Entering Gaussian System, Link 0=g09 Initial command: /usr/local/packages/license/gaussian/g09-d01/g09/l1.exe "/var/scratch/Gau-49786.inp" -scrdir="/var/scratch/" Entering Link 1 = /usr/local/packages/license/gaussian/g09-d01/g09/l1.exe PID= 49787. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Mar-2016 ****************************************** %chk=tyr210-resp.chk ---------------------------------------------------- # opt hf/6-31g* geom=connectivity pop=mk iop(6/33=2) ---------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2; 99/9=1/99; -------- Required -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N(PDBName=N,ResName=TYR,ResNum=210_A) -1 32.005 3.962 0.136 C(PDBName=CA,ResName=TYR,ResNum=210_A) -1 31.939 2.543 0.469 C(PDBName=C,ResName=TYR,ResNum=210_A) -1 30.886 1.781 -0.329 O(PDBName=O,ResName=TYR,ResNum=210_A) -1 30.54109 0.62458 0.02779 C(PDBName=CB,ResName=TYR,ResNum=210_A) -1 31.729 2.38 1.981 C(PDBName=CG,ResName=TYR,ResNum=210_A) -1 32.737 3.161 2.8 C(PDBName=CD1,ResName=TYR,ResNum=210_A) -1 32.659 4.544 2.898 C(PDBName=CD2,ResName=TYR,ResNum=210_A) -1 33.815 2.529 3.403 C(PDBName=CE1,ResName=TYR,ResNum=210_A) -1 33.63 5.275 3.575 C(PDBName=CE2,ResName=TYR,ResNum=210_A) -1 34.798 3.256 4.078 C(PDBName=CZ,ResName=TYR,ResNum=210_A) -1 34.697 4.623 4.157 O(PDBName=OH,ResName=TYR,ResNum=210_A) -1 35.674 5.347 4.803 H(PDBName=1HB,ResName=TYR,ResNum=210_A) 0 30.77406 2.81227 2.19581 H(PDBName=2HB,ResName=TYR,ResNum=210_A) 0 31.90929 1.34735 2.19556 H(PDBName=HD1,ResName=TYR,ResNum=210_A) 0 31.83681 5.05697 2.44439 H(PDBName=HD2,ResName=TYR,ResNum=210_A) 0 33.8948 1.46331 3.3498 H(PDBName=HE1,ResName=TYR,ResNum=210_A) 0 33.54928 6.33972 3.64396 H(PDBName=HE2,ResName=TYR,ResNum=210_A) 0 35.62515 2.75054 4.53102 H(PDBName=HH,ResName=TYR,ResNum=210_A) 0 36.38435 4.75894 5.06983 H(PDBName=HA,ResName=TYR,ResNum=210_A) 0 32.87417 2.10436 0.1898 H(PDBName=1H,ResName=TYR,ResNum=210_A) 0 32.71103 4.4021 0.69083 H(PDBName=2H,ResName=TYR,ResNum=210_A) 0 31.12031 4.38951 0.32188 H(PDBName=3H,ResName=TYR,ResNum=210_A) 0 32.2289 4.06694 -0.83295 O(PDBName=OXT,ResName=TYR,ResNum=210_A) 0 30.29067 2.38068 -1.48263 Center= 32.84620433 3.41242783 2.09650438 Residue 1 PDB Number 210_A TYR charge 0.00000000 layers R AvRTP= 0.00000000 90.00000000 90.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) 32.005 Frozen ! ! Y1 R(1,-2) 3.962 Frozen ! ! Z1 R(1,-3) 0.136 Frozen ! ! X2 R(2,-1) 31.939 Frozen ! ! Y2 R(2,-2) 2.543 Frozen ! ! Z2 R(2,-3) 0.469 Frozen ! ! X3 R(3,-1) 30.886 Frozen ! ! Y3 R(3,-2) 1.781 Frozen ! ! Z3 R(3,-3) -0.329 Frozen ! ! X4 R(4,-1) 30.5411 Frozen ! ! Y4 R(4,-2) 0.6246 Frozen ! ! Z4 R(4,-3) 0.0278 Frozen ! ! X5 R(5,-1) 31.729 Frozen ! ! Y5 R(5,-2) 2.38 Frozen ! ! Z5 R(5,-3) 1.981 Frozen ! ! X6 R(6,-1) 32.737 Frozen ! ! Y6 R(6,-2) 3.161 Frozen ! ! Z6 R(6,-3) 2.8 Frozen ! ! X7 R(7,-1) 32.659 Frozen ! ! Y7 R(7,-2) 4.544 Frozen ! ! Z7 R(7,-3) 2.898 Frozen ! ! X8 R(8,-1) 33.815 Frozen ! ! Y8 R(8,-2) 2.529 Frozen ! ! Z8 R(8,-3) 3.403 Frozen ! ! X9 R(9,-1) 33.63 Frozen ! ! Y9 R(9,-2) 5.275 Frozen ! ! Z9 R(9,-3) 3.575 Frozen ! ! X10 R(10,-1) 34.798 Frozen ! ! Y10 R(10,-2) 3.256 Frozen ! ! Z10 R(10,-3) 4.078 Frozen ! ! X11 R(11,-1) 34.697 Frozen ! ! Y11 R(11,-2) 4.623 Frozen ! ! Z11 R(11,-3) 4.157 Frozen ! ! X12 R(12,-1) 35.674 Frozen ! ! Y12 R(12,-2) 5.347 Frozen ! ! Z12 R(12,-3) 4.803 Frozen ! ! R1 R(1,21) 1.0 estimate D2E/DX2 ! ! R2 R(1,22) 1.0 estimate D2E/DX2 ! ! R3 R(1,23) 1.0 estimate D2E/DX2 ! ! R4 R(2,20) 1.07 estimate D2E/DX2 ! ! R5 R(3,24) 1.43 estimate D2E/DX2 ! ! R6 R(5,13) 1.07 estimate D2E/DX2 ! ! R7 R(5,14) 1.07 estimate D2E/DX2 ! ! R8 R(7,15) 1.07 estimate D2E/DX2 ! ! R9 R(8,16) 1.07 estimate D2E/DX2 ! ! R10 R(9,17) 1.07 estimate D2E/DX2 ! ! R11 R(10,18) 1.07 estimate D2E/DX2 ! ! R12 R(12,19) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(21,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,20) 107.434 estimate D2E/DX2 ! ! A8 A(3,2,20) 105.1929 estimate D2E/DX2 ! ! A9 A(5,2,20) 109.452 estimate D2E/DX2 ! ! A10 A(2,3,24) 120.0 estimate D2E/DX2 ! ! A11 A(4,3,24) 120.0 estimate D2E/DX2 ! ! A12 A(2,5,13) 106.0761 estimate D2E/DX2 ! ! A13 A(2,5,14) 106.0761 estimate D2E/DX2 ! ! A14 A(6,5,13) 106.0761 estimate D2E/DX2 ! ! A15 A(6,5,14) 106.0761 estimate D2E/DX2 ! ! A16 A(13,5,14) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,15) 119.3865 estimate D2E/DX2 ! ! A18 A(9,7,15) 119.3865 estimate D2E/DX2 ! ! A19 A(6,8,16) 119.3406 estimate D2E/DX2 ! ! A20 A(10,8,16) 119.3406 estimate D2E/DX2 ! ! A21 A(7,9,17) 120.1028 estimate D2E/DX2 ! ! A22 A(11,9,17) 120.1028 estimate D2E/DX2 ! ! A23 A(8,10,18) 120.1877 estimate D2E/DX2 ! ! A24 A(11,10,18) 120.1877 estimate D2E/DX2 ! ! A25 A(11,12,19) 109.4712 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(21,1,2,5) 54.615 estimate D2E/DX2 ! ! D3 D(21,1,2,20) -64.1825 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(22,1,2,5) -65.385 estimate D2E/DX2 ! ! D6 D(22,1,2,20) 175.8175 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(23,1,2,5) 174.615 estimate D2E/DX2 ! ! D9 D(23,1,2,20) 55.8175 estimate D2E/DX2 ! ! D10 D(1,2,3,24) 13.6959 estimate D2E/DX2 ! ! D11 D(5,2,3,24) 137.9734 estimate D2E/DX2 ! ! D12 D(20,2,3,4) 76.5614 estimate D2E/DX2 ! ! D13 D(20,2,3,24) -103.4386 estimate D2E/DX2 ! ! D14 D(1,2,5,13) 63.8409 estimate D2E/DX2 ! ! D15 D(1,2,5,14) -167.5081 estimate D2E/DX2 ! ! D16 D(3,2,5,13) -62.6049 estimate D2E/DX2 ! ! D17 D(3,2,5,14) 66.0461 estimate D2E/DX2 ! ! D18 D(20,2,5,6) 65.7071 estimate D2E/DX2 ! ! D19 D(20,2,5,13) -178.6184 estimate D2E/DX2 ! ! D20 D(20,2,5,14) -49.9674 estimate D2E/DX2 ! ! D21 D(13,5,6,7) -42.3679 estimate D2E/DX2 ! ! D22 D(13,5,6,8) 141.8675 estimate D2E/DX2 ! ! D23 D(14,5,6,7) -171.0189 estimate D2E/DX2 ! ! D24 D(14,5,6,8) 13.2166 estimate D2E/DX2 ! ! D25 D(5,6,7,15) 4.2564 estimate D2E/DX2 ! ! D26 D(8,6,7,15) -179.8428 estimate D2E/DX2 ! ! D27 D(5,6,8,16) -4.6312 estimate D2E/DX2 ! ! D28 D(7,6,8,16) 179.4762 estimate D2E/DX2 ! ! D29 D(6,7,9,17) -179.6707 estimate D2E/DX2 ! ! D30 D(15,7,9,11) -179.6707 estimate D2E/DX2 ! ! D31 D(15,7,9,17) 0.3293 estimate D2E/DX2 ! ! D32 D(6,8,10,18) -179.5956 estimate D2E/DX2 ! ! D33 D(16,8,10,11) -179.5956 estimate D2E/DX2 ! ! D34 D(16,8,10,18) 0.4044 estimate D2E/DX2 ! ! D35 D(17,9,11,10) 179.543 estimate D2E/DX2 ! ! D36 D(17,9,11,12) -1.3808 estimate D2E/DX2 ! ! D37 D(18,10,11,9) -179.9025 estimate D2E/DX2 ! ! D38 D(18,10,11,12) 1.0213 estimate D2E/DX2 ! ! D39 D(9,11,12,19) -174.1672 estimate D2E/DX2 ! ! D40 D(10,11,12,19) 4.912 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 123 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.774064 2.812265 2.195813 14 1 0 31.909287 1.347352 2.195559 15 1 0 31.836806 5.056968 2.444391 16 1 0 33.894796 1.463307 3.349802 17 1 0 33.549284 6.339720 3.643960 18 1 0 35.625152 2.750538 4.531021 19 1 0 36.384347 4.758944 5.069828 20 1 0 32.874170 2.104358 0.189803 21 1 0 32.711026 4.402104 0.690829 22 1 0 31.120307 4.389510 0.321884 23 1 0 32.228903 4.066941 -0.832945 24 8 0 30.290668 2.380682 -1.482630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.660812 2.100348 2.729600 3.088782 1.070000 14 H 3.329764 2.100348 2.758363 2.663377 1.070000 15 H 2.560452 3.198851 4.396328 5.211997 2.718917 16 H 4.488131 3.645531 4.763125 4.794428 2.721142 17 H 4.510449 5.204658 6.607528 7.401942 4.664574 18 H 5.821456 5.489153 6.857067 7.116630 4.671178 19 H 6.645033 6.770461 8.261193 8.755497 6.072272 20 H 2.051629 1.070000 2.080033 2.767533 2.143777 21 H 1.000000 2.025216 3.352754 4.406578 2.591876 22 H 1.000000 2.025216 2.698680 3.820562 2.676061 23 H 1.000000 2.025216 2.698680 3.929303 3.318729 24 O 2.838919 2.559727 1.430000 2.329803 3.750404 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.083213 2.654234 3.284026 4.015419 4.464481 14 H 2.083213 3.357685 2.546752 4.504456 3.940962 15 H 2.128732 1.070000 3.350045 2.131046 3.831558 16 H 2.127190 3.349924 1.070000 3.827511 2.135369 17 H 3.387674 2.138615 3.827565 1.070000 3.355147 18 H 3.392099 3.831621 2.144332 3.356712 1.070000 19 H 4.583523 4.317551 3.788471 3.176044 2.399804 20 H 2.819297 3.651367 3.374925 4.699341 4.488371 21 H 2.447369 2.212339 3.476082 3.150381 4.140283 22 H 3.203747 3.004633 4.496237 4.203025 5.377609 23 H 3.778516 3.785832 4.777468 4.780425 5.601363 24 O 4.993431 5.429444 6.025968 6.716236 7.211298 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.744938 6.101776 0.000000 14 H 4.727416 6.080213 1.853294 0.000000 15 H 3.361855 4.513448 2.495977 3.718658 0.000000 16 H 3.358387 4.512253 3.590312 2.299558 4.239044 17 H 2.127814 2.615968 4.716133 5.450797 2.452957 18 H 2.123081 2.611125 5.384242 4.607707 4.901551 19 H 1.923246 0.960000 6.597332 6.318745 5.259455 20 H 5.040329 6.295662 2.989256 2.350982 3.857097 21 H 4.000903 5.155773 2.923078 3.498358 2.065935 22 H 5.249321 6.460132 2.473701 3.658944 2.337501 23 H 5.594664 6.728382 3.586662 4.082910 3.445987 24 O 7.499945 8.791385 3.735087 4.149310 4.997454 16 17 18 19 20 16 H 0.000000 17 H 4.897481 0.000000 18 H 2.458938 4.240087 0.000000 19 H 4.474101 3.545354 2.213682 0.000000 20 H 3.382043 5.506838 5.179925 6.571363 0.000000 21 H 4.136179 3.630153 5.095770 5.726801 2.357388 22 H 5.042692 4.554057 6.379396 7.098561 2.883643 23 H 5.200912 5.191494 6.483792 7.251850 2.305236 24 O 6.097844 7.250826 8.047204 9.258712 3.089962 21 22 23 24 21 H 0.000000 22 H 1.632993 0.000000 23 H 1.632993 1.632993 0.000000 24 O 3.829909 2.824882 2.649964 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.441501 -1.439714 -0.452609 2 6 0 1.804184 -0.027847 -0.390153 3 6 0 3.290083 0.206155 -0.137954 4 8 0 3.699640 1.348803 0.193993 5 6 0 0.935087 0.679238 0.659377 6 6 0 -0.546100 0.429745 0.457823 7 6 0 -1.110401 -0.801996 0.762380 8 6 0 -1.363852 1.392245 -0.116628 9 6 0 -2.450502 -1.066477 0.498351 10 6 0 -2.708147 1.132325 -0.391863 11 6 0 -3.239146 -0.095502 -0.082652 12 8 0 -4.558384 -0.364827 -0.370915 13 1 0 1.185247 0.234234 1.599745 14 1 0 1.082178 1.728197 0.507888 15 1 0 -0.503242 -1.561807 1.208411 16 1 0 -0.956396 2.352856 -0.353496 17 1 0 -2.868059 -2.020199 0.745255 18 1 0 -3.320797 1.885777 -0.841162 19 1 0 -4.938599 0.374811 -0.850469 20 1 0 1.613389 0.395106 -1.354314 21 1 0 0.459140 -1.524461 -0.619297 22 1 0 1.671847 -1.881707 0.414330 23 1 0 1.944940 -1.880639 -1.195665 24 8 0 4.217822 -0.872913 -0.278710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255491 0.3444579 0.3163323 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 765.6104564508 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 3.92D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.148764994 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62006 -20.47220 -20.43653 -15.73855 -11.33428 Alpha occ. eigenvalues -- -11.31860 -11.31745 -11.28128 -11.27536 -11.27360 Alpha occ. eigenvalues -- -11.27008 -11.26902 -11.26737 -1.42696 -1.38682 Alpha occ. eigenvalues -- -1.29765 -1.19958 -1.14749 -1.10700 -1.06241 Alpha occ. eigenvalues -- -1.03473 -0.93011 -0.89544 -0.85004 -0.83940 Alpha occ. eigenvalues -- -0.82577 -0.76902 -0.74904 -0.71516 -0.68345 Alpha occ. eigenvalues -- -0.67955 -0.65045 -0.63118 -0.61762 -0.61098 Alpha occ. eigenvalues -- -0.58178 -0.57975 -0.57178 -0.53736 -0.52883 Alpha occ. eigenvalues -- -0.50859 -0.50216 -0.46174 -0.38184 -0.36395 Alpha occ. eigenvalues -- -0.34601 -0.33609 -0.31741 Alpha virt. eigenvalues -- 0.08821 0.11815 0.14347 0.19233 0.19413 Alpha virt. eigenvalues -- 0.20651 0.22123 0.22973 0.25555 0.27236 Alpha virt. eigenvalues -- 0.28236 0.29151 0.31271 0.32519 0.33378 Alpha virt. eigenvalues -- 0.36043 0.37894 0.39875 0.42237 0.44360 Alpha virt. eigenvalues -- 0.46539 0.48516 0.49459 0.52588 0.57000 Alpha virt. eigenvalues -- 0.58630 0.65915 0.68129 0.68628 0.71071 Alpha virt. eigenvalues -- 0.71668 0.72841 0.76364 0.78044 0.78964 Alpha virt. eigenvalues -- 0.79410 0.79981 0.80875 0.83265 0.83990 Alpha virt. eigenvalues -- 0.85163 0.85674 0.86969 0.88445 0.92773 Alpha virt. eigenvalues -- 0.93349 0.94346 0.95885 0.97647 0.99028 Alpha virt. eigenvalues -- 1.04180 1.05008 1.05501 1.07259 1.08315 Alpha virt. eigenvalues -- 1.08884 1.09601 1.11141 1.12895 1.13148 Alpha virt. eigenvalues -- 1.13976 1.15436 1.16404 1.18518 1.19402 Alpha virt. eigenvalues -- 1.20411 1.21510 1.22762 1.24427 1.26583 Alpha virt. eigenvalues -- 1.27823 1.29665 1.34446 1.36019 1.38005 Alpha virt. eigenvalues -- 1.39517 1.41666 1.44250 1.45630 1.45792 Alpha virt. eigenvalues -- 1.47224 1.49492 1.52352 1.56109 1.58856 Alpha virt. eigenvalues -- 1.59890 1.63847 1.67423 1.69272 1.70443 Alpha virt. eigenvalues -- 1.75087 1.75620 1.78508 1.81128 1.82935 Alpha virt. eigenvalues -- 1.88842 1.94441 1.98466 2.00767 2.01723 Alpha virt. eigenvalues -- 2.05500 2.07309 2.08218 2.10619 2.11530 Alpha virt. eigenvalues -- 2.12151 2.14046 2.17504 2.20027 2.23359 Alpha virt. eigenvalues -- 2.23855 2.24418 2.25585 2.27377 2.29211 Alpha virt. eigenvalues -- 2.30002 2.32317 2.33628 2.37258 2.37543 Alpha virt. eigenvalues -- 2.38959 2.39392 2.41553 2.43746 2.46329 Alpha virt. eigenvalues -- 2.53052 2.55650 2.58511 2.59479 2.63640 Alpha virt. eigenvalues -- 2.65135 2.68569 2.70552 2.72961 2.73676 Alpha virt. eigenvalues -- 2.78815 2.80283 2.85664 2.88614 2.91652 Alpha virt. eigenvalues -- 2.92441 2.94830 2.97473 2.98698 3.01707 Alpha virt. eigenvalues -- 3.08152 3.11399 3.12184 3.20938 3.23581 Alpha virt. eigenvalues -- 3.26906 3.29092 3.40061 3.46152 3.47641 Alpha virt. eigenvalues -- 3.80102 4.15411 4.33047 4.33419 4.50063 Alpha virt. eigenvalues -- 4.52875 4.55968 4.61664 4.66067 4.74010 Alpha virt. eigenvalues -- 4.78792 4.87724 5.02003 5.16195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.018767 0.091090 -0.037064 0.001955 -0.069815 -0.004140 2 C 0.091090 5.634296 0.183027 -0.099570 0.311246 -0.063778 3 C -0.037064 0.183027 4.200633 0.494251 -0.035407 0.005046 4 O 0.001955 -0.099570 0.494251 8.315461 0.008579 0.000868 5 C -0.069815 0.311246 -0.035407 0.008579 5.183271 0.253571 6 C -0.004140 -0.063778 0.005046 0.000868 0.253571 5.013904 7 C -0.023592 -0.006135 -0.000231 -0.000006 -0.049942 0.512213 8 C 0.000643 -0.001694 -0.000009 -0.000015 -0.034269 0.582370 9 C -0.001044 0.000041 -0.000002 0.000000 0.003332 -0.049351 10 C 0.000045 -0.000154 0.000000 0.000000 0.004492 -0.046766 11 C 0.000035 0.000035 0.000000 0.000000 -0.000028 -0.027355 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 13 H -0.000092 -0.054832 -0.002197 0.000497 0.410816 -0.063280 14 H 0.003670 -0.035062 -0.002454 0.008210 0.400843 -0.050607 15 H -0.000918 0.000005 -0.000066 0.000002 0.000072 -0.047935 16 H 0.000006 0.000088 -0.000002 -0.000001 -0.002415 -0.030027 17 H -0.000012 -0.000001 0.000000 0.000000 -0.000078 0.002250 18 H 0.000000 0.000001 0.000000 0.000000 -0.000093 0.002155 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 20 H -0.040477 0.391541 -0.018584 0.000171 -0.032693 -0.002636 21 H 0.282153 -0.025775 0.002740 -0.000038 -0.007050 0.012504 22 H 0.300258 -0.026972 0.002136 0.000084 -0.001134 -0.001468 23 H 0.295669 -0.024899 0.004085 0.000270 0.004875 -0.000157 24 O 0.002258 -0.099107 0.447742 -0.080688 0.000700 -0.000041 7 8 9 10 11 12 1 N -0.023592 0.000643 -0.001044 0.000045 0.000035 0.000000 2 C -0.006135 -0.001694 0.000041 -0.000154 0.000035 0.000000 3 C -0.000231 -0.000009 -0.000002 0.000000 0.000000 0.000000 4 O -0.000006 -0.000015 0.000000 0.000000 0.000000 0.000000 5 C -0.049942 -0.034269 0.003332 0.004492 -0.000028 0.000000 6 C 0.512213 0.582370 -0.049351 -0.046766 -0.027355 0.000037 7 C 5.051669 -0.039471 0.531286 -0.038485 -0.036384 0.002338 8 C -0.039471 4.910089 -0.035701 0.498703 -0.031201 0.004313 9 C 0.531286 -0.035701 4.931861 -0.057021 0.582343 -0.042879 10 C -0.038485 0.498703 -0.057021 5.058677 0.552643 -0.058448 11 C -0.036384 -0.031201 0.582343 0.552643 4.362904 0.263758 12 O 0.002338 0.004313 -0.042879 -0.058448 0.263758 8.335454 13 H 0.000384 0.001059 0.000191 -0.000073 -0.000011 0.000000 14 H 0.003235 -0.001870 -0.000050 0.000229 -0.000020 0.000000 15 H 0.383744 0.002732 -0.021006 0.000233 0.001728 -0.000042 16 H 0.003221 0.378270 0.000192 -0.023531 0.001191 -0.000041 17 H -0.030925 -0.000138 0.375693 0.003902 -0.023767 -0.000516 18 H 0.000222 -0.020188 0.002859 0.377446 -0.036125 -0.003171 19 H -0.000165 0.000573 0.003802 0.001889 -0.030856 0.266206 20 H 0.000552 0.001495 -0.000021 -0.000033 -0.000009 0.000000 21 H 0.022151 -0.000153 0.001369 -0.000289 -0.000231 0.000001 22 H 0.000598 0.000011 0.000025 0.000000 -0.000002 0.000000 23 H 0.000414 -0.000017 0.000005 -0.000001 0.000000 0.000000 24 O -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N -0.000092 0.003670 -0.000918 0.000006 -0.000012 0.000000 2 C -0.054832 -0.035062 0.000005 0.000088 -0.000001 0.000001 3 C -0.002197 -0.002454 -0.000066 -0.000002 0.000000 0.000000 4 O 0.000497 0.008210 0.000002 -0.000001 0.000000 0.000000 5 C 0.410816 0.400843 0.000072 -0.002415 -0.000078 -0.000093 6 C -0.063280 -0.050607 -0.047935 -0.030027 0.002250 0.002155 7 C 0.000384 0.003235 0.383744 0.003221 -0.030925 0.000222 8 C 0.001059 -0.001870 0.002732 0.378270 -0.000138 -0.020188 9 C 0.000191 -0.000050 -0.021006 0.000192 0.375693 0.002859 10 C -0.000073 0.000229 0.000233 -0.023531 0.003902 0.377446 11 C -0.000011 -0.000020 0.001728 0.001191 -0.023767 -0.036125 12 O 0.000000 0.000000 -0.000042 -0.000041 -0.000516 -0.003171 13 H 0.486242 0.001018 0.001433 -0.000023 -0.000001 0.000002 14 H 0.001018 0.414761 -0.000046 0.002628 0.000002 -0.000003 15 H 0.001433 -0.000046 0.489575 -0.000133 -0.001783 0.000012 16 H -0.000023 0.002628 -0.000133 0.444731 0.000010 -0.001403 17 H -0.000001 0.000002 -0.001783 0.000010 0.441597 -0.000106 18 H 0.000002 -0.000003 0.000012 -0.001403 -0.000106 0.459834 19 H 0.000000 0.000000 0.000003 -0.000008 -0.000120 0.004311 20 H 0.004174 0.000061 0.000010 0.000095 0.000000 0.000001 21 H 0.000757 0.000006 -0.003579 0.000003 0.000028 0.000000 22 H 0.004116 0.000060 0.000885 -0.000001 0.000000 0.000000 23 H -0.000239 -0.000084 0.000202 0.000000 0.000000 0.000000 24 O 0.000226 0.000131 -0.000006 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 N 0.000000 -0.040477 0.282153 0.300258 0.295669 0.002258 2 C 0.000000 0.391541 -0.025775 -0.026972 -0.024899 -0.099107 3 C 0.000000 -0.018584 0.002740 0.002136 0.004085 0.447742 4 O 0.000000 0.000171 -0.000038 0.000084 0.000270 -0.080688 5 C 0.000000 -0.032693 -0.007050 -0.001134 0.004875 0.000700 6 C 0.000002 -0.002636 0.012504 -0.001468 -0.000157 -0.000041 7 C -0.000165 0.000552 0.022151 0.000598 0.000414 -0.000002 8 C 0.000573 0.001495 -0.000153 0.000011 -0.000017 0.000000 9 C 0.003802 -0.000021 0.001369 0.000025 0.000005 0.000000 10 C 0.001889 -0.000033 -0.000289 0.000000 -0.000001 0.000000 11 C -0.030856 -0.000009 -0.000231 -0.000002 0.000000 0.000000 12 O 0.266206 0.000000 0.000001 0.000000 0.000000 0.000000 13 H 0.000000 0.004174 0.000757 0.004116 -0.000239 0.000226 14 H 0.000000 0.000061 0.000006 0.000060 -0.000084 0.000131 15 H 0.000003 0.000010 -0.003579 0.000885 0.000202 -0.000006 16 H -0.000008 0.000095 0.000003 -0.000001 0.000000 0.000000 17 H -0.000120 0.000000 0.000028 0.000000 0.000000 0.000000 18 H 0.004311 0.000001 0.000000 0.000000 0.000000 0.000000 19 H 0.291918 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.455597 -0.001124 0.004062 -0.003513 0.000240 21 H 0.000000 -0.001124 0.288118 -0.007446 -0.008648 0.000331 22 H 0.000000 0.004062 -0.007446 0.274004 -0.007915 0.007815 23 H 0.000000 -0.003513 -0.008648 -0.007915 0.259518 0.014642 24 O 0.000000 0.000240 0.000331 0.007815 0.014642 8.525588 Mulliken charges: 1 1 N -0.819394 2 C -0.173389 3 C 0.756354 4 O -0.650029 5 C -0.348874 6 C 0.002621 7 C -0.286690 8 C -0.215533 9 C -0.225922 10 C -0.273457 11 C 0.421352 12 O -0.767009 13 H 0.209833 14 H 0.255344 15 H 0.194879 16 H 0.227149 17 H 0.233966 18 H 0.214245 19 H 0.462445 20 H 0.241090 21 H 0.444173 22 H 0.450884 23 H 0.465793 24 O -0.819830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.541455 2 C 0.067701 3 C 0.756354 4 O -0.650029 5 C 0.116303 6 C 0.002621 7 C -0.091811 8 C 0.011616 9 C 0.008044 10 C -0.059212 11 C 0.421352 12 O -0.304564 24 O -0.819830 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 33431116 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.75D+01 NSMCal= 2775 NSMKep= 2405 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 24. PRISM was handed 33213998 working-precision words and 2405 shell-pairs IPart= 0 NShTot= 2405 NBatch= 45 AvBLen= 53.4 PrSmSu: NxtVal= 25. Electronic moments (au): -96.00000000 -4.92352179 -1.22879826 -0.88957404 -2753.55139741 -403.50820933 -141.80220315 -10.57716487 2.63368460 -2.46382790 59.65376779 -74.32542300 -45.87437343 -211.59366137 180.61049037 822.07362252 41.59019125 35.67672126 13.76534136 -368.97443807 -144044.04755712 -3903.96328074 -733.26654745 -2878.16173960 -2941.81781982 266.54235741 67.68085427 52.47022091 43.80705585 -9565.95424681 -2976.93175995 -631.87148678 -419.48566058 85.81034867 -8.06505910 Electronic spatial extent (au): = 3298.8618 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 96.00000000 0.00000000 0.00000000 0.00000000 2651.27662544 352.72685677 87.77632810 0.00000000 0.00000000 0.00000000 -511.23904311 40.98848001 30.82876937 183.90707889 -136.26070812 -858.41193127 -30.74447724 -46.25749737 -23.35458273 379.46424723 131777.51627837 2688.18477583 258.42130497 2446.01965029 3366.58345352 -386.37912049 -77.03326366 -26.86734252 -25.66245101 7644.62522561 1448.86603256 353.88122560 249.94316485 -95.49101415 -23.80106220 Total moments (au): 0.00000000 -4.92352179 -1.22879826 -0.88957404 -102.27477197 -50.78135256 -54.02587505 -10.57716487 2.63368460 -2.46382790 -451.58527532 -33.33694298 -15.04560406 -27.68658248 44.34978225 -36.33830874 10.84571401 -10.58077611 -9.58924136 10.48980916 -12266.53127876 -1215.77850491 -474.84524248 -432.14208931 424.76563370 -119.83676308 -9.35240940 25.60287839 18.14460484 -1921.32902120 -1528.06572738 -277.99026118 -169.54249573 -9.68066548 -31.86612130 Traceless Quadrup. (au): -33.24743878 18.24598063 15.00145814 -10.57716487 2.63368460 -2.46382790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.5143 Y= -3.1233 Z= -2.2611 Tot= 13.0949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.5631 YY= -68.3027 ZZ= -72.6666 XY= -14.2266 XZ= 3.5424 YZ= -3.3139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7189 YY= 24.5415 ZZ= 20.1775 XY= -14.2266 XZ= 3.5424 YZ= -3.3139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -321.4210 YYY= -23.7280 ZZZ= -10.7089 XYY= -19.7062 XXY= 31.5665 XXZ= -25.8642 XZZ= 7.7196 YZZ= -7.5310 YYZ= -6.8253 XYZ= 7.4662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4620.1636 YYYY= -457.9205 ZZZZ= -178.8495 XXXY= -162.7654 XXXZ= 159.9871 YYYX= -45.1363 YYYZ= -3.5226 ZZZX= 9.6433 ZZZY= 6.8341 XXYY= -723.6646 XXZZ= -575.5428 YYZZ= -104.7045 XXYZ= -63.8578 YYXZ= -3.6462 ZZXY= -12.0023 N-N= 7.656104564508D+02 E-N=-2.998395009516D+03 KE= 6.248795433641D+02 Entering OneElI... OneElI was handed 33453952 working-precision words. Calculate electrostatic properties NBasis = 217 MinDer = 0 MaxDer = 0 NGrid = 24 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 17.30 Shift= 9.332599 3.817622 2.559283 Box 1 Number 0 centers from 1 to 74: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.56D+01 NSMCal= 2775 NSMKep= 2250 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 33251697 working-precision words and 2250 shell-pairs IPart= 0 NShTot= 54000 NBatch= 2250 AvBLen= 24.0 PrSmSu: NxtVal= 513. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.020098 0.041129 -0.061227 2 Atom 0.249841 -0.444460 0.194619 3 Atom 0.158298 0.320942 -0.479239 4 Atom 1.237443 -0.568570 -0.668872 5 Atom -0.079199 0.087112 -0.007913 6 Atom 0.113393 0.103421 -0.216814 7 Atom 0.135223 0.097486 -0.232710 8 Atom 0.157916 0.114534 -0.272450 9 Atom 0.116165 0.076745 -0.192911 10 Atom 0.121759 0.067929 -0.189688 11 Atom -0.154678 0.316313 -0.161634 12 Atom -1.158447 0.203770 0.954677 13 Atom 0.139143 0.084137 -0.223280 14 Atom 0.154927 -0.312236 0.157309 15 Atom -0.008594 -0.084893 0.093487 16 Atom 0.084755 -0.236460 0.151705 17 Atom 0.084056 -0.235062 0.151006 18 Atom -0.009787 -0.084561 0.094348 19 Atom 0.103507 -0.187691 0.084184 20 Atom 0.158199 0.076075 -0.234273 21 Atom -0.364628 0.190557 0.174070 22 Atom 0.179389 0.074744 -0.254133 23 Atom 0.064639 0.071882 -0.136521 24 Atom -0.138420 -0.191081 0.329501 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003201 -0.022967 0.017815 2 Atom -0.146644 0.033776 -0.023984 3 Atom -0.016416 0.068381 0.201084 4 Atom -0.974911 -0.064672 -0.124817 5 Atom 0.035748 0.044839 -0.058182 6 Atom 0.020611 0.076798 -0.155482 7 Atom 0.094606 0.082676 -0.129016 8 Atom 0.026293 0.126677 -0.159329 9 Atom 0.047652 0.100547 -0.119163 10 Atom 0.062111 0.080075 -0.102082 11 Atom -0.038446 0.049016 -0.228218 12 Atom 0.304053 -1.062151 0.838100 13 Atom 0.052105 -0.103751 0.177786 14 Atom -0.063483 0.010488 0.058467 15 Atom 0.203968 -0.115357 0.153183 16 Atom -0.169629 0.036031 0.105337 17 Atom -0.171314 0.038801 0.109393 18 Atom 0.194373 -0.127783 0.154527 19 Atom 0.199503 -0.149550 0.284233 20 Atom 0.030240 -0.088087 0.167000 21 Atom -0.055932 -0.097322 -0.010224 22 Atom 0.059675 -0.114124 0.232730 23 Atom 0.134841 0.222440 -0.198620 24 Atom 1.660485 0.339428 0.114374 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0702 0.337 0.120 0.112 0.2487 -0.1600 0.9553 1 N(14) Bbb 0.0260 -0.125 -0.045 -0.042 0.9679 0.0769 -0.2391 Bcc 0.0442 -0.212 -0.076 -0.071 -0.0352 0.9841 0.1740 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 17 19:16:59 2016, MaxMem= 33554432 cpu: 0.1 FitSet: NAtFit= 24 NAtPot= 24 NAtFrz= 0 MDM= 28 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 7 1.50 2 6 1.50 3 6 1.50 4 8 1.40 5 6 1.50 6 6 1.50 7 6 1.50 8 6 1.50 9 6 1.50 10 6 1.50 11 6 1.50 12 8 1.40 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 18 1 1.20 19 1 1.20 20 1 1.20 21 1 1.20 22 1 1.20 23 1 1.20 24 8 1.40 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 1.441501 -1.439714 -0.452609 Atomic Center 2 is at 1.804184 -0.027847 -0.390153 Atomic Center 3 is at 3.290083 0.206155 -0.137954 Atomic Center 4 is at 3.699640 1.348803 0.193993 Atomic Center 5 is at 0.935087 0.679238 0.659377 Atomic Center 6 is at -0.546100 0.429745 0.457823 Atomic Center 7 is at -1.110401 -0.801996 0.762380 Atomic Center 8 is at -1.363852 1.392245 -0.116628 Atomic Center 9 is at -2.450502 -1.066477 0.498351 Atomic Center 10 is at -2.708147 1.132325 -0.391863 Atomic Center 11 is at -3.239146 -0.095502 -0.082652 Atomic Center 12 is at -4.558384 -0.364827 -0.370915 Atomic Center 13 is at 1.185247 0.234234 1.599745 Atomic Center 14 is at 1.082178 1.728197 0.507888 Atomic Center 15 is at -0.503242 -1.561807 1.208411 Atomic Center 16 is at -0.956396 2.352856 -0.353496 Atomic Center 17 is at -2.868059 -2.020199 0.745255 Atomic Center 18 is at -3.320797 1.885777 -0.841162 Atomic Center 19 is at -4.938599 0.374811 -0.850469 Atomic Center 20 is at 1.613389 0.395106 -1.354314 Atomic Center 21 is at 0.459140 -1.524461 -0.619297 Atomic Center 22 is at 1.671847 -1.881707 0.414330 Atomic Center 23 is at 1.944940 -1.880639 -1.195665 Atomic Center 24 is at 4.217822 -0.872913 -0.278710 ESP Fit Center 25 is at 0.696830 -3.403248 -0.452609 ESP Fit Center 26 is at 1.694628 -3.524402 -0.452609 ESP Fit Center 27 is at 3.290083 0.206155 1.962046 ESP Fit Center 28 is at 4.340083 0.206155 1.680700 ESP Fit Center 29 is at 2.765083 -0.703171 1.680700 ESP Fit Center 30 is at 3.815083 -0.703171 1.680700 ESP Fit Center 31 is at 4.340083 0.206155 -1.956607 ESP Fit Center 32 is at 3.815083 1.115482 -1.956607 ESP Fit Center 33 is at 3.290083 0.206155 -2.237954 ESP Fit Center 34 is at 3.699640 1.348803 2.153993 ESP Fit Center 35 is at 4.679640 1.348803 1.891403 ESP Fit Center 36 is at 4.189640 2.197508 1.891403 ESP Fit Center 37 is at 3.209640 2.197508 1.891403 ESP Fit Center 38 is at 2.719640 1.348803 1.891403 ESP Fit Center 39 is at 4.189640 0.500098 1.891403 ESP Fit Center 40 is at 5.397050 1.348803 1.173993 ESP Fit Center 41 is at 5.072873 2.346516 1.173993 ESP Fit Center 42 is at 4.224169 2.963136 1.173993 ESP Fit Center 43 is at 3.175112 2.963136 1.173993 ESP Fit Center 44 is at 5.072873 0.351091 1.173993 ESP Fit Center 45 is at 5.659640 1.348803 0.193993 ESP Fit Center 46 is at 5.397050 2.328803 0.193993 ESP Fit Center 47 is at 4.679640 3.046213 0.193993 ESP Fit Center 48 is at 3.699640 3.308803 0.193993 ESP Fit Center 49 is at 2.719640 3.046213 0.193993 ESP Fit Center 50 is at 5.397050 1.348803 -0.786007 ESP Fit Center 51 is at 5.072873 2.346516 -0.786007 ESP Fit Center 52 is at 4.224169 2.963136 -0.786007 ESP Fit Center 53 is at 3.175112 2.963136 -0.786007 ESP Fit Center 54 is at 2.326407 2.346516 -0.786007 ESP Fit Center 55 is at 4.679640 1.348803 -1.503417 ESP Fit Center 56 is at 4.189640 2.197508 -1.503417 ESP Fit Center 57 is at 3.209640 2.197508 -1.503417 ESP Fit Center 58 is at 0.410087 1.588565 2.478031 ESP Fit Center 59 is at 2.465035 1.662476 1.709377 ESP Fit Center 60 is at -0.546100 0.429745 2.557823 ESP Fit Center 61 is at -1.071100 1.339072 2.276476 ESP Fit Center 62 is at -1.071100 -0.479581 -1.360830 ESP Fit Center 63 is at -1.110401 -0.801996 2.862380 ESP Fit Center 64 is at -0.585401 0.107331 2.581033 ESP Fit Center 65 is at -1.635401 0.107331 2.581033 ESP Fit Center 66 is at -2.160401 -0.801996 2.581033 ESP Fit Center 67 is at -1.635401 -1.711323 2.581033 ESP Fit Center 68 is at -2.301366 0.572451 1.812380 ESP Fit Center 69 is at -1.110401 -0.801996 -1.337620 ESP Fit Center 70 is at -0.838852 2.301572 1.702026 ESP Fit Center 71 is at -1.888852 2.301572 1.702026 ESP Fit Center 72 is at -2.413852 1.392245 1.702026 ESP Fit Center 73 is at -2.554816 2.766692 0.933372 ESP Fit Center 74 is at -0.313852 1.392245 -1.935281 ESP Fit Center 75 is at -1.888852 2.301572 -1.935281 ESP Fit Center 76 is at -0.838852 0.482919 -1.935281 ESP Fit Center 77 is at -1.363852 1.392245 -2.216628 ESP Fit Center 78 is at -2.450502 -1.066477 2.598351 ESP Fit Center 79 is at -2.975502 -0.157151 2.317005 ESP Fit Center 80 is at -3.500502 -1.066477 2.317005 ESP Fit Center 81 is at -1.925502 -1.975804 2.317005 ESP Fit Center 82 is at -1.695006 -2.720782 -0.551649 ESP Fit Center 83 is at -1.400502 -1.066477 -1.320302 ESP Fit Center 84 is at -2.975502 -1.975804 -1.320302 ESP Fit Center 85 is at -1.925502 -1.975804 -1.320302 ESP Fit Center 86 is at -2.708147 1.132325 1.708137 ESP Fit Center 87 is at -3.233147 2.041652 1.426790 ESP Fit Center 88 is at -2.966968 2.932467 0.658137 ESP Fit Center 89 is at -3.899112 2.506771 0.658137 ESP Fit Center 90 is at -4.453132 1.644699 0.658137 ESP Fit Center 91 is at -1.658147 1.132325 -2.210517 ESP Fit Center 92 is at -2.183147 2.041652 -2.210517 ESP Fit Center 93 is at -3.233147 0.222998 -2.210517 ESP Fit Center 94 is at -2.183147 0.222998 -2.210517 ESP Fit Center 95 is at -2.708147 1.132325 -2.491863 ESP Fit Center 96 is at -2.714146 0.813824 1.736001 ESP Fit Center 97 is at -3.764146 0.813824 1.736001 ESP Fit Center 98 is at -4.289146 -0.095502 1.736001 ESP Fit Center 99 is at -4.430111 1.278944 0.967348 ESP Fit Center 100 is at -3.497967 -1.895644 -1.132652 ESP Fit Center 101 is at -2.714146 -1.004829 -1.901306 ESP Fit Center 102 is at -3.239146 -0.095502 -2.182652 ESP Fit Center 103 is at -4.558384 -0.364827 1.589085 ESP Fit Center 104 is at -5.048384 0.483878 1.326495 ESP Fit Center 105 is at -5.538384 -0.364827 1.326495 ESP Fit Center 106 is at -5.048384 -1.213532 1.326495 ESP Fit Center 107 is at -5.082913 1.249505 0.609085 ESP Fit Center 108 is at -5.931618 0.632885 0.609085 ESP Fit Center 109 is at -6.255794 -0.364827 0.609085 ESP Fit Center 110 is at -5.931618 -1.362540 0.609085 ESP Fit Center 111 is at -5.082913 -1.979160 0.609085 ESP Fit Center 112 is at -6.518384 -0.364827 -0.370915 ESP Fit Center 113 is at -6.255794 -1.344827 -0.370915 ESP Fit Center 114 is at -5.538384 -2.062237 -0.370915 ESP Fit Center 115 is at -4.558384 -2.324827 -0.370915 ESP Fit Center 116 is at -5.931618 -1.362540 -1.350915 ESP Fit Center 117 is at -5.082913 -1.979160 -1.350915 ESP Fit Center 118 is at -4.033856 -1.979160 -1.350915 ESP Fit Center 119 is at -5.048384 -1.213532 -2.068324 ESP Fit Center 120 is at -4.068384 -1.213532 -2.068324 ESP Fit Center 121 is at -4.558384 -0.364827 -2.330915 ESP Fit Center 122 is at 1.185247 0.234234 3.279745 ESP Fit Center 123 is at 2.172726 0.234234 2.958894 ESP Fit Center 124 is at 1.490395 1.173383 2.958894 ESP Fit Center 125 is at 0.386360 0.814660 2.958894 ESP Fit Center 126 is at 0.386360 -0.346191 2.958894 ESP Fit Center 127 is at 1.490395 -0.704914 2.958894 ESP Fit Center 128 is at 2.783022 0.234234 2.118894 ESP Fit Center 129 is at 2.409214 1.261264 2.118894 ESP Fit Center 130 is at 1.462698 -1.339267 2.118894 ESP Fit Center 131 is at 2.409214 -0.792796 2.118894 ESP Fit Center 132 is at 1.387326 2.667346 1.867037 ESP Fit Center 133 is at 0.283291 2.308623 1.867037 ESP Fit Center 134 is at 2.306145 2.755227 1.027037 ESP Fit Center 135 is at 1.359629 3.301698 1.027037 ESP Fit Center 136 is at 0.283291 3.111911 1.027037 ESP Fit Center 137 is at 2.306145 2.755227 -0.011260 ESP Fit Center 138 is at 1.359629 3.301698 -0.011260 ESP Fit Center 139 is at 1.387326 2.667346 -0.851260 ESP Fit Center 140 is at -0.503242 -1.561807 2.888411 ESP Fit Center 141 is at 0.484237 -1.561807 2.567559 ESP Fit Center 142 is at -1.302129 -2.142233 2.567559 ESP Fit Center 143 is at -0.198094 -2.500956 2.567559 ESP Fit Center 144 is at -1.302129 -2.945521 1.727559 ESP Fit Center 145 is at -0.225791 -3.135309 1.727559 ESP Fit Center 146 is at 0.720725 -2.588837 1.727559 ESP Fit Center 147 is at -1.302129 -2.945521 0.689262 ESP Fit Center 148 is at -0.225791 -3.135309 0.689262 ESP Fit Center 149 is at -0.651248 3.292005 1.005653 ESP Fit Center 150 is at 0.267571 3.379886 0.165653 ESP Fit Center 151 is at -0.678945 3.926357 0.165653 ESP Fit Center 152 is at -1.755283 3.736570 0.165653 ESP Fit Center 153 is at 0.267571 3.379886 -0.872644 ESP Fit Center 154 is at -0.678945 3.926357 -0.872644 ESP Fit Center 155 is at -1.755283 3.736570 -0.872644 ESP Fit Center 156 is at 0.031083 2.352856 -1.712644 ESP Fit Center 157 is at -0.651248 3.292005 -1.712644 ESP Fit Center 158 is at -1.755283 2.933282 -1.712644 ESP Fit Center 159 is at -0.956396 2.352856 -2.033496 ESP Fit Center 160 is at -2.868059 -2.020199 2.425255 ESP Fit Center 161 is at -3.666947 -2.600624 2.104404 ESP Fit Center 162 is at -2.562912 -2.959347 2.104404 ESP Fit Center 163 is at -4.369477 -1.473727 1.264404 ESP Fit Center 164 is at -4.369477 -2.566670 1.264404 ESP Fit Center 165 is at -3.666947 -3.403912 1.264404 ESP Fit Center 166 is at -2.590609 -3.593700 1.264404 ESP Fit Center 167 is at -1.644093 -3.047228 1.264404 ESP Fit Center 168 is at -4.369477 -2.566670 0.226106 ESP Fit Center 169 is at -3.666947 -3.403912 0.226106 ESP Fit Center 170 is at -2.590609 -3.593700 0.226106 ESP Fit Center 171 is at -1.644093 -3.047228 0.226106 ESP Fit Center 172 is at -3.666947 -2.600624 -0.613894 ESP Fit Center 173 is at -2.562912 -2.959347 -0.613894 ESP Fit Center 174 is at -4.119685 2.466203 0.517987 ESP Fit Center 175 is at -3.043347 3.459278 -0.322013 ESP Fit Center 176 is at -4.119685 3.269491 -0.322013 ESP Fit Center 177 is at -4.822215 2.432248 -0.322013 ESP Fit Center 178 is at -3.043347 3.459278 -1.360310 ESP Fit Center 179 is at -4.119685 3.269491 -1.360310 ESP Fit Center 180 is at -4.822215 2.432248 -1.360310 ESP Fit Center 181 is at -3.015650 2.824926 -2.200310 ESP Fit Center 182 is at -4.119685 2.466203 -2.200310 ESP Fit Center 183 is at -4.119685 1.305352 -2.200310 ESP Fit Center 184 is at -3.320797 1.885777 -2.521162 ESP Fit Center 185 is at -5.737486 0.955237 0.508680 ESP Fit Center 186 is at -5.737486 1.758525 -0.331320 ESP Fit Center 187 is at -6.440016 0.921282 -0.331320 ESP Fit Center 188 is at -5.737486 1.758525 -1.369617 ESP Fit Center 189 is at -6.440016 0.921282 -1.369617 ESP Fit Center 190 is at -6.440016 -0.171660 -1.369617 ESP Fit Center 191 is at -3.951119 0.374811 -2.209617 ESP Fit Center 192 is at -4.633451 1.313960 -2.209617 ESP Fit Center 193 is at -5.737486 0.955237 -2.209617 ESP Fit Center 194 is at -5.737486 -0.205615 -2.209617 ESP Fit Center 195 is at -4.938599 0.374811 -2.530469 ESP Fit Center 196 is at 2.837356 1.422136 -1.873463 ESP Fit Center 197 is at 1.890840 1.968608 -1.873463 ESP Fit Center 198 is at 0.814502 1.778820 -1.873463 ESP Fit Center 199 is at 0.111972 0.941578 -1.873463 ESP Fit Center 200 is at 0.111972 -0.151365 -1.873463 ESP Fit Center 201 is at 2.600868 0.395106 -2.713463 ESP Fit Center 202 is at 1.918537 1.334255 -2.713463 ESP Fit Center 203 is at 0.814502 0.975532 -2.713463 ESP Fit Center 204 is at 0.814502 -0.185319 -2.713463 ESP Fit Center 205 is at 1.918537 -0.544042 -2.713463 ESP Fit Center 206 is at 1.613389 0.395106 -3.034314 ESP Fit Center 207 is at -0.339748 -2.908174 -0.100148 ESP Fit Center 208 is at -1.042278 -2.070932 -1.138445 ESP Fit Center 209 is at -0.339748 -2.908174 -1.138445 ESP Fit Center 210 is at -0.339748 -0.944035 -1.978445 ESP Fit Center 211 is at -0.339748 -2.104886 -1.978445 ESP Fit Center 212 is at 1.671847 -1.881707 2.094330 ESP Fit Center 213 is at 2.659326 -1.881707 1.773479 ESP Fit Center 214 is at 0.872959 -2.462133 1.773479 ESP Fit Center 215 is at 1.976994 -2.820856 1.773479 ESP Fit Center 216 is at 0.872959 -3.265421 0.933479 ESP Fit Center 217 is at 1.949297 -3.455208 0.933479 ESP Fit Center 218 is at 2.895813 -2.908737 0.933479 ESP Fit Center 219 is at 1.949297 -3.455208 -0.104819 ESP Fit Center 220 is at 2.222391 -3.454141 -0.676517 ESP Fit Center 221 is at 3.168907 -2.907669 -0.676517 ESP Fit Center 222 is at 1.146053 -3.264353 -1.714814 ESP Fit Center 223 is at 2.222391 -3.454141 -1.714814 ESP Fit Center 224 is at 3.168907 -2.907669 -1.714814 ESP Fit Center 225 is at 2.932419 -1.880639 -2.554814 ESP Fit Center 226 is at 2.250088 -0.941491 -2.554814 ESP Fit Center 227 is at 1.146053 -1.300214 -2.554814 ESP Fit Center 228 is at 1.146053 -2.461065 -2.554814 ESP Fit Center 229 is at 2.250088 -2.819788 -2.554814 ESP Fit Center 230 is at 1.944940 -1.880639 -2.875665 ESP Fit Center 231 is at 4.217822 -0.872913 1.681290 ESP Fit Center 232 is at 5.197822 -0.872913 1.418700 ESP Fit Center 233 is at 4.707822 -0.024208 1.418700 ESP Fit Center 234 is at 3.727822 -1.721618 1.418700 ESP Fit Center 235 is at 4.707822 -1.721618 1.418700 ESP Fit Center 236 is at 5.915232 -0.872913 0.701290 ESP Fit Center 237 is at 5.591055 0.124800 0.701290 ESP Fit Center 238 is at 3.693293 -2.487245 0.701290 ESP Fit Center 239 is at 4.742350 -2.487245 0.701290 ESP Fit Center 240 is at 5.591055 -1.870625 0.701290 ESP Fit Center 241 is at 6.177822 -0.872913 -0.278710 ESP Fit Center 242 is at 5.915232 0.107087 -0.278710 ESP Fit Center 243 is at 3.237822 -2.570322 -0.278710 ESP Fit Center 244 is at 4.217822 -2.832913 -0.278710 ESP Fit Center 245 is at 5.197822 -2.570322 -0.278710 ESP Fit Center 246 is at 5.915232 -1.852913 -0.278710 ESP Fit Center 247 is at 5.915232 -0.872913 -1.258710 ESP Fit Center 248 is at 5.591055 0.124800 -1.258710 ESP Fit Center 249 is at 3.693293 -2.487245 -1.258710 ESP Fit Center 250 is at 4.742350 -2.487245 -1.258710 ESP Fit Center 251 is at 5.591055 -1.870625 -1.258710 ESP Fit Center 252 is at 5.197822 -0.872913 -1.976120 ESP Fit Center 253 is at 4.707822 -0.024208 -1.976120 ESP Fit Center 254 is at 3.237822 -0.872913 -1.976120 ESP Fit Center 255 is at 3.727822 -1.721618 -1.976120 ESP Fit Center 256 is at 4.707822 -1.721618 -1.976120 ESP Fit Center 257 is at 4.217822 -0.872913 -2.238710 ESP Fit Center 258 is at -0.017358 -3.269064 0.081442 ESP Fit Center 259 is at 0.920840 -3.720876 0.081442 ESP Fit Center 260 is at 0.920840 -3.720876 -0.986659 ESP Fit Center 261 is at 0.400180 -1.439714 -2.614934 ESP Fit Center 262 is at 3.290083 0.206155 2.262046 ESP Fit Center 263 is at 4.331404 0.206155 2.024371 ESP Fit Center 264 is at 3.810743 -0.695655 2.024371 ESP Fit Center 265 is at 4.331404 0.206155 -2.300279 ESP Fit Center 266 is at 3.810743 1.107966 -2.300279 ESP Fit Center 267 is at 3.290083 0.206155 -2.537954 ESP Fit Center 268 is at 3.699640 1.348803 2.433993 ESP Fit Center 269 is at 4.671540 1.348803 2.212163 ESP Fit Center 270 is at 4.185590 2.190493 2.212163 ESP Fit Center 271 is at 3.213690 2.190493 2.212163 ESP Fit Center 272 is at 2.727740 1.348803 2.212163 ESP Fit Center 273 is at 4.185590 0.507114 2.212163 ESP Fit Center 274 is at 5.450943 1.348803 1.590610 ESP Fit Center 275 is at 5.116474 2.378193 1.590610 ESP Fit Center 276 is at 4.240822 3.014391 1.590610 ESP Fit Center 277 is at 3.158458 3.014391 1.590610 ESP Fit Center 278 is at 5.116474 0.319414 1.590610 ESP Fit Center 279 is at 5.883479 1.348803 0.692440 ESP Fit Center 280 is at 5.633333 2.363684 0.692440 ESP Fit Center 281 is at 4.940202 3.146067 0.692440 ESP Fit Center 282 is at 3.962873 3.516719 0.692440 ESP Fit Center 283 is at 2.925240 3.390728 0.692440 ESP Fit Center 284 is at 5.883479 1.348803 -0.304454 ESP Fit Center 285 is at 5.633333 2.363684 -0.304454 ESP Fit Center 286 is at 4.940202 3.146067 -0.304454 ESP Fit Center 287 is at 3.962873 3.516719 -0.304454 ESP Fit Center 288 is at 2.925240 3.390728 -0.304454 ESP Fit Center 289 is at 5.450943 1.348803 -1.202624 ESP Fit Center 290 is at 5.116474 2.378193 -1.202624 ESP Fit Center 291 is at 4.240822 3.014391 -1.202624 ESP Fit Center 292 is at 3.158458 3.014391 -1.202624 ESP Fit Center 293 is at 2.282807 2.378193 -1.202624 ESP Fit Center 294 is at 4.671540 1.348803 -1.824177 ESP Fit Center 295 is at 4.185590 2.190493 -1.824177 ESP Fit Center 296 is at 3.213690 2.190493 -1.824177 ESP Fit Center 297 is at 0.414426 1.581049 2.821703 ESP Fit Center 298 is at 2.513611 1.693694 2.155753 ESP Fit Center 299 is at -0.546100 0.429745 2.857823 ESP Fit Center 300 is at -1.066761 1.331556 2.620148 ESP Fit Center 301 is at -1.066761 -0.472065 -1.704502 ESP Fit Center 302 is at -1.110401 -0.801996 3.162380 ESP Fit Center 303 is at -0.069080 -0.801996 2.924705 ESP Fit Center 304 is at -0.589741 0.099814 2.924705 ESP Fit Center 305 is at -1.631062 0.099814 2.924705 ESP Fit Center 306 is at -2.151722 -0.801996 2.924705 ESP Fit Center 307 is at -1.631062 -1.703806 2.924705 ESP Fit Center 308 is at -2.339179 0.616089 2.258755 ESP Fit Center 309 is at -1.110401 -0.801996 -1.637620 ESP Fit Center 310 is at -0.843191 2.294056 2.045698 ESP Fit Center 311 is 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1.292484 ESP Fit Center 777 is at 5.875272 0.192266 1.292484 ESP Fit Center 778 is at 3.937431 -2.823074 1.292484 ESP Fit Center 779 is at 5.036279 -2.665084 1.292484 ESP Fit Center 780 is at 5.875272 -1.938091 1.292484 ESP Fit Center 781 is at 6.674640 -0.872913 0.282042 ESP Fit Center 782 is at 6.431339 0.193061 0.282042 ESP Fit Center 783 is at 3.671128 -3.268133 0.282042 ESP Fit Center 784 is at 4.764515 -3.268133 0.282042 ESP Fit Center 785 is at 5.749623 -2.793731 0.282042 ESP Fit Center 786 is at 6.431339 -1.938886 0.282042 ESP Fit Center 787 is at 6.674640 -0.872913 -0.839463 ESP Fit Center 788 is at 6.431339 0.193061 -0.839463 ESP Fit Center 789 is at 3.671128 -3.268133 -0.839463 ESP Fit Center 790 is at 4.764515 -3.268133 -0.839463 ESP Fit Center 791 is at 5.749623 -2.793731 -0.839463 ESP Fit Center 792 is at 6.431339 -1.938886 -0.839463 ESP Fit Center 793 is at 6.188037 -0.872913 -1.849905 ESP Fit Center 794 is at 5.875272 0.192266 -1.849905 ESP Fit Center 795 is at 3.937431 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Center 814 is at 3.290083 0.206155 2.862046 ESP Fit Center 815 is at 4.316143 0.206155 2.681124 ESP Fit Center 816 is at 3.803113 -0.682439 2.681124 ESP Fit Center 817 is at 4.912325 1.248707 -2.436087 ESP Fit Center 818 is at 3.015648 2.114890 -2.436087 ESP Fit Center 819 is at 4.316143 0.206155 -2.957032 ESP Fit Center 820 is at 3.803113 1.094750 -2.957032 ESP Fit Center 821 is at 3.290083 0.206155 -3.137954 ESP Fit Center 822 is at 3.699640 1.348803 2.993993 ESP Fit Center 823 is at 4.771154 1.348803 2.780856 ESP Fit Center 824 is at 4.235397 2.276761 2.780856 ESP Fit Center 825 is at 3.163883 2.276761 2.780856 ESP Fit Center 826 is at 4.235397 0.420845 2.780856 ESP Fit Center 827 is at 5.679539 1.348803 2.173892 ESP Fit Center 828 is at 5.414283 2.338753 2.173892 ESP Fit Center 829 is at 4.689590 3.063446 2.173892 ESP Fit Center 830 is at 3.699640 3.328702 2.173892 ESP Fit Center 831 is at 2.709691 3.063446 2.173892 ESP Fit Center 832 is at 5.414283 0.358854 2.173892 ESP Fit Center 833 is at 6.286503 1.348803 1.265507 ESP Fit Center 834 is at 6.062857 2.400975 1.265507 ESP Fit Center 835 is at 5.430589 3.271217 1.265507 ESP Fit Center 836 is at 4.499025 3.809056 1.265507 ESP Fit Center 837 is at 3.429239 3.921495 1.265507 ESP Fit Center 838 is at 2.406209 3.589092 1.265507 ESP Fit Center 839 is at 6.499640 1.348803 0.193993 ESP Fit Center 840 is at 6.310562 2.360280 0.193993 ESP Fit Center 841 is at 5.768865 3.235151 0.193993 ESP Fit Center 842 is at 4.947707 3.855261 0.193993 ESP Fit Center 843 is at 3.957991 4.136859 0.193993 ESP Fit Center 844 is at 2.933384 4.041915 0.193993 ESP Fit Center 845 is at 6.286503 1.348803 -0.877520 ESP Fit Center 846 is at 6.062857 2.400975 -0.877520 ESP Fit Center 847 is at 5.430589 3.271217 -0.877520 ESP Fit Center 848 is at 4.499025 3.809056 -0.877520 ESP Fit Center 849 is at 3.429239 3.921495 -0.877520 ESP Fit Center 850 is at 2.406209 3.589092 -0.877520 ESP Fit Center 851 is at 5.679539 1.348803 -1.785906 ESP Fit Center 852 is at 5.414283 2.338753 -1.785906 ESP Fit Center 853 is at 4.689590 3.063446 -1.785906 ESP Fit Center 854 is at 3.699640 3.328702 -1.785906 ESP Fit Center 855 is at 2.709691 3.063446 -1.785906 ESP Fit Center 856 is at 4.235397 2.276761 -2.392870 ESP Fit Center 857 is at 3.163883 2.276761 -2.392870 ESP Fit Center 858 is at 0.422056 1.567833 3.478455 ESP Fit Center 859 is at 2.557329 1.721790 2.957511 ESP Fit Center 860 is at 1.736158 2.433339 2.957511 ESP Fit Center 861 is at 0.660652 2.587973 2.957511 ESP Fit Center 862 is at -0.327722 2.136598 2.957511 ESP Fit Center 863 is at -0.546100 0.429745 3.457823 ESP Fit Center 864 is at -1.059131 1.318340 3.276901 ESP Fit Center 865 is at -0.820535 2.338480 2.755956 ESP Fit Center 866 is at -1.110401 -0.801996 3.762380 ESP Fit Center 867 is at -0.084341 -0.801996 3.581457 ESP Fit Center 868 is at -0.597371 0.086598 3.581457 ESP Fit Center 869 is at -1.623431 0.086598 3.581457 ESP Fit Center 870 is at -2.136462 -0.801996 3.581457 ESP Fit Center 871 is at -1.623431 -1.690590 3.581457 ESP Fit Center 872 is at -2.373210 0.655363 3.060513 ESP Fit Center 873 is at -0.837801 -3.743816 0.241435 ESP Fit Center 874 is at -1.876882 2.280840 2.702450 ESP Fit Center 875 is at -2.389912 1.392245 2.702450 ESP Fit Center 876 is at -0.562781 3.146346 2.181506 ESP Fit Center 877 is at -1.638286 3.300980 2.181506 ESP Fit Center 878 is at -2.626661 2.849605 2.181506 ESP Fit Center 879 is at -1.635425 3.976089 1.383372 ESP Fit Center 880 is at -2.662890 3.642245 1.383372 ESP Fit Center 881 is at -0.337791 1.392245 -2.935706 ESP Fit Center 882 is at -0.850822 2.280840 -2.935706 ESP Fit Center 883 is at -0.850822 0.503651 -2.935706 ESP Fit Center 884 is at -1.363852 1.392245 -3.116628 ESP Fit Center 885 is at -2.450502 -1.066477 3.498351 ESP Fit Center 886 is at -2.963532 -0.177883 3.317429 ESP Fit Center 887 is at -3.476562 -1.066477 3.317429 ESP Fit Center 888 is at -2.963532 -1.955072 3.317429 ESP Fit Center 889 is at -2.724937 0.842258 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is at -3.734207 1.132325 -3.210941 ESP Fit Center 909 is at -3.221177 0.243731 -3.210941 ESP Fit Center 910 is at -2.195117 0.243731 -3.210941 ESP Fit Center 911 is at -2.708147 1.132325 -3.391863 ESP Fit Center 912 is at -3.752176 0.793092 2.736426 ESP Fit Center 913 is at -4.265206 -0.095502 2.736426 ESP Fit Center 914 is at -4.501955 1.361857 2.215481 ESP Fit Center 915 is at -2.726116 -0.984097 -2.901730 ESP Fit Center 916 is at -3.239146 -0.095502 -3.082652 ESP Fit Center 917 is at -5.094141 0.563131 2.215948 ESP Fit Center 918 is at -5.629898 -0.364827 2.215948 ESP Fit Center 919 is at -5.094141 -1.292785 2.215948 ESP Fit Center 920 is at -5.548334 1.349815 1.608984 ESP Fit Center 921 is at -6.273027 0.625122 1.608984 ESP Fit Center 922 is at -6.538283 -0.364827 1.608984 ESP Fit Center 923 is at -6.273027 -1.354777 1.608984 ESP Fit Center 924 is at -5.548334 -2.079470 1.608984 ESP Fit Center 925 is at -6.651200 1.155692 0.700599 ESP Fit Center 926 is at -7.088718 0.173012 0.700599 ESP Fit Center 927 is at -7.088718 -0.902666 0.700599 ESP Fit Center 928 is at -6.651200 -1.885347 0.700599 ESP Fit Center 929 is at -5.851816 -2.605116 0.700599 ESP Fit Center 930 is at -7.310709 0.149671 -0.370915 ESP Fit Center 931 is at -7.310709 -0.879326 -0.370915 ESP Fit Center 932 is at -6.938992 -1.838837 -0.370915 ESP Fit Center 933 is at -6.245761 -2.599276 -0.370915 ESP Fit Center 934 is at -5.324641 -3.057939 -0.370915 ESP Fit Center 935 is at -7.088718 -0.902666 -1.442428 ESP Fit Center 936 is at -6.651200 -1.885347 -1.442428 ESP Fit Center 937 is at -5.851816 -2.605116 -1.442428 ESP Fit Center 938 is at -4.828785 -2.937519 -1.442428 ESP Fit Center 939 is at -6.273027 -1.354777 -2.350814 ESP Fit Center 940 is at -5.548334 -2.079470 -2.350814 ESP Fit Center 941 is at -4.558384 -2.344726 -2.350814 ESP Fit Center 942 is at -3.568435 -2.079470 -2.350814 ESP Fit Center 943 is at -5.094141 -1.292785 -2.957777 ESP Fit Center 944 is at -4.022627 -1.292785 -2.957777 ESP Fit Center 945 is at -4.558384 -0.364827 -3.170915 ESP Fit Center 946 is at 1.185247 0.234234 3.999745 ESP Fit Center 947 is at 2.226568 0.234234 3.762070 ESP Fit Center 948 is at 1.705908 1.136045 3.762070 ESP Fit Center 949 is at 0.664587 1.136045 3.762070 ESP Fit Center 950 is at 0.143926 0.234234 3.762070 ESP Fit Center 951 is at 0.664587 -0.667576 3.762070 ESP Fit Center 952 is at 1.705908 -0.667576 3.762070 ESP Fit Center 953 is at 3.061643 0.234234 3.096120 ESP Fit Center 954 is at 2.763772 1.248690 3.096120 ESP Fit Center 955 is at 1.964730 -1.472595 3.096120 ESP Fit Center 956 is at 2.763772 -0.780222 3.096120 ESP Fit Center 957 is at 1.861661 3.435027 2.004264 ESP Fit Center 958 is at 0.815139 3.585494 2.004264 ESP Fit Center 959 is at -0.146600 3.146282 2.004264 ESP Fit Center 960 is at 1.602839 4.009360 1.041938 ESP Fit Center 961 is at 0.561518 4.009360 1.041938 ESP Fit Center 962 is at 1.602839 4.009360 -0.026162 ESP Fit Center 963 is at 1.861661 3.435027 -0.988487 ESP Fit Center 964 is at -0.503242 -1.561807 3.608411 ESP Fit Center 965 is at 0.538079 -1.561807 3.370736 ESP Fit Center 966 is at -1.023902 -2.463618 3.370736 ESP Fit Center 967 is at 0.017419 -2.463618 3.370736 ESP Fit Center 968 is at -0.770281 -3.419104 2.704786 ESP Fit Center 969 is at 0.276241 -3.268637 2.704786 ESP Fit Center 970 is at 1.075283 -2.576264 2.704786 ESP Fit Center 971 is at -1.023902 -3.842970 1.742461 ESP Fit Center 972 is at 0.017419 -3.842970 1.742461 ESP Fit Center 973 is at -1.023902 -3.842970 0.674360 ESP Fit Center 974 is at 0.017419 -3.842970 0.674360 ESP Fit Center 975 is at -0.176913 4.059686 1.142880 ESP Fit Center 976 is at -1.223435 4.210153 1.142880 ESP Fit Center 977 is at 0.502462 4.182207 0.180554 ESP Fit Center 978 is at -0.435735 4.634019 0.180554 ESP Fit Center 979 is at -1.477056 4.634019 0.180554 ESP Fit Center 980 is at 0.502462 4.182207 -0.887546 ESP Fit Center 981 is at -0.435735 4.634019 -0.887546 ESP Fit Center 982 is at -1.477056 4.634019 -0.887546 ESP Fit Center 983 is at -2.415254 4.182207 -0.887546 ESP Fit Center 984 is at 0.622128 3.367312 -1.849871 ESP Fit Center 985 is at -0.176913 4.059686 -1.849871 ESP Fit Center 986 is at -1.223435 4.210153 -1.849871 ESP Fit Center 987 is at -2.185174 3.770941 -1.849871 ESP Fit Center 988 is at -0.435735 3.254667 -2.515821 ESP Fit Center 989 is at -1.477056 3.254667 -2.515821 ESP Fit Center 990 is at -3.388720 -2.922009 2.907580 ESP Fit Center 991 is at -2.347399 -2.922009 2.907580 ESP Fit Center 992 is at -4.668448 -2.548840 2.241631 ESP Fit Center 993 is at -4.096837 -3.438284 2.241631 ESP Fit Center 994 is at -3.135098 -3.877495 2.241631 ESP Fit Center 995 is at -2.088577 -3.727028 2.241631 ESP Fit Center 996 is at -4.976171 -3.035411 1.279305 ESP Fit Center 997 is at -4.326918 -3.849549 1.279305 ESP Fit Center 998 is at -3.388720 -4.301361 1.279305 ESP Fit Center 999 is at -2.347399 -4.301361 1.279305 ESP Fit Center 1000 is at -1.409201 -3.849549 1.279305 ESP Fit Center 1001 is at -4.326918 -3.849549 0.211205 ESP Fit Center 1002 is at -3.388720 -4.301361 0.211205 ESP Fit Center 1003 is at -2.347399 -4.301361 0.211205 ESP Fit Center 1004 is at -4.096837 -3.438284 -0.751121 ESP Fit Center 1005 is at -3.135098 -3.877495 -0.751121 ESP Fit Center 1006 is at -4.549575 3.303862 0.655214 ESP Fit Center 1007 is at -2.800137 4.166940 -0.307111 ESP Fit Center 1008 is at -3.841458 4.166940 -0.307111 ESP Fit Center 1009 is at -4.779656 3.715128 -0.307111 ESP Fit Center 1010 is at -5.428909 2.900990 -0.307111 ESP Fit Center 1011 is at -2.800137 4.166940 -1.375212 ESP Fit Center 1012 is at -3.841458 4.166940 -1.375212 ESP Fit Center 1013 is at -4.779656 3.715128 -1.375212 ESP Fit Center 1014 is at -5.428909 2.900990 -1.375212 ESP Fit Center 1015 is at -2.541315 3.592607 -2.337537 ESP Fit Center 1016 is at -3.587836 3.743074 -2.337537 ESP Fit Center 1017 is at -4.549575 3.303862 -2.337537 ESP Fit Center 1018 is at -5.121186 2.414419 -2.337537 ESP Fit Center 1019 is at -2.800137 2.787588 -3.003487 ESP Fit Center 1020 is at -3.841458 2.787588 -3.003487 ESP Fit Center 1021 is at -4.362118 1.885777 -3.003487 ESP Fit Center 1022 is at -3.320797 1.885777 -3.241162 ESP Fit Center 1023 is at -6.167376 1.792896 0.645907 ESP Fit Center 1024 is at -6.397457 2.204162 -0.316418 ESP Fit Center 1025 is at -7.046710 1.390024 -0.316418 ESP Fit Center 1026 is at -7.278426 0.374811 -0.316418 ESP Fit Center 1027 is at -6.397457 2.204162 -1.384519 ESP Fit Center 1028 is at -7.046710 1.390024 -1.384519 ESP Fit Center 1029 is at -7.278426 0.374811 -1.384519 ESP Fit Center 1030 is at -5.205638 2.232108 -2.346844 ESP Fit Center 1031 is at -6.167376 1.792896 -2.346844 ESP Fit Center 1032 is at -6.738987 0.903453 -2.346844 ESP Fit Center 1033 is at -6.738987 -0.153831 -2.346844 ESP Fit Center 1034 is at -4.417938 1.276622 -3.012794 ESP Fit Center 1035 is at -5.459259 1.276622 -3.012794 ESP Fit Center 1036 is at -5.979920 0.374811 -3.012794 ESP Fit Center 1037 is at -4.938599 0.374811 -3.250469 ESP Fit Center 1038 is at 2.134050 2.676269 -1.888365 ESP Fit Center 1039 is at 1.092729 2.676269 -1.888365 ESP Fit Center 1040 is at 2.392872 2.101936 -2.850690 ESP Fit Center 1041 is at 1.346350 2.252403 -2.850690 ESP Fit Center 1042 is at 0.384611 1.813192 -2.850690 ESP Fit Center 1043 is at -0.186999 0.923748 -2.850690 ESP Fit Center 1044 is at -0.186999 -0.133535 -2.850690 ESP Fit Center 1045 is at 2.654710 0.395106 -3.516640 ESP Fit Center 1046 is at 2.134050 1.296917 -3.516640 ESP Fit Center 1047 is at 1.092729 1.296917 -3.516640 ESP Fit Center 1048 is at 0.572068 0.395106 -3.516640 ESP Fit Center 1049 is at 1.092729 -0.506704 -3.516640 ESP Fit Center 1050 is at 2.134050 -0.506704 -3.516640 ESP Fit Center 1051 is at 1.613389 0.395106 -3.754314 ESP Fit Center 1052 is at -0.999719 -3.353811 -1.153347 ESP Fit Center 1053 is at -1.341249 -2.053102 -2.115672 ESP Fit Center 1054 is at -0.769638 -2.942546 -2.115672 ESP Fit Center 1055 is at -0.582181 -1.524461 -2.781622 ESP Fit Center 1056 is at 1.671847 -1.881707 2.814330 ESP Fit Center 1057 is at 2.713168 -1.881707 2.576655 ESP Fit Center 1058 is at 1.151186 -2.783517 2.576655 ESP Fit Center 1059 is at 2.192507 -2.783517 2.576655 ESP Fit Center 1060 is at 1.404808 -3.739004 1.910706 ESP Fit Center 1061 is at 2.451329 -3.588536 1.910706 ESP Fit Center 1062 is at 3.250371 -2.896163 1.910706 ESP Fit Center 1063 is at 1.151186 -4.162870 0.948380 ESP Fit Center 1064 is at 2.192507 -4.162870 0.948380 ESP Fit Center 1065 is at 3.130705 -3.711057 0.948380 ESP Fit Center 1066 is at 3.403798 -3.709990 -0.661615 ESP Fit Center 1067 is at 1.424279 -4.161802 -1.729716 ESP Fit Center 1068 is at 2.465600 -4.161802 -1.729716 ESP Fit Center 1069 is at 3.403798 -3.709990 -1.729716 ESP Fit Center 1070 is at 1.677901 -3.737936 -2.692041 ESP Fit Center 1071 is at 2.724423 -3.587469 -2.692041 ESP Fit Center 1072 is at 3.523464 -2.895095 -2.692041 ESP Fit Center 1073 is at 2.986261 -1.880639 -3.357991 ESP Fit Center 1074 is at 2.465600 -0.978829 -3.357991 ESP Fit Center 1075 is at 1.424279 -2.782450 -3.357991 ESP Fit Center 1076 is at 2.465600 -2.782450 -3.357991 ESP Fit Center 1077 is at 1.944940 -1.880639 -3.595665 ESP Fit Center 1078 is at 4.217822 -0.872913 2.521290 ESP Fit Center 1079 is at 5.289335 -0.872913 2.308152 ESP Fit Center 1080 is at 3.682065 -1.800871 2.308152 ESP Fit Center 1081 is at 4.753579 -1.800871 2.308152 ESP Fit Center 1082 is at 6.197721 -0.872913 1.701189 ESP Fit Center 1083 is at 5.932465 0.117037 1.701189 ESP Fit Center 1084 is at 4.217822 -2.852812 1.701189 ESP Fit Center 1085 is at 5.207771 -2.587555 1.701189 ESP Fit Center 1086 is at 5.932465 -1.862862 1.701189 ESP Fit Center 1087 is at 6.804684 -0.872913 0.792803 ESP Fit Center 1088 is at 6.581038 0.179259 0.792803 ESP Fit Center 1089 is at 3.947421 -3.445604 0.792803 ESP Fit Center 1090 is at 5.017206 -3.333165 0.792803 ESP Fit Center 1091 is at 5.948771 -2.795326 0.792803 ESP Fit Center 1092 is at 6.581038 -1.925085 0.792803 ESP Fit Center 1093 is at 7.017822 -0.872913 -0.278710 ESP Fit Center 1094 is at 6.828744 0.138564 -0.278710 ESP Fit Center 1095 is at 4.476173 -3.660968 -0.278710 ESP Fit Center 1096 is at 5.465889 -3.379370 -0.278710 ESP Fit Center 1097 is at 6.287047 -2.759260 -0.278710 ESP Fit Center 1098 is at 6.828744 -1.884389 -0.278710 ESP Fit Center 1099 is at 6.804684 -0.872913 -1.350224 ESP Fit Center 1100 is at 6.581038 0.179259 -1.350224 ESP Fit Center 1101 is at 3.947421 -3.445604 -1.350224 ESP Fit Center 1102 is at 5.017206 -3.333165 -1.350224 ESP Fit Center 1103 is at 5.948771 -2.795326 -1.350224 ESP Fit Center 1104 is at 6.581038 -1.925085 -1.350224 ESP Fit Center 1105 is at 6.197721 -0.872913 -2.258609 ESP Fit Center 1106 is at 5.932465 0.117037 -2.258609 ESP Fit Center 1107 is at 4.217822 -2.852812 -2.258609 ESP Fit Center 1108 is at 5.207771 -2.587555 -2.258609 ESP Fit Center 1109 is at 5.932465 -1.862862 -2.258609 ESP Fit Center 1110 is at 5.289335 -0.872913 -2.865573 ESP Fit Center 1111 is at 4.753579 0.055045 -2.865573 ESP Fit Center 1112 is at 3.682065 -1.800871 -2.865573 ESP Fit Center 1113 is at 4.753579 -1.800871 -2.865573 ESP Fit Center 1114 is at 4.217822 -0.872913 -3.078710 Entering OneElI... OneElI was handed 33511179 working-precision words. Calculate electrostatic properties NBasis = 217 MinDer = 0 MaxDer = 0 NGrid = 1114 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 17.30 Shift= 9.332599 3.817622 2.559283 Box 1 Number 0 centers from 1 to 74: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.24D+01 NSMCal= 2775 NSMKep= 1639 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 33311261 working-precision words and 1639 shell-pairs IPart= 0 NShTot= 1825846 NBatch= 2371 AvBLen= 770.1 PrSmSu: NxtVal= 513. 1090 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00170 RRMS= 0.03757: ESP charges: 1 1 N -0.593157 2 C 0.157966 3 C 0.636469 4 O -0.628130 5 C -0.578874 6 C 0.256127 7 C -0.300144 8 C -0.170072 9 C -0.261614 10 C -0.399185 11 C 0.489810 12 O -0.649129 13 H 0.226321 14 H 0.195300 15 H 0.172546 16 H 0.183376 17 H 0.195291 18 H 0.198206 19 H 0.445169 20 H 0.109090 21 H 0.334296 22 H 0.386968 23 H 0.377802 24 O -0.784434 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 N 0.505910 2 C 0.267057 3 C 0.636469 4 O -0.628130 5 C -0.157253 6 C 0.256127 7 C -0.127597 8 C 0.013304 9 C -0.066323 10 C -0.200980 11 C 0.489810 12 O -0.203960 24 O -0.784434 Charge= 0.00000 Dipole= -12.5749 -3.1242 -2.2685 Tot= 13.1543 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -18.161783 2 Atom -14.640412 3 Atom -14.635085 4 Atom -22.407376 5 Atom -14.688944 6 Atom -14.686937 7 Atom -14.680587 8 Atom -14.685845 9 Atom -14.690234 10 Atom -14.691824 11 Atom -14.624398 12 Atom -22.251760 13 Atom -1.079022 14 Atom -1.081485 15 Atom -1.047498 16 Atom -1.067255 17 Atom -1.064585 18 Atom -1.056778 19 Atom -0.937515 20 Atom -1.055732 21 Atom -0.892452 22 Atom -0.894800 23 Atom -0.899441 24 Atom -22.443298 25 Fit 0.091945 26 Fit 0.082557 27 Fit -0.036528 28 Fit -0.093236 29 Fit 0.019229 30 Fit -0.061520 31 Fit -0.074315 32 Fit -0.044161 33 Fit -0.005609 34 Fit -0.075263 35 Fit -0.096289 36 Fit -0.087338 37 Fit -0.072924 38 Fit -0.049453 39 Fit -0.084935 40 Fit -0.113095 41 Fit -0.099651 42 Fit -0.087829 43 Fit -0.075607 44 Fit -0.127659 45 Fit -0.121431 46 Fit -0.104792 47 Fit -0.092053 48 Fit -0.081332 49 Fit -0.064116 50 Fit -0.115081 51 Fit -0.098083 52 Fit -0.084462 53 Fit -0.068041 54 Fit -0.031921 55 Fit -0.090528 56 Fit -0.077991 57 Fit -0.052829 58 Fit 0.013381 59 Fit -0.047015 60 Fit 0.017385 61 Fit 0.006438 62 Fit 0.041653 63 Fit 0.020750 64 Fit 0.019839 65 Fit 0.006092 66 Fit 0.009580 67 Fit 0.029010 68 Fit 0.006009 69 Fit 0.046883 70 Fit 0.013428 71 Fit 0.006581 72 Fit 0.002210 73 Fit 0.015508 74 Fit 0.033144 75 Fit 0.034885 76 Fit 0.029838 77 Fit 0.023501 78 Fit 0.011613 79 Fit 0.003602 80 Fit 0.010288 81 Fit 0.033401 82 Fit 0.045258 83 Fit 0.039391 84 Fit 0.019231 85 Fit 0.032455 86 Fit 0.003496 87 Fit 0.007729 88 Fit 0.021408 89 Fit 0.025459 90 Fit 0.031857 91 Fit 0.020712 92 Fit 0.031321 93 Fit 0.030911 94 Fit 0.020334 95 Fit 0.027423 96 Fit 0.005083 97 Fit 0.008184 98 Fit 0.004477 99 Fit 0.022375 100 Fit 0.012187 101 Fit 0.021888 102 Fit 0.028066 103 Fit -0.001752 104 Fit 0.000550 105 Fit -0.013911 106 Fit -0.011525 107 Fit 0.031056 108 Fit 0.014273 109 Fit -0.007287 110 Fit -0.019451 111 Fit -0.011664 112 Fit 0.012308 113 Fit -0.011130 114 Fit -0.018489 115 Fit -0.005368 116 Fit -0.003113 117 Fit -0.013772 118 Fit -0.001878 119 Fit 0.002524 120 Fit 0.005166 121 Fit 0.029047 122 Fit 0.020597 123 Fit 0.008000 124 Fit 0.004718 125 Fit 0.018953 126 Fit 0.034733 127 Fit 0.035077 128 Fit -0.010061 129 Fit -0.025941 130 Fit 0.073916 131 Fit 0.031870 132 Fit -0.002876 133 Fit 0.016541 134 Fit -0.042128 135 Fit 0.002934 136 Fit 0.024852 137 Fit -0.043210 138 Fit 0.009174 139 Fit 0.017035 140 Fit 0.037780 141 Fit 0.057109 142 Fit 0.038176 143 Fit 0.051847 144 Fit 0.053174 145 Fit 0.064370 146 Fit 0.089463 147 Fit 0.061859 148 Fit 0.080718 149 Fit 0.024468 150 Fit 0.032033 151 Fit 0.029149 152 Fit 0.030183 153 Fit 0.031602 154 Fit 0.032573 155 Fit 0.036668 156 Fit 0.034735 157 Fit 0.033345 158 Fit 0.038541 159 Fit 0.031746 160 Fit 0.024632 161 Fit 0.026911 162 Fit 0.037112 163 Fit 0.008255 164 Fit 0.020663 165 Fit 0.032821 166 Fit 0.041541 167 Fit 0.054408 168 Fit 0.013629 169 Fit 0.030594 170 Fit 0.040436 171 Fit 0.053061 172 Fit 0.019516 173 Fit 0.033876 174 Fit 0.030108 175 Fit 0.036343 176 Fit 0.039143 177 Fit 0.051221 178 Fit 0.040998 179 Fit 0.045071 180 Fit 0.059473 181 Fit 0.040237 182 Fit 0.049220 183 Fit 0.059962 184 Fit 0.039886 185 Fit 0.025988 186 Fit 0.056246 187 Fit 0.042963 188 Fit 0.065922 189 Fit 0.054423 190 Fit 0.035019 191 Fit 0.048170 192 Fit 0.066668 193 Fit 0.060115 194 Fit 0.039181 195 Fit 0.051100 196 Fit -0.005161 197 Fit 0.016432 198 Fit 0.038176 199 Fit 0.044710 200 Fit 0.070476 201 Fit 0.022042 202 Fit 0.025674 203 Fit 0.042223 204 Fit 0.061034 205 Fit 0.058503 206 Fit 0.040513 207 Fit 0.091359 208 Fit 0.068428 209 Fit 0.087112 210 Fit 0.077415 211 Fit 0.084708 212 Fit 0.073778 213 Fit 0.040924 214 Fit 0.091906 215 Fit 0.067631 216 Fit 0.090894 217 Fit 0.070623 218 Fit 0.035608 219 Fit 0.079714 220 Fit 0.071304 221 Fit 0.017572 222 Fit 0.088050 223 Fit 0.066457 224 Fit 0.030335 225 Fit 0.038352 226 Fit 0.062835 227 Fit 0.089585 228 Fit 0.085355 229 Fit 0.064706 230 Fit 0.069804 231 Fit -0.082303 232 Fit -0.109635 233 Fit -0.114365 234 Fit -0.053635 235 Fit -0.089886 236 Fit -0.118591 237 Fit -0.134837 238 Fit -0.045627 239 Fit -0.082775 240 Fit -0.101983 241 Fit -0.117793 242 Fit -0.131652 243 Fit -0.007491 244 Fit -0.064275 245 Fit -0.087506 246 Fit -0.102780 247 Fit -0.111187 248 Fit -0.119326 249 Fit -0.035675 250 Fit -0.078012 251 Fit -0.096789 252 Fit -0.097617 253 Fit -0.090462 254 Fit -0.008320 255 Fit -0.040604 256 Fit -0.081060 257 Fit -0.069349 258 Fit 0.085300 259 Fit 0.077439 260 Fit 0.075402 261 Fit 0.077781 262 Fit -0.032771 263 Fit -0.076241 264 Fit -0.047579 265 Fit -0.057603 266 Fit -0.035299 267 Fit -0.005607 268 Fit -0.061051 269 Fit -0.078807 270 Fit -0.071611 271 Fit -0.058185 272 Fit -0.039380 273 Fit -0.069645 274 Fit -0.093275 275 Fit -0.082965 276 Fit -0.072780 277 Fit -0.060445 278 Fit -0.102921 279 Fit -0.103081 280 Fit -0.089653 281 Fit -0.079201 282 Fit -0.069573 283 Fit -0.056214 284 Fit -0.105104 285 Fit -0.089481 286 Fit -0.078309 287 Fit -0.067854 288 Fit -0.052988 289 Fit -0.095912 290 Fit -0.080612 291 Fit -0.067866 292 Fit -0.050737 293 Fit -0.017561 294 Fit -0.073851 295 Fit -0.061854 296 Fit -0.038689 297 Fit 0.010244 298 Fit -0.037103 299 Fit 0.015976 300 Fit 0.007307 301 Fit 0.041828 302 Fit 0.019337 303 Fit 0.034475 304 Fit 0.017956 305 Fit 0.008146 306 Fit 0.011058 307 Fit 0.024966 308 Fit 0.003423 309 Fit 0.046986 310 Fit 0.010441 311 Fit 0.006314 312 Fit 0.003081 313 Fit 0.018977 314 Fit 0.015295 315 Fit 0.011455 316 Fit 0.031671 317 Fit 0.028763 318 Fit 0.031368 319 Fit 0.024388 320 Fit 0.012211 321 Fit 0.005148 322 Fit 0.009971 323 Fit 0.013842 324 Fit 0.028426 325 Fit 0.044018 326 Fit 0.040637 327 Fit 0.019165 328 Fit 0.033702 329 Fit 0.003607 330 Fit 0.007325 331 Fit 0.015644 332 Fit 0.018581 333 Fit 0.020722 334 Fit 0.023022 335 Fit 0.028710 336 Fit 0.028919 337 Fit 0.023038 338 Fit 0.027257 339 Fit 0.003859 340 Fit 0.006672 341 Fit 0.004627 342 Fit 0.014451 343 Fit 0.011399 344 Fit 0.022656 345 Fit 0.026807 346 Fit 0.002940 347 Fit -0.006030 348 Fit -0.003826 349 Fit 0.020064 350 Fit 0.009283 351 Fit -0.004213 352 Fit -0.010844 353 Fit -0.002683 354 Fit 0.015528 355 Fit -0.001580 356 Fit -0.010314 357 Fit -0.006972 358 Fit 0.008709 359 Fit -0.005617 360 Fit -0.007706 361 Fit 0.003279 362 Fit 0.005085 363 Fit -0.002999 364 Fit 0.004491 365 Fit 0.010178 366 Fit 0.011883 367 Fit 0.028320 368 Fit 0.016015 369 Fit 0.005199 370 Fit 0.001992 371 Fit 0.011521 372 Fit 0.021266 373 Fit 0.030669 374 Fit 0.023431 375 Fit -0.012957 376 Fit -0.022626 377 Fit 0.047772 378 Fit 0.015781 379 Fit -0.009094 380 Fit 0.007632 381 Fit -0.044119 382 Fit -0.008005 383 Fit 0.011806 384 Fit -0.020738 385 Fit 0.008688 386 Fit 0.000281 387 Fit 0.011474 388 Fit 0.032846 389 Fit 0.046130 390 Fit 0.036692 391 Fit 0.044543 392 Fit 0.046173 393 Fit 0.055384 394 Fit 0.069620 395 Fit 0.060400 396 Fit 0.080902 397 Fit 0.019828 398 Fit 0.022204 399 Fit 0.023039 400 Fit 0.023902 401 Fit 0.026230 402 Fit 0.029831 403 Fit 0.034327 404 Fit 0.025700 405 Fit 0.026966 406 Fit 0.030952 407 Fit 0.030602 408 Fit 0.028383 409 Fit 0.031769 410 Fit 0.021642 411 Fit 0.017657 412 Fit 0.025950 413 Fit 0.032716 414 Fit 0.011993 415 Fit 0.022206 416 Fit 0.030253 417 Fit 0.037936 418 Fit 0.016992 419 Fit 0.027337 420 Fit 0.034978 421 Fit 0.044662 422 Fit 0.015972 423 Fit 0.028318 424 Fit 0.037927 425 Fit 0.021924 426 Fit 0.030019 427 Fit 0.035562 428 Fit 0.034406 429 Fit 0.037284 430 Fit 0.046011 431 Fit 0.036091 432 Fit 0.038254 433 Fit 0.045804 434 Fit 0.034643 435 Fit 0.039641 436 Fit 0.048233 437 Fit 0.035991 438 Fit 0.044031 439 Fit 0.035540 440 Fit 0.052407 441 Fit 0.044372 442 Fit 0.032900 443 Fit 0.058267 444 Fit 0.050552 445 Fit 0.039947 446 Fit 0.023660 447 Fit 0.041152 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1079 Fit -0.061990 1080 Fit -0.019813 1081 Fit -0.046099 1082 Fit -0.071002 1083 Fit -0.081188 1084 Fit -0.027856 1085 Fit -0.048034 1086 Fit -0.060982 1087 Fit -0.074170 1088 Fit -0.084113 1089 Fit -0.016463 1090 Fit -0.040537 1091 Fit -0.054860 1092 Fit -0.065191 1093 Fit -0.073437 1094 Fit -0.081469 1095 Fit -0.027523 1096 Fit -0.045315 1097 Fit -0.056830 1098 Fit -0.065660 1099 Fit -0.069570 1100 Fit -0.076210 1101 Fit -0.011111 1102 Fit -0.037219 1103 Fit -0.051890 1104 Fit -0.061822 1105 Fit -0.062238 1106 Fit -0.066074 1107 Fit -0.019555 1108 Fit -0.041843 1109 Fit -0.054479 1110 Fit -0.049796 1111 Fit -0.045947 1112 Fit -0.006458 1113 Fit -0.036328 1114 Fit -0.028621 ----------------------------------------------------------------- Leave Link 602 at Thu Mar 17 19:16:59 2016, MaxMem= 33554432 cpu: 0.2 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.017896703 -0.016676680 0.007974362 14 1 -0.022654441 -0.008501579 0.001580863 15 1 -0.005148182 0.006058086 0.004713655 16 1 0.001428886 -0.004304248 -0.000078133 17 1 0.001608575 0.003389935 0.001318221 18 1 0.003079108 -0.003170683 0.001943686 19 1 -0.010465708 0.009657908 -0.002953340 20 1 0.011801009 0.000679227 -0.002053279 21 1 0.004904213 0.006042073 0.001103423 22 1 -0.008545644 0.005148976 -0.007821978 23 1 -0.008961645 0.001408116 -0.012528486 24 8 0.090926914 -0.028236810 0.135173190 ------------------------------------------------------------------- Cartesian Forces: Max 0.135173190 RMS 0.020258454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158744474 RMS 0.024127508 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00433 0.00911 0.01997 0.02006 0.02192 Eigenvalues --- 0.02221 0.02291 0.02306 0.04865 0.05732 Eigenvalues --- 0.06148 0.06159 0.06159 0.08994 0.09252 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.47688 0.47688 0.47688 Eigenvalues --- 0.554731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.30503778D-02 EMin= 4.32504519D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.03977949 RMS(Int)= 0.00419939 Iteration 2 RMS(Cart)= 0.00458246 RMS(Int)= 0.00007217 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00006763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.01117 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.01168 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.02289 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00204 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.02416 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 0.02734 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.09684 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00021 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.11504 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00614 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 -0.00019 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00655 0.00000 0.00000 0.00000 0.05252 X5 59.95912 -0.02755 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 -0.02979 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00702 0.00000 0.00000 0.00000 3.74355 X6 61.86396 -0.00786 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00121 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00416 0.00000 0.00000 0.00000 5.29123 X7 61.71657 -0.00519 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00784 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00670 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00291 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 -0.00346 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 -0.00177 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00248 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00228 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00308 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00341 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 -0.00301 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00020 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00082 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 -0.00148 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 -0.00027 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.01050 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.01038 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 -0.00371 0.00000 0.00000 0.00000 9.07635 R1 1.88973 0.00673 0.00000 0.00817 0.00817 1.89790 R2 1.88973 0.00831 0.00000 0.01008 0.01009 1.89981 R3 1.88973 0.01028 0.00000 0.01248 0.01248 1.90221 R4 2.02201 0.01057 0.00000 0.01578 0.01577 2.03778 R5 2.70231 -0.15874 0.00000 -0.21889 -0.21888 2.48343 R6 2.02201 0.01084 0.00000 0.01617 0.01624 2.03825 R7 2.02201 0.00470 0.00000 0.00702 0.00706 2.02907 R8 2.02201 0.00486 0.00000 0.00726 0.00729 2.02930 R9 2.02201 0.00440 0.00000 0.00656 0.00656 2.02857 R10 2.02201 0.00334 0.00000 0.00498 0.00497 2.02698 R11 2.02201 0.00470 0.00000 0.00702 0.00702 2.02902 R12 1.81414 -0.01448 0.00000 -0.01543 -0.01543 1.79870 A1 1.91063 0.00696 0.00000 0.02464 0.02449 1.93513 A2 1.91063 0.00316 0.00000 0.00669 0.00648 1.91711 A3 1.91063 -0.00247 0.00000 -0.00993 -0.00999 1.90065 A4 1.91063 -0.00111 0.00000 0.00290 0.00260 1.91323 A5 1.91063 0.00060 0.00000 0.00600 0.00599 1.91663 A6 1.91063 -0.00714 0.00000 -0.03030 -0.03040 1.88024 A7 1.87508 -0.00563 0.00000 -0.01051 -0.01054 1.86454 A8 1.83596 0.00562 0.00000 0.00638 0.00642 1.84238 A9 1.91030 0.00179 0.00000 0.00411 0.00406 1.91436 A10 2.09440 -0.10357 0.00000 -0.12743 -0.12745 1.96695 A11 2.09440 0.02131 0.00000 0.12743 0.12739 2.22179 A12 1.85138 0.00947 0.00000 0.01319 0.01299 1.86436 A13 1.85138 0.00119 0.00000 -0.00213 -0.00232 1.84906 A14 1.85138 0.01291 0.00000 0.02223 0.02207 1.87345 A15 1.85138 0.00740 0.00000 0.03093 0.03092 1.88230 A16 2.09440 -0.01566 0.00000 -0.06433 -0.06446 2.02993 A17 2.08369 0.00572 0.00000 0.01385 0.01377 2.09746 A18 2.08369 -0.00419 0.00000 -0.01385 -0.01392 2.06977 A19 2.08289 0.00138 0.00000 0.00286 0.00286 2.08575 A20 2.08289 -0.00067 0.00000 -0.00286 -0.00286 2.08003 A21 2.09619 0.00167 0.00000 0.00612 0.00613 2.10231 A22 2.09619 -0.00270 0.00000 -0.00612 -0.00613 2.09005 A23 2.09767 -0.00055 0.00000 -0.00297 -0.00297 2.09470 A24 2.09767 0.00157 0.00000 0.00297 0.00297 2.10064 A25 1.91063 0.00210 0.00000 0.00589 0.00589 1.91652 D1 3.14159 -0.00417 0.00000 0.00778 0.00783 -3.13376 D2 0.95321 0.00803 0.00000 0.00778 0.00783 0.96105 D3 -1.12020 -0.00005 0.00000 0.00894 0.00903 -1.11116 D4 1.04720 -0.00901 0.00000 -0.01495 -0.01503 1.03217 D5 -1.14118 0.00320 0.00000 -0.01495 -0.01503 -1.15621 D6 3.06859 -0.00488 0.00000 -0.01379 -0.01383 3.05476 D7 -1.04720 -0.00069 0.00000 0.02414 0.02410 -1.02309 D8 3.04761 0.01152 0.00000 0.02414 0.02410 3.07171 D9 0.97420 0.00343 0.00000 0.02530 0.02530 0.99950 D10 0.23904 -0.00431 0.00000 -0.01045 -0.01044 0.22860 D11 2.40809 0.00318 0.00000 -0.01045 -0.01044 2.39765 D12 1.33625 -0.00120 0.00000 0.00873 0.00874 1.34499 D13 -1.80534 -0.00178 0.00000 -0.00172 -0.00170 -1.80704 D14 1.11423 0.00299 0.00000 0.03470 0.03476 1.14899 D15 -2.92357 -0.00944 0.00000 -0.03593 -0.03592 -2.95949 D16 -1.09266 0.00319 0.00000 0.03470 0.03476 -1.05790 D17 1.15272 -0.00923 0.00000 -0.03593 -0.03592 1.11680 D18 1.14680 -0.00512 0.00000 -0.01033 -0.01039 1.13641 D19 -3.11748 0.00690 0.00000 0.02437 0.02437 -3.09311 D20 -0.87210 -0.00552 0.00000 -0.04626 -0.04631 -0.91841 D21 -0.73946 -0.00325 0.00000 -0.02929 -0.02940 -0.76886 D22 2.47606 -0.00596 0.00000 -0.02929 -0.02940 2.44665 D23 -2.98484 0.00339 0.00000 0.01611 0.01625 -2.96859 D24 0.23067 0.00068 0.00000 0.01611 0.01625 0.24692 D25 0.07429 0.00000 0.00000 0.01860 0.01873 0.09302 D26 -3.13885 0.00234 0.00000 0.01860 0.01873 -3.12012 D27 -0.08083 0.00281 0.00000 0.00116 0.00119 -0.07964 D28 3.13245 -0.00017 0.00000 0.00116 0.00119 3.13364 D29 -3.13585 0.00134 0.00000 0.00451 0.00447 -3.13137 D30 -3.13585 -0.00607 0.00000 -0.01860 -0.01844 3.12890 D31 0.00575 -0.00242 0.00000 -0.01410 -0.01397 -0.00822 D32 -3.13453 -0.00365 0.00000 -0.00064 -0.00067 -3.13520 D33 -3.13453 0.00032 0.00000 -0.00116 -0.00118 -3.13572 D34 0.00706 0.00151 0.00000 -0.00180 -0.00185 0.00521 D35 3.13362 -0.00114 0.00000 -0.00451 -0.00444 3.12918 D36 -0.02410 0.00013 0.00000 -0.00451 -0.00444 -0.02854 D37 -3.13989 -0.00021 0.00000 0.00064 0.00067 -3.13922 D38 0.01783 -0.00135 0.00000 0.00064 0.00067 0.01849 D39 -3.03979 -0.00121 0.00000 -0.00393 -0.00393 -3.04373 D40 0.08573 0.00002 0.00000 -0.00393 -0.00393 0.08180 Item Value Threshold Converged? Maximum Force 0.158744 0.000450 NO RMS Force 0.021262 0.000300 NO Maximum Displacement 0.258088 0.001800 NO RMS Displacement 0.039582 0.001200 NO Predicted change in Energy=-4.159284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.752984 2.780445 2.205510 14 1 0 31.874390 1.336519 2.188165 15 1 0 31.830405 5.070124 2.462348 16 1 0 33.898241 1.460058 3.350304 17 1 0 33.552527 6.342120 3.651089 18 1 0 35.626535 2.745936 4.532120 19 1 0 36.379418 4.767740 5.072868 20 1 0 32.885520 2.111324 0.185118 21 1 0 32.713876 4.423964 0.677064 22 1 0 31.113858 4.394588 0.307576 23 1 0 32.208263 4.057519 -0.845230 24 8 0 30.427243 2.469347 -1.350161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.691931 2.116242 2.727696 3.071665 1.078596 14 H 3.334904 2.101261 2.740547 2.636618 1.073735 15 H 2.582696 3.220495 4.416092 5.229941 2.734730 16 H 4.491752 3.648740 4.765909 4.796620 2.725233 17 H 4.518369 5.211763 6.614778 7.408597 4.670422 18 H 5.824105 5.490723 6.858153 7.116941 4.672569 19 H 6.645105 6.772177 8.263077 8.758118 6.073495 20 H 2.050056 1.078347 2.090816 2.780557 2.152885 21 H 1.004324 2.044933 3.367277 4.424689 2.616872 22 H 1.005338 2.033543 2.699628 3.823521 2.690226 23 H 1.006604 2.023232 2.682799 3.914932 3.321346 24 O 2.631731 2.366471 1.314173 2.305403 3.577596 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.105840 2.687483 3.297446 4.046669 4.482692 14 H 2.108831 3.377486 2.581434 4.529581 3.975346 15 H 2.140252 1.073857 3.358684 2.125679 3.835101 16 H 2.131788 3.354251 1.073473 3.830956 2.136473 17 H 3.392486 2.144474 3.830186 1.072631 3.355233 18 H 3.394397 3.835316 2.145608 3.361308 1.073713 19 H 4.584185 4.315278 3.791656 3.171786 2.403332 20 H 2.821610 3.650883 3.375374 4.696210 4.485799 21 H 2.470318 2.224855 3.497727 3.156197 4.156210 22 H 3.220017 3.019948 4.512011 4.216890 5.393087 23 H 3.790911 3.801526 4.792226 4.800211 5.620263 24 O 4.799709 5.227983 5.837208 6.510496 7.013364 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.770596 6.127851 0.000000 14 H 4.758613 6.112148 1.828325 0.000000 15 H 3.359931 4.508718 2.543508 3.743917 0.000000 16 H 3.360503 4.513531 3.598141 2.337050 4.254057 17 H 2.126296 2.611093 4.755278 5.478351 2.448833 18 H 2.127938 2.615561 5.400538 4.643186 4.908810 19 H 1.921014 0.951833 6.620261 6.355318 5.253549 20 H 5.036449 6.290473 3.012875 2.373794 3.879889 21 H 4.010281 5.161170 2.980336 3.538429 2.094108 22 H 5.263948 6.473857 2.517508 3.669715 2.369142 23 H 5.615682 6.751044 3.613277 4.088617 3.479687 24 O 7.293687 8.583166 3.584088 3.987140 4.823706 16 17 18 19 20 16 H 0.000000 17 H 4.903521 0.000000 18 H 2.457066 4.243850 0.000000 19 H 4.479311 3.534324 2.224169 0.000000 20 H 3.386467 5.509762 5.178062 6.569168 0.000000 21 H 4.163374 3.636961 5.114765 5.733889 2.370606 22 H 5.061863 4.573737 6.397584 7.111497 2.892590 23 H 5.215874 5.219515 6.505438 7.275083 2.303902 24 O 5.929661 7.055372 7.855595 9.053525 2.920341 21 22 23 24 21 H 0.000000 22 H 1.642390 0.000000 23 H 1.645389 1.624900 0.000000 24 O 3.627515 2.631746 2.439115 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455713 -1.442723 -0.447604 2 6 0 1.821036 -0.031372 -0.389004 3 6 0 3.307346 0.200540 -0.137297 4 8 0 3.719012 1.343330 0.191540 5 6 0 0.953162 0.680233 0.658481 6 6 0 -0.528470 0.432962 0.457462 7 6 0 -1.095109 -0.796875 0.765356 8 6 0 -1.344359 1.395405 -0.119727 9 6 0 -2.435677 -1.059571 0.501918 10 6 0 -2.689112 1.137246 -0.394384 11 6 0 -3.222442 -0.088726 -0.081843 12 8 0 -4.542154 -0.356372 -0.369499 13 1 0 1.220721 0.267127 1.618233 14 1 0 1.132490 1.730540 0.525800 15 1 0 -0.503338 -1.562408 1.231120 16 1 0 -0.936207 2.358228 -0.362064 17 1 0 -2.862911 -2.010754 0.753432 18 1 0 -3.300086 1.895412 -0.846883 19 1 0 -4.923584 0.375155 -0.844225 20 1 0 1.624892 0.382702 -1.365171 21 1 0 0.472529 -1.550959 -0.621673 22 1 0 1.696998 -1.893888 0.417808 23 1 0 1.983013 -1.885790 -1.181701 24 8 0 4.024047 -0.890126 -0.291693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4172977 0.3508591 0.3216899 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.3299842944 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 3.94D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001233 -0.000636 0.002014 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.194043867 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.009818696 -0.013572662 0.004960666 14 1 -0.016950385 -0.004447536 0.001451557 15 1 -0.003068475 0.002726692 0.004094535 16 1 0.000681726 -0.001554364 -0.000182299 17 1 0.001098650 0.001362443 0.000689375 18 1 0.001088477 -0.001427136 0.000862853 19 1 -0.004381877 0.003777814 -0.000854931 20 1 0.006731618 0.002356831 0.000971219 21 1 0.001857715 0.002072793 -0.000487226 22 1 -0.003568584 0.001612529 -0.006072579 23 1 -0.008235005 -0.000016255 -0.005092102 24 8 0.044498099 -0.033919697 0.077500662 ------------------------------------------------------------------- Cartesian Forces: Max 0.077500662 RMS 0.011805958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093521207 RMS 0.013367999 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.53D-02 DEPred=-4.16D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6857D-01 Trust test= 1.09D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00911 0.01947 0.01996 0.02192 Eigenvalues --- 0.02224 0.02291 0.02307 0.04839 0.05741 Eigenvalues --- 0.05954 0.06121 0.06208 0.09031 0.09357 Eigenvalues --- 0.15987 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.29204 0.30320 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37362 0.47688 0.47688 0.47865 Eigenvalues --- 0.555361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.51616377D-03 EMin= 4.33479759D-03 Quartic linear search produced a step of 0.65808. Iteration 1 RMS(Cart)= 0.04141868 RMS(Int)= 0.00528140 Iteration 2 RMS(Cart)= 0.00508448 RMS(Int)= 0.00100558 Iteration 3 RMS(Cart)= 0.00005266 RMS(Int)= 0.00100266 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00100265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00951 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00296 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.01459 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00172 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.01144 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 0.01696 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.04495 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 -0.01955 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.06414 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00049 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00004 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00034 0.00000 0.00000 0.00000 0.05252 X5 59.95912 -0.01867 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 -0.02003 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00478 0.00000 0.00000 0.00000 3.74355 X6 61.86396 -0.00541 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00158 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00306 0.00000 0.00000 0.00000 5.29123 X7 61.71657 -0.00358 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00368 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00563 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00188 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 -0.00099 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 -0.00178 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00144 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00075 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00199 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00149 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 -0.00135 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 -0.00038 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00042 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 -0.00075 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 -0.00031 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00431 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00407 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 -0.00130 0.00000 0.00000 0.00000 9.07635 R1 1.89790 0.00200 0.00538 -0.00367 0.00185 1.89975 R2 1.89981 0.00282 0.00664 -0.00332 0.00335 1.90317 R3 1.90221 0.00330 0.00821 -0.00476 0.00326 1.90547 R4 2.03778 0.00471 0.01038 -0.00154 0.00892 2.04670 R5 2.48343 -0.09352 -0.14404 -0.07624 -0.21727 2.26616 R6 2.03825 0.00488 0.01069 -0.00137 0.00938 2.04763 R7 2.02907 0.00231 0.00464 0.00023 0.00508 2.03414 R8 2.02930 0.00204 0.00480 -0.00126 0.00355 2.03284 R9 2.02857 0.00161 0.00432 -0.00218 0.00215 2.03072 R10 2.02698 0.00132 0.00327 -0.00120 0.00207 2.02905 R11 2.02902 0.00188 0.00462 -0.00162 0.00300 2.03202 R12 1.79870 -0.00579 -0.01016 0.00186 -0.00830 1.79041 A1 1.93513 0.00378 0.01612 -0.00689 0.00919 1.94432 A2 1.91711 0.00146 0.00426 -0.00227 0.00182 1.91894 A3 1.90065 -0.00218 -0.00657 -0.00393 -0.01068 1.88997 A4 1.91323 0.00006 0.00171 0.00185 0.00319 1.91643 A5 1.91663 0.00140 0.00394 0.00840 0.01239 1.92902 A6 1.88024 -0.00478 -0.02000 0.00310 -0.01694 1.86330 A7 1.86454 -0.00459 -0.00693 0.00545 -0.00084 1.86370 A8 1.84238 0.00410 0.00423 0.01392 0.01825 1.86064 A9 1.91436 0.00045 0.00267 -0.01975 -0.01796 1.89640 A10 1.96695 -0.04773 -0.08387 0.05431 -0.03565 1.93130 A11 2.22179 0.00136 0.08383 -0.05249 0.02346 2.24524 A12 1.86436 0.00610 0.00855 -0.00226 0.00609 1.87045 A13 1.84906 0.00247 -0.00153 0.00910 0.00737 1.85643 A14 1.87345 0.01010 0.01452 -0.00546 0.00883 1.88228 A15 1.88230 0.00452 0.02035 -0.00603 0.01449 1.89678 A16 2.02993 -0.01156 -0.04242 0.00494 -0.03766 1.99227 A17 2.09746 0.00280 0.00906 -0.00317 0.00582 2.10328 A18 2.06977 -0.00238 -0.00916 0.00348 -0.00573 2.06404 A19 2.08575 0.00057 0.00188 -0.00176 0.00013 2.08587 A20 2.08003 -0.00028 -0.00188 0.00176 -0.00013 2.07990 A21 2.10231 0.00101 0.00403 0.00066 0.00470 2.10701 A22 2.09005 -0.00169 -0.00404 -0.00064 -0.00469 2.08537 A23 2.09470 -0.00034 -0.00195 0.00036 -0.00159 2.09311 A24 2.10064 0.00083 0.00195 -0.00036 0.00159 2.10223 A25 1.91652 0.00084 0.00387 -0.00402 -0.00015 1.91637 D1 -3.13376 -0.00336 0.00516 -0.00964 -0.00476 -3.13852 D2 0.96105 0.00566 0.00516 -0.00964 -0.00476 0.95628 D3 -1.11116 0.00089 0.00594 0.01076 0.01702 -1.09414 D4 1.03217 -0.00688 -0.00989 -0.00595 -0.01612 1.01605 D5 -1.15621 0.00214 -0.00989 -0.00595 -0.01612 -1.17233 D6 3.05476 -0.00263 -0.00910 0.01445 0.00566 3.06042 D7 -1.02309 -0.00066 0.01586 -0.00609 0.00940 -1.01369 D8 3.07171 0.00836 0.01586 -0.00609 0.00940 3.08111 D9 0.99950 0.00359 0.01665 0.01431 0.03118 1.03068 D10 0.22860 -0.00265 -0.00687 0.17072 0.16386 0.39246 D11 2.39765 0.00417 -0.00687 0.17071 0.16386 2.56151 D12 1.34499 -0.00035 0.00575 -0.01529 -0.01053 1.33446 D13 -1.80704 -0.00172 -0.00112 0.15542 0.15333 -1.65371 D14 1.14899 0.00282 0.02287 -0.00808 0.01471 1.16370 D15 -2.95949 -0.00607 -0.02364 0.00164 -0.02231 -2.98181 D16 -1.05790 0.00032 0.02287 -0.00809 0.01471 -1.04319 D17 1.11680 -0.00857 -0.02364 0.00164 -0.02231 1.09448 D18 1.13641 -0.00401 -0.00684 -0.00486 -0.01126 1.12516 D19 -3.09311 0.00490 0.01604 -0.01295 0.00345 -3.08966 D20 -0.91841 -0.00398 -0.03048 -0.00322 -0.03357 -0.95198 D21 -0.76886 -0.00300 -0.01935 0.00622 -0.01314 -0.78200 D22 2.44665 -0.00483 -0.01935 0.00622 -0.01314 2.43351 D23 -2.96859 0.00198 0.01069 0.00734 0.01836 -2.95023 D24 0.24692 0.00015 0.01069 0.00735 0.01836 0.26528 D25 0.09302 0.00033 0.01233 -0.01974 -0.00744 0.08558 D26 -3.12012 0.00192 0.01233 -0.01974 -0.00744 -3.12756 D27 -0.07964 0.00182 0.00078 -0.00104 -0.00032 -0.07997 D28 3.13364 -0.00022 0.00078 -0.00104 -0.00032 3.13331 D29 -3.13137 0.00061 0.00294 -0.00670 -0.00381 -3.13518 D30 3.12890 -0.00461 -0.01214 0.01937 0.00740 3.13630 D31 -0.00822 -0.00166 -0.00919 0.01267 0.00359 -0.00463 D32 -3.13520 -0.00271 -0.00044 -0.00009 -0.00057 -3.13577 D33 -3.13572 -0.00009 -0.00078 0.00103 0.00032 -3.13539 D34 0.00521 0.00102 -0.00122 0.00094 -0.00024 0.00497 D35 3.12918 -0.00086 -0.00292 0.00665 0.00379 3.13296 D36 -0.02854 0.00001 -0.00292 0.00665 0.00379 -0.02475 D37 -3.13922 -0.00017 0.00044 0.00009 0.00057 -3.13865 D38 0.01849 -0.00099 0.00044 0.00009 0.00057 0.01906 D39 -3.04373 -0.00101 -0.00259 -0.00300 -0.00560 -3.04933 D40 0.08180 -0.00015 -0.00259 -0.00300 -0.00560 0.07619 Item Value Threshold Converged? Maximum Force 0.093521 0.000450 NO RMS Force 0.011735 0.000300 NO Maximum Displacement 0.375869 0.001800 NO RMS Displacement 0.041244 0.001200 NO Predicted change in Energy=-1.643509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.743305 2.767035 2.210588 14 1 0 31.850819 1.331686 2.192861 15 1 0 31.834893 5.077081 2.457684 16 1 0 33.898287 1.458905 3.350578 17 1 0 33.558572 6.343661 3.650817 18 1 0 35.626856 2.743638 4.532702 19 1 0 36.373781 4.769535 5.075928 20 1 0 32.897915 2.114721 0.204241 21 1 0 32.709489 4.433274 0.676583 22 1 0 31.108794 4.393796 0.292985 23 1 0 32.200009 4.046947 -0.849641 24 8 0 30.626144 2.359359 -1.346870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.706240 2.124384 2.728028 3.065228 1.083560 14 H 3.342603 2.108732 2.737250 2.627339 1.076423 15 H 2.581193 3.222929 4.419294 5.234796 2.740928 16 H 4.492609 3.649323 4.766227 4.796641 2.725797 17 H 4.521044 5.214595 6.618117 7.412113 4.673996 18 H 5.825224 5.491285 6.858465 7.116855 4.672975 19 H 6.643888 6.771154 8.261981 8.756974 6.071445 20 H 2.052899 1.083069 2.107966 2.793969 2.143270 21 H 1.005303 2.051799 3.372072 4.430466 2.622746 22 H 1.007113 2.036091 2.695033 3.820944 2.699893 23 H 1.008331 2.017126 2.670619 3.903139 3.318598 24 O 2.582365 2.248266 1.199201 2.215037 3.505914 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.115995 2.701856 3.303607 4.060113 4.490754 14 H 2.121396 3.386641 2.599231 4.541532 3.992820 15 H 2.145307 1.075735 3.362612 2.123670 3.836895 16 H 2.132803 3.355364 1.074610 3.832091 2.137329 17 H 3.395321 2.148196 3.831293 1.073726 3.354447 18 H 3.395249 3.836890 2.145954 3.363394 1.075301 19 H 4.581857 4.312057 3.790257 3.168061 2.402027 20 H 2.803312 3.635219 3.353316 4.678176 4.463053 21 H 2.475548 2.224748 3.504535 3.155418 4.161429 22 H 3.233568 3.035095 4.524732 4.231385 5.406584 23 H 3.793829 3.808221 4.795551 4.809411 5.626437 24 O 4.721745 5.188842 5.723534 6.461340 6.901997 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.781718 6.139102 0.000000 14 H 4.774027 6.127992 1.813044 0.000000 15 H 3.359393 4.506895 2.566892 3.754779 0.000000 16 H 3.361510 4.514417 3.600652 2.355551 4.259818 17 H 2.124362 2.606893 4.774123 5.491990 2.449257 18 H 2.130208 2.617781 5.407572 4.661215 4.912193 19 H 1.917680 0.947443 6.627401 6.370876 5.248932 20 H 5.015224 6.269199 3.015508 2.379950 3.870865 21 H 4.012418 5.162416 2.999234 3.557564 2.086079 22 H 5.278102 6.487676 2.541089 3.679217 2.383279 23 H 5.624344 6.760998 3.622867 4.092846 3.483229 24 O 7.210307 8.498691 3.582658 3.884023 4.829257 16 17 18 19 20 16 H 0.000000 17 H 4.905751 0.000000 18 H 2.456808 4.244489 0.000000 19 H 4.479416 3.526218 2.226489 0.000000 20 H 3.366047 5.495388 5.155408 6.546985 0.000000 21 H 4.172572 3.635463 5.122066 5.735359 2.373668 22 H 5.073828 4.591124 6.411794 7.123048 2.898795 23 H 5.217657 5.232085 6.512412 7.283877 2.308948 24 O 5.795150 7.032118 7.728141 8.949671 2.761655 21 22 23 24 21 H 0.000000 22 H 1.646490 0.000000 23 H 1.654744 1.617606 0.000000 24 O 3.568727 2.657256 2.360560 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.454334 -1.469235 -0.405829 2 6 0 1.829666 -0.060007 -0.361013 3 6 0 3.315762 0.163952 -0.100981 4 8 0 3.733457 1.307478 0.217530 5 6 0 0.959410 0.670187 0.671597 6 6 0 -0.522496 0.431432 0.462462 7 6 0 -1.100483 -0.790521 0.780485 8 6 0 -1.326963 1.392981 -0.131991 9 6 0 -2.440988 -1.046467 0.510169 10 6 0 -2.671535 1.141471 -0.413610 11 6 0 -3.216221 -0.076807 -0.090738 12 8 0 -4.535730 -0.338139 -0.385058 13 1 0 1.224367 0.279302 1.646845 14 1 0 1.160037 1.720597 0.548821 15 1 0 -0.520016 -1.562416 1.254237 16 1 0 -0.909671 2.351036 -0.382563 17 1 0 -2.881091 -1.992160 0.764845 18 1 0 -3.273204 1.901084 -0.879716 19 1 0 -4.907766 0.389387 -0.864582 20 1 0 1.621706 0.350339 -1.341527 21 1 0 0.470867 -1.581514 -0.581386 22 1 0 1.699425 -1.917829 0.461910 23 1 0 1.995922 -1.918082 -1.128290 24 8 0 3.950044 -0.805892 -0.409480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4368921 0.3527309 0.3243573 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.1453155871 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 3.94D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000540 -0.000084 0.001484 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.200373311 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.005765767 -0.011712493 0.003839801 14 1 -0.013764457 -0.001962381 -0.000083073 15 1 -0.002588259 0.001296310 0.004789604 16 1 0.000491518 -0.000640401 -0.000204658 17 1 0.000579062 0.000543034 0.000435519 18 1 0.000318066 -0.000658134 0.000404696 19 1 -0.000717783 0.000799050 0.000506892 20 1 0.001615668 0.002923898 -0.001385689 21 1 0.001252053 0.001701412 -0.001521552 22 1 -0.001024754 0.001727058 -0.003106770 23 1 -0.005284281 -0.000079743 -0.003169612 24 8 -0.017757625 0.041520947 -0.045120565 ------------------------------------------------------------------- Cartesian Forces: Max 0.045120565 RMS 0.007958344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062170806 RMS 0.008831115 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.33D-03 DEPred=-1.64D-02 R= 3.85D-01 Trust test= 3.85D-01 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.00910 0.01912 0.01996 0.02192 Eigenvalues --- 0.02225 0.02290 0.02307 0.04872 0.05759 Eigenvalues --- 0.05871 0.06064 0.06294 0.09082 0.09425 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16028 0.29240 0.37210 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37290 0.47686 0.47688 0.47832 0.55491 Eigenvalues --- 0.650981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.35461349D-03 EMin= 6.38117587D-03 Quartic linear search produced a step of -0.32259. Iteration 1 RMS(Cart)= 0.04778623 RMS(Int)= 0.00354113 Iteration 2 RMS(Cart)= 0.00340167 RMS(Int)= 0.00090475 Iteration 3 RMS(Cart)= 0.00002516 RMS(Int)= 0.00090367 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00090367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00609 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00395 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.00545 0.00000 0.00000 0.00000 0.25700 X2 60.35596 -0.00391 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 0.01131 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00812 0.00000 0.00000 0.00000 0.88628 X3 58.36608 -0.01430 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.03869 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 -0.03307 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00337 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 -0.00148 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00806 0.00000 0.00000 0.00000 0.05252 X5 59.95912 -0.01392 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 -0.01528 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00228 0.00000 0.00000 0.00000 3.74355 X6 61.86396 -0.00099 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 -0.00338 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00321 0.00000 0.00000 0.00000 5.29123 X7 61.71657 -0.00280 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00182 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00593 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00178 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 -0.00042 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 -0.00205 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00047 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00013 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00165 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00085 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 -0.00045 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 -0.00083 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00037 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 -0.00051 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 -0.00033 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00074 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00108 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00022 0.00000 0.00000 0.00000 9.07635 R1 1.89975 0.00086 -0.00060 0.00208 0.00161 1.90136 R2 1.90317 0.00117 -0.00108 0.00328 0.00209 1.90526 R3 1.90547 0.00207 -0.00105 0.00458 0.00350 1.90897 R4 2.04670 0.00061 -0.00288 0.00584 0.00297 2.04967 R5 2.26616 0.06217 0.07009 -0.00739 0.06526 2.33142 R6 2.04763 0.00188 -0.00303 0.00836 0.00562 2.05325 R7 2.03414 0.00034 -0.00164 0.00321 0.00196 2.03610 R8 2.03284 0.00066 -0.00114 0.00311 0.00242 2.03527 R9 2.03072 0.00069 -0.00069 0.00245 0.00176 2.03248 R10 2.02905 0.00053 -0.00067 0.00210 0.00128 2.03033 R11 2.03202 0.00073 -0.00097 0.00296 0.00200 2.03402 R12 1.79041 -0.00087 0.00268 -0.00485 -0.00217 1.78824 A1 1.94432 0.00323 -0.00296 0.03381 0.03068 1.97500 A2 1.91894 0.00200 -0.00059 0.00616 0.00523 1.92417 A3 1.88997 -0.00178 0.00345 -0.02201 -0.01892 1.87104 A4 1.91643 -0.00095 -0.00103 0.01227 0.01070 1.92713 A5 1.92902 0.00033 -0.00400 0.01779 0.01376 1.94278 A6 1.86330 -0.00310 0.00546 -0.05202 -0.04678 1.81652 A7 1.86370 -0.00313 0.00027 -0.04155 -0.04054 1.82316 A8 1.86064 0.00541 -0.00589 0.02100 0.01498 1.87562 A9 1.89640 0.00148 0.00579 0.02032 0.02510 1.92151 A10 1.93130 0.00355 0.01150 -0.03733 -0.03107 1.90023 A11 2.24524 0.02033 -0.00757 0.05727 0.04288 2.28812 A12 1.87045 0.00309 -0.00197 0.02597 0.02330 1.89375 A13 1.85643 0.00362 -0.00238 0.00201 -0.00121 1.85522 A14 1.88228 0.00240 -0.00285 0.04109 0.03766 1.91994 A15 1.89678 0.00987 -0.00467 0.06322 0.05869 1.95547 A16 1.99227 -0.00919 0.01215 -0.13661 -0.12478 1.86750 A17 2.10328 0.00214 -0.00188 0.01206 0.00903 2.11231 A18 2.06404 -0.00133 0.00185 -0.01271 -0.01185 2.05219 A19 2.08587 -0.00007 -0.00004 0.00169 0.00162 2.08750 A20 2.07990 -0.00064 0.00004 -0.00169 -0.00164 2.07826 A21 2.10701 0.00057 -0.00152 0.00657 0.00519 2.11220 A22 2.08537 -0.00092 0.00151 -0.00658 -0.00531 2.08006 A23 2.09311 -0.00034 0.00051 -0.00272 -0.00220 2.09091 A24 2.10223 0.00034 -0.00051 0.00271 0.00219 2.10443 A25 1.91637 0.00084 0.00005 0.00428 0.00434 1.92071 D1 -3.13852 0.00171 0.00154 0.05676 0.05824 -3.08028 D2 0.95628 0.00324 0.00154 0.05676 0.05824 1.01452 D3 -1.09414 -0.00112 -0.00549 0.05584 0.05096 -1.04319 D4 1.01605 -0.00065 0.00520 0.01423 0.01905 1.03509 D5 -1.17233 0.00089 0.00520 0.01423 0.01905 -1.15329 D6 3.06042 -0.00348 -0.00183 0.01331 0.01176 3.07219 D7 -1.01369 0.00298 -0.00303 0.08561 0.08211 -0.93159 D8 3.08111 0.00451 -0.00303 0.08561 0.08211 -3.11997 D9 1.03068 0.00015 -0.01006 0.08469 0.07483 1.10551 D10 0.39246 -0.01102 -0.05286 -0.12927 -0.18178 0.21068 D11 2.56151 -0.00910 -0.05286 -0.12926 -0.18178 2.37973 D12 1.33446 0.00252 0.00340 0.03742 0.04008 1.37454 D13 -1.65371 -0.00323 -0.04947 -0.09185 -0.14170 -1.79541 D14 1.16370 -0.00014 -0.00475 0.06726 0.06270 1.22640 D15 -2.98181 -0.00730 0.00720 -0.07868 -0.07178 -3.05358 D16 -1.04319 0.00988 -0.00475 0.06725 0.06270 -0.98049 D17 1.09448 0.00272 0.00720 -0.07869 -0.07178 1.02271 D18 1.12516 0.00274 0.00363 -0.03826 -0.03456 1.09060 D19 -3.08966 0.00153 -0.00111 0.02900 0.02814 -3.06151 D20 -0.95198 -0.00563 0.01083 -0.11694 -0.10634 -1.05832 D21 -0.78200 -0.00200 0.00424 -0.05864 -0.05480 -0.83680 D22 2.43351 -0.00380 0.00424 -0.05864 -0.05480 2.37871 D23 -2.95023 0.00163 -0.00592 0.04361 0.03849 -2.91174 D24 0.26528 -0.00017 -0.00592 0.04361 0.03849 0.30378 D25 0.08558 0.00082 0.00240 0.06946 0.07209 0.15767 D26 -3.12756 0.00256 0.00240 0.06946 0.07209 -3.05546 D27 -0.07997 0.00133 0.00010 0.00445 0.00455 -0.07542 D28 3.13331 -0.00051 0.00010 0.00445 0.00455 3.13786 D29 -3.13518 0.00015 0.00123 0.01462 0.01570 -3.11948 D30 3.13630 -0.00452 -0.00239 -0.06778 -0.06957 3.06673 D31 -0.00463 -0.00151 -0.00116 -0.05316 -0.05386 -0.05850 D32 -3.13577 -0.00200 0.00018 -0.00277 -0.00268 -3.13845 D33 -3.13539 -0.00049 -0.00010 -0.00444 -0.00452 -3.13992 D34 0.00497 0.00064 0.00008 -0.00720 -0.00721 -0.00224 D35 3.13296 -0.00111 -0.00122 -0.01444 -0.01541 3.11755 D36 -0.02475 -0.00029 -0.00122 -0.01444 -0.01541 -0.04017 D37 -3.13865 -0.00007 -0.00018 0.00278 0.00271 -3.13594 D38 0.01906 -0.00087 -0.00018 0.00278 0.00271 0.02177 D39 -3.04933 -0.00096 0.00181 -0.02421 -0.02244 -3.07177 D40 0.07619 -0.00014 0.00181 -0.02421 -0.02244 0.05375 Item Value Threshold Converged? Maximum Force 0.062171 0.000450 NO RMS Force 0.007742 0.000300 NO Maximum Displacement 0.258624 0.001800 NO RMS Displacement 0.048421 0.001200 NO Predicted change in Energy=-9.124181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.720907 2.702981 2.225928 14 1 0 31.778215 1.322374 2.180800 15 1 0 31.805599 5.080177 2.518283 16 1 0 33.902070 1.458410 3.347848 17 1 0 33.555813 6.342961 3.666084 18 1 0 35.625491 2.740849 4.534534 19 1 0 36.365541 4.770612 5.094585 20 1 0 32.909686 2.152344 0.183343 21 1 0 32.738056 4.449175 0.623480 22 1 0 31.114724 4.402639 0.308492 23 1 0 32.122391 4.028807 -0.865110 24 8 0 30.490826 2.496216 -1.253343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.757140 2.143861 2.721206 3.030495 1.086534 14 H 3.346679 2.108563 2.702866 2.579310 1.077457 15 H 2.639195 3.264142 4.453903 5.258696 2.754178 16 H 4.492528 3.649349 4.766545 4.797313 2.727606 17 H 4.531610 5.222560 6.625714 7.417925 4.677800 18 H 5.826342 5.491623 6.858429 7.116209 4.672621 19 H 6.652498 6.778831 8.269124 8.762772 6.075109 20 H 2.023747 1.084639 2.120305 2.822851 2.162734 21 H 1.006155 2.072645 3.384743 4.450734 2.672553 22 H 1.008220 2.040454 2.707711 3.831656 2.695494 23 H 1.010181 2.005269 2.620823 3.858308 3.312652 24 O 2.524187 2.250747 1.233737 2.268669 3.465192 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.145686 2.756308 3.314993 4.110730 4.512060 14 H 2.164075 3.415996 2.664246 4.582156 4.056769 15 H 2.151770 1.077017 3.365846 2.117321 3.835988 16 H 2.134558 3.356852 1.075540 3.833012 2.137087 17 H 3.397857 2.151857 3.831800 1.074403 3.352915 18 H 3.395366 3.837924 2.145490 3.365206 1.076357 19 H 4.585006 4.314485 3.793618 3.169658 2.405136 20 H 2.809644 3.626599 3.365658 4.666173 4.466782 21 H 2.529158 2.277868 3.545788 3.192025 4.195324 22 H 3.221965 3.018332 4.514199 4.213989 5.393561 23 H 3.816263 3.835932 4.830229 4.851851 5.673663 24 O 4.681541 5.111560 5.721253 6.394446 6.895813 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.819214 6.177804 0.000000 14 H 4.828954 6.184714 1.739544 0.000000 15 H 3.354789 4.500628 2.629275 3.773026 0.000000 16 H 3.361736 4.514237 3.595477 2.427193 4.266212 17 H 2.121692 2.602160 4.833239 5.529215 2.444447 18 H 2.132397 2.620391 5.420889 4.727966 4.912158 19 H 1.919605 0.946295 6.660794 6.436151 5.246545 20 H 5.008850 6.260071 3.044028 2.441088 3.904248 21 H 4.043939 5.185966 3.112222 3.622627 2.204069 22 H 5.262345 6.471431 2.592391 3.665214 2.412373 23 H 5.674792 6.817553 3.643691 4.089108 3.557117 24 O 7.175438 8.465905 3.492995 3.850794 4.757167 16 17 18 19 20 16 H 0.000000 17 H 4.907139 0.000000 18 H 2.454191 4.244171 0.000000 19 H 4.482238 3.522424 2.231875 0.000000 20 H 3.388284 5.487097 5.162829 6.551226 0.000000 21 H 4.209726 3.675948 5.152864 5.766520 2.344911 22 H 5.067097 4.582269 6.400625 7.114294 2.881211 23 H 5.246257 5.285994 6.564046 7.353405 2.289148 24 O 5.821047 6.956461 7.741069 8.943228 2.834289 21 22 23 24 21 H 0.000000 22 H 1.654265 0.000000 23 H 1.664828 1.591379 0.000000 24 O 3.519454 2.542247 2.271907 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.460312 -1.448720 -0.450478 2 6 0 1.829119 -0.038216 -0.393337 3 6 0 3.316216 0.190280 -0.143159 4 8 0 3.730958 1.332326 0.184392 5 6 0 0.963928 0.676333 0.654364 6 6 0 -0.518483 0.432507 0.454882 7 6 0 -1.087832 -0.795702 0.764271 8 6 0 -1.332551 1.396472 -0.122337 9 6 0 -2.429273 -1.055346 0.502257 10 6 0 -2.678176 1.141366 -0.395572 11 6 0 -3.214203 -0.083055 -0.081569 12 8 0 -4.534822 -0.347719 -0.367817 13 1 0 1.266919 0.337202 1.641149 14 1 0 1.213839 1.722447 0.590296 15 1 0 -0.525706 -1.552878 1.284525 16 1 0 -0.922198 2.359174 -0.370530 17 1 0 -2.871349 -1.999673 0.761403 18 1 0 -3.286762 1.906079 -0.846551 19 1 0 -4.922908 0.388350 -0.818444 20 1 0 1.603672 0.341022 -1.384192 21 1 0 0.489686 -1.595309 -0.671260 22 1 0 1.696939 -1.906608 0.416041 23 1 0 2.062367 -1.887553 -1.132696 24 8 0 3.913969 -0.879487 -0.285975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4221674 0.3542614 0.3247014 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.4643358309 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.01D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001690 -0.000382 -0.000205 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.207755835 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.001200623 -0.001144162 -0.000147737 14 1 -0.001092889 -0.000931154 0.000727023 15 1 -0.000483577 -0.000488866 0.000267383 16 1 -0.000014076 0.000142777 -0.000145566 17 1 0.000030498 0.000016882 -0.000165519 18 1 -0.000142097 -0.000014776 0.000073254 19 1 -0.000024643 -0.000351306 0.000631525 20 1 0.001341643 -0.001323824 0.003619664 21 1 0.000047621 -0.000711343 -0.000480736 22 1 -0.000300807 0.000522440 0.000368386 23 1 -0.001913497 0.000002006 -0.001323261 24 8 -0.003128792 -0.000448022 -0.006434139 ------------------------------------------------------------------- Cartesian Forces: Max 0.006434139 RMS 0.001062096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007206648 RMS 0.001370120 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.38D-03 DEPred=-9.12D-03 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 8.4853D-01 1.3822D+00 Trust test= 8.09D-01 RLast= 4.61D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.00974 0.01789 0.01987 0.02192 Eigenvalues --- 0.02274 0.02307 0.02355 0.04668 0.04880 Eigenvalues --- 0.05595 0.06338 0.06662 0.09221 0.09670 Eigenvalues --- 0.15899 0.15965 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.30669 0.37027 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37280 0.47665 0.47688 0.47753 0.55474 Eigenvalues --- 0.689761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54020598D-03 EMin= 6.13802019D-03 Quartic linear search produced a step of -0.00842. Iteration 1 RMS(Cart)= 0.03978917 RMS(Int)= 0.00258137 Iteration 2 RMS(Cart)= 0.00229499 RMS(Int)= 0.00090370 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00090350 New curvilinear step failed, DQL= 1.80D-07 SP=-9.83D-02. ITry= 1 IFail=1 DXMaxC= 2.46D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03582232 RMS(Int)= 0.00209558 Iteration 2 RMS(Cart)= 0.00186062 RMS(Int)= 0.00073153 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00073141 New curvilinear step failed, DQL= 9.94D-08 SP=-9.74D-02. ITry= 2 IFail=1 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03185552 RMS(Int)= 0.00165975 Iteration 2 RMS(Cart)= 0.00147204 RMS(Int)= 0.00057729 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00057723 New curvilinear step failed, DQL= 5.04D-08 SP=-9.44D-02. ITry= 3 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02788881 RMS(Int)= 0.00127410 Iteration 2 RMS(Cart)= 0.00112915 RMS(Int)= 0.00044100 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00044097 New curvilinear step failed, DQL= 2.48D-08 SP=-8.69D-02. ITry= 4 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02392221 RMS(Int)= 0.00093885 Iteration 2 RMS(Cart)= 0.00083186 RMS(Int)= 0.00032266 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00032264 New curvilinear step failed, DQL= 1.22D-08 SP=-9.00D-02. ITry= 5 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01995580 RMS(Int)= 0.00065417 Iteration 2 RMS(Cart)= 0.00058007 RMS(Int)= 0.00022228 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00022227 ITry= 6 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00087 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 -0.00039 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.00206 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00050 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.00010 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 0.00302 0.00000 0.00000 0.00000 0.88628 X3 58.36608 -0.00293 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 -0.00284 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 -0.00617 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 0.00046 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00017 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 0.00099 0.00000 0.00000 0.00000 0.05252 X5 59.95912 -0.00296 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 -0.00106 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00020 0.00000 0.00000 0.00000 3.74355 X6 61.86396 -0.00033 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00022 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00055 0.00000 0.00000 0.00000 5.29123 X7 61.71657 -0.00045 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 -0.00063 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00006 0.00000 0.00000 0.00000 5.47643 X8 63.90109 -0.00013 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00014 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 -0.00003 0.00000 0.00000 0.00000 6.43074 X9 63.55149 -0.00001 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00014 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 -0.00034 0.00000 0.00000 0.00000 6.75577 X10 65.75869 -0.00018 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 -0.00006 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00014 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00001 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00009 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00004 0.00000 0.00000 0.00000 7.85559 X12 67.41409 0.00001 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 -0.00038 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00061 0.00000 0.00000 0.00000 9.07635 R1 1.90136 -0.00054 -0.00001 -0.00002 0.00001 1.90136 R2 1.90526 0.00056 -0.00002 0.00246 0.00121 1.90647 R3 1.90897 0.00109 -0.00003 0.00421 0.00205 1.91101 R4 2.04967 0.00072 -0.00002 0.00382 0.00189 2.05156 R5 2.33142 0.00556 -0.00055 0.02829 0.01426 2.34568 R6 2.05325 0.00074 -0.00005 0.00489 0.00242 2.05567 R7 2.03610 0.00100 -0.00002 0.00366 0.00186 2.03796 R8 2.03527 0.00005 -0.00002 0.00143 0.00072 2.03598 R9 2.03248 -0.00014 -0.00001 0.00069 0.00033 2.03281 R10 2.03033 0.00000 -0.00001 0.00076 0.00036 2.03069 R11 2.03402 -0.00007 -0.00002 0.00096 0.00046 2.03448 R12 1.78824 0.00039 0.00002 -0.00092 -0.00044 1.78780 A1 1.97500 -0.00038 -0.00026 0.01271 0.00610 1.98110 A2 1.92417 0.00028 -0.00004 0.00258 0.00125 1.92541 A3 1.87104 -0.00010 0.00016 -0.00863 -0.00421 1.86684 A4 1.92713 0.00010 -0.00009 0.00508 0.00241 1.92954 A5 1.94278 0.00063 -0.00012 0.01201 0.00588 1.94866 A6 1.81652 -0.00053 0.00039 -0.02728 -0.01324 1.80328 A7 1.82316 0.00156 0.00034 0.00300 0.00200 1.82516 A8 1.87562 0.00099 -0.00013 0.01470 0.00724 1.88286 A9 1.92151 -0.00281 -0.00021 -0.01814 -0.00947 1.91203 A10 1.90023 0.00721 0.00026 -0.00110 -0.00164 1.89859 A11 2.28812 -0.00253 -0.00036 0.00577 0.00078 2.28890 A12 1.89375 0.00050 -0.00020 0.00783 0.00367 1.89742 A13 1.85522 0.00057 0.00001 0.00302 0.00147 1.85670 A14 1.91994 0.00147 -0.00032 0.02366 0.01146 1.93140 A15 1.95547 0.00016 -0.00049 0.02646 0.01278 1.96825 A16 1.86750 -0.00097 0.00105 -0.06563 -0.03179 1.83570 A17 2.11231 -0.00055 -0.00008 0.00033 0.00001 2.11232 A18 2.05219 0.00048 0.00010 -0.00307 -0.00150 2.05069 A19 2.08750 -0.00008 -0.00001 0.00033 0.00015 2.08765 A20 2.07826 0.00009 0.00001 -0.00034 -0.00016 2.07810 A21 2.11220 0.00002 -0.00004 0.00197 0.00095 2.11316 A22 2.08006 0.00014 0.00004 -0.00205 -0.00100 2.07906 A23 2.09091 -0.00003 0.00002 -0.00129 -0.00063 2.09028 A24 2.10443 0.00006 -0.00002 0.00128 0.00062 2.10505 A25 1.92071 -0.00008 -0.00004 0.00164 0.00078 1.92149 D1 -3.08028 0.00036 -0.00049 0.06742 0.03316 -3.04712 D2 1.01452 -0.00020 -0.00049 0.06742 0.03316 1.04769 D3 -1.04319 0.00119 -0.00043 0.08692 0.04312 -1.00007 D4 1.03509 0.00031 -0.00016 0.04940 0.02448 1.05957 D5 -1.15329 -0.00026 -0.00016 0.04940 0.02448 -1.12881 D6 3.07219 0.00113 -0.00010 0.06891 0.03443 3.10662 D7 -0.93159 0.00084 -0.00069 0.08471 0.04158 -0.89001 D8 -3.11997 0.00028 -0.00069 0.08471 0.04158 -3.07839 D9 1.10551 0.00167 -0.00063 0.10422 0.05153 1.15704 D10 0.21068 0.00121 0.00153 0.15121 0.07720 0.28788 D11 2.37973 0.00257 0.00153 0.15121 0.07720 2.45693 D12 1.37454 -0.00071 -0.00034 -0.01284 -0.00700 1.36754 D13 -1.79541 0.00012 0.00119 0.13837 0.07020 -1.72521 D14 1.22640 -0.00059 -0.00053 0.03552 0.01720 1.24361 D15 -3.05358 -0.00119 0.00060 -0.03516 -0.01706 -3.07064 D16 -0.98049 0.00073 -0.00053 0.03552 0.01720 -0.96329 D17 1.02271 0.00013 0.00060 -0.03516 -0.01706 1.00565 D18 1.09060 -0.00014 0.00029 -0.00646 -0.00282 1.08778 D19 -3.06151 0.00094 -0.00024 0.02907 0.01438 -3.04714 D20 -1.05832 0.00034 0.00089 -0.04162 -0.01988 -1.07820 D21 -0.83680 0.00026 0.00046 -0.02685 -0.01297 -0.84977 D22 2.37871 0.00006 0.00046 -0.02685 -0.01297 2.36574 D23 -2.91174 0.00040 -0.00032 0.02284 0.01118 -2.90056 D24 0.30378 0.00020 -0.00032 0.02284 0.01118 0.31495 D25 0.15767 -0.00003 -0.00061 0.03988 0.01932 0.17699 D26 -3.05546 0.00015 -0.00061 0.03988 0.01932 -3.03615 D27 -0.07542 0.00020 -0.00004 0.00380 0.00184 -0.07358 D28 3.13786 0.00003 -0.00004 0.00380 0.00184 3.13970 D29 -3.11948 0.00006 -0.00013 0.00622 0.00297 -3.11651 D30 3.06673 -0.00059 0.00059 -0.03840 -0.01859 3.04814 D31 -0.05850 -0.00022 0.00045 -0.03218 -0.01562 -0.07412 D32 -3.13845 -0.00042 0.00002 -0.00303 -0.00150 -3.13995 D33 -3.13992 -0.00001 0.00004 -0.00377 -0.00183 3.14144 D34 -0.00224 0.00001 0.00006 -0.00681 -0.00333 -0.00557 D35 3.11755 -0.00003 0.00013 -0.00607 -0.00289 3.11466 D36 -0.04017 0.00015 0.00013 -0.00607 -0.00289 -0.04306 D37 -3.13594 0.00001 -0.00002 0.00306 0.00152 -3.13442 D38 0.02177 -0.00017 -0.00002 0.00306 0.00152 0.02329 D39 -3.07177 -0.00060 0.00019 -0.03178 -0.01570 -3.08747 D40 0.05375 -0.00042 0.00019 -0.03178 -0.01570 0.03805 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.121152 0.001800 NO RMS Displacement 0.020009 0.001200 NO Predicted change in Energy=-6.030570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.714611 2.685963 2.227469 14 1 0 31.760587 1.320547 2.179981 15 1 0 31.797420 5.078807 2.534071 16 1 0 33.903124 1.458392 3.346465 17 1 0 33.555275 6.342867 3.668958 18 1 0 35.624697 2.740025 4.535618 19 1 0 36.359026 4.769581 5.106909 20 1 0 32.913581 2.152086 0.193332 21 1 0 32.755399 4.448068 0.597513 22 1 0 31.121471 4.408771 0.329823 23 1 0 32.082446 4.025598 -0.870287 24 8 0 30.554937 2.465833 -1.309909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.769046 2.147505 2.717326 3.019603 1.087816 14 H 3.348861 2.110374 2.696646 2.569719 1.078440 15 H 2.653506 3.273359 4.461322 5.263075 2.755745 16 H 4.491995 3.648830 4.766147 4.797092 2.727759 17 H 4.533615 5.224085 6.627166 7.419044 4.678546 18 H 5.826841 5.491864 6.858534 7.116084 4.672489 19 H 6.657301 6.782661 8.272529 8.765091 6.076063 20 H 2.025980 1.085640 2.126410 2.826548 2.156603 21 H 1.006159 2.076609 3.386197 4.454975 2.691549 22 H 1.008858 2.041770 2.719316 3.840336 2.685403 23 H 1.011265 2.003088 2.600518 3.840474 3.311005 24 O 2.536110 2.255239 1.241282 2.275928 3.495122 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.154880 2.771743 3.319476 4.125342 4.519234 14 H 2.173724 3.422477 2.678946 4.591131 4.071159 15 H 2.152095 1.077396 3.365588 2.116689 3.835339 16 H 2.134794 3.357074 1.075716 3.833187 2.137134 17 H 3.398373 2.152581 3.831941 1.074594 3.352675 18 H 3.395348 3.838161 2.145311 3.365665 1.076602 19 H 4.585677 4.315131 3.794150 3.170138 2.405490 20 H 2.800680 3.619571 3.355084 4.658490 4.456491 21 H 2.551045 2.304504 3.560384 3.211568 4.207972 22 H 3.204472 2.996300 4.498117 4.192164 5.375367 23 H 3.827137 3.847225 4.847941 4.869959 5.696671 24 O 4.704892 5.143186 5.730926 6.419484 6.903442 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.830592 6.189509 0.000000 14 H 4.841211 6.197367 1.720663 0.000000 15 H 3.353986 4.499760 2.644274 3.775084 0.000000 16 H 3.361838 4.514285 3.595232 2.443390 4.266308 17 H 2.121241 2.601307 4.849764 5.537297 2.444559 18 H 2.132972 2.621115 5.425811 4.742921 4.911634 19 H 1.919933 0.946062 6.670236 6.450457 5.246271 20 H 4.999667 6.251114 3.042730 2.442873 3.910316 21 H 4.058369 5.197348 3.150648 3.643521 2.250737 22 H 5.241906 6.450977 2.595123 3.656321 2.400951 23 H 5.697929 6.843358 3.641659 4.089624 3.574933 24 O 7.190073 8.477829 3.547816 3.865825 4.811194 16 17 18 19 20 16 H 0.000000 17 H 4.907453 0.000000 18 H 2.453668 4.244299 0.000000 19 H 4.482699 3.521924 2.232646 0.000000 20 H 3.376782 5.482189 5.152793 6.547183 0.000000 21 H 4.220447 3.696463 5.163231 5.781362 2.336646 22 H 5.053955 4.562230 6.383766 7.098077 2.884946 23 H 5.261788 5.305064 6.589693 7.387118 2.309138 24 O 5.822982 6.987313 7.742599 8.953785 2.814493 21 22 23 24 21 H 0.000000 22 H 1.656177 0.000000 23 H 1.669067 1.584474 0.000000 24 O 3.522719 2.604745 2.226975 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.460022 -1.454476 -0.425981 2 6 0 1.829373 -0.043746 -0.378792 3 6 0 3.315571 0.186002 -0.124452 4 8 0 3.729613 1.330453 0.195500 5 6 0 0.960342 0.679732 0.659561 6 6 0 -0.521384 0.435064 0.456058 7 6 0 -1.092658 -0.790298 0.773092 8 6 0 -1.332577 1.394735 -0.132258 9 6 0 -2.433171 -1.051364 0.507758 10 6 0 -2.677225 1.138119 -0.408865 11 6 0 -3.215194 -0.083436 -0.087113 12 8 0 -4.534790 -0.349729 -0.376554 13 1 0 1.268562 0.363658 1.653765 14 1 0 1.222852 1.724108 0.601260 15 1 0 -0.538714 -1.537074 1.317385 16 1 0 -0.920341 2.354785 -0.388247 17 1 0 -2.878468 -1.992165 0.774879 18 1 0 -3.283519 1.900535 -0.867344 19 1 0 -4.924992 0.387837 -0.822391 20 1 0 1.598945 0.332306 -1.370812 21 1 0 0.498537 -1.609373 -0.678786 22 1 0 1.671514 -1.901564 0.453324 23 1 0 2.093202 -1.903702 -1.074005 24 8 0 3.926903 -0.871584 -0.344833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4161990 0.3535945 0.3243867 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9192818485 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.04D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001638 0.000204 -0.000044 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.207810419 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 0.000072049 0.001646257 -0.000461289 14 1 0.002000476 -0.000503058 0.000492503 15 1 0.000189524 -0.000637204 -0.000821309 16 1 -0.000128265 0.000279212 -0.000050254 17 1 -0.000091983 -0.000131591 -0.000226640 18 1 -0.000209261 0.000153276 -0.000054491 19 1 0.000143061 -0.000569702 0.000633022 20 1 -0.000549173 -0.001400616 0.001809735 21 1 -0.000453670 -0.000633095 -0.000101304 22 1 0.000867569 0.000696041 0.001972175 23 1 -0.000540257 -0.001390850 -0.001648518 24 8 -0.003538629 -0.004240519 0.005178852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178852 RMS 0.001074209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488294 RMS 0.001385376 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.46D-05 DEPred=-6.03D-04 R= 9.05D-02 Trust test= 9.05D-02 RLast= 1.89D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00524 0.01756 0.01892 0.02187 0.02223 Eigenvalues --- 0.02301 0.02310 0.02817 0.04772 0.05112 Eigenvalues --- 0.05546 0.06348 0.07771 0.09284 0.09735 Eigenvalues --- 0.15889 0.15952 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16545 0.31735 0.36892 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37252 Eigenvalues --- 0.37362 0.47546 0.47711 0.47791 0.55498 Eigenvalues --- 0.740971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.14390276D-04 EMin= 5.23790267D-03 Quartic linear search produced a step of -0.46085. Iteration 1 RMS(Cart)= 0.02742306 RMS(Int)= 0.00094183 Iteration 2 RMS(Cart)= 0.00094677 RMS(Int)= 0.00009403 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00009402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00074 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 -0.00123 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 0.00050 0.00000 0.00000 0.00000 0.25700 X2 60.35596 -0.00062 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.00071 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00005 0.00000 0.00000 0.00000 0.88628 X3 58.36608 -0.00503 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 -0.00506 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.00444 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 0.00068 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00046 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 0.00215 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00332 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00076 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00046 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00064 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00005 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 -0.00029 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00020 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 -0.00089 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 -0.00109 0.00000 0.00000 0.00000 5.47643 X8 63.90109 -0.00031 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00022 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00016 0.00000 0.00000 0.00000 6.43074 X9 63.55149 -0.00010 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00006 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 -0.00064 0.00000 0.00000 0.00000 6.75577 X10 65.75869 -0.00035 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00010 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00026 0.00000 0.00000 0.00000 7.70630 X11 65.56783 -0.00010 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00017 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00012 0.00000 0.00000 0.00000 7.85559 X12 67.41409 0.00017 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 -0.00066 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00070 0.00000 0.00000 0.00000 9.07635 R1 1.90136 -0.00069 0.00000 -0.00109 -0.00109 1.90028 R2 1.90647 -0.00007 -0.00056 0.00223 0.00166 1.90813 R3 1.91101 0.00151 -0.00094 0.00539 0.00445 1.91547 R4 2.05156 -0.00045 -0.00087 0.00333 0.00248 2.05404 R5 2.34568 -0.00549 -0.00657 -0.00452 -0.01081 2.33488 R6 2.05567 0.00029 -0.00112 0.00486 0.00374 2.05941 R7 2.03796 0.00064 -0.00086 0.00475 0.00392 2.04187 R8 2.03598 -0.00019 -0.00033 0.00090 0.00056 2.03654 R9 2.03281 -0.00029 -0.00015 0.00001 -0.00015 2.03266 R10 2.03069 -0.00014 -0.00017 0.00040 0.00024 2.03092 R11 2.03448 -0.00026 -0.00021 0.00034 0.00012 2.03461 R12 1.78780 0.00065 0.00020 -0.00027 -0.00007 1.78773 A1 1.98110 -0.00041 -0.00281 0.00452 0.00174 1.98283 A2 1.92541 0.00067 -0.00057 0.00356 0.00300 1.92841 A3 1.86684 -0.00177 0.00194 -0.00996 -0.00804 1.85880 A4 1.92954 -0.00055 -0.00111 -0.00006 -0.00117 1.92837 A5 1.94866 0.00118 -0.00271 0.01426 0.01155 1.96021 A6 1.80328 0.00099 0.00610 -0.01415 -0.00804 1.79524 A7 1.82516 -0.00048 -0.00092 0.01717 0.01629 1.84146 A8 1.88286 -0.00030 -0.00334 0.01106 0.00760 1.89046 A9 1.91203 0.00084 0.00437 -0.02853 -0.02422 1.88781 A10 1.89859 0.00396 0.00076 0.01512 0.01531 1.91390 A11 2.28890 -0.00502 -0.00036 -0.01320 -0.01428 2.27462 A12 1.89742 -0.00125 -0.00169 0.00082 -0.00088 1.89654 A13 1.85670 0.00027 -0.00068 0.00561 0.00494 1.86163 A14 1.93140 -0.00087 -0.00528 0.01526 0.00999 1.94139 A15 1.96825 -0.00105 -0.00589 0.00973 0.00385 1.97210 A16 1.83570 0.00122 0.01465 -0.03421 -0.01957 1.81613 A17 2.11232 -0.00075 -0.00001 -0.00364 -0.00363 2.10870 A18 2.05069 0.00076 0.00069 0.00217 0.00288 2.05358 A19 2.08765 -0.00014 -0.00007 -0.00047 -0.00054 2.08711 A20 2.07810 0.00011 0.00007 0.00045 0.00052 2.07862 A21 2.11316 -0.00010 -0.00044 0.00052 0.00008 2.11324 A22 2.07906 0.00030 0.00046 -0.00051 -0.00005 2.07901 A23 2.09028 0.00003 0.00029 -0.00082 -0.00053 2.08975 A24 2.10505 -0.00005 -0.00029 0.00080 0.00052 2.10557 A25 1.92149 -0.00024 -0.00036 -0.00011 -0.00048 1.92102 D1 -3.04712 0.00012 -0.01528 0.08536 0.07005 -2.97706 D2 1.04769 0.00075 -0.01528 0.08536 0.07005 1.11774 D3 -1.00007 0.00035 -0.01987 0.10938 0.08958 -0.91049 D4 1.05957 0.00063 -0.01128 0.07925 0.06792 1.12749 D5 -1.12881 0.00126 -0.01128 0.07925 0.06792 -1.06089 D6 3.10662 0.00085 -0.01587 0.10326 0.08745 -3.08912 D7 -0.89001 0.00007 -0.01916 0.09925 0.08005 -0.80996 D8 -3.07839 0.00070 -0.01916 0.09925 0.08005 -2.99834 D9 1.15704 0.00030 -0.02375 0.12327 0.09957 1.25661 D10 0.28788 -0.00252 -0.03558 -0.03562 -0.07114 0.21674 D11 2.45693 -0.00292 -0.03558 -0.03562 -0.07114 2.38579 D12 1.36754 -0.00163 0.00322 -0.02805 -0.02497 1.34257 D13 -1.72521 -0.00271 -0.03235 -0.06367 -0.09611 -1.82132 D14 1.24361 0.00016 -0.00793 0.02009 0.01216 1.25576 D15 -3.07064 0.00113 0.00786 -0.01620 -0.00837 -3.07901 D16 -0.96329 -0.00080 -0.00793 0.02009 0.01216 -0.95113 D17 1.00565 0.00017 0.00786 -0.01620 -0.00837 0.99728 D18 1.08778 0.00058 0.00130 0.00487 0.00619 1.09397 D19 -3.04714 -0.00032 -0.00663 0.02496 0.01835 -3.02879 D20 -1.07820 0.00065 0.00916 -0.01133 -0.00217 -1.08037 D21 -0.84977 0.00011 0.00598 -0.01219 -0.00621 -0.85598 D22 2.36574 0.00028 0.00598 -0.01219 -0.00621 2.35953 D23 -2.90056 -0.00017 -0.00515 0.01448 0.00933 -2.89123 D24 0.31495 -0.00001 -0.00515 0.01448 0.00933 0.32428 D25 0.17699 -0.00023 -0.00890 0.01715 0.00823 0.18522 D26 -3.03615 -0.00042 -0.00890 0.01715 0.00823 -3.02791 D27 -0.07358 -0.00014 -0.00085 0.00287 0.00202 -0.07156 D28 3.13970 0.00004 -0.00085 0.00287 0.00202 -3.14147 D29 -3.11651 -0.00011 -0.00137 -0.00042 -0.00178 -3.11829 D30 3.04814 0.00042 0.00857 -0.01690 -0.00835 3.03979 D31 -0.07412 0.00022 0.00720 -0.01731 -0.01013 -0.08424 D32 -3.13995 0.00007 0.00069 -0.00320 -0.00250 3.14073 D33 3.14144 0.00002 0.00084 -0.00286 -0.00201 3.13943 D34 -0.00557 -0.00013 0.00154 -0.00606 -0.00451 -0.01009 D35 3.11466 0.00016 0.00133 0.00042 0.00175 3.11640 D36 -0.04306 0.00017 0.00133 0.00042 0.00175 -0.04131 D37 -3.13442 0.00003 -0.00070 0.00323 0.00253 -3.13189 D38 0.02329 0.00001 -0.00070 0.00323 0.00253 0.02582 D39 -3.08747 -0.00046 0.00724 -0.04068 -0.03344 -3.12091 D40 0.03805 -0.00045 0.00724 -0.04068 -0.03344 0.00461 Item Value Threshold Converged? Maximum Force 0.005488 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.146801 0.001800 NO RMS Displacement 0.027359 0.001200 NO Predicted change in Energy=-6.576967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.708686 2.674933 2.225179 14 1 0 31.751279 1.319022 2.184311 15 1 0 31.792291 5.074904 2.539706 16 1 0 33.903620 1.458612 3.344569 17 1 0 33.556177 6.343172 3.667617 18 1 0 35.623311 2.739302 4.537453 19 1 0 36.344124 4.766132 5.132383 20 1 0 32.916436 2.139637 0.217238 21 1 0 32.791827 4.435610 0.545631 22 1 0 31.143616 4.424648 0.388083 23 1 0 32.004762 4.020567 -0.875927 24 8 0 30.484857 2.482322 -1.263800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.775183 2.148312 2.711898 3.010077 1.089793 14 H 3.353399 2.115574 2.697937 2.568537 1.080512 15 H 2.657367 3.274123 4.461013 5.261237 2.752937 16 H 4.490727 3.647537 4.764984 4.796166 2.727132 17 H 4.533040 5.223765 6.626931 7.418988 4.678674 18 H 5.827517 5.492266 6.858777 7.116041 4.672281 19 H 6.666218 6.789298 8.278214 8.768380 6.076529 20 H 2.039196 1.086953 2.132995 2.823746 2.139774 21 H 1.005585 2.077296 3.382914 4.456223 2.723127 22 H 1.009738 2.044452 2.751263 3.864373 2.657187 23 H 1.013621 1.999089 2.562502 3.806806 3.305985 24 O 2.541598 2.262920 1.235564 2.263312 3.476649 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.163501 2.783850 3.325319 4.137202 4.526927 14 H 2.177981 3.425462 2.684808 4.594929 4.076819 15 H 2.150176 1.077691 3.364261 2.118737 3.835238 16 H 2.134405 3.356803 1.075639 3.833117 2.137391 17 H 3.398534 2.152733 3.832091 1.074718 3.352786 18 H 3.395197 3.838213 2.145041 3.365913 1.076667 19 H 4.585608 4.315315 3.793678 3.170308 2.404729 20 H 2.783170 3.610224 3.332882 4.649111 4.437570 21 H 2.590332 2.358608 3.584216 3.253335 4.230112 22 H 3.154841 2.934334 4.451909 4.130574 5.323133 23 H 3.845448 3.865816 4.879647 4.901607 5.738304 24 O 4.695447 5.128157 5.733328 6.411315 6.909168 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.840821 6.199955 0.000000 14 H 4.846137 6.202409 1.710896 0.000000 15 H 3.355174 4.501578 2.651978 3.772881 0.000000 16 H 3.361971 4.514513 3.597231 2.449133 4.264163 17 H 2.121312 2.601274 4.862593 5.540753 2.447853 18 H 2.133334 2.621674 5.431785 4.748379 4.911491 19 H 1.919603 0.946026 6.677058 6.455069 5.247523 20 H 4.985902 6.238633 3.031918 2.429069 3.908113 21 H 4.087394 5.221374 3.203177 3.671666 2.320367 22 H 5.183687 6.392699 2.574022 3.638764 2.339464 23 H 5.739462 6.890061 3.620415 4.089946 3.580966 24 O 7.190947 8.481724 3.501453 3.853123 4.785135 16 17 18 19 20 16 H 0.000000 17 H 4.907546 0.000000 18 H 2.453666 4.244707 0.000000 19 H 4.482414 3.522107 2.231940 0.000000 20 H 3.349407 5.475773 5.133325 6.542642 0.000000 21 H 4.234697 3.737622 5.179711 5.810882 2.322684 22 H 5.015556 4.500725 6.334456 7.047714 2.897128 23 H 5.289789 5.333402 6.636281 7.448874 2.358825 24 O 5.828635 6.975532 7.753985 8.969836 2.867661 21 22 23 24 21 H 0.000000 22 H 1.655760 0.000000 23 H 1.677069 1.581953 0.000000 24 O 3.522994 2.633498 2.196988 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.458649 -1.450257 -0.451204 2 6 0 1.827637 -0.039808 -0.393858 3 6 0 3.314696 0.188463 -0.143251 4 8 0 3.729506 1.330428 0.184499 5 6 0 0.962254 0.674785 0.653655 6 6 0 -0.520135 0.431180 0.453744 7 6 0 -1.089740 -0.796973 0.762885 8 6 0 -1.333909 1.395300 -0.123630 9 6 0 -2.431145 -1.056411 0.500479 10 6 0 -2.679494 1.140402 -0.397257 11 6 0 -3.215778 -0.083968 -0.083493 12 8 0 -4.536355 -0.348428 -0.370127 13 1 0 1.283848 0.358984 1.645873 14 1 0 1.227279 1.721488 0.612651 15 1 0 -0.532787 -1.542910 1.305838 16 1 0 -0.922069 2.356706 -0.374797 17 1 0 -2.874795 -2.000231 0.760092 18 1 0 -3.287971 1.907480 -0.845095 19 1 0 -4.936040 0.403673 -0.781906 20 1 0 1.579865 0.365393 -1.371553 21 1 0 0.515684 -1.607474 -0.763133 22 1 0 1.613467 -1.892750 0.443112 23 1 0 2.141834 -1.902543 -1.047964 24 8 0 3.928702 -0.873729 -0.289414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242422 0.3536948 0.3242627 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.0302553127 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.05D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001540 -0.000046 -0.000091 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.208287401 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 0.001633933 0.003224183 -0.000282141 14 1 0.003698260 0.000738850 -0.000440849 15 1 0.000928970 -0.000306806 -0.001102314 16 1 -0.000123672 0.000205892 0.000106001 17 1 -0.000192839 -0.000245574 -0.000059794 18 1 -0.000130906 0.000243780 -0.000200674 19 1 0.000254454 -0.000541596 0.000570321 20 1 -0.000867732 0.001249986 -0.000561545 21 1 -0.000339967 -0.000045187 -0.000183222 22 1 0.001895315 -0.000315780 0.002281068 23 1 0.000888978 -0.001254391 -0.000733546 24 8 0.000535258 0.001433723 -0.002600709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698260 RMS 0.000869141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004694781 RMS 0.000997060 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -4.77D-04 DEPred=-6.58D-04 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 7.1352D-01 8.6660D-01 Trust test= 7.25D-01 RLast= 2.89D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01735 0.01922 0.02193 0.02281 Eigenvalues --- 0.02308 0.02395 0.03940 0.04794 0.05495 Eigenvalues --- 0.06222 0.06380 0.07948 0.09413 0.09782 Eigenvalues --- 0.15859 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16013 0.16030 0.16955 0.31465 0.37161 Eigenvalues --- 0.37220 0.37230 0.37230 0.37233 0.37259 Eigenvalues --- 0.37641 0.47404 0.47734 0.47985 0.55462 Eigenvalues --- 0.736071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84111647D-04 EMin= 3.71361982D-03 Quartic linear search produced a step of -0.18193. Iteration 1 RMS(Cart)= 0.01794356 RMS(Int)= 0.00045227 Iteration 2 RMS(Cart)= 0.00046388 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 0.00191 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 -0.00165 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 0.00112 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00075 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 0.00080 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00109 0.00000 0.00000 0.00000 0.88628 X3 58.36608 -0.00012 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00182 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 -0.00136 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00015 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 -0.00010 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00045 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00469 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00404 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 -0.00020 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00075 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00018 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 -0.00084 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00091 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 -0.00040 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 -0.00126 0.00000 0.00000 0.00000 5.47643 X8 63.90109 -0.00029 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00015 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00035 0.00000 0.00000 0.00000 6.43074 X9 63.55149 -0.00007 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 -0.00018 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 -0.00048 0.00000 0.00000 0.00000 6.75577 X10 65.75869 -0.00030 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00021 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00018 0.00000 0.00000 0.00000 7.70630 X11 65.56783 -0.00015 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00011 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00015 0.00000 0.00000 0.00000 7.85559 X12 67.41409 0.00024 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 -0.00060 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00066 0.00000 0.00000 0.00000 9.07635 R1 1.90028 -0.00036 0.00020 -0.00119 -0.00099 1.89929 R2 1.90813 -0.00119 -0.00030 -0.00109 -0.00139 1.90674 R3 1.91547 0.00066 -0.00081 0.00321 0.00240 1.91787 R4 2.05404 -0.00111 -0.00045 -0.00133 -0.00179 2.05226 R5 2.33488 0.00261 0.00197 0.00470 0.00663 2.34151 R6 2.05941 -0.00072 -0.00068 0.00001 -0.00066 2.05875 R7 2.04187 -0.00073 -0.00071 0.00029 -0.00041 2.04146 R8 2.03654 -0.00053 -0.00010 -0.00097 -0.00106 2.03548 R9 2.03266 -0.00022 0.00003 -0.00059 -0.00057 2.03209 R10 2.03092 -0.00024 -0.00004 -0.00041 -0.00046 2.03046 R11 2.03461 -0.00030 -0.00002 -0.00067 -0.00069 2.03392 R12 1.78773 0.00071 0.00001 0.00124 0.00125 1.78898 A1 1.98283 0.00017 -0.00032 -0.00138 -0.00170 1.98113 A2 1.92841 -0.00028 -0.00055 0.00086 0.00031 1.92872 A3 1.85880 -0.00140 0.00146 -0.00818 -0.00671 1.85208 A4 1.92837 -0.00051 0.00021 -0.00630 -0.00609 1.92228 A5 1.96021 0.00040 -0.00210 0.00555 0.00344 1.96365 A6 1.79524 0.00174 0.00146 0.01062 0.01209 1.80733 A7 1.84146 -0.00012 -0.00296 0.00410 0.00113 1.84259 A8 1.89046 -0.00081 -0.00138 0.00055 -0.00081 1.88966 A9 1.88781 0.00033 0.00441 -0.00471 -0.00030 1.88751 A10 1.91390 -0.00043 -0.00279 0.00597 0.00324 1.91715 A11 2.27462 0.00106 0.00260 -0.00566 -0.00298 2.27164 A12 1.89654 -0.00085 0.00016 -0.00107 -0.00092 1.89562 A13 1.86163 -0.00077 -0.00090 -0.00003 -0.00097 1.86066 A14 1.94139 -0.00192 -0.00182 -0.00492 -0.00674 1.93464 A15 1.97210 -0.00151 -0.00070 -0.01004 -0.01076 1.96135 A16 1.81613 0.00242 0.00356 0.01769 0.02124 1.83737 A17 2.10870 -0.00034 0.00066 -0.00267 -0.00205 2.10664 A18 2.05358 0.00023 -0.00052 0.00385 0.00329 2.05686 A19 2.08711 -0.00002 0.00010 -0.00044 -0.00035 2.08676 A20 2.07862 0.00006 -0.00009 0.00045 0.00035 2.07898 A21 2.11324 -0.00018 -0.00001 -0.00118 -0.00119 2.11204 A22 2.07901 0.00023 0.00001 0.00124 0.00124 2.08025 A23 2.08975 0.00007 0.00010 0.00029 0.00039 2.09014 A24 2.10557 -0.00014 -0.00009 -0.00029 -0.00039 2.10518 A25 1.92102 -0.00015 0.00009 -0.00094 -0.00085 1.92017 D1 -2.97706 0.00097 -0.01274 0.06553 0.05279 -2.92428 D2 1.11774 -0.00040 -0.01274 0.06553 0.05279 1.17053 D3 -0.91049 0.00008 -0.01630 0.06884 0.05253 -0.85796 D4 1.12749 0.00174 -0.01236 0.07427 0.06191 1.18940 D5 -1.06089 0.00037 -0.01236 0.07427 0.06191 -0.99898 D6 -3.08912 0.00085 -0.01591 0.07758 0.06166 -3.02746 D7 -0.80996 0.00057 -0.01456 0.06573 0.05118 -0.75878 D8 -2.99834 -0.00080 -0.01456 0.06573 0.05118 -2.94716 D9 1.25661 -0.00032 -0.01811 0.06904 0.05092 1.30754 D10 0.21674 0.00101 0.01294 0.01275 0.02569 0.24243 D11 2.38579 0.00050 0.01294 0.01275 0.02569 2.41148 D12 1.34257 0.00042 0.00454 -0.00544 -0.00088 1.34170 D13 -1.82132 0.00149 0.01748 0.00731 0.02481 -1.79651 D14 1.25576 -0.00049 -0.00221 -0.00710 -0.00930 1.24646 D15 -3.07901 0.00154 0.00152 0.01273 0.01426 -3.06475 D16 -0.95113 -0.00100 -0.00221 -0.00710 -0.00930 -0.96044 D17 0.99728 0.00102 0.00152 0.01273 0.01426 1.01154 D18 1.09397 -0.00003 -0.00113 0.00231 0.00118 1.09515 D19 -3.02879 -0.00131 -0.00334 -0.00479 -0.00812 -3.03691 D20 -1.08037 0.00071 0.00040 0.01505 0.01544 -1.06493 D21 -0.85598 0.00015 0.00113 0.00505 0.00616 -0.84982 D22 2.35953 0.00055 0.00113 0.00505 0.00616 2.36570 D23 -2.89123 -0.00064 -0.00170 -0.00752 -0.00920 -2.90043 D24 0.32428 -0.00024 -0.00170 -0.00752 -0.00920 0.31509 D25 0.18522 -0.00026 -0.00150 -0.01301 -0.01449 0.17073 D26 -3.02791 -0.00063 -0.00150 -0.01301 -0.01449 -3.04240 D27 -0.07156 -0.00036 -0.00037 -0.00042 -0.00079 -0.07235 D28 -3.14147 0.00005 -0.00037 -0.00042 -0.00079 3.14093 D29 -3.11829 -0.00006 0.00032 -0.00374 -0.00342 -3.12171 D30 3.03979 0.00101 0.00152 0.01222 0.01377 3.05356 D31 -0.08424 0.00050 0.00184 0.00848 0.01034 -0.07390 D32 3.14073 0.00045 0.00046 0.00001 0.00046 3.14119 D33 3.13943 0.00010 0.00037 0.00042 0.00078 3.14021 D34 -0.01009 -0.00017 0.00082 0.00042 0.00124 -0.00885 D35 3.11640 0.00020 -0.00032 0.00364 0.00334 3.11974 D36 -0.04131 0.00012 -0.00032 0.00364 0.00334 -0.03798 D37 -3.13189 0.00000 -0.00046 -0.00001 -0.00046 -3.13236 D38 0.02582 0.00007 -0.00046 -0.00001 -0.00046 0.02536 D39 -3.12091 -0.00031 0.00608 -0.02938 -0.02330 3.13897 D40 0.00461 -0.00039 0.00608 -0.02938 -0.02330 -0.01869 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.098564 0.001800 NO RMS Displacement 0.017946 0.001200 NO Predicted change in Energy=-2.797745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.711829 2.684064 2.225523 14 1 0 31.766021 1.319859 2.185364 15 1 0 31.797631 5.073893 2.527232 16 1 0 33.902892 1.458830 3.345010 17 1 0 33.556712 6.343250 3.664250 18 1 0 35.623412 2.739877 4.537066 19 1 0 36.333680 4.763419 5.150096 20 1 0 32.915135 2.138821 0.217579 21 1 0 32.817574 4.423329 0.506195 22 1 0 31.167722 4.435801 0.440241 23 1 0 31.954635 4.016487 -0.876175 24 8 0 30.502733 2.469857 -1.284972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.769751 2.147376 2.715041 3.016731 1.089442 14 H 3.352300 2.114687 2.703537 2.576623 1.080293 15 H 2.645241 3.265229 4.453344 5.255711 2.749571 16 H 4.490612 3.647428 4.764848 4.795999 2.726698 17 H 4.530641 5.221926 6.625170 7.417614 4.677736 18 H 5.827167 5.492068 6.858653 7.116039 4.672197 19 H 6.672399 6.793830 8.282061 8.770523 6.076753 20 H 2.039359 1.086008 2.131707 2.822237 2.138863 21 H 1.005060 2.075792 3.377933 4.454407 2.745039 22 H 1.009001 2.044111 2.778321 3.884353 2.629694 23 H 1.014891 1.995220 2.537476 3.784217 3.300371 24 O 2.549992 2.268178 1.239072 2.264922 3.489754 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.158428 2.775439 3.322675 4.129136 4.522784 14 H 2.170341 3.420577 2.672635 4.587880 4.064925 15 H 2.148482 1.077131 3.363514 2.120339 3.835600 16 H 2.133945 3.356391 1.075338 3.832821 2.137361 17 H 3.397877 2.151819 3.831901 1.074474 3.353073 18 H 3.395013 3.837855 2.144977 3.365428 1.076303 19 H 4.585499 4.315478 3.793247 3.170572 2.404166 20 H 2.783070 3.610422 3.333002 4.649615 4.438031 21 H 2.619448 2.400092 3.602058 3.286784 4.247651 22 H 3.107445 2.876838 4.407029 4.073546 5.272963 23 H 3.854635 3.875409 4.897439 4.919722 5.762544 24 O 4.707083 5.142841 5.740357 6.424014 6.915838 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.834425 6.193364 0.000000 14 H 4.836189 6.192107 1.724525 0.000000 15 H 3.356455 4.503326 2.642211 3.769701 0.000000 16 H 3.361831 4.514468 3.596850 2.435223 4.262577 17 H 2.121867 2.602340 4.853137 5.534269 2.449172 18 H 2.132801 2.621139 5.428627 4.735654 4.911584 19 H 1.919552 0.946689 6.669487 6.442923 5.248957 20 H 4.986504 6.239377 3.030460 2.421433 3.898456 21 H 4.111021 5.241648 3.227274 3.681970 2.355443 22 H 5.128854 6.338019 2.542372 3.621120 2.271448 23 H 5.763790 6.917873 3.597284 4.084164 3.567343 24 O 7.200206 8.490192 3.523235 3.868026 4.794858 16 17 18 19 20 16 H 0.000000 17 H 4.907068 0.000000 18 H 2.454031 4.244685 0.000000 19 H 4.481894 3.523515 2.230472 0.000000 20 H 3.349459 5.474338 5.133614 6.550167 0.000000 21 H 4.245591 3.769049 5.191788 5.834765 2.304733 22 H 4.978071 4.442957 6.285961 6.998370 2.894676 23 H 5.306196 5.347516 6.662794 7.486647 2.375813 24 O 5.832666 6.987472 7.758247 8.981674 2.861281 21 22 23 24 21 H 0.000000 22 H 1.651217 0.000000 23 H 1.679622 1.589971 0.000000 24 O 3.518923 2.698798 2.160371 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.458570 -1.451909 -0.443613 2 6 0 1.827628 -0.041378 -0.388788 3 6 0 3.314352 0.187277 -0.136545 4 8 0 3.728816 1.329904 0.189328 5 6 0 0.960824 0.675570 0.655936 6 6 0 -0.521304 0.431690 0.454428 7 6 0 -1.091486 -0.795731 0.765408 8 6 0 -1.334145 1.394645 -0.126196 9 6 0 -2.432541 -1.055594 0.501642 10 6 0 -2.679364 1.139298 -0.401199 11 6 0 -3.216231 -0.084334 -0.085556 12 8 0 -4.536424 -0.349273 -0.373509 13 1 0 1.275230 0.354170 1.648273 14 1 0 1.216174 1.723871 0.602130 15 1 0 -0.529455 -1.543824 1.298973 16 1 0 -0.921803 2.355337 -0.377981 17 1 0 -2.874662 -2.000132 0.760239 18 1 0 -3.287134 1.904808 -0.851796 19 1 0 -4.940518 0.409991 -0.769042 20 1 0 1.582162 0.362428 -1.366592 21 1 0 0.533125 -1.610560 -0.802118 22 1 0 1.556837 -1.878596 0.465433 23 1 0 2.174203 -1.908958 -0.999471 24 8 0 3.937540 -0.869859 -0.308010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4240927 0.3533754 0.3240623 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.8567878971 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000227 0.000176 -0.000085 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.208661968 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 0.001144038 0.001294255 -0.000115339 14 1 0.001372547 0.000800243 -0.000376805 15 1 0.000625834 0.000217247 -0.000225346 16 1 -0.000008095 -0.000041747 0.000095595 17 1 -0.000092712 -0.000061754 0.000114969 18 1 0.000072787 0.000065126 -0.000117909 19 1 -0.000184570 0.000003660 0.000249782 20 1 -0.000638217 0.000897628 -0.001137316 21 1 -0.000054164 0.000335048 -0.000086496 22 1 0.001719538 0.000076065 0.001019243 23 1 0.000262644 -0.001326204 -0.000860544 24 8 0.001839550 0.000077177 0.002674291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674291 RMS 0.000601507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347320 RMS 0.000779512 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.75D-04 DEPred=-2.80D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.2000D+00 5.4907D-01 Trust test= 1.34D+00 RLast= 1.83D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 1 0 Eigenvalues --- 0.00211 0.01767 0.01912 0.02193 0.02277 Eigenvalues --- 0.02308 0.02382 0.03865 0.04740 0.05500 Eigenvalues --- 0.05799 0.06390 0.08302 0.09306 0.09772 Eigenvalues --- 0.15779 0.15984 0.15996 0.16000 0.16000 Eigenvalues --- 0.16004 0.16127 0.16621 0.35631 0.37165 Eigenvalues --- 0.37224 0.37230 0.37230 0.37234 0.37319 Eigenvalues --- 0.39552 0.47249 0.47741 0.48115 0.55594 Eigenvalues --- 0.833561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.70926236D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62961 -0.62961 Iteration 1 RMS(Cart)= 0.03921014 RMS(Int)= 0.00243751 Iteration 2 RMS(Cart)= 0.00249824 RMS(Int)= 0.00002646 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00002577 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 0.00128 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 -0.00096 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.00024 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00022 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 0.00008 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00088 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00128 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00130 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.00308 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00031 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 -0.00003 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00040 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00285 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00182 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 -0.00009 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00032 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 -0.00005 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 -0.00055 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00066 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00034 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 -0.00022 0.00000 0.00000 0.00000 5.47643 X8 63.90109 -0.00001 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 -0.00006 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00014 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00008 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 -0.00015 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 -0.00002 0.00000 0.00000 0.00000 6.75577 X10 65.75869 -0.00001 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00007 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00004 0.00000 0.00000 0.00000 7.70630 X11 65.56783 -0.00009 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 -0.00002 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00008 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00021 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00000 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00030 0.00000 0.00000 0.00000 9.07635 R1 1.89929 0.00008 -0.00062 -0.00032 -0.00094 1.89834 R2 1.90674 -0.00108 -0.00088 -0.00228 -0.00316 1.90358 R3 1.91787 0.00077 0.00151 0.00527 0.00678 1.92465 R4 2.05226 -0.00064 -0.00112 -0.00051 -0.00164 2.05062 R5 2.34151 -0.00259 0.00417 -0.00416 0.00007 2.34158 R6 2.05875 -0.00073 -0.00042 -0.00041 -0.00083 2.05792 R7 2.04146 -0.00081 -0.00026 -0.00077 -0.00102 2.04044 R8 2.03548 -0.00032 -0.00067 -0.00077 -0.00142 2.03407 R9 2.03209 0.00004 -0.00036 0.00020 -0.00016 2.03193 R10 2.03046 -0.00005 -0.00029 0.00007 -0.00022 2.03024 R11 2.03392 -0.00003 -0.00043 0.00014 -0.00029 2.03363 R12 1.78898 -0.00004 0.00079 -0.00028 0.00051 1.78949 A1 1.98113 0.00048 -0.00107 0.00538 0.00429 1.98542 A2 1.92872 0.00058 0.00019 0.00939 0.00961 1.93833 A3 1.85208 -0.00183 -0.00423 -0.02210 -0.02630 1.82578 A4 1.92228 -0.00075 -0.00384 -0.00768 -0.01154 1.91074 A5 1.96365 0.00051 0.00216 0.00945 0.01159 1.97524 A6 1.80733 0.00106 0.00761 0.00552 0.01322 1.82055 A7 1.84259 -0.00083 0.00071 -0.00329 -0.00256 1.84003 A8 1.88966 -0.00060 -0.00051 -0.00060 -0.00110 1.88856 A9 1.88751 0.00111 -0.00019 0.00393 0.00373 1.89124 A10 1.91715 -0.00335 0.00204 -0.00459 -0.00267 1.91447 A11 2.27164 0.00121 -0.00188 0.00460 0.00255 2.27419 A12 1.89562 -0.00047 -0.00058 0.00051 -0.00009 1.89553 A13 1.86066 -0.00048 -0.00061 0.00120 0.00056 1.86122 A14 1.93464 -0.00115 -0.00424 -0.00066 -0.00491 1.92974 A15 1.96135 -0.00054 -0.00677 0.00159 -0.00518 1.95616 A16 1.83737 0.00105 0.01337 -0.00277 0.01058 1.84795 A17 2.10664 0.00030 -0.00129 0.00252 0.00118 2.10782 A18 2.05686 -0.00039 0.00207 -0.00250 -0.00047 2.05640 A19 2.08676 0.00005 -0.00022 0.00021 -0.00001 2.08675 A20 2.07898 -0.00004 0.00022 -0.00021 0.00002 2.07899 A21 2.11204 -0.00007 -0.00075 0.00031 -0.00044 2.11160 A22 2.08025 -0.00003 0.00078 -0.00033 0.00044 2.08069 A23 2.09014 0.00003 0.00025 -0.00006 0.00018 2.09032 A24 2.10518 -0.00006 -0.00024 0.00007 -0.00017 2.10501 A25 1.92017 0.00000 -0.00053 0.00015 -0.00039 1.91978 D1 -2.92428 0.00069 0.03324 0.09478 0.12801 -2.79627 D2 1.17053 0.00036 0.03324 0.09478 0.12801 1.29854 D3 -0.85796 -0.00014 0.03307 0.09194 0.12502 -0.73293 D4 1.18940 0.00088 0.03898 0.09358 0.13252 1.32193 D5 -0.99898 0.00055 0.03898 0.09358 0.13252 -0.86645 D6 -3.02746 0.00004 0.03882 0.09074 0.12954 -2.89792 D7 -0.75878 0.00032 0.03222 0.09428 0.12653 -0.63226 D8 -2.94716 -0.00001 0.03222 0.09428 0.12653 -2.82064 D9 1.30754 -0.00051 0.03206 0.09144 0.12354 1.43108 D10 0.24243 -0.00044 0.01617 -0.00432 0.01186 0.25429 D11 2.41148 -0.00060 0.01617 -0.00432 0.01186 2.42334 D12 1.34170 0.00005 -0.00055 0.00446 0.00389 1.34558 D13 -1.79651 0.00052 0.01562 0.00014 0.01575 -1.78076 D14 1.24646 0.00009 -0.00586 -0.00047 -0.00633 1.24013 D15 -3.06475 0.00085 0.00898 -0.00285 0.00613 -3.05862 D16 -0.96044 -0.00056 -0.00586 -0.00048 -0.00633 -0.96677 D17 1.01154 0.00020 0.00898 -0.00285 0.00613 1.01767 D18 1.09515 0.00008 0.00074 -0.00176 -0.00102 1.09413 D19 -3.03691 -0.00066 -0.00512 -0.00224 -0.00735 -3.04426 D20 -1.06493 0.00009 0.00972 -0.00461 0.00511 -1.05982 D21 -0.84982 -0.00002 0.00388 -0.00018 0.00369 -0.84613 D22 2.36570 0.00017 0.00388 -0.00018 0.00369 2.36939 D23 -2.90043 -0.00023 -0.00579 0.00273 -0.00304 -2.90347 D24 0.31509 -0.00004 -0.00579 0.00273 -0.00304 0.31205 D25 0.17073 0.00001 -0.00912 -0.00013 -0.00925 0.16148 D26 -3.04240 -0.00017 -0.00912 -0.00013 -0.00925 -3.05165 D27 -0.07235 -0.00019 -0.00050 0.00017 -0.00032 -0.07267 D28 3.14093 -0.00002 -0.00050 0.00017 -0.00032 3.14061 D29 -3.12171 -0.00001 -0.00215 0.00211 -0.00005 -3.12176 D30 3.05356 0.00045 0.00867 0.00039 0.00908 3.06263 D31 -0.07390 0.00031 0.00651 0.00250 0.00902 -0.06488 D32 3.14119 0.00029 0.00029 0.00202 0.00230 -3.13970 D33 3.14021 0.00004 0.00049 -0.00017 0.00032 3.14053 D34 -0.00885 -0.00009 0.00078 0.00185 0.00263 -0.00622 D35 3.11974 0.00002 0.00210 -0.00206 0.00004 3.11978 D36 -0.03798 0.00002 0.00210 -0.00206 0.00004 -0.03793 D37 -3.13236 -0.00003 -0.00029 -0.00204 -0.00233 -3.13468 D38 0.02536 -0.00002 -0.00029 -0.00204 -0.00233 0.02303 D39 3.13897 -0.00026 -0.01467 -0.04264 -0.05731 3.08167 D40 -0.01869 -0.00026 -0.01467 -0.04264 -0.05731 -0.07600 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.236733 0.001800 NO RMS Displacement 0.039205 0.001200 NO Predicted change in Energy=-2.372739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.714301 2.690083 2.226280 14 1 0 31.772170 1.320911 2.186760 15 1 0 31.802543 5.075377 2.520221 16 1 0 33.902713 1.458887 3.345263 17 1 0 33.556342 6.343131 3.663955 18 1 0 35.624491 2.740299 4.535235 19 1 0 36.306834 4.760582 5.193344 20 1 0 32.914170 2.141031 0.214056 21 1 0 32.868637 4.400472 0.402486 22 1 0 31.233166 4.465518 0.542760 23 1 0 31.829362 3.999041 -0.866535 24 8 0 30.514741 2.466780 -1.291949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.766396 2.146988 2.717604 3.021535 1.089003 14 H 3.351892 2.114719 2.706664 2.581003 1.079755 15 H 2.639149 3.261757 4.450959 5.254815 2.749768 16 H 4.490686 3.647514 4.764926 4.796058 2.726663 17 H 4.530222 5.221544 6.624761 7.417227 4.677384 18 H 5.826366 5.491452 6.858159 7.115775 4.672129 19 H 6.687319 6.805517 8.292142 8.776857 6.078066 20 H 2.036814 1.085141 2.130260 2.822377 2.140987 21 H 1.004561 2.078185 3.365644 4.451430 2.805849 22 H 1.007329 2.049321 2.843788 3.936620 2.581428 23 H 1.018478 1.978821 2.469531 3.721082 3.277167 24 O 2.548645 2.266112 1.239112 2.266299 3.492012 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.154583 2.769489 3.320384 4.123365 4.519483 14 H 2.166308 3.417694 2.666810 4.584056 4.059188 15 H 2.148563 1.076381 3.363527 2.119435 3.835305 16 H 2.133866 3.356305 1.075253 3.832736 2.137301 17 H 3.397602 2.151460 3.831788 1.074357 3.353137 18 H 3.394943 3.837710 2.144962 3.365228 1.076150 19 H 4.585899 4.315345 3.794011 3.170032 2.405065 20 H 2.785468 3.611499 3.336372 4.650819 4.440949 21 H 2.702164 2.508413 3.660750 3.377768 4.306003 22 H 3.009720 2.754327 4.312417 3.948994 5.164194 23 H 3.869057 3.893200 4.932820 4.959597 5.814925 24 O 4.707910 5.144741 5.739175 6.424806 6.914154 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.829673 6.188482 0.000000 14 H 4.831177 6.186953 1.730688 0.000000 15 H 3.355826 4.502559 2.638238 3.769368 0.000000 16 H 3.361758 4.514407 3.596378 2.429070 4.262675 17 H 2.122038 2.602725 4.846531 5.530648 2.447680 18 H 2.132572 2.620885 5.426211 4.729734 4.911228 19 H 1.919506 0.946960 6.660845 6.436929 5.247219 20 H 4.988532 6.241258 3.031489 2.422462 3.894161 21 H 4.181962 5.303819 3.300427 3.724188 2.465127 22 H 5.008560 6.216724 2.501126 3.589125 2.146269 23 H 5.817953 6.981538 3.538678 4.061806 3.553778 24 O 7.199418 8.488935 3.530952 3.872410 4.795399 16 17 18 19 20 16 H 0.000000 17 H 4.906870 0.000000 18 H 2.454093 4.244616 0.000000 19 H 4.482899 3.522598 2.231645 0.000000 20 H 3.353654 5.474653 5.135908 6.570047 0.000000 21 H 4.287443 3.857984 5.237416 5.907892 2.267742 22 H 4.901054 4.320235 6.180613 6.888911 2.887397 23 H 5.337641 5.385402 6.720608 7.572967 2.407631 24 O 5.830775 6.988449 7.755027 8.992713 2.851565 21 22 23 24 21 H 0.000000 22 H 1.642764 0.000000 23 H 1.688685 1.599739 0.000000 24 O 3.485843 2.806643 2.063257 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459240 -1.452592 -0.440205 2 6 0 1.828232 -0.042009 -0.386303 3 6 0 3.314716 0.186890 -0.132873 4 8 0 3.728863 1.329815 0.192361 5 6 0 0.960442 0.675869 0.656962 6 6 0 -0.521494 0.431791 0.454285 7 6 0 -1.091954 -0.795356 0.765834 8 6 0 -1.333801 1.394214 -0.127966 9 6 0 -2.432759 -1.055472 0.501045 10 6 0 -2.678759 1.138604 -0.404000 11 6 0 -3.215908 -0.084749 -0.087760 12 8 0 -4.535829 -0.349962 -0.376712 13 1 0 1.269534 0.350546 1.649210 14 1 0 1.210780 1.724578 0.598560 15 1 0 -0.529024 -1.546404 1.292743 16 1 0 -0.921326 2.354707 -0.379929 17 1 0 -2.874639 -1.999841 0.760180 18 1 0 -3.285644 1.902745 -0.857741 19 1 0 -4.952709 0.424920 -0.726714 20 1 0 1.585840 0.357379 -1.365725 21 1 0 0.585344 -1.624828 -0.904729 22 1 0 1.434260 -1.855705 0.482610 23 1 0 2.250089 -1.907902 -0.892477 24 8 0 3.937032 -0.868695 -0.316886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4245540 0.3533656 0.3240774 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9146342360 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000260 -0.000010 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.208924899 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 0.000600472 0.000356471 -0.000260424 14 1 0.000261472 0.000493014 -0.000127698 15 1 0.000238698 0.000533980 0.000412004 16 1 0.000028672 -0.000124958 0.000064344 17 1 -0.000026801 0.000037570 0.000134848 18 1 0.000144090 -0.000007410 -0.000046072 19 1 -0.000249850 0.000231462 -0.000070010 20 1 -0.000529810 0.000052865 -0.001146558 21 1 0.000176329 0.000359646 -0.000336766 22 1 0.000962883 0.000015921 -0.000081138 23 1 0.000564848 -0.000844965 -0.001488102 24 8 0.000402324 0.000165155 0.001592457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592457 RMS 0.000379295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169446 RMS 0.000513857 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.63D-04 DEPred=-2.37D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.2000D+00 1.1881D+00 Trust test= 1.11D+00 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00231 0.01778 0.01905 0.02192 0.02273 Eigenvalues --- 0.02306 0.02424 0.03806 0.04476 0.05300 Eigenvalues --- 0.05901 0.06501 0.08498 0.09302 0.09750 Eigenvalues --- 0.15447 0.15978 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16064 0.16969 0.35538 0.37117 Eigenvalues --- 0.37225 0.37230 0.37230 0.37238 0.37309 Eigenvalues --- 0.38833 0.47189 0.47760 0.47980 0.55663 Eigenvalues --- 0.833411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.92682698D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10304 -0.14147 0.03843 Iteration 1 RMS(Cart)= 0.00444243 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 0.00120 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 -0.00051 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.00217 0.00000 0.00000 0.00000 0.25700 X2 60.35596 -0.00001 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.00017 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00097 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00016 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00069 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.00171 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00021 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00005 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00006 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00103 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00070 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 -0.00018 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00001 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 -0.00017 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 -0.00027 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00039 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00076 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00042 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00005 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 -0.00015 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00007 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00011 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 -0.00013 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00021 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00014 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00002 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 -0.00005 0.00000 0.00000 0.00000 7.70630 X11 65.56783 -0.00003 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 -0.00007 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 -0.00001 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00027 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00025 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 -0.00006 0.00000 0.00000 0.00000 9.07635 R1 1.89834 0.00022 -0.00006 0.00025 0.00019 1.89853 R2 1.90358 -0.00076 -0.00027 -0.00153 -0.00180 1.90178 R3 1.92465 0.00134 0.00061 0.00261 0.00322 1.92786 R4 2.05062 -0.00023 -0.00010 -0.00060 -0.00069 2.04993 R5 2.34158 -0.00127 -0.00025 0.00003 -0.00022 2.34136 R6 2.05792 -0.00052 -0.00006 -0.00146 -0.00151 2.05641 R7 2.04044 -0.00050 -0.00009 -0.00119 -0.00128 2.03916 R8 2.03407 -0.00007 -0.00011 -0.00027 -0.00038 2.03368 R9 2.03193 0.00012 0.00001 0.00018 0.00019 2.03212 R10 2.03024 0.00005 -0.00001 0.00005 0.00004 2.03028 R11 2.03363 0.00009 0.00000 0.00010 0.00010 2.03373 R12 1.78949 -0.00034 0.00000 -0.00032 -0.00031 1.78918 A1 1.98542 0.00046 0.00051 0.00069 0.00118 1.98660 A2 1.93833 0.00069 0.00098 0.00525 0.00623 1.94456 A3 1.82578 -0.00130 -0.00245 -0.00725 -0.00971 1.81607 A4 1.91074 -0.00045 -0.00095 -0.00024 -0.00121 1.90953 A5 1.97524 -0.00001 0.00106 -0.00499 -0.00395 1.97129 A6 1.82055 0.00063 0.00090 0.00698 0.00790 1.82845 A7 1.84003 -0.00068 -0.00031 -0.00014 -0.00046 1.83957 A8 1.88856 -0.00034 -0.00008 -0.00545 -0.00553 1.88303 A9 1.89124 0.00080 0.00040 0.00583 0.00623 1.89747 A10 1.91447 -0.00148 -0.00040 -0.00016 -0.00056 1.91391 A11 2.27419 0.00043 0.00038 0.00022 0.00061 2.27480 A12 1.89553 -0.00025 0.00003 -0.00322 -0.00320 1.89233 A13 1.86122 -0.00028 0.00009 0.00105 0.00115 1.86237 A14 1.92974 -0.00050 -0.00025 -0.00304 -0.00329 1.92644 A15 1.95616 -0.00006 -0.00012 -0.00181 -0.00193 1.95423 A16 1.84795 0.00034 0.00027 0.00755 0.00782 1.85578 A17 2.10782 0.00066 0.00020 0.00342 0.00362 2.11144 A18 2.05640 -0.00071 -0.00017 -0.00366 -0.00384 2.05256 A19 2.08675 0.00005 0.00001 0.00021 0.00022 2.08697 A20 2.07899 -0.00006 -0.00001 -0.00021 -0.00022 2.07877 A21 2.11160 -0.00005 0.00000 0.00002 0.00002 2.11162 A22 2.08069 -0.00015 0.00000 -0.00006 -0.00006 2.08063 A23 2.09032 0.00003 0.00000 0.00028 0.00029 2.09061 A24 2.10501 -0.00003 0.00000 -0.00028 -0.00028 2.10473 A25 1.91978 0.00005 -0.00001 0.00012 0.00011 1.91990 D1 -2.79627 0.00055 0.01116 0.00305 0.01421 -2.78206 D2 1.29854 0.00047 0.01116 0.00305 0.01421 1.31275 D3 -0.73293 -0.00019 0.01086 -0.00367 0.00719 -0.72575 D4 1.32193 0.00025 0.01128 -0.00130 0.00996 1.33189 D5 -0.86645 0.00017 0.01128 -0.00130 0.00996 -0.85650 D6 -2.89792 -0.00049 0.01098 -0.00803 0.00293 -2.89499 D7 -0.63226 -0.00010 0.01107 -0.00789 0.00319 -0.62906 D8 -2.82064 -0.00018 0.01107 -0.00789 0.00319 -2.81745 D9 1.43108 -0.00083 0.01077 -0.01462 -0.00383 1.42725 D10 0.25429 -0.00090 0.00024 -0.00363 -0.00339 0.25090 D11 2.42334 -0.00062 0.00024 -0.00363 -0.00339 2.41995 D12 1.34558 -0.00029 0.00043 0.00371 0.00414 1.34972 D13 -1.78076 0.00004 0.00067 0.00008 0.00075 -1.78001 D14 1.24013 0.00018 -0.00029 -0.00618 -0.00647 1.23365 D15 -3.05862 0.00031 0.00008 0.00155 0.00163 -3.05699 D16 -0.96677 -0.00012 -0.00029 -0.00618 -0.00647 -0.97324 D17 1.01767 0.00001 0.00008 0.00155 0.00163 1.01930 D18 1.09413 0.00023 -0.00015 0.00299 0.00284 1.09697 D19 -3.04426 -0.00010 -0.00044 -0.00319 -0.00363 -3.04789 D20 -1.05982 0.00003 -0.00007 0.00454 0.00447 -1.05535 D21 -0.84613 0.00019 0.00014 0.00636 0.00650 -0.83963 D22 2.36939 0.00021 0.00014 0.00636 0.00650 2.37589 D23 -2.90347 0.00012 0.00004 0.00005 0.00009 -2.90338 D24 0.31205 0.00015 0.00004 0.00005 0.00009 0.31214 D25 0.16148 0.00022 -0.00040 0.00354 0.00315 0.16463 D26 -3.05165 0.00021 -0.00040 0.00354 0.00315 -3.04851 D27 -0.07267 -0.00007 0.00000 -0.00051 -0.00051 -0.07318 D28 3.14061 -0.00007 0.00000 -0.00051 -0.00051 3.14010 D29 -3.12176 0.00000 0.00013 0.00277 0.00290 -3.11886 D30 3.06263 0.00002 0.00041 -0.00310 -0.00269 3.05994 D31 -0.06488 0.00008 0.00053 -0.00032 0.00021 -0.06466 D32 -3.13970 0.00020 0.00022 0.00181 0.00203 -3.13767 D33 3.14053 0.00000 0.00000 0.00051 0.00051 3.14104 D34 -0.00622 -0.00005 0.00022 0.00231 0.00254 -0.00369 D35 3.11978 -0.00008 -0.00012 -0.00272 -0.00285 3.11694 D36 -0.03793 -0.00006 -0.00012 -0.00272 -0.00285 -0.04078 D37 -3.13468 -0.00002 -0.00022 -0.00182 -0.00204 -3.13673 D38 0.02303 -0.00004 -0.00022 -0.00182 -0.00204 0.02099 D39 3.08167 -0.00007 -0.00501 -0.00273 -0.00774 3.07392 D40 -0.07600 -0.00005 -0.00501 -0.00273 -0.00774 -0.08374 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.022849 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-3.818089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.716629 2.696825 2.223719 14 1 0 31.773610 1.321917 2.188075 15 1 0 31.803006 5.078388 2.524013 16 1 0 33.902674 1.458757 3.345789 17 1 0 33.554990 6.342866 3.666243 18 1 0 35.625634 2.740703 4.533748 19 1 0 36.303047 4.760635 5.199101 20 1 0 32.911576 2.140139 0.207213 21 1 0 32.873352 4.398569 0.390395 22 1 0 31.241170 4.471917 0.547512 23 1 0 31.825072 3.989518 -0.867813 24 8 0 30.512358 2.468812 -1.289426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.760278 2.144036 2.717314 3.024421 1.088203 14 H 3.351804 2.115093 2.708187 2.583062 1.079079 15 H 2.643810 3.266460 4.455710 5.259275 2.753477 16 H 4.491117 3.647946 4.765316 4.796372 2.726939 17 H 4.531402 5.222333 6.625412 7.417595 4.677455 18 H 5.825869 5.491132 6.857950 7.115770 4.672300 19 H 6.689246 6.807104 8.293523 8.777785 6.078281 20 H 2.036205 1.084774 2.125903 2.819273 2.145307 21 H 1.004661 2.079021 3.364337 4.451282 2.813217 22 H 1.006376 2.052767 2.852272 3.944900 2.582437 23 H 1.020182 1.972932 2.459619 3.711269 3.273456 24 O 2.547436 2.265585 1.238996 2.266514 3.490529 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.151617 2.763967 3.319454 4.118334 4.517591 14 H 2.164440 3.416099 2.664651 4.582206 4.057022 15 H 2.150555 1.076180 3.364538 2.116870 3.834835 16 H 2.134083 3.356481 1.075351 3.832831 2.137246 17 H 3.397610 2.151491 3.831772 1.074378 3.353112 18 H 3.395105 3.837769 2.145182 3.365177 1.076204 19 H 4.585979 4.315214 3.794279 3.169772 2.405402 20 H 2.791985 3.616999 3.343717 4.656767 4.448228 21 H 2.712262 2.520948 3.668485 3.388563 4.313718 22 H 3.004948 2.745948 4.307359 3.939179 5.156921 23 H 3.869225 3.896695 4.932826 4.964757 5.816994 24 O 4.706545 5.142861 5.738461 6.423163 6.913440 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.826083 6.184791 0.000000 14 H 4.829081 6.184834 1.734605 0.000000 15 H 3.353987 4.500059 2.634811 3.771577 0.000000 16 H 3.361763 4.514365 3.597602 2.427332 4.264463 17 H 2.122020 2.602724 4.840535 5.528854 2.443981 18 H 2.132450 2.620614 5.425541 4.727920 4.910834 19 H 1.919454 0.946794 6.657347 6.434816 5.244753 20 H 4.995314 6.247896 3.032159 2.426575 3.902537 21 H 4.190868 5.311707 3.302796 3.729192 2.481959 22 H 4.999399 6.206845 2.497151 3.591301 2.142434 23 H 5.822200 6.986782 3.529485 4.056747 3.562388 24 O 7.198285 8.487884 3.526458 3.872872 4.797705 16 17 18 19 20 16 H 0.000000 17 H 4.906943 0.000000 18 H 2.454225 4.244492 0.000000 19 H 4.483185 3.522063 2.231974 0.000000 20 H 3.361133 5.481038 5.142538 6.579363 0.000000 21 H 4.293757 3.869896 5.243181 5.917563 2.266170 22 H 4.898274 4.310532 6.173387 6.880642 2.888468 23 H 5.336255 5.393377 6.721657 7.579863 2.399245 24 O 5.830924 6.987457 7.754281 8.993637 2.846788 21 22 23 24 21 H 0.000000 22 H 1.641366 0.000000 23 H 1.687987 1.605240 0.000000 24 O 3.481387 2.813883 2.052686 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459419 -1.452178 -0.441048 2 6 0 1.828327 -0.041592 -0.386634 3 6 0 3.314810 0.187302 -0.133188 4 8 0 3.728902 1.330129 0.192455 5 6 0 0.960543 0.675840 0.656944 6 6 0 -0.521388 0.431748 0.454245 7 6 0 -1.091758 -0.795551 0.765361 8 6 0 -1.333781 1.394340 -0.127605 9 6 0 -2.432559 -1.055649 0.500538 10 6 0 -2.678737 1.138753 -0.403670 11 6 0 -3.215796 -0.084752 -0.087864 12 8 0 -4.535714 -0.349937 -0.376853 13 1 0 1.267437 0.343353 1.646617 14 1 0 1.208640 1.724395 0.598705 15 1 0 -0.532877 -1.547929 1.294267 16 1 0 -0.921670 2.355274 -0.378901 17 1 0 -2.875059 -1.999184 0.761734 18 1 0 -3.285489 1.902230 -0.858828 19 1 0 -4.954453 0.426755 -0.720112 20 1 0 1.592546 0.355888 -1.368036 21 1 0 0.591916 -1.626696 -0.916787 22 1 0 1.423887 -1.858450 0.478992 23 1 0 2.257494 -1.899729 -0.892208 24 8 0 3.936028 -0.869354 -0.313961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246019 0.3533948 0.3240953 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9339933447 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 0.000043 0.000003 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -626.208966677 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.000045533 -0.000286925 0.000016860 14 1 -0.000376003 0.000083748 0.000004757 15 1 -0.000048954 0.000193929 0.000021084 16 1 0.000014906 -0.000053127 0.000008681 17 1 0.000024939 0.000031609 0.000024837 18 1 0.000047792 -0.000028874 0.000012233 19 1 -0.000114176 0.000107580 -0.000017180 20 1 -0.000014175 0.000104019 -0.000458594 21 1 0.000098632 0.000115305 0.000023276 22 1 0.000050208 0.000040924 -0.000231828 23 1 -0.000248335 0.000094986 -0.000236695 24 8 0.000475266 0.000016416 0.000935515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935515 RMS 0.000159773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001935 RMS 0.000201398 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.18D-05 DEPred=-3.82D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.9982D+00 1.1858D-01 Trust test= 1.09D+00 RLast= 3.95D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00215 0.01773 0.01889 0.02192 0.02275 Eigenvalues --- 0.02307 0.02432 0.03753 0.04818 0.05678 Eigenvalues --- 0.06193 0.06738 0.07732 0.09308 0.09728 Eigenvalues --- 0.15737 0.15976 0.15994 0.15999 0.16000 Eigenvalues --- 0.16004 0.16159 0.16453 0.34828 0.37072 Eigenvalues --- 0.37230 0.37230 0.37233 0.37248 0.37370 Eigenvalues --- 0.37552 0.46515 0.47766 0.47785 0.55557 Eigenvalues --- 0.807421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.56188911D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03590 0.08661 -0.30909 0.18658 Iteration 1 RMS(Cart)= 0.00207448 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000829 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00016 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00027 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 -0.00037 0.00000 0.00000 0.00000 0.25700 X2 60.35596 -0.00017 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.00008 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00040 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00045 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00033 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.00090 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 -0.00006 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 -0.00002 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 -0.00013 0.00000 0.00000 0.00000 0.05252 X5 59.95912 -0.00014 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 -0.00029 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00003 0.00000 0.00000 0.00000 3.74355 X6 61.86396 -0.00006 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 -0.00005 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00000 0.00000 0.00000 0.00000 5.29123 X7 61.71657 -0.00001 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00024 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00005 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00003 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 -0.00005 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00000 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00006 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00001 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00003 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00004 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 -0.00002 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00001 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00000 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 -0.00003 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00000 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00012 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00012 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 -0.00002 0.00000 0.00000 0.00000 9.07635 R1 1.89853 0.00014 0.00008 0.00015 0.00022 1.89876 R2 1.90178 -0.00011 -0.00019 -0.00017 -0.00036 1.90142 R3 1.92786 0.00028 0.00050 0.00066 0.00116 1.92903 R4 2.04993 0.00006 0.00011 0.00006 0.00017 2.05009 R5 2.34136 -0.00086 -0.00124 0.00044 -0.00082 2.34055 R6 2.05641 -0.00004 -0.00003 0.00000 -0.00004 2.05637 R7 2.03916 -0.00010 -0.00009 -0.00008 -0.00018 2.03899 R8 2.03368 0.00013 0.00001 0.00034 0.00034 2.03402 R9 2.03212 0.00005 0.00009 0.00003 0.00013 2.03224 R10 2.03028 0.00003 0.00006 0.00002 0.00008 2.03036 R11 2.03373 0.00006 0.00010 0.00004 0.00014 2.03387 R12 1.78918 -0.00015 -0.00018 -0.00007 -0.00025 1.78893 A1 1.98660 0.00006 0.00089 0.00004 0.00093 1.98752 A2 1.94456 0.00016 0.00134 -0.00004 0.00130 1.94586 A3 1.81607 0.00004 -0.00232 0.00129 -0.00102 1.81505 A4 1.90953 -0.00008 -0.00032 0.00016 -0.00017 1.90936 A5 1.97129 0.00000 0.00064 -0.00040 0.00024 1.97153 A6 1.82845 -0.00019 -0.00035 -0.00112 -0.00146 1.82699 A7 1.83957 -0.00022 -0.00054 -0.00106 -0.00161 1.83796 A8 1.88303 -0.00006 -0.00018 -0.00151 -0.00170 1.88133 A9 1.89747 0.00037 0.00074 0.00264 0.00339 1.90086 A10 1.91391 -0.00100 -0.00095 -0.00050 -0.00141 1.91250 A11 2.27480 0.00033 0.00089 0.00049 0.00144 2.27624 A12 1.89233 -0.00002 0.00005 -0.00055 -0.00050 1.89183 A13 1.86237 0.00006 0.00029 0.00050 0.00081 1.86317 A14 1.92644 0.00006 0.00054 0.00022 0.00077 1.92721 A15 1.95423 0.00014 0.00130 0.00034 0.00164 1.95587 A16 1.85578 -0.00020 -0.00239 -0.00057 -0.00295 1.85283 A17 2.11144 0.00019 0.00066 0.00049 0.00116 2.11261 A18 2.05256 -0.00013 -0.00081 -0.00038 -0.00118 2.05138 A19 2.08697 0.00001 0.00007 -0.00001 0.00007 2.08704 A20 2.07877 -0.00002 -0.00007 0.00001 -0.00006 2.07871 A21 2.11162 0.00001 0.00017 0.00006 0.00022 2.11185 A22 2.08063 -0.00006 -0.00018 -0.00005 -0.00022 2.08041 A23 2.09061 0.00000 -0.00004 0.00003 -0.00001 2.09060 A24 2.10473 0.00001 0.00004 -0.00003 0.00001 2.10474 A25 1.91990 0.00004 0.00011 0.00006 0.00017 1.92007 D1 -2.78206 -0.00001 0.00634 -0.00040 0.00595 -2.77611 D2 1.31275 0.00019 0.00634 -0.00040 0.00595 1.31870 D3 -0.72575 -0.00013 0.00577 -0.00292 0.00286 -0.72289 D4 1.33189 -0.00008 0.00504 -0.00062 0.00442 1.33630 D5 -0.85650 0.00012 0.00504 -0.00062 0.00442 -0.85208 D6 -2.89499 -0.00020 0.00447 -0.00313 0.00133 -2.89366 D7 -0.62906 0.00005 0.00607 0.00001 0.00609 -0.62298 D8 -2.81745 0.00025 0.00607 0.00001 0.00609 -2.81136 D9 1.42725 -0.00007 0.00550 -0.00250 0.00300 1.43024 D10 0.25090 -0.00020 -0.00346 0.00113 -0.00233 0.24857 D11 2.41995 -0.00025 -0.00346 0.00113 -0.00233 2.41762 D12 1.34972 0.00007 0.00079 0.00228 0.00308 1.35280 D13 -1.78001 0.00002 -0.00267 0.00342 0.00075 -1.77926 D14 1.23365 0.00012 0.00073 -0.00011 0.00062 1.23427 D15 -3.05699 -0.00009 -0.00185 -0.00078 -0.00263 -3.05962 D16 -0.97324 0.00007 0.00073 -0.00011 0.00062 -0.97262 D17 1.01930 -0.00014 -0.00185 -0.00078 -0.00263 1.01667 D18 1.09697 0.00004 -0.00024 0.00018 -0.00006 1.09691 D19 -3.04789 0.00007 0.00049 0.00007 0.00055 -3.04734 D20 -1.05535 -0.00014 -0.00209 -0.00060 -0.00270 -1.05805 D21 -0.83963 -0.00006 -0.00046 0.00055 0.00009 -0.83953 D22 2.37589 -0.00007 -0.00046 0.00055 0.00009 2.37598 D23 -2.90338 0.00006 0.00135 0.00090 0.00224 -2.90114 D24 0.31214 0.00005 0.00135 0.00090 0.00224 0.31438 D25 0.16463 0.00000 0.00168 -0.00145 0.00023 0.16486 D26 -3.04851 0.00001 0.00168 -0.00145 0.00023 -3.04828 D27 -0.07318 0.00002 0.00009 -0.00016 -0.00007 -0.07325 D28 3.14010 0.00000 0.00009 -0.00016 -0.00007 3.14003 D29 -3.11886 0.00001 0.00074 -0.00069 0.00004 -3.11882 D30 3.05994 -0.00002 -0.00155 0.00145 -0.00011 3.05984 D31 -0.06466 0.00000 -0.00082 0.00075 -0.00007 -0.06473 D32 -3.13767 -0.00001 0.00027 0.00000 0.00027 -3.13740 D33 3.14104 0.00001 -0.00009 0.00016 0.00007 3.14111 D34 -0.00369 0.00001 0.00018 0.00016 0.00034 -0.00335 D35 3.11694 0.00000 -0.00072 0.00068 -0.00004 3.11690 D36 -0.04078 0.00001 -0.00072 0.00068 -0.00004 -0.04082 D37 -3.13673 -0.00001 -0.00027 0.00000 -0.00027 -3.13700 D38 0.02099 -0.00002 -0.00027 0.00000 -0.00027 0.02072 D39 3.07392 -0.00004 -0.00295 -0.00126 -0.00421 3.06972 D40 -0.08374 -0.00003 -0.00295 -0.00126 -0.00421 -0.08795 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.011541 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-5.679915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.716349 2.696336 2.223097 14 1 0 31.770788 1.321981 2.188510 15 1 0 31.803285 5.079540 2.524506 16 1 0 33.902704 1.458689 3.345879 17 1 0 33.555172 6.342907 3.666403 18 1 0 35.625818 2.740681 4.533563 19 1 0 36.301006 4.760792 5.202242 20 1 0 32.911092 2.141042 0.203683 21 1 0 32.875194 4.398182 0.385176 22 1 0 31.244055 4.473609 0.550281 23 1 0 31.818964 3.989026 -0.867339 24 8 0 30.511626 2.470935 -1.287059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.760164 2.143652 2.716582 3.023618 1.088183 14 H 3.352216 2.115632 2.707657 2.582098 1.078986 15 H 2.644720 3.267653 4.456935 5.260552 2.754711 16 H 4.491233 3.648054 4.765409 4.796443 2.727031 17 H 4.531611 5.222518 6.625611 7.417780 4.677619 18 H 5.825848 5.491118 6.857943 7.115777 4.672350 19 H 6.690332 6.808031 8.294341 8.778371 6.078471 20 H 2.035061 1.084862 2.124707 2.819129 2.147859 21 H 1.004779 2.079708 3.364013 4.451498 2.816642 22 H 1.006186 2.053486 2.855080 3.947429 2.581729 23 H 1.020798 1.972613 2.456748 3.708600 3.272628 24 O 2.545297 2.264141 1.238565 2.266877 3.488621 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.152153 2.764643 3.319911 4.119043 4.518160 14 H 2.165519 3.416680 2.666586 4.583162 4.058893 15 H 2.151399 1.076359 3.365116 2.116277 3.834965 16 H 2.134178 3.356567 1.075417 3.832897 2.137261 17 H 3.397733 2.151658 3.831811 1.074420 3.353062 18 H 3.395170 3.837842 2.145237 3.365250 1.076278 19 H 4.586092 4.315176 3.794522 3.169637 2.405691 20 H 2.794904 3.618992 3.347117 4.658788 4.451279 21 H 2.716817 2.526319 3.672103 3.393158 4.317258 22 H 3.002176 2.742044 4.304563 3.934956 5.153435 23 H 3.870115 3.897619 4.934737 4.966684 5.819652 24 O 4.704522 5.140383 5.736925 6.420799 6.911815 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.826759 6.185485 0.000000 14 H 4.830568 6.186388 1.732596 0.000000 15 H 3.353662 4.499500 2.636654 3.772691 0.000000 16 H 3.361799 4.514383 3.597953 2.429662 4.265299 17 H 2.121918 2.602520 4.841439 5.529727 2.443181 18 H 2.132517 2.620652 5.426150 4.730035 4.911041 19 H 1.919467 0.946663 6.657754 6.436682 5.244175 20 H 4.997830 6.250244 3.033692 2.431192 3.904898 21 H 4.194780 5.315143 3.306788 3.732926 2.487965 22 H 4.995354 6.202648 2.497096 3.590821 2.139498 23 H 5.824860 6.989859 3.526699 4.056311 3.562874 24 O 7.196285 8.485910 3.523338 3.871068 4.795960 16 17 18 19 20 16 H 0.000000 17 H 4.907046 0.000000 18 H 2.454225 4.244475 0.000000 19 H 4.483506 3.521575 2.232456 0.000000 20 H 3.364862 5.482786 5.145597 6.583328 0.000000 21 H 4.296762 3.874374 5.246175 5.922145 2.264710 22 H 4.896277 4.306478 6.170042 6.877206 2.887908 23 H 5.338144 5.395367 6.724599 7.584467 2.398932 24 O 5.829937 6.985136 7.752894 8.992853 2.844042 21 22 23 24 21 H 0.000000 22 H 1.641208 0.000000 23 H 1.688734 1.604677 0.000000 24 O 3.478089 2.814778 2.046924 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459573 -1.451941 -0.441541 2 6 0 1.828425 -0.041345 -0.387026 3 6 0 3.314919 0.187590 -0.133685 4 8 0 3.728989 1.330405 0.192030 5 6 0 0.960698 0.675953 0.656692 6 6 0 -0.521239 0.431815 0.454096 7 6 0 -1.091530 -0.795537 0.765145 8 6 0 -1.333724 1.394427 -0.127595 9 6 0 -2.432343 -1.055668 0.500412 10 6 0 -2.678692 1.138807 -0.403570 11 6 0 -3.215671 -0.084751 -0.087833 12 8 0 -4.535602 -0.349966 -0.376735 13 1 0 1.268486 0.343546 1.646092 14 1 0 1.210093 1.724244 0.601032 15 1 0 -0.533539 -1.548753 1.294165 16 1 0 -0.921729 2.355504 -0.378816 17 1 0 -2.875017 -1.999196 0.761514 18 1 0 -3.285487 1.902273 -0.858864 19 1 0 -4.955449 0.427557 -0.716379 20 1 0 1.594941 0.353932 -1.369965 21 1 0 0.594744 -1.627911 -0.921841 22 1 0 1.419813 -1.858338 0.478062 23 1 0 2.261126 -1.899632 -0.887762 24 8 0 3.934107 -0.870113 -0.312328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244005 0.3534557 0.3241347 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9613919255 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000003 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -626.208972743 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.000022150 -0.000023518 -0.000008269 14 1 -0.000027699 -0.000001921 -0.000002994 15 1 0.000004094 -0.000010352 0.000009986 16 1 0.000000187 0.000000428 -0.000004621 17 1 -0.000002543 -0.000001606 0.000007431 18 1 0.000001900 -0.000000833 -0.000003207 19 1 -0.000015593 -0.000000398 0.000024092 20 1 0.000007911 -0.000023241 -0.000019475 21 1 -0.000010154 0.000002483 0.000034086 22 1 -0.000041249 0.000035560 -0.000009639 23 1 -0.000039456 -0.000023422 0.000071973 24 8 0.000012638 -0.000032567 0.000012903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071973 RMS 0.000015377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068899 RMS 0.000017392 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.07D-06 DEPred=-5.68D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 1.9982D+00 5.5066D-02 Trust test= 1.07D+00 RLast= 1.84D-02 DXMaxT set to 1.19D+00 ITU= 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00233 0.01757 0.01854 0.02193 0.02275 Eigenvalues --- 0.02306 0.02436 0.03774 0.04807 0.05652 Eigenvalues --- 0.05863 0.06720 0.07537 0.09292 0.09736 Eigenvalues --- 0.15438 0.15945 0.15988 0.15999 0.16000 Eigenvalues --- 0.16002 0.16075 0.16423 0.35609 0.37134 Eigenvalues --- 0.37230 0.37230 0.37240 0.37278 0.37330 Eigenvalues --- 0.37823 0.46891 0.47735 0.47816 0.55514 Eigenvalues --- 0.801441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.78267536D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99093 0.00253 0.01692 -0.02233 0.01195 Iteration 1 RMS(Cart)= 0.00032689 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00007 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00001 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 0.00007 0.00000 0.00000 0.00000 0.25700 X2 60.35596 -0.00002 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 -0.00001 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 0.00001 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00001 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 -0.00003 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.00001 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 0.00001 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00000 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 0.00000 0.00000 0.00000 0.00000 0.05252 X5 59.95912 -0.00004 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 -0.00003 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 -0.00002 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00000 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00000 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00000 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00000 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 -0.00001 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00001 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00000 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00000 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 -0.00001 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00000 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00000 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00000 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00000 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00000 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00000 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00000 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00000 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00000 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00002 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00000 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00002 0.00000 0.00000 0.00000 9.07635 R1 1.89876 0.00000 0.00000 0.00000 0.00000 1.89876 R2 1.90142 0.00005 0.00000 0.00008 0.00007 1.90149 R3 1.92903 -0.00006 0.00001 -0.00007 -0.00006 1.92897 R4 2.05009 0.00002 0.00001 0.00004 0.00005 2.05014 R5 2.34055 -0.00003 -0.00007 0.00003 -0.00004 2.34051 R6 2.05637 0.00001 0.00001 0.00003 0.00004 2.05640 R7 2.03899 0.00000 0.00000 0.00000 0.00000 2.03899 R8 2.03402 -0.00001 0.00000 -0.00003 -0.00003 2.03399 R9 2.03224 0.00000 0.00000 0.00000 0.00000 2.03225 R10 2.03036 0.00000 0.00000 0.00000 0.00000 2.03036 R11 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R12 1.78893 0.00000 -0.00001 0.00000 0.00000 1.78893 A1 1.98752 0.00000 0.00005 0.00009 0.00013 1.98766 A2 1.94586 0.00002 0.00004 0.00015 0.00019 1.94605 A3 1.81505 -0.00004 -0.00012 -0.00033 -0.00045 1.81460 A4 1.90936 -0.00001 -0.00004 -0.00006 -0.00010 1.90927 A5 1.97153 0.00004 0.00010 0.00031 0.00041 1.97194 A6 1.82699 -0.00002 -0.00005 -0.00017 -0.00021 1.82678 A7 1.83796 0.00002 -0.00002 0.00010 0.00008 1.83804 A8 1.88133 -0.00001 0.00005 -0.00026 -0.00022 1.88111 A9 1.90086 0.00001 -0.00003 0.00018 0.00015 1.90100 A10 1.91250 0.00001 -0.00005 0.00008 0.00003 1.91253 A11 2.27624 -0.00002 0.00005 -0.00008 -0.00003 2.27621 A12 1.89183 -0.00001 0.00004 -0.00013 -0.00010 1.89174 A13 1.86317 0.00000 0.00000 0.00000 0.00000 1.86317 A14 1.92721 0.00002 0.00004 0.00013 0.00018 1.92739 A15 1.95587 0.00001 0.00007 0.00009 0.00016 1.95603 A16 1.85283 -0.00002 -0.00017 -0.00010 -0.00027 1.85256 A17 2.11261 -0.00001 0.00000 0.00000 0.00000 2.11261 A18 2.05138 0.00000 -0.00001 -0.00001 -0.00002 2.05136 A19 2.08704 0.00000 0.00000 -0.00002 -0.00001 2.08703 A20 2.07871 0.00000 0.00000 0.00001 0.00001 2.07872 A21 2.11185 0.00000 0.00001 0.00001 0.00001 2.11186 A22 2.08041 0.00000 -0.00001 -0.00001 -0.00002 2.08039 A23 2.09060 0.00000 0.00000 0.00000 -0.00001 2.09060 A24 2.10474 0.00000 0.00000 0.00000 0.00001 2.10474 A25 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 D1 -2.77611 -0.00001 0.00055 -0.00005 0.00050 -2.77560 D2 1.31870 0.00000 0.00055 -0.00005 0.00050 1.31920 D3 -0.72289 -0.00001 0.00060 -0.00031 0.00029 -0.72260 D4 1.33630 -0.00002 0.00053 -0.00016 0.00038 1.33668 D5 -0.85208 0.00000 0.00053 -0.00016 0.00038 -0.85170 D6 -2.89366 -0.00001 0.00058 -0.00041 0.00016 -2.89350 D7 -0.62298 0.00001 0.00063 0.00015 0.00078 -0.62220 D8 -2.81136 0.00002 0.00063 0.00015 0.00078 -2.81058 D9 1.43024 0.00001 0.00067 -0.00010 0.00057 1.43081 D10 0.24857 0.00003 -0.00014 0.00037 0.00023 0.24880 D11 2.41762 0.00000 -0.00014 0.00037 0.00023 2.41785 D12 1.35280 0.00001 0.00000 0.00005 0.00004 1.35285 D13 -1.77926 0.00000 -0.00014 0.00042 0.00027 -1.77899 D14 1.23427 0.00000 0.00008 0.00007 0.00016 1.23443 D15 -3.05962 -0.00002 -0.00009 -0.00011 -0.00020 -3.05982 D16 -0.97262 0.00001 0.00008 0.00007 0.00016 -0.97247 D17 1.01667 -0.00001 -0.00009 -0.00011 -0.00020 1.01647 D18 1.09691 0.00000 -0.00004 0.00021 0.00017 1.09708 D19 -3.04734 0.00002 0.00004 0.00029 0.00033 -3.04701 D20 -1.05805 0.00000 -0.00014 0.00011 -0.00003 -1.05808 D21 -0.83953 0.00000 -0.00008 0.00007 0.00000 -0.83954 D22 2.37598 0.00000 -0.00008 0.00007 0.00000 2.37598 D23 -2.90114 0.00000 0.00006 0.00006 0.00011 -2.90102 D24 0.31438 0.00000 0.00006 0.00006 0.00011 0.31449 D25 0.16486 0.00000 0.00005 0.00016 0.00021 0.16507 D26 -3.04828 0.00000 0.00005 0.00016 0.00021 -3.04806 D27 -0.07325 0.00000 0.00001 0.00009 0.00010 -0.07316 D28 3.14003 0.00000 0.00001 0.00009 0.00010 3.14013 D29 -3.11882 0.00001 0.00002 0.00019 0.00021 -3.11861 D30 3.05984 -0.00001 -0.00005 -0.00015 -0.00021 3.05963 D31 -0.06473 0.00000 -0.00003 0.00004 0.00000 -0.06473 D32 -3.13740 0.00000 0.00000 0.00011 0.00011 -3.13729 D33 3.14111 0.00000 -0.00001 -0.00009 -0.00010 3.14101 D34 -0.00335 0.00000 -0.00001 0.00002 0.00001 -0.00334 D35 3.11690 -0.00001 -0.00002 -0.00019 -0.00021 3.11669 D36 -0.04082 0.00000 -0.00002 -0.00019 -0.00021 -0.04102 D37 -3.13700 0.00000 0.00000 -0.00011 -0.00011 -3.13711 D38 0.02072 -0.00001 0.00000 -0.00011 -0.00011 0.02061 D39 3.06972 -0.00003 -0.00023 -0.00131 -0.00154 3.06818 D40 -0.08795 -0.00002 -0.00023 -0.00131 -0.00154 -0.08948 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-9.703667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.716261 2.696211 2.222978 14 1 0 31.770585 1.321967 2.188480 15 1 0 31.803213 5.079517 2.524689 16 1 0 33.902740 1.458695 3.345793 17 1 0 33.555086 6.342885 3.666576 18 1 0 35.625870 2.740683 4.533475 19 1 0 36.300260 4.760779 5.203387 20 1 0 32.911016 2.140913 0.203496 21 1 0 32.875320 4.398194 0.384713 22 1 0 31.244286 4.473848 0.550506 23 1 0 31.818170 3.988634 -0.867170 24 8 0 30.511804 2.470790 -1.287205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.760171 2.143596 2.716434 3.023441 1.088202 14 H 3.352222 2.115631 2.707564 2.581972 1.078986 15 H 2.644881 3.267754 4.457021 5.260602 2.754723 16 H 4.491183 3.648004 4.765365 4.796411 2.727015 17 H 4.531705 5.222581 6.625665 7.417813 4.677629 18 H 5.825813 5.491088 6.857917 7.115759 4.672346 19 H 6.690719 6.808344 8.294613 8.778550 6.078512 20 H 2.035136 1.084888 2.124566 2.818984 2.147986 21 H 1.004779 2.079794 3.363998 4.451537 2.816965 22 H 1.006225 2.053641 2.855403 3.947732 2.581755 23 H 1.020767 1.972259 2.456057 3.707930 3.272266 24 O 2.545360 2.264147 1.238544 2.266842 3.488693 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.152294 2.764817 3.320030 4.119222 4.518303 14 H 2.165631 3.416752 2.666762 4.583266 4.059065 15 H 2.151386 1.076342 3.365094 2.116251 3.834937 16 H 2.134170 3.356563 1.075418 3.832898 2.137270 17 H 3.397736 2.151666 3.831808 1.074420 3.353053 18 H 3.395169 3.837844 2.145235 3.365254 1.076279 19 H 4.586108 4.315157 3.794568 3.169599 2.405751 20 H 2.795119 3.619211 3.347331 4.659021 4.451506 21 H 2.717240 2.526790 3.672457 3.393562 4.317601 22 H 3.001997 2.741726 4.304384 3.934595 5.153178 23 H 3.870060 3.897683 4.934796 4.966925 5.819867 24 O 4.704587 5.140486 5.736944 6.420886 6.911835 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.826929 6.185659 0.000000 14 H 4.830714 6.186538 1.732437 0.000000 15 H 3.353632 4.499471 2.636787 3.772702 0.000000 16 H 3.361805 4.514391 3.598029 2.429847 4.265276 17 H 2.121907 2.602507 4.841605 5.529813 2.443166 18 H 2.132522 2.620658 5.426291 4.730219 4.911015 19 H 1.919466 0.946661 6.657802 6.436851 5.244087 20 H 4.998068 6.250481 3.033746 2.431340 3.905196 21 H 4.195141 5.315459 3.307189 3.733254 2.488597 22 H 4.995025 6.202295 2.497191 3.590863 2.139306 23 H 5.825150 6.990237 3.526127 4.055905 3.562998 24 O 7.196336 8.485956 3.523351 3.871009 4.796221 16 17 18 19 20 16 H 0.000000 17 H 4.907044 0.000000 18 H 2.454232 4.244470 0.000000 19 H 4.483582 3.521481 2.232571 0.000000 20 H 3.364962 5.483094 5.145763 6.584040 0.000000 21 H 4.297004 3.874859 5.246436 5.922947 2.264824 22 H 4.896136 4.306157 6.169779 6.877099 2.888076 23 H 5.338078 5.395760 6.724799 7.585315 2.398897 24 O 5.829877 6.985316 7.752860 8.993223 2.843805 21 22 23 24 21 H 0.000000 22 H 1.641183 0.000000 23 H 1.688940 1.604550 0.000000 24 O 3.477989 2.815307 2.046184 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459569 -1.451961 -0.441502 2 6 0 1.828423 -0.041365 -0.386988 3 6 0 3.314912 0.187569 -0.133619 4 8 0 3.728979 1.330385 0.192098 5 6 0 0.960677 0.675941 0.656709 6 6 0 -0.521257 0.431805 0.454086 7 6 0 -1.091556 -0.795544 0.765131 8 6 0 -1.333728 1.394415 -0.127628 9 6 0 -2.432365 -1.055674 0.500373 10 6 0 -2.678691 1.138796 -0.403628 11 6 0 -3.215680 -0.084759 -0.087894 12 8 0 -4.535605 -0.349973 -0.376820 13 1 0 1.268629 0.343593 1.646099 14 1 0 1.210223 1.724204 0.601188 15 1 0 -0.533654 -1.548675 1.294329 16 1 0 -0.921690 2.355455 -0.378925 17 1 0 -2.875107 -1.999124 0.761639 18 1 0 -3.285446 1.902231 -0.859031 19 1 0 -4.955795 0.427911 -0.715206 20 1 0 1.595186 0.353938 -1.370002 21 1 0 0.594993 -1.628108 -0.922191 22 1 0 1.419401 -1.858447 0.478087 23 1 0 2.261640 -1.899344 -0.887028 24 8 0 3.934155 -0.870039 -0.312490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244286 0.3534521 0.3241326 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9606946841 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -626.208972856 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 -0.000001793 0.000001217 -0.000000828 14 1 0.000001255 -0.000002836 0.000004034 15 1 -0.000003316 -0.000004269 -0.000003823 16 1 -0.000001149 0.000000956 0.000000562 17 1 -0.000000221 -0.000000459 -0.000000412 18 1 -0.000000345 0.000000893 -0.000001175 19 1 -0.000010373 -0.000002251 0.000020201 20 1 0.000000641 -0.000000714 -0.000001014 21 1 -0.000003537 -0.000004838 0.000004220 22 1 -0.000012177 -0.000002956 0.000002284 23 1 -0.000001243 0.000008887 -0.000006114 24 8 -0.000002138 0.000006343 -0.000010258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020201 RMS 0.000003886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021202 RMS 0.000005173 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.13D-07 DEPred=-9.70D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.95D-03 DXMaxT set to 1.19D+00 ITU= 0 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00236 0.01080 0.01773 0.02195 0.02278 Eigenvalues --- 0.02308 0.02461 0.03845 0.04814 0.05657 Eigenvalues --- 0.06093 0.06976 0.07524 0.09424 0.09731 Eigenvalues --- 0.15929 0.15988 0.15996 0.15999 0.16000 Eigenvalues --- 0.16030 0.16403 0.17503 0.35704 0.37135 Eigenvalues --- 0.37230 0.37230 0.37247 0.37325 0.37400 Eigenvalues --- 0.37769 0.47523 0.47724 0.48448 0.55527 Eigenvalues --- 0.812681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.45466234D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26703 -0.25980 -0.00938 0.00148 0.00068 Iteration 1 RMS(Cart)= 0.00026043 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 -0.00001 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00000 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 0.00001 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00000 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 0.00000 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 -0.00001 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00000 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00000 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 -0.00001 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 0.00000 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00000 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 0.00000 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00000 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00000 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00000 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00000 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00000 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00000 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00000 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 -0.00001 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 -0.00001 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00000 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00000 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00000 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00000 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00000 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 -0.00001 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00000 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00000 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00000 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00000 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00000 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00000 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00001 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00000 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00002 0.00000 0.00000 0.00000 9.07635 R1 1.89876 0.00000 0.00000 -0.00001 -0.00001 1.89875 R2 1.90149 0.00001 0.00002 0.00002 0.00004 1.90153 R3 1.92897 0.00001 -0.00002 0.00002 0.00001 1.92898 R4 2.05014 0.00000 0.00002 0.00000 0.00002 2.05016 R5 2.34051 0.00001 -0.00002 0.00002 0.00000 2.34051 R6 2.05640 0.00000 0.00001 0.00000 0.00001 2.05642 R7 2.03899 0.00000 0.00000 0.00001 0.00001 2.03900 R8 2.03399 0.00000 0.00000 0.00000 0.00000 2.03399 R9 2.03225 0.00000 0.00000 0.00000 0.00000 2.03224 R10 2.03036 0.00000 0.00000 0.00000 0.00000 2.03036 R11 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R12 1.78893 0.00000 0.00000 0.00001 0.00000 1.78893 A1 1.98766 -0.00001 0.00004 -0.00003 0.00000 1.98766 A2 1.94605 -0.00001 0.00004 -0.00008 -0.00004 1.94600 A3 1.81460 0.00001 -0.00009 0.00009 0.00000 1.81460 A4 1.90927 0.00001 -0.00002 0.00002 0.00000 1.90927 A5 1.97194 0.00000 0.00011 0.00002 0.00013 1.97207 A6 1.82678 0.00000 -0.00009 0.00000 -0.00009 1.82669 A7 1.83804 0.00000 0.00001 0.00000 0.00001 1.83805 A8 1.88111 0.00000 -0.00006 -0.00001 -0.00007 1.88104 A9 1.90100 0.00000 0.00005 0.00001 0.00006 1.90107 A10 1.91253 0.00000 0.00000 -0.00001 -0.00001 1.91252 A11 2.27621 0.00000 0.00000 0.00001 0.00001 2.27622 A12 1.89174 0.00000 -0.00002 -0.00003 -0.00005 1.89169 A13 1.86317 0.00000 0.00000 0.00004 0.00004 1.86321 A14 1.92739 0.00000 0.00006 -0.00001 0.00005 1.92744 A15 1.95603 0.00000 0.00006 -0.00003 0.00003 1.95607 A16 1.85256 0.00000 -0.00012 0.00003 -0.00009 1.85247 A17 2.11261 -0.00001 0.00000 -0.00003 -0.00003 2.11258 A18 2.05136 0.00001 -0.00001 0.00003 0.00003 2.05139 A19 2.08703 0.00000 0.00000 0.00000 -0.00001 2.08702 A20 2.07872 0.00000 0.00000 0.00000 0.00001 2.07873 A21 2.11186 0.00000 0.00001 0.00000 0.00000 2.11186 A22 2.08039 0.00000 -0.00001 0.00000 0.00000 2.08039 A23 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A24 2.10474 0.00000 0.00000 0.00000 0.00000 2.10474 A25 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 D1 -2.77560 -0.00001 0.00006 -0.00027 -0.00021 -2.77582 D2 1.31920 0.00000 0.00006 -0.00027 -0.00021 1.31899 D3 -0.72260 0.00000 0.00000 -0.00029 -0.00029 -0.72289 D4 1.33668 0.00000 0.00002 -0.00020 -0.00018 1.33650 D5 -0.85170 0.00000 0.00002 -0.00020 -0.00018 -0.85188 D6 -2.89350 0.00000 -0.00004 -0.00022 -0.00026 -2.89376 D7 -0.62220 0.00000 0.00016 -0.00021 -0.00005 -0.62225 D8 -2.81058 0.00000 0.00016 -0.00021 -0.00005 -2.81063 D9 1.43081 0.00000 0.00010 -0.00023 -0.00013 1.43068 D10 0.24880 0.00000 0.00004 -0.00002 0.00003 0.24882 D11 2.41785 0.00000 0.00004 -0.00002 0.00003 2.41788 D12 1.35285 0.00000 0.00002 0.00001 0.00003 1.35288 D13 -1.77899 0.00000 0.00007 -0.00001 0.00006 -1.77893 D14 1.23443 0.00000 0.00006 -0.00003 0.00003 1.23446 D15 -3.05982 0.00000 -0.00008 0.00001 -0.00007 -3.05990 D16 -0.97247 0.00000 0.00006 -0.00003 0.00003 -0.97243 D17 1.01647 0.00000 -0.00008 0.00001 -0.00007 1.01639 D18 1.09708 0.00000 0.00004 0.00001 0.00005 1.09713 D19 -3.04701 0.00000 0.00010 -0.00003 0.00008 -3.04693 D20 -1.05808 0.00000 -0.00004 0.00001 -0.00003 -1.05810 D21 -0.83954 0.00000 -0.00002 0.00004 0.00003 -0.83951 D22 2.37598 0.00000 -0.00002 0.00004 0.00003 2.37600 D23 -2.90102 0.00000 0.00005 0.00003 0.00008 -2.90094 D24 0.31449 0.00000 0.00005 0.00003 0.00008 0.31457 D25 0.16507 0.00000 0.00006 -0.00001 0.00005 0.16512 D26 -3.04806 0.00000 0.00006 -0.00001 0.00005 -3.04802 D27 -0.07316 0.00000 0.00003 -0.00002 0.00001 -0.07315 D28 3.14013 0.00000 0.00003 -0.00002 0.00001 3.14013 D29 -3.11861 0.00000 0.00005 0.00001 0.00006 -3.11855 D30 3.05963 0.00000 -0.00006 0.00001 -0.00005 3.05958 D31 -0.06473 0.00000 -0.00001 0.00002 0.00001 -0.06472 D32 -3.13729 0.00000 0.00002 0.00003 0.00005 -3.13724 D33 3.14101 0.00000 -0.00003 0.00002 -0.00001 3.14101 D34 -0.00334 0.00000 0.00000 0.00005 0.00005 -0.00329 D35 3.11669 0.00000 -0.00005 -0.00001 -0.00006 3.11664 D36 -0.04102 0.00000 -0.00005 -0.00001 -0.00006 -0.04108 D37 -3.13711 0.00000 -0.00003 -0.00003 -0.00005 -3.13716 D38 0.02061 -0.00001 -0.00003 -0.00003 -0.00005 0.02055 D39 3.06818 -0.00002 -0.00039 -0.00122 -0.00161 3.06657 D40 -0.08948 -0.00002 -0.00039 -0.00122 -0.00161 -0.09109 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002266 0.001800 NO RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.346851D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.716235 2.696194 2.222922 14 1 0 31.770504 1.321966 2.188514 15 1 0 31.803180 5.079483 2.524717 16 1 0 33.902736 1.458696 3.345784 17 1 0 33.555062 6.342879 3.666622 18 1 0 35.625894 2.740688 4.533434 19 1 0 36.299480 4.760764 5.204586 20 1 0 32.910993 2.140883 0.203421 21 1 0 32.875244 4.398239 0.384886 22 1 0 31.244162 4.473794 0.550395 23 1 0 31.818219 3.988627 -0.867182 24 8 0 30.511838 2.470790 -1.287219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.760150 2.143564 2.716377 3.023387 1.088209 14 H 3.352250 2.115666 2.707570 2.581961 1.078990 15 H 2.644894 3.267746 4.457006 5.260578 2.754694 16 H 4.491175 3.647994 4.765356 4.796402 2.727007 17 H 4.531729 5.222598 6.625679 7.417821 4.677631 18 H 5.825797 5.491074 6.857905 7.115753 4.672344 19 H 6.691124 6.808674 8.294898 8.778738 6.078555 20 H 2.035150 1.084897 2.124520 2.818944 2.148039 21 H 1.004775 2.079793 3.364025 4.451548 2.816868 22 H 1.006246 2.053629 2.855303 3.947643 2.581796 23 H 1.020770 1.972260 2.456072 3.707944 3.272275 24 O 2.545347 2.264136 1.238544 2.266848 3.488693 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.152337 2.764861 3.320073 4.119270 4.518352 14 H 2.165658 3.416767 2.666809 4.583290 4.059111 15 H 2.151366 1.076341 3.365080 2.116269 3.834935 16 H 2.134165 3.356559 1.075417 3.832897 2.137274 17 H 3.397737 2.151668 3.831806 1.074419 3.353051 18 H 3.395168 3.837843 2.145235 3.365253 1.076279 19 H 4.586125 4.315138 3.794617 3.169560 2.405816 20 H 2.795199 3.619286 3.347413 4.659099 4.451589 21 H 2.717103 2.526609 3.672358 3.393405 4.317499 22 H 3.002118 2.741887 4.304508 3.934767 5.153327 23 H 3.870058 3.897685 4.934785 4.966920 5.819851 24 O 4.704582 5.140483 5.736935 6.420880 6.911824 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.826980 6.185710 0.000000 14 H 4.830750 6.186576 1.732388 0.000000 15 H 3.353643 4.499487 2.636778 3.772669 0.000000 16 H 3.361807 4.514395 3.598057 2.429894 4.265253 17 H 2.121904 2.602504 4.841645 5.529830 2.443196 18 H 2.132521 2.620657 5.426343 4.730271 4.911013 19 H 1.919468 0.946662 6.657732 6.436897 5.244043 20 H 4.998151 6.250562 3.033763 2.431447 3.905257 21 H 4.195016 5.315348 3.307061 3.733226 2.488431 22 H 4.995193 6.202467 2.497181 3.590889 2.139464 23 H 5.825137 6.990221 3.526116 4.055938 3.563028 24 O 7.196326 8.485945 3.523304 3.871014 4.796217 16 17 18 19 20 16 H 0.000000 17 H 4.907042 0.000000 18 H 2.454239 4.244466 0.000000 19 H 4.483656 3.521399 2.232682 0.000000 20 H 3.365023 5.483189 5.145821 6.584624 0.000000 21 H 4.296926 3.874735 5.246333 5.923372 2.264920 22 H 4.896226 4.306345 6.169914 6.877506 2.888112 23 H 5.338057 5.395786 6.724760 7.585794 2.398855 24 O 5.829858 6.985329 7.752833 8.993571 2.843729 21 22 23 24 21 H 0.000000 22 H 1.641198 0.000000 23 H 1.689011 1.604511 0.000000 24 O 3.478028 2.815164 2.046190 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459580 -1.451962 -0.441495 2 6 0 1.828429 -0.041364 -0.386982 3 6 0 3.314915 0.187574 -0.133599 4 8 0 3.728975 1.330393 0.192118 5 6 0 0.960670 0.675942 0.656703 6 6 0 -0.521261 0.431801 0.454066 7 6 0 -1.091560 -0.795549 0.765109 8 6 0 -1.333729 1.394406 -0.127659 9 6 0 -2.432364 -1.055685 0.500338 10 6 0 -2.678688 1.138782 -0.403672 11 6 0 -3.215676 -0.084774 -0.087940 12 8 0 -4.535598 -0.349993 -0.376878 13 1 0 1.268675 0.343588 1.646083 14 1 0 1.210239 1.724208 0.601266 15 1 0 -0.533646 -1.548639 1.294353 16 1 0 -0.921683 2.355442 -0.378958 17 1 0 -2.875122 -1.999114 0.761649 18 1 0 -3.285429 1.902196 -0.859128 19 1 0 -4.956155 0.428268 -0.713942 20 1 0 1.595280 0.353929 -1.370031 21 1 0 0.594917 -1.628096 -0.922023 22 1 0 1.419577 -1.858458 0.478120 23 1 0 2.261640 -1.899337 -0.887059 24 8 0 3.934153 -0.870032 -0.312495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244449 0.3534517 0.3241320 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9605123014 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -626.208972908 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 0.000004815 0.000008483 0.000003226 14 1 0.000010538 -0.000000335 -0.000000076 15 1 -0.000001674 -0.000000638 -0.000004659 16 1 -0.000000186 0.000000437 0.000001073 17 1 0.000000121 -0.000000024 -0.000001574 18 1 -0.000000185 0.000001126 -0.000000680 19 1 -0.000007447 -0.000001554 0.000014215 20 1 -0.000001259 0.000005105 0.000007542 21 1 0.000001844 -0.000002342 -0.000005445 22 1 0.000004127 -0.000010923 0.000001198 23 1 0.000013710 0.000010124 -0.000005806 24 8 -0.000006680 0.000005287 -0.000012325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014215 RMS 0.000004276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016645 RMS 0.000005034 Search for a local minimum. Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.20D-08 DEPred=-3.35D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.37D-03 DXMaxT set to 1.19D+00 ITU= 0 0 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00233 0.00408 0.01776 0.02196 0.02278 Eigenvalues --- 0.02308 0.02480 0.03844 0.04846 0.05666 Eigenvalues --- 0.06204 0.07513 0.08189 0.09631 0.10074 Eigenvalues --- 0.15883 0.15988 0.15994 0.15999 0.16001 Eigenvalues --- 0.16023 0.16437 0.18134 0.36032 0.37152 Eigenvalues --- 0.37230 0.37230 0.37250 0.37342 0.37515 Eigenvalues --- 0.38052 0.47732 0.48307 0.50077 0.55506 Eigenvalues --- 0.807671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.79494653D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.09021 -2.46531 0.34873 0.03168 -0.00532 Iteration 1 RMS(Cart)= 0.00056186 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 0.00002 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00000 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 0.00000 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00001 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 0.00000 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 0.00000 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00000 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00000 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 -0.00001 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 0.00000 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00000 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 0.00000 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00001 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00001 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00000 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00000 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00000 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00000 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00000 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00000 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 -0.00001 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00000 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00000 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00000 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00000 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00000 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 -0.00001 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00000 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00000 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00000 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00000 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00000 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00000 0.00000 0.00000 0.00000 7.85559 X12 67.41409 -0.00001 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00000 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00001 0.00000 0.00000 0.00000 9.07635 R1 1.89875 0.00000 -0.00002 0.00002 0.00000 1.89875 R2 1.90153 -0.00001 0.00006 -0.00004 0.00001 1.90154 R3 1.92898 0.00000 0.00002 -0.00006 -0.00004 1.92893 R4 2.05016 0.00000 0.00001 -0.00001 0.00000 2.05016 R5 2.34051 0.00001 0.00003 -0.00003 0.00000 2.34051 R6 2.05642 0.00000 0.00001 0.00000 0.00001 2.05642 R7 2.03900 0.00000 0.00002 -0.00002 0.00000 2.03899 R8 2.03399 0.00000 0.00000 0.00001 0.00001 2.03400 R9 2.03224 0.00000 -0.00001 0.00001 0.00000 2.03224 R10 2.03036 0.00000 0.00000 0.00000 0.00000 2.03036 R11 2.03387 0.00000 -0.00001 0.00000 0.00000 2.03387 R12 1.78893 0.00000 0.00001 -0.00001 0.00000 1.78894 A1 1.98766 0.00000 -0.00006 0.00002 -0.00005 1.98761 A2 1.94600 -0.00001 -0.00016 0.00006 -0.00010 1.94590 A3 1.81460 0.00002 0.00014 0.00003 0.00017 1.81476 A4 1.90927 0.00001 0.00004 0.00001 0.00005 1.90931 A5 1.97207 -0.00001 0.00009 -0.00010 -0.00001 1.97206 A6 1.82669 0.00000 -0.00004 -0.00002 -0.00005 1.82663 A7 1.83805 0.00000 0.00003 -0.00005 -0.00001 1.83803 A8 1.88104 0.00000 -0.00005 0.00008 0.00003 1.88107 A9 1.90107 0.00000 0.00002 -0.00003 -0.00001 1.90105 A10 1.91252 0.00001 -0.00001 0.00002 0.00001 1.91253 A11 2.27622 0.00000 0.00001 -0.00002 -0.00001 2.27621 A12 1.89169 0.00000 -0.00007 0.00010 0.00003 1.89171 A13 1.86321 0.00000 0.00007 -0.00009 -0.00002 1.86320 A14 1.92744 -0.00001 0.00001 -0.00003 -0.00002 1.92742 A15 1.95607 0.00000 -0.00004 0.00002 -0.00003 1.95604 A16 1.85247 0.00001 0.00004 0.00001 0.00004 1.85251 A17 2.11258 0.00000 -0.00008 0.00004 -0.00004 2.11253 A18 2.05139 0.00000 0.00008 -0.00003 0.00005 2.05144 A19 2.08702 0.00000 -0.00001 0.00001 0.00000 2.08702 A20 2.07873 0.00000 0.00001 -0.00001 0.00000 2.07873 A21 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A22 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A23 2.09060 0.00000 0.00001 0.00000 0.00001 2.09061 A24 2.10474 0.00000 -0.00001 0.00000 -0.00001 2.10473 A25 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 D1 -2.77582 0.00000 -0.00071 0.00000 -0.00071 -2.77652 D2 1.31899 0.00000 -0.00071 0.00000 -0.00071 1.31828 D3 -0.72289 0.00000 -0.00075 0.00007 -0.00068 -0.72357 D4 1.33650 0.00000 -0.00058 -0.00007 -0.00065 1.33585 D5 -0.85188 0.00000 -0.00058 -0.00007 -0.00065 -0.85253 D6 -2.89376 0.00000 -0.00062 -0.00001 -0.00063 -2.89439 D7 -0.62225 0.00000 -0.00054 -0.00009 -0.00063 -0.62288 D8 -2.81063 -0.00001 -0.00054 -0.00009 -0.00063 -2.81126 D9 1.43068 0.00000 -0.00058 -0.00003 -0.00061 1.43007 D10 0.24882 0.00000 0.00001 -0.00001 0.00000 0.24882 D11 2.41788 0.00000 0.00001 -0.00001 0.00000 2.41788 D12 1.35288 0.00000 -0.00001 0.00001 0.00000 1.35288 D13 -1.77893 0.00000 0.00001 -0.00001 0.00000 -1.77893 D14 1.23446 0.00000 -0.00004 0.00004 -0.00001 1.23446 D15 -3.05990 0.00001 0.00000 0.00005 0.00005 -3.05985 D16 -0.97243 0.00000 -0.00004 0.00004 -0.00001 -0.97244 D17 1.01639 0.00000 0.00000 0.00005 0.00005 1.01644 D18 1.09713 0.00000 0.00005 -0.00008 -0.00002 1.09710 D19 -3.04693 -0.00001 0.00001 -0.00004 -0.00003 -3.04696 D20 -1.05810 0.00000 0.00005 -0.00003 0.00002 -1.05808 D21 -0.83951 0.00000 0.00009 -0.00011 -0.00002 -0.83954 D22 2.37600 0.00000 0.00009 -0.00011 -0.00002 2.37598 D23 -2.90094 0.00000 0.00007 -0.00011 -0.00004 -2.90099 D24 0.31457 0.00000 0.00007 -0.00011 -0.00004 0.31453 D25 0.16512 0.00000 0.00003 -0.00006 -0.00003 0.16508 D26 -3.04802 0.00000 0.00003 -0.00006 -0.00003 -3.04805 D27 -0.07315 0.00000 -0.00003 0.00004 0.00001 -0.07314 D28 3.14013 0.00000 -0.00003 0.00004 0.00001 3.14014 D29 -3.11855 0.00000 0.00005 -0.00002 0.00003 -3.11852 D30 3.05958 0.00000 -0.00003 0.00006 0.00003 3.05961 D31 -0.06472 0.00000 0.00002 0.00004 0.00006 -0.06466 D32 -3.13724 0.00000 0.00007 0.00004 0.00011 -3.13713 D33 3.14101 0.00000 0.00003 -0.00004 -0.00001 3.14100 D34 -0.00329 0.00000 0.00010 0.00000 0.00010 -0.00320 D35 3.11664 0.00000 -0.00005 0.00002 -0.00003 3.11660 D36 -0.04108 0.00000 -0.00005 0.00002 -0.00003 -0.04111 D37 -3.13716 0.00000 -0.00007 -0.00004 -0.00011 -3.13727 D38 0.02055 0.00000 -0.00007 -0.00004 -0.00011 0.02045 D39 3.06657 -0.00001 -0.00272 -0.00061 -0.00332 3.06325 D40 -0.09109 -0.00001 -0.00272 -0.00061 -0.00332 -0.09442 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004677 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-3.863250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.716239 2.696194 2.222954 14 1 0 31.770553 1.321966 2.188501 15 1 0 31.803172 5.079446 2.524674 16 1 0 33.902742 1.458697 3.345776 17 1 0 33.555045 6.342876 3.666647 18 1 0 35.625949 2.740707 4.533352 19 1 0 36.297864 4.760739 5.207062 20 1 0 32.911007 2.140902 0.203439 21 1 0 32.875018 4.398347 0.385487 22 1 0 31.243782 4.473609 0.549943 23 1 0 31.818854 3.988742 -0.867273 24 8 0 30.511826 2.470778 -1.287225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.760172 2.143588 2.716407 3.023411 1.088212 14 H 3.352238 2.115651 2.707574 2.581974 1.078990 15 H 2.644841 3.267691 4.456950 5.260524 2.754649 16 H 4.491170 3.647990 4.765353 4.796400 2.727007 17 H 4.531741 5.222605 6.625685 7.417824 4.677631 18 H 5.825764 5.491050 6.857887 7.115745 4.672346 19 H 6.691960 6.809353 8.295486 8.779127 6.078644 20 H 2.035140 1.084898 2.124541 2.818967 2.148029 21 H 1.004775 2.079764 3.364103 4.451570 2.816513 22 H 1.006253 2.053565 2.854941 3.947335 2.581968 23 H 1.020746 1.972367 2.456436 3.708289 3.272428 24 O 2.545365 2.264148 1.238545 2.266843 3.488703 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.152325 2.764850 3.320057 4.119256 4.518335 14 H 2.165640 3.416757 2.666777 4.583274 4.059080 15 H 2.151343 1.076344 3.365068 2.116300 3.834941 16 H 2.134165 3.356559 1.075417 3.832897 2.137273 17 H 3.397736 2.151667 3.831806 1.074419 3.353051 18 H 3.395170 3.837842 2.145239 3.365248 1.076277 19 H 4.586160 4.315098 3.794721 3.169477 2.405953 20 H 2.795176 3.619260 3.347389 4.659071 4.451563 21 H 2.716606 2.525985 3.671976 3.392862 4.317113 22 H 3.002565 2.742475 4.304951 3.935382 5.153855 23 H 3.870018 3.897619 4.934641 4.966739 5.819617 24 O 4.704595 5.140498 5.736947 6.420896 6.911838 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.826963 6.185693 0.000000 14 H 4.830725 6.186550 1.732416 0.000000 15 H 3.353666 4.499518 2.636731 3.772629 0.000000 16 H 3.361806 4.514394 3.598045 2.429858 4.265234 17 H 2.121905 2.602506 4.841628 5.529815 2.443239 18 H 2.132514 2.620646 5.426340 4.730246 4.911020 19 H 1.919470 0.946665 6.657460 6.436879 5.243952 20 H 4.998122 6.250533 3.033776 2.431411 3.905185 21 H 4.194568 5.314947 3.306650 3.732937 2.487744 22 H 4.995788 6.203075 2.497293 3.590990 2.139981 23 H 5.824889 6.989922 3.526464 4.056079 3.563030 24 O 7.196341 8.485961 3.523345 3.871025 4.796175 16 17 18 19 20 16 H 0.000000 17 H 4.907041 0.000000 18 H 2.454247 4.244460 0.000000 19 H 4.483801 3.521234 2.232910 0.000000 20 H 3.364999 5.483172 5.145757 6.585635 0.000000 21 H 4.296634 3.874227 5.245967 5.924085 2.265060 22 H 4.896574 4.306964 6.170404 6.878586 2.888118 23 H 5.337930 5.395622 6.724456 7.586504 2.398695 24 O 5.829864 6.985354 7.752820 8.994327 2.843759 21 22 23 24 21 H 0.000000 22 H 1.641231 0.000000 23 H 1.688984 1.604464 0.000000 24 O 3.478241 2.814654 2.046679 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459605 -1.451963 -0.441488 2 6 0 1.828444 -0.041363 -0.386976 3 6 0 3.314924 0.187587 -0.133567 4 8 0 3.728970 1.330410 0.192150 5 6 0 0.960661 0.675944 0.656689 6 6 0 -0.521265 0.431792 0.454026 7 6 0 -1.091561 -0.795560 0.765066 8 6 0 -1.333728 1.394388 -0.127720 9 6 0 -2.432359 -1.055706 0.500272 10 6 0 -2.678681 1.138754 -0.403756 11 6 0 -3.215667 -0.084804 -0.088026 12 8 0 -4.535582 -0.350033 -0.376987 13 1 0 1.268625 0.343611 1.646092 14 1 0 1.210203 1.724213 0.601203 15 1 0 -0.533603 -1.548628 1.294301 16 1 0 -0.921682 2.355421 -0.379026 17 1 0 -2.875121 -1.999126 0.761608 18 1 0 -3.285401 1.902119 -0.859317 19 1 0 -4.956897 0.429000 -0.711314 20 1 0 1.595281 0.353915 -1.370029 21 1 0 0.594623 -1.627998 -0.921478 22 1 0 1.420204 -1.858518 0.478135 23 1 0 2.261316 -1.899387 -0.887575 24 8 0 3.934188 -0.870010 -0.312443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244870 0.3534504 0.3241300 Standard basis: 6-31G(d) (6D, 7F) There are 217 symmetry adapted cartesian basis functions of A symmetry. There are 217 symmetry adapted basis functions of A symmetry. 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9600088466 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 217 RedAO= T EigKep= 4.03D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Initial guess from the checkpoint file: "tyr210-resp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -626.208972968 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 6 0.000000000 0.000000000 0.000000000 4 8 0.000000000 0.000000000 0.000000000 5 6 0.000000000 0.000000000 0.000000000 6 6 0.000000000 0.000000000 0.000000000 7 6 0.000000000 0.000000000 0.000000000 8 6 0.000000000 0.000000000 0.000000000 9 6 0.000000000 0.000000000 0.000000000 10 6 0.000000000 0.000000000 0.000000000 11 6 0.000000000 0.000000000 0.000000000 12 8 0.000000000 0.000000000 0.000000000 13 1 0.000005803 0.000004348 0.000000588 14 1 0.000005591 -0.000000649 -0.000000476 15 1 0.000000416 0.000002114 -0.000001132 16 1 0.000000015 0.000000105 0.000000885 17 1 0.000000068 -0.000000054 -0.000000623 18 1 -0.000000021 0.000000534 -0.000000082 19 1 -0.000000948 -0.000000364 0.000002020 20 1 -0.000001538 0.000003791 0.000007027 21 1 0.000002721 0.000000189 -0.000007250 22 1 0.000007269 -0.000005370 0.000001764 23 1 0.000012142 0.000006610 -0.000002134 24 8 -0.000000510 0.000004368 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012142 RMS 0.000002697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018668 RMS 0.000003140 Search for a local minimum. Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.94D-08 DEPred=-3.86D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.11D-03 DXMaxT set to 1.19D+00 ITU= 0 0 0 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00226 0.00348 0.01773 0.02195 0.02278 Eigenvalues --- 0.02308 0.02480 0.03838 0.04842 0.05687 Eigenvalues --- 0.06010 0.07243 0.08073 0.09536 0.09913 Eigenvalues --- 0.15933 0.15988 0.15997 0.15999 0.16002 Eigenvalues --- 0.16092 0.16385 0.17356 0.36057 0.37162 Eigenvalues --- 0.37230 0.37230 0.37257 0.37335 0.37411 Eigenvalues --- 0.38677 0.47736 0.48359 0.50405 0.55536 Eigenvalues --- 0.803321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.43176738D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34621 -0.70193 0.27930 0.07936 -0.00294 Iteration 1 RMS(Cart)= 0.00009887 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 60.48068 0.00002 0.00000 0.00000 0.00000 60.48068 Y1 7.48709 0.00000 0.00000 0.00000 0.00000 7.48709 Z1 0.25700 0.00000 0.00000 0.00000 0.00000 0.25700 X2 60.35596 0.00001 0.00000 0.00000 0.00000 60.35596 Y2 4.80557 0.00000 0.00000 0.00000 0.00000 4.80557 Z2 0.88628 0.00000 0.00000 0.00000 0.00000 0.88628 X3 58.36608 0.00000 0.00000 0.00000 0.00000 58.36608 Y3 3.36560 0.00000 0.00000 0.00000 0.00000 3.36560 Z3 -0.62172 0.00000 0.00000 0.00000 0.00000 -0.62172 X4 57.71431 0.00000 0.00000 0.00000 0.00000 57.71431 Y4 1.18028 0.00000 0.00000 0.00000 0.00000 1.18028 Z4 0.05252 0.00000 0.00000 0.00000 0.00000 0.05252 X5 59.95912 0.00001 0.00000 0.00000 0.00000 59.95912 Y5 4.49755 0.00000 0.00000 0.00000 0.00000 4.49755 Z5 3.74355 0.00000 0.00000 0.00000 0.00000 3.74355 X6 61.86396 0.00000 0.00000 0.00000 0.00000 61.86396 Y6 5.97342 0.00000 0.00000 0.00000 0.00000 5.97342 Z6 5.29123 0.00000 0.00000 0.00000 0.00000 5.29123 X7 61.71657 0.00000 0.00000 0.00000 0.00000 61.71657 Y7 8.58692 0.00000 0.00000 0.00000 0.00000 8.58692 Z7 5.47643 0.00000 0.00000 0.00000 0.00000 5.47643 X8 63.90109 0.00000 0.00000 0.00000 0.00000 63.90109 Y8 4.77912 0.00000 0.00000 0.00000 0.00000 4.77912 Z8 6.43074 0.00000 0.00000 0.00000 0.00000 6.43074 X9 63.55149 0.00000 0.00000 0.00000 0.00000 63.55149 Y9 9.96831 0.00000 0.00000 0.00000 0.00000 9.96831 Z9 6.75577 0.00000 0.00000 0.00000 0.00000 6.75577 X10 65.75869 0.00000 0.00000 0.00000 0.00000 65.75869 Y10 6.15295 0.00000 0.00000 0.00000 0.00000 6.15295 Z10 7.70630 0.00000 0.00000 0.00000 0.00000 7.70630 X11 65.56783 0.00000 0.00000 0.00000 0.00000 65.56783 Y11 8.73620 0.00000 0.00000 0.00000 0.00000 8.73620 Z11 7.85559 0.00000 0.00000 0.00000 0.00000 7.85559 X12 67.41409 0.00000 0.00000 0.00000 0.00000 67.41409 Y12 10.10437 0.00000 0.00000 0.00000 0.00000 10.10437 Z12 9.07635 0.00000 0.00000 0.00000 0.00000 9.07635 R1 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 R2 1.90154 -0.00001 -0.00002 0.00000 -0.00001 1.90153 R3 1.92893 0.00000 -0.00001 -0.00001 -0.00002 1.92891 R4 2.05016 0.00000 -0.00001 0.00000 -0.00001 2.05015 R5 2.34051 0.00000 0.00000 0.00000 0.00000 2.34051 R6 2.05642 0.00000 -0.00001 -0.00001 -0.00001 2.05641 R7 2.03899 0.00000 0.00000 0.00001 0.00000 2.03900 R8 2.03400 0.00000 0.00001 0.00000 0.00000 2.03400 R9 2.03224 0.00000 0.00000 0.00000 0.00000 2.03224 R10 2.03036 0.00000 0.00000 0.00000 0.00000 2.03036 R11 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R12 1.78894 0.00000 0.00000 0.00000 0.00000 1.78894 A1 1.98761 0.00000 -0.00002 0.00000 -0.00003 1.98759 A2 1.94590 0.00000 -0.00003 0.00002 -0.00002 1.94588 A3 1.81476 0.00001 0.00009 0.00001 0.00010 1.81487 A4 1.90931 0.00000 0.00002 -0.00001 0.00001 1.90932 A5 1.97206 -0.00001 -0.00008 -0.00002 -0.00010 1.97195 A6 1.82663 0.00000 0.00003 0.00001 0.00004 1.82667 A7 1.83803 0.00000 -0.00002 0.00002 0.00000 1.83803 A8 1.88107 0.00000 0.00005 0.00001 0.00005 1.88112 A9 1.90105 0.00000 -0.00003 -0.00003 -0.00006 1.90100 A10 1.91253 0.00000 0.00000 -0.00001 -0.00001 1.91252 A11 2.27621 0.00000 0.00000 0.00001 0.00001 2.27622 A12 1.89171 0.00000 0.00003 -0.00002 0.00001 1.89173 A13 1.86320 0.00000 -0.00002 0.00001 -0.00001 1.86318 A14 1.92742 0.00000 -0.00004 0.00001 -0.00003 1.92739 A15 1.95604 0.00000 -0.00003 0.00001 -0.00002 1.95602 A16 1.85251 0.00000 0.00006 0.00000 0.00006 1.85257 A17 2.11253 0.00000 0.00000 0.00001 0.00001 2.11254 A18 2.05144 0.00000 0.00000 -0.00001 -0.00001 2.05143 A19 2.08702 0.00000 0.00000 0.00000 0.00000 2.08702 A20 2.07873 0.00000 0.00000 0.00000 0.00000 2.07873 A21 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A22 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A23 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A24 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A25 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 D1 -2.77652 0.00000 -0.00019 0.00006 -0.00013 -2.77665 D2 1.31828 0.00000 -0.00019 0.00006 -0.00013 1.31815 D3 -0.72357 0.00000 -0.00015 0.00009 -0.00006 -0.72363 D4 1.33585 0.00000 -0.00018 0.00007 -0.00011 1.33574 D5 -0.85253 0.00000 -0.00018 0.00007 -0.00011 -0.85264 D6 -2.89439 0.00000 -0.00013 0.00009 -0.00004 -2.89443 D7 -0.62288 0.00000 -0.00024 0.00004 -0.00020 -0.62308 D8 -2.81126 -0.00001 -0.00024 0.00004 -0.00020 -2.81147 D9 1.43007 0.00000 -0.00020 0.00006 -0.00013 1.42993 D10 0.24882 0.00000 -0.00003 0.00000 -0.00003 0.24879 D11 2.41788 0.00000 -0.00003 0.00000 -0.00003 2.41784 D12 1.35288 0.00000 -0.00001 -0.00003 -0.00003 1.35284 D13 -1.77893 0.00000 -0.00004 -0.00003 -0.00007 -1.77900 D14 1.23446 0.00000 -0.00002 -0.00001 -0.00003 1.23443 D15 -3.05985 0.00000 0.00005 -0.00001 0.00004 -3.05981 D16 -0.97244 0.00000 -0.00002 -0.00001 -0.00003 -0.97247 D17 1.01644 0.00000 0.00005 -0.00001 0.00004 1.01648 D18 1.09710 0.00000 -0.00004 0.00001 -0.00003 1.09707 D19 -3.04696 0.00000 -0.00006 0.00000 -0.00006 -3.04702 D20 -1.05808 0.00000 0.00001 -0.00001 0.00001 -1.05808 D21 -0.83954 0.00000 -0.00002 0.00002 0.00000 -0.83953 D22 2.37598 0.00000 -0.00002 0.00002 0.00000 2.37598 D23 -2.90099 0.00000 -0.00005 0.00001 -0.00003 -2.90102 D24 0.31453 0.00000 -0.00005 0.00001 -0.00003 0.31449 D25 0.16508 0.00000 -0.00004 0.00002 -0.00003 0.16506 D26 -3.04805 0.00000 -0.00004 0.00002 -0.00003 -3.04808 D27 -0.07314 0.00000 -0.00001 0.00000 -0.00001 -0.07315 D28 3.14014 0.00000 -0.00001 0.00000 -0.00001 3.14013 D29 -3.11852 0.00000 -0.00003 0.00002 0.00000 -3.11853 D30 3.05961 0.00000 0.00004 -0.00001 0.00003 3.05964 D31 -0.06466 0.00000 0.00002 0.00001 0.00002 -0.06463 D32 -3.13713 0.00000 0.00001 0.00001 0.00002 -3.13712 D33 3.14100 0.00000 0.00001 0.00000 0.00001 3.14100 D34 -0.00320 0.00000 0.00002 0.00001 0.00003 -0.00317 D35 3.11660 0.00000 0.00002 -0.00002 0.00000 3.11661 D36 -0.04111 0.00000 0.00002 -0.00002 0.00000 -0.04111 D37 -3.13727 0.00000 -0.00001 -0.00001 -0.00002 -3.13729 D38 0.02045 0.00000 -0.00001 -0.00001 -0.00002 0.02043 D39 3.06325 0.00000 -0.00047 -0.00006 -0.00053 3.06272 D40 -0.09442 0.00000 -0.00047 -0.00006 -0.00053 -0.09495 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.658239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) 32.005 -DE/DX = 0.0 ! ! Y1 R(1,-2) 3.962 -DE/DX = 0.0 ! ! Z1 R(1,-3) 0.136 -DE/DX = 0.0 ! ! X2 R(2,-1) 31.939 -DE/DX = 0.0 ! ! Y2 R(2,-2) 2.543 -DE/DX = 0.0 ! ! Z2 R(2,-3) 0.469 -DE/DX = 0.0 ! ! X3 R(3,-1) 30.886 -DE/DX = 0.0 ! ! Y3 R(3,-2) 1.781 -DE/DX = 0.0 ! ! Z3 R(3,-3) -0.329 -DE/DX = 0.0 ! ! X4 R(4,-1) 30.5411 -DE/DX = 0.0 ! ! Y4 R(4,-2) 0.6246 -DE/DX = 0.0 ! ! Z4 R(4,-3) 0.0278 -DE/DX = 0.0 ! ! X5 R(5,-1) 31.729 -DE/DX = 0.0 ! ! Y5 R(5,-2) 2.38 -DE/DX = 0.0 ! ! Z5 R(5,-3) 1.981 -DE/DX = 0.0 ! ! X6 R(6,-1) 32.737 -DE/DX = 0.0 ! ! Y6 R(6,-2) 3.161 -DE/DX = 0.0 ! ! Z6 R(6,-3) 2.8 -DE/DX = 0.0 ! ! X7 R(7,-1) 32.659 -DE/DX = 0.0 ! ! Y7 R(7,-2) 4.544 -DE/DX = 0.0 ! ! Z7 R(7,-3) 2.898 -DE/DX = 0.0 ! ! X8 R(8,-1) 33.815 -DE/DX = 0.0 ! ! Y8 R(8,-2) 2.529 -DE/DX = 0.0 ! ! Z8 R(8,-3) 3.403 -DE/DX = 0.0 ! ! X9 R(9,-1) 33.63 -DE/DX = 0.0 ! ! Y9 R(9,-2) 5.275 -DE/DX = 0.0 ! ! Z9 R(9,-3) 3.575 -DE/DX = 0.0 ! ! X10 R(10,-1) 34.798 -DE/DX = 0.0 ! ! Y10 R(10,-2) 3.256 -DE/DX = 0.0 ! ! Z10 R(10,-3) 4.078 -DE/DX = 0.0 ! ! X11 R(11,-1) 34.697 -DE/DX = 0.0 ! ! Y11 R(11,-2) 4.623 -DE/DX = 0.0 ! ! Z11 R(11,-3) 4.157 -DE/DX = 0.0 ! ! X12 R(12,-1) 35.674 -DE/DX = 0.0 ! ! Y12 R(12,-2) 5.347 -DE/DX = 0.0 ! ! Z12 R(12,-3) 4.803 -DE/DX = 0.0 ! ! R1 R(1,21) 1.0048 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0063 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0207 -DE/DX = 0.0 ! ! R4 R(2,20) 1.0849 -DE/DX = 0.0 ! ! R5 R(3,24) 1.2385 -DE/DX = 0.0 ! ! R6 R(5,13) 1.0882 -DE/DX = 0.0 ! ! R7 R(5,14) 1.079 -DE/DX = 0.0 ! ! R8 R(7,15) 1.0763 -DE/DX = 0.0 ! ! R9 R(8,16) 1.0754 -DE/DX = 0.0 ! ! R10 R(9,17) 1.0744 -DE/DX = 0.0 ! ! R11 R(10,18) 1.0763 -DE/DX = 0.0 ! ! R12 R(12,19) 0.9467 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.8819 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.4918 -DE/DX = 0.0 ! ! A3 A(2,1,23) 103.9784 -DE/DX = 0.0 ! ! A4 A(21,1,22) 109.3956 -DE/DX = 0.0 ! ! A5 A(21,1,23) 112.9905 -DE/DX = 0.0 ! ! A6 A(22,1,23) 104.6583 -DE/DX = 0.0 ! ! A7 A(1,2,20) 105.3114 -DE/DX = 0.0 ! ! A8 A(3,2,20) 107.7773 -DE/DX = 0.0 ! ! A9 A(5,2,20) 108.9224 -DE/DX = 0.0 ! ! A10 A(2,3,24) 109.5799 -DE/DX = 0.0 ! ! A11 A(4,3,24) 130.4171 -DE/DX = 0.0 ! ! A12 A(2,5,13) 108.3873 -DE/DX = 0.0 ! ! A13 A(2,5,14) 106.7532 -DE/DX = 0.0 ! ! A14 A(6,5,13) 110.433 -DE/DX = 0.0 ! ! A15 A(6,5,14) 112.0729 -DE/DX = 0.0 ! ! A16 A(13,5,14) 106.141 -DE/DX = 0.0 ! ! A17 A(6,7,15) 121.0392 -DE/DX = 0.0 ! ! A18 A(9,7,15) 117.5387 -DE/DX = 0.0 ! ! A19 A(6,8,16) 119.5774 -DE/DX = 0.0 ! ! A20 A(10,8,16) 119.1024 -DE/DX = 0.0 ! ! A21 A(7,9,17) 121.0008 -DE/DX = 0.0 ! ! A22 A(11,9,17) 119.1974 -DE/DX = 0.0 ! ! A23 A(8,10,18) 119.7829 -DE/DX = 0.0 ! ! A24 A(11,10,18) 120.5924 -DE/DX = 0.0 ! ! A25 A(11,12,19) 110.012 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -159.0831 -DE/DX = 0.0 ! ! D2 D(21,1,2,5) 75.5319 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) -41.4576 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 76.5384 -DE/DX = 0.0 ! ! D5 D(22,1,2,5) -48.8466 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) -165.8362 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -35.6886 -DE/DX = 0.0 ! ! D8 D(23,1,2,5) -161.0736 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) 81.9369 -DE/DX = 0.0 ! ! D10 D(1,2,3,24) 14.2566 -DE/DX = 0.0 ! ! D11 D(5,2,3,24) 138.5341 -DE/DX = 0.0 ! ! D12 D(20,2,3,4) 77.5142 -DE/DX = 0.0 ! ! D13 D(20,2,3,24) -101.9251 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) 70.7291 -DE/DX = 0.0 ! ! D15 D(1,2,5,14) -175.3165 -DE/DX = 0.0 ! ! D16 D(3,2,5,13) -55.7167 -DE/DX = 0.0 ! ! D17 D(3,2,5,14) 58.2377 -DE/DX = 0.0 ! ! D18 D(20,2,5,6) 62.8594 -DE/DX = 0.0 ! ! D19 D(20,2,5,13) -174.5779 -DE/DX = 0.0 ! ! D20 D(20,2,5,14) -60.6235 -DE/DX = 0.0 ! ! D21 D(13,5,6,7) -48.1018 -DE/DX = 0.0 ! ! D22 D(13,5,6,8) 136.1336 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) -166.2143 -DE/DX = 0.0 ! ! D24 D(14,5,6,8) 18.0211 -DE/DX = 0.0 ! ! D25 D(5,6,7,15) 9.4586 -DE/DX = 0.0 ! ! D26 D(8,6,7,15) -174.6405 -DE/DX = 0.0 ! ! D27 D(5,6,8,16) -4.1905 -DE/DX = 0.0 ! ! D28 D(7,6,8,16) 179.9169 -DE/DX = 0.0 ! ! D29 D(6,7,9,17) -178.6781 -DE/DX = 0.0 ! ! D30 D(15,7,9,11) 175.3028 -DE/DX = 0.0 ! ! D31 D(15,7,9,17) -3.7045 -DE/DX = 0.0 ! ! D32 D(6,8,10,18) -179.7445 -DE/DX = 0.0 ! ! D33 D(16,8,10,11) 179.9658 -DE/DX = 0.0 ! ! D34 D(16,8,10,18) -0.1832 -DE/DX = 0.0 ! ! D35 D(17,9,11,10) 178.5683 -DE/DX = 0.0 ! ! D36 D(17,9,11,12) -2.3555 -DE/DX = 0.0 ! ! D37 D(18,10,11,9) -179.7523 -DE/DX = 0.0 ! ! D38 D(18,10,11,12) 1.1715 -DE/DX = 0.0 ! ! D39 D(9,11,12,19) 175.5111 -DE/DX = 0.0 ! ! D40 D(10,11,12,19) -5.4096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 32.005000 3.962000 0.136000 2 6 0 31.939000 2.543000 0.469000 3 6 0 30.886000 1.781000 -0.329000 4 8 0 30.541095 0.624578 0.027790 5 6 0 31.729000 2.380000 1.981000 6 6 0 32.737000 3.161000 2.800000 7 6 0 32.659000 4.544000 2.898000 8 6 0 33.815000 2.529000 3.403000 9 6 0 33.630000 5.275000 3.575000 10 6 0 34.798000 3.256000 4.078000 11 6 0 34.697000 4.623000 4.157000 12 8 0 35.674000 5.347000 4.803000 13 1 0 30.716239 2.696194 2.222954 14 1 0 31.770553 1.321966 2.188501 15 1 0 31.803172 5.079446 2.524674 16 1 0 33.902742 1.458697 3.345776 17 1 0 33.555045 6.342876 3.666647 18 1 0 35.625949 2.740707 4.533352 19 1 0 36.297864 4.760739 5.207062 20 1 0 32.911007 2.140902 0.203439 21 1 0 32.875018 4.398347 0.385487 22 1 0 31.243782 4.473609 0.549943 23 1 0 31.818854 3.988742 -0.867273 24 8 0 30.511826 2.470778 -1.287225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459043 0.000000 3 C 2.495024 1.525207 0.000000 4 O 3.645972 2.414363 1.258400 0.000000 5 C 2.446002 1.535192 2.530919 2.882300 0.000000 6 C 2.876512 2.540136 3.888604 4.352078 1.515515 7 C 2.897427 3.228381 4.603393 5.299575 2.527585 8 C 4.000360 3.482517 4.802746 5.073196 2.528968 9 C 4.023843 4.468841 5.914287 6.614413 3.812566 10 C 4.882484 4.659091 6.074621 6.438154 3.818841 11 C 4.883874 5.053148 6.536427 7.092905 4.309878 12 O 6.095956 6.371514 7.872657 8.452847 5.685930 13 H 2.760172 2.143588 2.716407 3.023411 1.088212 14 H 3.352238 2.115651 2.707574 2.581974 1.078990 15 H 2.644841 3.267691 4.456950 5.260524 2.754649 16 H 4.491170 3.647990 4.765353 4.796400 2.727007 17 H 4.531741 5.222605 6.625685 7.417824 4.677631 18 H 5.825764 5.491050 6.857887 7.115745 4.672346 19 H 6.691960 6.809353 8.295486 8.779127 6.078644 20 H 2.035140 1.084898 2.124541 2.818967 2.148029 21 H 1.004775 2.079764 3.364103 4.451570 2.816513 22 H 1.006253 2.053565 2.854941 3.947335 2.581968 23 H 1.020746 1.972367 2.456436 3.708289 3.272428 24 O 2.545365 2.264148 1.238545 2.266843 3.488703 6 7 8 9 10 6 C 0.000000 7 C 1.388660 0.000000 8 C 1.387486 2.377306 0.000000 9 C 2.422204 1.391234 2.757594 0.000000 10 C 2.426938 2.761642 1.396583 2.386125 0.000000 11 C 2.796514 2.396824 2.394008 1.379245 1.373001 12 O 4.173317 3.655689 3.654724 2.385603 2.380185 13 H 2.152325 2.764850 3.320057 4.119256 4.518335 14 H 2.165640 3.416757 2.666777 4.583274 4.059080 15 H 2.151343 1.076344 3.365068 2.116300 3.834941 16 H 2.134165 3.356559 1.075417 3.832897 2.137273 17 H 3.397736 2.151667 3.831806 1.074419 3.353051 18 H 3.395170 3.837842 2.145239 3.365248 1.076277 19 H 4.586160 4.315098 3.794721 3.169477 2.405953 20 H 2.795176 3.619260 3.347389 4.659071 4.451563 21 H 2.716606 2.525985 3.671976 3.392862 4.317113 22 H 3.002565 2.742475 4.304951 3.935382 5.153855 23 H 3.870018 3.897619 4.934641 4.966739 5.819617 24 O 4.704595 5.140498 5.736947 6.420896 6.911838 11 12 13 14 15 11 C 0.000000 12 O 1.376961 0.000000 13 H 4.826963 6.185693 0.000000 14 H 4.830725 6.186550 1.732416 0.000000 15 H 3.353666 4.499518 2.636731 3.772629 0.000000 16 H 3.361806 4.514394 3.598045 2.429858 4.265234 17 H 2.121905 2.602506 4.841628 5.529815 2.443239 18 H 2.132514 2.620646 5.426340 4.730246 4.911020 19 H 1.919470 0.946665 6.657460 6.436879 5.243952 20 H 4.998122 6.250533 3.033776 2.431411 3.905185 21 H 4.194568 5.314947 3.306650 3.732937 2.487744 22 H 4.995788 6.203075 2.497293 3.590990 2.139981 23 H 5.824889 6.989922 3.526464 4.056079 3.563030 24 O 7.196341 8.485961 3.523345 3.871025 4.796175 16 17 18 19 20 16 H 0.000000 17 H 4.907041 0.000000 18 H 2.454247 4.244460 0.000000 19 H 4.483801 3.521234 2.232910 0.000000 20 H 3.364999 5.483172 5.145757 6.585635 0.000000 21 H 4.296634 3.874227 5.245967 5.924085 2.265060 22 H 4.896574 4.306964 6.170404 6.878586 2.888118 23 H 5.337930 5.395622 6.724456 7.586504 2.398695 24 O 5.829864 6.985354 7.752820 8.994327 2.843759 21 22 23 24 21 H 0.000000 22 H 1.641231 0.000000 23 H 1.688984 1.604464 0.000000 24 O 3.478241 2.814654 2.046679 0.000000 Stoichiometry C9H11NO3 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.459605 -1.451963 -0.441488 2 6 0 1.828444 -0.041363 -0.386976 3 6 0 3.314924 0.187587 -0.133567 4 8 0 3.728970 1.330410 0.192150 5 6 0 0.960661 0.675944 0.656689 6 6 0 -0.521265 0.431792 0.454026 7 6 0 -1.091561 -0.795560 0.765066 8 6 0 -1.333728 1.394388 -0.127720 9 6 0 -2.432359 -1.055706 0.500272 10 6 0 -2.678681 1.138754 -0.403756 11 6 0 -3.215667 -0.084804 -0.088026 12 8 0 -4.535582 -0.350033 -0.376987 13 1 0 1.268625 0.343611 1.646092 14 1 0 1.210203 1.724213 0.601203 15 1 0 -0.533603 -1.548628 1.294301 16 1 0 -0.921682 2.355421 -0.379026 17 1 0 -2.875121 -1.999126 0.761608 18 1 0 -3.285401 1.902119 -0.859317 19 1 0 -4.956897 0.429000 -0.711314 20 1 0 1.595281 0.353915 -1.370029 21 1 0 0.594623 -1.627998 -0.921478 22 1 0 1.420204 -1.858518 0.478135 23 1 0 2.261316 -1.899387 -0.887575 24 8 0 3.934188 -0.870010 -0.312443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244870 0.3534504 0.3241300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61146 -20.46762 -20.45609 -15.72301 -11.32542 Alpha occ. eigenvalues -- -11.30998 -11.29600 -11.27238 -11.26630 -11.26452 Alpha occ. eigenvalues -- -11.26081 -11.26017 -11.25301 -1.42228 -1.37644 Alpha occ. eigenvalues -- -1.32951 -1.23532 -1.18844 -1.09054 -1.05174 Alpha occ. eigenvalues -- -1.02044 -0.91483 -0.88194 -0.83721 -0.82832 Alpha occ. eigenvalues -- -0.79710 -0.76126 -0.73910 -0.70037 -0.67534 Alpha occ. eigenvalues -- -0.66699 -0.64014 -0.62055 -0.60976 -0.60530 Alpha occ. eigenvalues -- -0.58638 -0.57388 -0.55372 -0.54975 -0.52564 Alpha occ. eigenvalues -- -0.52035 -0.50541 -0.49177 -0.37831 -0.37213 Alpha occ. eigenvalues -- -0.36578 -0.35080 -0.33647 Alpha virt. eigenvalues -- 0.10013 0.12908 0.14966 0.18696 0.20330 Alpha virt. eigenvalues -- 0.23204 0.24083 0.24645 0.26948 0.28063 Alpha virt. eigenvalues -- 0.28727 0.30419 0.32652 0.33736 0.34336 Alpha virt. eigenvalues -- 0.38107 0.39824 0.40799 0.43373 0.47262 Alpha virt. eigenvalues -- 0.48296 0.49762 0.51096 0.52846 0.56703 Alpha virt. eigenvalues -- 0.62452 0.67024 0.69119 0.69855 0.71940 Alpha virt. eigenvalues -- 0.72687 0.73218 0.76404 0.78794 0.79496 Alpha virt. eigenvalues -- 0.80517 0.81030 0.82914 0.84111 0.85149 Alpha virt. eigenvalues -- 0.86596 0.87897 0.88775 0.90223 0.90888 Alpha virt. eigenvalues -- 0.93939 0.94667 0.97159 0.99940 1.00139 Alpha virt. eigenvalues -- 1.04028 1.05573 1.05871 1.07181 1.08711 Alpha virt. eigenvalues -- 1.09313 1.10490 1.12249 1.13224 1.13291 Alpha virt. eigenvalues -- 1.14047 1.16118 1.17222 1.18346 1.19099 Alpha virt. eigenvalues -- 1.20911 1.21668 1.22764 1.23858 1.25663 Alpha virt. eigenvalues -- 1.29552 1.30560 1.33360 1.33435 1.37534 Alpha virt. eigenvalues -- 1.41029 1.42267 1.44515 1.45417 1.48062 Alpha virt. eigenvalues -- 1.49929 1.51509 1.53792 1.56124 1.58156 Alpha virt. eigenvalues -- 1.61510 1.64961 1.65198 1.70320 1.71597 Alpha virt. eigenvalues -- 1.74913 1.76950 1.79072 1.82417 1.83298 Alpha virt. eigenvalues -- 1.89963 1.94904 2.00963 2.02207 2.02969 Alpha virt. eigenvalues -- 2.06494 2.08565 2.09107 2.10600 2.12229 Alpha virt. eigenvalues -- 2.13002 2.17562 2.19030 2.19653 2.20824 Alpha virt. eigenvalues -- 2.24162 2.25094 2.26630 2.28326 2.29175 Alpha virt. eigenvalues -- 2.29484 2.31919 2.36076 2.37205 2.38071 Alpha virt. eigenvalues -- 2.40002 2.42385 2.44182 2.45544 2.50413 Alpha virt. eigenvalues -- 2.56623 2.57939 2.60231 2.61030 2.65330 Alpha virt. eigenvalues -- 2.66987 2.68161 2.73793 2.74917 2.77874 Alpha virt. eigenvalues -- 2.80833 2.82554 2.89008 2.91284 2.92711 Alpha virt. eigenvalues -- 2.94687 2.97709 2.99700 3.01312 3.09007 Alpha virt. eigenvalues -- 3.12850 3.15675 3.23167 3.25274 3.29062 Alpha virt. eigenvalues -- 3.30033 3.34718 3.43654 3.48450 3.58056 Alpha virt. eigenvalues -- 3.80529 4.20249 4.34261 4.39179 4.50976 Alpha virt. eigenvalues -- 4.52990 4.59082 4.65387 4.74608 4.80031 Alpha virt. eigenvalues -- 4.85892 4.90500 5.04754 5.17190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.087396 0.073760 -0.028338 0.001783 -0.065798 -0.004336 2 C 0.073760 5.635788 0.258933 -0.116793 0.303700 -0.065665 3 C -0.028338 0.258933 3.944490 0.540154 -0.035018 0.004334 4 O 0.001783 -0.116793 0.540154 8.340105 0.007466 0.000716 5 C -0.065798 0.303700 -0.035018 0.007466 5.224572 0.256868 6 C -0.004336 -0.065665 0.004334 0.000716 0.256868 4.956877 7 C -0.017231 -0.005695 -0.000114 -0.000004 -0.048809 0.529225 8 C 0.000358 -0.001437 -0.000019 -0.000013 -0.033925 0.582564 9 C -0.000703 -0.000010 -0.000002 0.000000 0.002911 -0.049440 10 C 0.000015 -0.000162 -0.000001 0.000000 0.004147 -0.047305 11 C 0.000025 0.000044 0.000000 0.000000 0.000099 -0.026286 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 13 H -0.001800 -0.049510 -0.001040 0.000984 0.407740 -0.053938 14 H 0.003779 -0.032038 -0.001361 0.009617 0.399810 -0.039859 15 H -0.000968 0.000101 -0.000025 0.000002 -0.000008 -0.039965 16 H 0.000007 0.000169 -0.000004 0.000000 -0.002065 -0.029000 17 H -0.000008 0.000000 0.000000 0.000000 -0.000081 0.002060 18 H 0.000000 0.000002 0.000000 0.000000 -0.000099 0.002086 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 20 H -0.045981 0.390681 -0.013197 0.001432 -0.036025 -0.003046 21 H 0.300569 -0.018714 0.001386 -0.000032 -0.003398 0.005880 22 H 0.303793 -0.021739 0.000715 0.000015 -0.002322 -0.002383 23 H 0.260205 -0.034758 0.000020 0.000790 0.005651 -0.000117 24 O -0.024298 -0.153875 0.506516 -0.076169 0.001155 -0.000120 7 8 9 10 11 12 1 N -0.017231 0.000358 -0.000703 0.000015 0.000025 0.000000 2 C -0.005695 -0.001437 -0.000010 -0.000162 0.000044 0.000000 3 C -0.000114 -0.000019 -0.000002 -0.000001 0.000000 0.000000 4 O -0.000004 -0.000013 0.000000 0.000000 0.000000 0.000000 5 C -0.048809 -0.033925 0.002911 0.004147 0.000099 0.000000 6 C 0.529225 0.582564 -0.049440 -0.047305 -0.026286 0.000015 7 C 5.032084 -0.038822 0.533779 -0.039770 -0.036513 0.002373 8 C -0.038822 4.908397 -0.035273 0.497277 -0.032187 0.004303 9 C 0.533779 -0.035273 4.937341 -0.057374 0.584250 -0.042897 10 C -0.039770 0.497277 -0.057374 5.067175 0.554609 -0.059990 11 C -0.036513 -0.032187 0.584250 0.554609 4.360966 0.265709 12 O 0.002373 0.004303 -0.042897 -0.059990 0.265709 8.333664 13 H -0.000026 0.000931 0.000164 -0.000057 -0.000008 0.000000 14 H 0.002338 -0.001128 -0.000029 0.000210 -0.000013 0.000000 15 H 0.377845 0.002308 -0.022768 0.000337 0.001520 -0.000044 16 H 0.003186 0.378695 0.000201 -0.025441 0.001185 -0.000041 17 H -0.029895 -0.000111 0.375100 0.003970 -0.024888 -0.000347 18 H 0.000205 -0.020681 0.002809 0.376991 -0.035850 -0.003189 19 H -0.000163 0.000526 0.003860 0.001657 -0.029814 0.267994 20 H 0.000516 0.001560 -0.000020 -0.000025 -0.000010 0.000000 21 H 0.008743 -0.000031 0.000763 -0.000125 -0.000092 0.000000 22 H 0.001882 0.000028 0.000061 0.000000 -0.000003 0.000000 23 H 0.000336 -0.000008 -0.000001 -0.000001 0.000000 0.000000 24 O -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 N -0.001800 0.003779 -0.000968 0.000007 -0.000008 0.000000 2 C -0.049510 -0.032038 0.000101 0.000169 0.000000 0.000002 3 C -0.001040 -0.001361 -0.000025 -0.000004 0.000000 0.000000 4 O 0.000984 0.009617 0.000002 0.000000 0.000000 0.000000 5 C 0.407740 0.399810 -0.000008 -0.002065 -0.000081 -0.000099 6 C -0.053938 -0.039859 -0.039965 -0.029000 0.002060 0.002086 7 C -0.000026 0.002338 0.377845 0.003186 -0.029895 0.000205 8 C 0.000931 -0.001128 0.002308 0.378695 -0.000111 -0.020681 9 C 0.000164 -0.000029 -0.022768 0.000201 0.375100 0.002809 10 C -0.000057 0.000210 0.000337 -0.025441 0.003970 0.376991 11 C -0.000008 -0.000013 0.001520 0.001185 -0.024888 -0.035850 12 O 0.000000 0.000000 -0.000044 -0.000041 -0.000347 -0.003189 13 H 0.501341 -0.012773 0.001074 -0.000040 -0.000002 0.000002 14 H -0.012773 0.416226 -0.000048 0.002005 0.000001 -0.000004 15 H 0.001074 -0.000048 0.487350 -0.000126 -0.001637 0.000012 16 H -0.000040 0.002005 -0.000126 0.447028 0.000010 -0.001463 17 H -0.000002 0.000001 -0.001637 0.000010 0.446860 -0.000109 18 H 0.000002 -0.000004 0.000012 -0.001463 -0.000109 0.464892 19 H 0.000000 0.000000 0.000003 -0.000008 -0.000132 0.004228 20 H 0.003943 -0.001008 0.000000 0.000104 0.000000 0.000001 21 H 0.000289 -0.000087 -0.001296 -0.000003 0.000007 0.000000 22 H 0.004200 0.000036 0.003221 -0.000001 -0.000006 0.000000 23 H -0.000124 -0.000104 0.000114 0.000001 0.000000 0.000000 24 O 0.000460 0.000255 -0.000007 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 N 0.000000 -0.045981 0.300569 0.303793 0.260205 -0.024298 2 C 0.000000 0.390681 -0.018714 -0.021739 -0.034758 -0.153875 3 C 0.000000 -0.013197 0.001386 0.000715 0.000020 0.506516 4 O 0.000000 0.001432 -0.000032 0.000015 0.000790 -0.076169 5 C 0.000000 -0.036025 -0.003398 -0.002322 0.005651 0.001155 6 C 0.000001 -0.003046 0.005880 -0.002383 -0.000117 -0.000120 7 C -0.000163 0.000516 0.008743 0.001882 0.000336 -0.000009 8 C 0.000526 0.001560 -0.000031 0.000028 -0.000008 0.000000 9 C 0.003860 -0.000020 0.000763 0.000061 -0.000001 0.000000 10 C 0.001657 -0.000025 -0.000125 0.000000 -0.000001 0.000000 11 C -0.029814 -0.000010 -0.000092 -0.000003 0.000000 0.000000 12 O 0.267994 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.003943 0.000289 0.004200 -0.000124 0.000460 14 H 0.000000 -0.001008 -0.000087 0.000036 -0.000104 0.000255 15 H 0.000003 0.000000 -0.001296 0.003221 0.000114 -0.000007 16 H -0.000008 0.000104 -0.000003 -0.000001 0.000001 0.000000 17 H -0.000132 0.000000 0.000007 -0.000006 0.000000 0.000000 18 H 0.004228 0.000001 0.000000 0.000000 0.000000 0.000000 19 H 0.290853 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.474605 -0.001804 0.004136 -0.001485 -0.000062 21 H 0.000000 -0.001804 0.279437 -0.009339 -0.005830 0.000723 22 H 0.000000 0.004136 -0.009339 0.285597 -0.009458 0.003873 23 H 0.000000 -0.001485 -0.005830 -0.009458 0.258855 0.051753 24 O 0.000000 -0.000062 0.000723 0.003873 0.051753 8.435499 Mulliken charges: 1 1 N -0.842229 2 C -0.162780 3 C 0.822570 4 O -0.710051 5 C -0.386570 6 C 0.020834 7 C -0.275459 8 C -0.213313 9 C -0.232723 10 C -0.276138 11 C 0.417257 12 O -0.767550 13 H 0.198192 14 H 0.254175 15 H 0.193004 16 H 0.225603 17 H 0.229208 18 H 0.210169 19 H 0.460995 20 H 0.225684 21 H 0.442955 22 H 0.437697 23 H 0.474163 24 O -0.745692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.512586 2 C 0.062904 3 C 0.822570 4 O -0.710051 5 C 0.065796 6 C 0.020834 7 C -0.082456 8 C 0.012290 9 C -0.003514 10 C -0.065970 11 C 0.417257 12 O -0.306555 24 O -0.745692 DipInt: DoE/N= T F RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Entering OneElI... OneElI was handed 33431116 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 ShPair: Thresh= 1.00D-13 NBox= 0 BxSize= 0.00D+00 RnKept= 1.70D+01 NSMCal= 2775 NSMKep= 2411 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 24. PRISM was handed 33213291 working-precision words and 2411 shell-pairs IPart= 0 NShTot= 2411 NBatch= 46 AvBLen= 52.4 PrSmSu: NxtVal= 25. Electronic moments (au): -96.00000000 -4.02834620 -1.44850075 -0.72714961 -2678.49123390 -403.28716978 -143.75255607 -13.22330399 1.54411568 -2.43466169 622.99708224 -70.44192119 -52.72532291 -210.67518337 33.66071626 801.84478484 39.24553518 33.18590922 15.43761670 -379.28324739 -134737.96819186 -3916.74456424 -755.97823660 -4089.13642047 -3096.09594607 302.68879258 77.61430698 37.12902510 51.87775659 -9273.49477310 -2921.70036182 -643.21904369 -413.53321577 75.63999943 -22.53033193 Electronic spatial extent (au): = 3225.5310 DipInt: DoE/N= F T RetVal/Mat= T F Init=T NMatP= 1 IDeriv=0 Min/MaxMlt= 0 4 Nuclear moments (au): 96.00000000 0.00000000 0.00000000 0.00000000 2585.42294889 352.39887223 89.27819523 0.00000000 0.00000000 0.00000000 -982.95174478 34.87065928 40.50266516 185.18952550 -9.93099003 -832.58674664 -24.87900575 -43.26565098 -23.90323299 389.53952597 123656.61093333 2696.40872654 267.40817551 3408.91784315 3375.19943277 -439.09065994 -88.63207095 -16.32056886 -38.47339156 7418.74697085 1407.74266959 361.05466769 254.86309675 -82.62355382 -3.04857699 Total moments (au): 0.00000000 -4.02834620 -1.44850075 -0.72714961 -93.06828501 -50.88829755 -54.47436084 -13.22330399 1.54411568 -2.43466169 -359.95466255 -35.57126191 -12.22265775 -25.48565787 23.72972622 -30.74196180 14.36652943 -10.07974175 -8.46561629 10.25627859 -11081.35725853 -1220.33583770 -488.57006108 -680.21857732 279.10348670 -136.40186736 -11.01776397 20.80845624 13.40436503 -1854.74780225 -1513.95769223 -282.16437601 -158.67011902 -6.98355439 -25.57890891 Traceless Quadrup. (au): -26.92463721 15.25535025 11.66928696 -13.22330399 1.54411568 -2.43466169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2390 Y= -3.6817 Z= -1.8482 Tot= 11.0367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.1800 YY= -68.4465 ZZ= -73.2699 XY= -17.7858 XZ= 2.0769 YZ= -3.2747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2146 YY= 20.5190 ZZ= 15.6956 XY= -17.7858 XZ= 2.0769 YZ= -3.2747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -256.2018 YYY= -25.3183 ZZZ= -8.6996 XYY= -18.1397 XXY= 16.8899 XXZ= -21.8809 XZZ= 10.2255 YZZ= -7.1744 YYZ= -6.0255 XYZ= 7.3000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4173.7702 YYYY= -459.6370 ZZZZ= -184.0189 XXXY= -256.2029 XXXZ= 105.1237 YYYX= -51.3755 YYYZ= -4.1498 ZZZX= 7.8375 ZZZY= 5.0487 XXYY= -698.5869 XXZZ= -570.2290 YYZZ= -106.2766 XXYZ= -59.7628 YYXZ= -2.6303 ZZXY= -9.6342 N-N= 7.729600088466D+02 E-N=-3.013871855969D+03 KE= 6.252740894186D+02 Entering OneElI... OneElI was handed 33453952 working-precision words. Calculate electrostatic properties NBasis = 217 MinDer = 0 MaxDer = 0 NGrid = 24 NMatD = 1 Requested accuracy = 0.1000D-12 PrtBox: NBox= 1 Levels= 1 BoxLen= 29.89 SMaxX= 16.80 Shift= 9.367178 3.777801 2.588980 Box 1 Number 0 centers from 1 to 74: ShPair: Thresh= 1.00D-13 NBox= 1 BxSize= 2.99D+01 RnKept= 1.57D+01 NSMCal= 2775 NSMKep= 2256 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 33251170 working-precision words and 2256 shell-pairs IPart= 0 NShTot= 54144 NBatch= 2256 AvBLen= 24.0 PrSmSu: NxtVal= 513. -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.013194 0.061671 -0.074865 2 Atom 0.319941 -0.472952 0.153011 3 Atom 0.122087 0.328968 -0.451054 4 Atom 1.114454 -0.747869 -0.366585 5 Atom -0.070303 0.088830 -0.018526 6 Atom 0.110020 0.094806 -0.204827 7 Atom 0.133690 0.087571 -0.221261 8 Atom 0.158463 0.107290 -0.265753 9 Atom 0.119810 0.066172 -0.185982 10 Atom 0.119672 0.065615 -0.185287 11 Atom -0.159232 0.317297 -0.158065 12 Atom -1.256262 -0.005332 1.261594 13 Atom 0.115729 0.107066 -0.222795 14 Atom 0.136880 -0.292073 0.155193 15 Atom 0.014027 -0.075604 0.061578 16 Atom 0.082194 -0.226343 0.144150 17 Atom 0.074582 -0.218570 0.143988 18 Atom -0.005972 -0.084413 0.090385 19 Atom 0.084556 -0.275861 0.191305 20 Atom 0.141726 0.076622 -0.218348 21 Atom -0.232639 0.175389 0.057251 22 Atom 0.195303 0.098975 -0.294278 23 Atom -0.096962 0.045766 0.051196 24 Atom 0.889826 -0.555970 -0.333857 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.054906 -0.084935 0.069275 2 Atom -0.137742 0.053491 -0.008138 3 Atom -0.034214 0.060490 0.194138 4 Atom -0.884942 -0.078496 -0.216006 5 Atom 0.027603 0.024377 -0.044559 6 Atom 0.022494 0.078236 -0.162219 7 Atom 0.099795 0.085793 -0.137200 8 Atom 0.027196 0.126753 -0.165106 9 Atom 0.046186 0.101246 -0.115758 10 Atom 0.066113 0.079162 -0.093800 11 Atom -0.041350 0.044989 -0.229787 12 Atom 0.450696 -0.955629 0.579731 13 Atom 0.043873 -0.112695 0.130598 14 Atom -0.093463 0.006884 0.023655 15 Atom 0.179916 -0.123334 0.170645 16 Atom -0.164731 0.037700 0.106835 17 Atom -0.173339 0.042555 0.112108 18 Atom 0.186461 -0.121808 0.152183 19 Atom 0.269373 -0.133369 0.234504 20 Atom 0.029388 -0.094392 0.144486 21 Atom -0.092675 -0.243631 -0.045468 22 Atom -0.014779 0.026937 0.214074 23 Atom 0.184802 0.181143 -0.104894 24 Atom 0.873300 0.336814 0.040317 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole Coupling Constant in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1324 0.636 0.227 0.212 0.4408 -0.1885 0.8776 1 N(14) Bbb -0.0155 0.074 0.026 0.025 0.7008 0.6832 -0.2052 Bcc 0.1479 -0.710 -0.253 -0.237 -0.5609 0.7055 0.4333 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Mar 17 19:25:49 2016, MaxMem= 33554432 cpu: 0.1 FitSet: NAtFit= 24 NAtPot= 24 NAtFrz= 0 MDM= 28 TotChg= 0.00000 Merz-Kollman atomic radii used. Atom Element Radius 1 7 1.50 2 6 1.50 3 6 1.50 4 8 1.40 5 6 1.50 6 6 1.50 7 6 1.50 8 6 1.50 9 6 1.50 10 6 1.50 11 6 1.50 12 8 1.40 13 1 1.20 14 1 1.20 15 1 1.20 16 1 1.20 17 1 1.20 18 1 1.20 19 1 1.20 20 1 1.20 21 1 1.20 22 1 1.20 23 1 1.20 24 8 1.40 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 1.459605 -1.451963 -0.441488 Atomic Center 2 is at 1.828444 -0.041363 -0.386976 Atomic Center 3 is at 3.314924 0.187587 -0.133567 Atomic Center 4 is at 3.728970 1.330410 0.192150 Atomic Center 5 is at 0.960661 0.675944 0.656689 Atomic Center 6 is at -0.521265 0.431792 0.454026 Atomic Center 7 is at -1.091561 -0.795560 0.765066 Atomic Center 8 is at -1.333728 1.394388 -0.127720 Atomic Center 9 is at -2.432359 -1.055706 0.500272 Atomic Center 10 is at -2.678681 1.138754 -0.403756 Atomic Center 11 is at -3.215667 -0.084804 -0.088026 Atomic Center 12 is at -4.535582 -0.350033 -0.376987 Atomic Center 13 is at 1.268625 0.343611 1.646092 Atomic Center 14 is at 1.210203 1.724213 0.601203 Atomic Center 15 is at -0.533603 -1.548628 1.294301 Atomic Center 16 is at -0.921682 2.355421 -0.379026 Atomic Center 17 is at -2.875121 -1.999126 0.761608 Atomic Center 18 is at -3.285401 1.902119 -0.859317 Atomic Center 19 is at -4.956897 0.429000 -0.711314 Atomic Center 20 is at 1.595281 0.353915 -1.370029 Atomic Center 21 is at 0.594623 -1.627998 -0.921478 Atomic Center 22 is at 1.420204 -1.858518 0.478135 Atomic Center 23 is at 2.261316 -1.899387 -0.887575 Atomic Center 24 is at 3.934188 -0.870010 -0.312443 ESP Fit Center 25 is at 0.714935 -3.415497 -0.441488 ESP Fit Center 26 is at 1.712732 -3.536652 -0.441488 ESP Fit Center 27 is at 1.200784 -3.252105 -1.491488 ESP Fit Center 28 is at 1.459605 -1.451963 -2.541488 ESP Fit Center 29 is at 3.314924 0.187587 1.966433 ESP Fit Center 30 is at 4.364924 0.187587 1.685086 ESP Fit Center 31 is at 2.789924 -0.721740 1.685086 ESP Fit Center 32 is at 3.839924 -0.721740 1.685086 ESP Fit Center 33 is at 4.364924 0.187587 -1.952221 ESP Fit Center 34 is at 3.839924 1.096914 -1.952221 ESP Fit Center 35 is at 3.314924 0.187587 -2.233567 ESP Fit Center 36 is at 3.728970 1.330410 2.152150 ESP Fit Center 37 is at 4.708970 1.330410 1.889560 ESP Fit Center 38 is at 4.218970 2.179115 1.889560 ESP Fit Center 39 is at 3.238970 2.179115 1.889560 ESP Fit Center 40 is at 2.748970 1.330410 1.889560 ESP Fit Center 41 is at 4.218970 0.481705 1.889560 ESP Fit Center 42 is at 5.426380 1.330410 1.172150 ESP Fit Center 43 is at 5.102203 2.328122 1.172150 ESP Fit Center 44 is at 4.253498 2.944743 1.172150 ESP Fit Center 45 is at 3.204441 2.944743 1.172150 ESP Fit Center 46 is at 5.102203 0.332697 1.172150 ESP Fit Center 47 is at 5.688970 1.330410 0.192150 ESP Fit Center 48 is at 5.426380 2.310410 0.192150 ESP Fit Center 49 is at 4.708970 3.027820 0.192150 ESP Fit Center 50 is at 3.728970 3.290410 0.192150 ESP Fit Center 51 is at 2.748970 3.027820 0.192150 ESP Fit Center 52 is at 5.426380 0.350410 0.192150 ESP Fit Center 53 is at 5.426380 1.330410 -0.787850 ESP Fit Center 54 is at 5.102203 2.328122 -0.787850 ESP Fit Center 55 is at 4.253498 2.944743 -0.787850 ESP Fit Center 56 is at 3.204441 2.944743 -0.787850 ESP Fit Center 57 is at 2.355736 2.328122 -0.787850 ESP Fit Center 58 is at 4.708970 1.330410 -1.505259 ESP Fit Center 59 is at 4.218970 2.179115 -1.505259 ESP Fit Center 60 is at 3.238970 2.179115 -1.505259 ESP Fit Center 61 is at 0.435661 1.585270 2.475342 ESP Fit Center 62 is at 2.490610 1.659182 1.706689 ESP Fit Center 63 is at -0.521265 0.431792 2.554026 ESP Fit Center 64 is at -1.046265 1.341118 2.272679 ESP Fit Center 65 is at -1.046265 -0.477535 -1.364628 ESP Fit Center 66 is at -1.091561 -0.795560 2.865066 ESP Fit Center 67 is at -0.566561 0.113766 2.583719 ESP Fit Center 68 is at -1.616561 0.113766 2.583719 ESP Fit Center 69 is at -2.141561 -0.795560 2.583719 ESP Fit Center 70 is at -1.616561 -1.704887 2.583719 ESP Fit Center 71 is at -2.282526 0.578886 1.815066 ESP Fit Center 72 is at -1.091561 -0.795560 -1.334934 ESP Fit Center 73 is at -0.808728 2.303715 1.690934 ESP Fit Center 74 is at -1.858728 2.303715 1.690934 ESP Fit Center 75 is at -2.383728 1.394388 1.690934 ESP Fit Center 76 is at -1.592550 3.194530 0.922280 ESP Fit Center 77 is at -2.524693 2.768835 0.922280 ESP Fit Center 78 is at -0.283728 1.394388 -1.946373 ESP Fit Center 79 is at -0.808728 0.485062 -1.946373 ESP Fit Center 80 is at -1.333728 1.394388 -2.227720 ESP Fit Center 81 is at -2.432359 -1.055706 2.600272 ESP Fit Center 82 is at -2.957359 -0.146379 2.318925 ESP Fit Center 83 is at -3.482359 -1.055706 2.318925 ESP Fit Center 84 is at -1.907359 -1.965033 2.318925 ESP Fit Center 85 is at -1.676863 -2.710011 -0.549728 ESP Fit Center 86 is at -1.382359 -1.055706 -1.318381 ESP Fit Center 87 is at -2.957359 -1.965033 -1.318381 ESP Fit Center 88 is at -1.907359 -1.965033 -1.318381 ESP Fit Center 89 is at -2.678681 1.138754 1.696244 ESP Fit Center 90 is at -3.203681 2.048080 1.414898 ESP Fit Center 91 is at -2.937502 2.938896 0.646244 ESP Fit Center 92 is at -3.869646 2.513200 0.646244 ESP Fit Center 93 is at -4.423666 1.651127 0.646244 ESP Fit Center 94 is at -1.628681 1.138754 -2.222409 ESP Fit Center 95 is at -2.153681 2.048080 -2.222409 ESP Fit Center 96 is at -3.203681 0.229427 -2.222409 ESP Fit Center 97 is at -2.153681 0.229427 -2.222409 ESP Fit Center 98 is at -2.678681 1.138754 -2.503756 ESP Fit Center 99 is at -2.690667 0.824523 1.730628 ESP Fit Center 100 is at -3.740667 0.824523 1.730628 ESP Fit Center 101 is at -4.265667 -0.084804 1.730628 ESP Fit Center 102 is at -4.406631 1.289643 0.961974 ESP Fit Center 103 is at -3.474488 -1.884946 -1.138026 ESP Fit Center 104 is at -2.690667 -0.994130 -1.906679 ESP Fit Center 105 is at -3.215667 -0.084804 -2.188026 ESP Fit Center 106 is at -4.535582 -0.350033 1.583013 ESP Fit Center 107 is at -5.025582 0.498672 1.320423 ESP Fit Center 108 is at -5.515582 -0.350033 1.320423 ESP Fit Center 109 is at -5.025582 -1.198738 1.320423 ESP Fit Center 110 is at -6.232991 -0.350033 0.603013 ESP Fit Center 111 is at -5.908815 -1.347745 0.603013 ESP Fit Center 112 is at -5.060110 -1.964366 0.603013 ESP Fit Center 113 is at -6.495582 -0.350033 -0.376987 ESP Fit Center 114 is at -6.232991 -1.330033 -0.376987 ESP Fit Center 115 is at -5.515582 -2.047443 -0.376987 ESP Fit Center 116 is at -4.535582 -2.310033 -0.376987 ESP Fit Center 117 is at -5.908815 -1.347745 -1.356987 ESP Fit Center 118 is at -5.060110 -1.964366 -1.356987 ESP Fit Center 119 is at -4.011053 -1.964366 -1.356987 ESP Fit Center 120 is at -5.025582 -1.198738 -2.074397 ESP Fit Center 121 is at -4.045582 -1.198738 -2.074397 ESP Fit Center 122 is at -4.535582 -0.350033 -2.336987 ESP Fit Center 123 is at 1.268625 0.343611 3.326092 ESP Fit Center 124 is at 2.256104 0.343611 3.005240 ESP Fit Center 125 is at 1.573773 1.282760 3.005240 ESP Fit Center 126 is at 0.469737 0.924037 3.005240 ESP Fit Center 127 is at 0.469737 -0.236815 3.005240 ESP Fit Center 128 is at 1.573773 -0.595537 3.005240 ESP Fit Center 129 is at 2.866400 0.343611 2.165240 ESP Fit Center 130 is at 2.492591 1.370641 2.165240 ESP Fit Center 131 is at 1.546076 -1.229890 2.165240 ESP Fit Center 132 is at 2.492591 -0.683419 2.165240 ESP Fit Center 133 is at 1.515351 2.663362 1.960352 ESP Fit Center 134 is at 0.411316 2.304639 1.960352 ESP Fit Center 135 is at 2.434170 2.751243 1.120352 ESP Fit Center 136 is at 1.487654 3.297714 1.120352 ESP Fit Center 137 is at 0.411316 3.107927 1.120352 ESP Fit Center 138 is at 1.487654 3.297714 0.082055 ESP Fit Center 139 is at 1.515351 2.663362 -0.757945 ESP Fit Center 140 is at -0.533603 -1.548628 2.974301 ESP Fit Center 141 is at 0.453876 -1.548628 2.653449 ESP Fit Center 142 is at -1.332490 -2.129053 2.653449 ESP Fit Center 143 is at -0.228455 -2.487776 2.653449 ESP Fit Center 144 is at -1.332490 -2.932341 1.813449 ESP Fit Center 145 is at -0.256152 -3.122129 1.813449 ESP Fit Center 146 is at 0.690364 -2.575658 1.813449 ESP Fit Center 147 is at -1.332490 -2.932341 0.775152 ESP Fit Center 148 is at -0.256152 -3.122129 0.775152 ESP Fit Center 149 is at -0.616535 3.294570 0.980123 ESP Fit Center 150 is at 0.302284 3.382451 0.140123 ESP Fit Center 151 is at -0.644232 3.928922 0.140123 ESP Fit Center 152 is at -1.720570 3.739135 0.140123 ESP Fit Center 153 is at 0.676093 2.355421 -0.898174 ESP Fit Center 154 is at 0.302284 3.382451 -0.898174 ESP Fit Center 155 is at -0.644232 3.928922 -0.898174 ESP Fit Center 156 is at -1.720570 3.739135 -0.898174 ESP Fit Center 157 is at 0.065797 2.355421 -1.738174 ESP Fit Center 158 is at -0.616535 3.294570 -1.738174 ESP Fit Center 159 is at -1.720570 2.935847 -1.738174 ESP Fit Center 160 is at -0.921682 2.355421 -2.059026 ESP Fit Center 161 is at -2.875121 -1.999126 2.441608 ESP Fit Center 162 is at -3.674008 -2.579552 2.120757 ESP Fit Center 163 is at -2.569973 -2.938275 2.120757 ESP Fit Center 164 is at -4.376538 -1.452655 1.280757 ESP Fit Center 165 is at -4.376538 -2.545597 1.280757 ESP Fit Center 166 is at -3.674008 -3.382840 1.280757 ESP Fit Center 167 is at -2.597670 -3.572627 1.280757 ESP Fit Center 168 is at -1.651154 -3.026156 1.280757 ESP Fit Center 169 is at -4.376538 -2.545597 0.242459 ESP Fit Center 170 is at -3.674008 -3.382840 0.242459 ESP Fit Center 171 is at -2.597670 -3.572627 0.242459 ESP Fit Center 172 is at -1.651154 -3.026156 0.242459 ESP Fit Center 173 is at -3.674008 -2.579552 -0.597541 ESP Fit Center 174 is at -2.569973 -2.938275 -0.597541 ESP Fit Center 175 is at -4.084288 2.482545 0.499832 ESP Fit Center 176 is at -3.007950 3.475620 -0.340168 ESP Fit Center 177 is at -4.084288 3.285833 -0.340168 ESP Fit Center 178 is at -4.786818 2.448590 -0.340168 ESP Fit Center 179 is at -3.007950 3.475620 -1.378465 ESP Fit Center 180 is at -4.084288 3.285833 -1.378465 ESP Fit Center 181 is at -4.786818 2.448590 -1.378465 ESP Fit Center 182 is at -2.980253 2.841268 -2.218465 ESP Fit Center 183 is at -4.084288 2.482545 -2.218465 ESP Fit Center 184 is at -4.084288 1.321694 -2.218465 ESP Fit Center 185 is at -3.285401 1.902119 -2.539317 ESP Fit Center 186 is at -4.651749 1.368148 0.647834 ESP Fit Center 187 is at -5.755785 1.009426 0.647834 ESP Fit Center 188 is at -5.755785 1.812714 -0.192166 ESP Fit Center 189 is at -6.458314 0.975471 -0.192166 ESP Fit Center 190 is at -5.755785 1.812714 -1.230463 ESP Fit Center 191 is at -6.458314 0.975471 -1.230463 ESP Fit Center 192 is at -6.458314 -0.117471 -1.230463 ESP Fit Center 193 is at -4.651749 1.368148 -2.070463 ESP Fit Center 194 is at -5.755785 1.009426 -2.070463 ESP Fit Center 195 is at -5.755785 -0.151426 -2.070463 ESP Fit Center 196 is at -4.956897 0.429000 -2.391314 ESP Fit Center 197 is at 2.819248 1.380945 -1.889178 ESP Fit Center 198 is at 1.872732 1.927416 -1.889178 ESP Fit Center 199 is at 0.796394 1.737629 -1.889178 ESP Fit Center 200 is at 0.093864 0.900386 -1.889178 ESP Fit Center 201 is at 0.093864 -0.192556 -1.889178 ESP Fit Center 202 is at 2.582761 0.353915 -2.729178 ESP Fit Center 203 is at 1.900429 1.293064 -2.729178 ESP Fit Center 204 is at 0.796394 0.934341 -2.729178 ESP Fit Center 205 is at 0.796394 -0.226510 -2.729178 ESP Fit Center 206 is at 1.900429 -0.585233 -2.729178 ESP Fit Center 207 is at 1.595281 0.353915 -3.050029 ESP Fit Center 208 is at -0.204265 -3.011712 -0.402330 ESP Fit Center 209 is at -0.906795 -1.081527 -1.440627 ESP Fit Center 210 is at -0.906795 -2.174469 -1.440627 ESP Fit Center 211 is at -0.204265 -3.011712 -1.440627 ESP Fit Center 212 is at -0.204265 -1.047572 -2.280627 ESP Fit Center 213 is at -0.204265 -2.208424 -2.280627 ESP Fit Center 214 is at 0.899771 -2.567147 -2.280627 ESP Fit Center 215 is at 0.594623 -1.627998 -2.601478 ESP Fit Center 216 is at 1.420204 -1.858518 2.158135 ESP Fit Center 217 is at 2.407683 -1.858518 1.837283 ESP Fit Center 218 is at 1.725351 -2.797667 1.837283 ESP Fit Center 219 is at 0.621316 -3.242232 0.997283 ESP Fit Center 220 is at 1.697654 -3.432019 0.997283 ESP Fit Center 221 is at 2.644170 -2.885548 0.997283 ESP Fit Center 222 is at 2.538766 -3.472888 -0.368427 ESP Fit Center 223 is at 3.485282 -2.926417 -0.368427 ESP Fit Center 224 is at 2.538766 -3.472888 -1.406724 ESP Fit Center 225 is at 3.485282 -2.926417 -1.406724 ESP Fit Center 226 is at 3.248795 -1.899387 -2.246724 ESP Fit Center 227 is at 2.566463 -0.960239 -2.246724 ESP Fit Center 228 is at 2.566463 -2.838536 -2.246724 ESP Fit Center 229 is at 2.261316 -1.899387 -2.567575 ESP Fit Center 230 is at 3.934188 -0.870010 1.647557 ESP Fit Center 231 is at 4.914188 -0.870010 1.384967 ESP Fit Center 232 is at 3.444188 -1.718715 1.384967 ESP Fit Center 233 is at 4.424188 -1.718715 1.384967 ESP Fit Center 234 is at 5.631597 -0.870010 0.667557 ESP Fit Center 235 is at 5.307421 0.127703 0.667557 ESP Fit Center 236 is at 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is at -0.053603 -2.380012 2.957069 ESP Fit Center 387 is at -1.047427 -3.130015 2.254301 ESP Fit Center 388 is at -0.019779 -3.130015 2.254301 ESP Fit Center 389 is at 0.811605 -2.525979 2.254301 ESP Fit Center 390 is at -0.533603 -3.468628 1.294301 ESP Fit Center 391 is at -0.441682 3.186806 1.283743 ESP Fit Center 392 is at -0.407859 3.936808 0.580974 ESP Fit Center 393 is at -1.435506 3.936808 0.580974 ESP Fit Center 394 is at 0.741086 3.315421 -0.379026 ESP Fit Center 395 is at 0.038318 4.018190 -0.379026 ESP Fit Center 396 is at -0.921682 4.275421 -0.379026 ESP Fit Center 397 is at -1.881682 4.018190 -0.379026 ESP Fit Center 398 is at 0.741086 2.355421 -1.339026 ESP Fit Center 399 is at 0.423526 3.332772 -1.339026 ESP Fit Center 400 is at -0.407859 3.936808 -1.339026 ESP Fit Center 401 is at -1.435506 3.936808 -1.339026 ESP Fit Center 402 is at 0.038318 2.355421 -2.041794 ESP Fit Center 403 is at -0.441682 3.186806 -2.041794 ESP Fit Center 404 is at -1.401682 3.186806 -2.041794 ESP Fit Center 405 is at -0.921682 2.355421 -2.299026 ESP Fit Center 406 is at -2.875121 -1.999126 2.681608 ESP Fit Center 407 is at -3.835121 -1.999126 2.424377 ESP Fit Center 408 is at -3.355121 -2.830510 2.424377 ESP Fit Center 409 is at -2.395121 -2.830510 2.424377 ESP Fit Center 410 is at -4.537890 -1.999126 1.721608 ESP Fit Center 411 is at -4.220329 -2.976477 1.721608 ESP Fit Center 412 is at -3.388945 -3.580513 1.721608 ESP Fit Center 413 is at -2.361297 -3.580513 1.721608 ESP Fit Center 414 is at -4.537890 -2.959126 0.761608 ESP Fit Center 415 is at -3.835121 -3.661895 0.761608 ESP Fit Center 416 is at -2.875121 -3.919126 0.761608 ESP Fit Center 417 is at -1.915121 -3.661895 0.761608 ESP Fit Center 418 is at -4.220329 -2.976477 -0.198392 ESP Fit Center 419 is at -3.388945 -3.580513 -0.198392 ESP Fit Center 420 is at -2.361297 -3.580513 -0.198392 ESP Fit Center 421 is at -3.355121 -2.830510 -0.901161 ESP Fit Center 422 is at -2.771577 3.483506 0.100683 ESP Fit Center 423 is at 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Fit Center 442 is at -5.470721 2.010387 -1.671314 ESP Fit Center 443 is at -6.302105 1.406351 -1.671314 ESP Fit Center 444 is at -6.619666 0.429000 -1.671314 ESP Fit Center 445 is at -4.476897 1.260384 -2.374083 ESP Fit Center 446 is at -5.436897 1.260384 -2.374083 ESP Fit Center 447 is at -5.916897 0.429000 -2.374083 ESP Fit Center 448 is at -4.956897 0.429000 -2.631314 ESP Fit Center 449 is at 1.595281 2.273915 -1.370029 ESP Fit Center 450 is at 2.940489 1.331266 -2.330029 ESP Fit Center 451 is at 2.109105 1.935302 -2.330029 ESP Fit Center 452 is at 1.081457 1.935302 -2.330029 ESP Fit Center 453 is at 0.250073 1.331266 -2.330029 ESP Fit Center 454 is at -0.067487 0.353915 -2.330029 ESP Fit Center 455 is at 2.555281 0.353915 -3.032798 ESP Fit Center 456 is at 2.075281 1.185300 -3.032798 ESP Fit Center 457 is at 1.115281 1.185300 -3.032798 ESP Fit Center 458 is at 0.635281 0.353915 -3.032798 ESP Fit Center 459 is at 1.115281 -0.477469 -3.032798 ESP Fit Center 460 is at 2.075281 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535 is at 3.182276 2.277311 2.462592 ESP Fit Center 536 is at 4.275663 0.383509 2.462592 ESP Fit Center 537 is at 5.699185 1.330410 1.763345 ESP Fit Center 538 is at 5.386420 2.395589 1.763345 ESP Fit Center 539 is at 4.547427 3.122581 1.763345 ESP Fit Center 540 is at 3.448579 3.280571 1.763345 ESP Fit Center 541 is at 5.386420 0.265231 1.763345 ESP Fit Center 542 is at 6.185788 1.330410 0.752903 ESP Fit Center 543 is at 5.942487 2.396383 0.752903 ESP Fit Center 544 is at 5.260771 3.251228 0.752903 ESP Fit Center 545 is at 4.275663 3.725631 0.752903 ESP Fit Center 546 is at 3.182276 3.725631 0.752903 ESP Fit Center 547 is at 5.942487 0.264436 0.752903 ESP Fit Center 548 is at 6.185788 1.330410 -0.368602 ESP Fit Center 549 is at 5.942487 2.396383 -0.368602 ESP Fit Center 550 is at 5.260771 3.251228 -0.368602 ESP Fit Center 551 is at 4.275663 3.725631 -0.368602 ESP Fit Center 552 is at 3.182276 3.725631 -0.368602 ESP Fit Center 553 is at 5.699185 1.330410 -1.379044 ESP Fit Center 554 is 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647 is at 2.045706 2.045182 2.726092 ESP Fit Center 648 is at 2.045706 -1.357960 2.726092 ESP Fit Center 649 is at 2.842286 -0.667720 2.726092 ESP Fit Center 650 is at 1.750203 2.659520 2.471818 ESP Fit Center 651 is at 0.670203 2.659520 2.471818 ESP Fit Center 652 is at 1.987285 3.425784 1.681203 ESP Fit Center 653 is at 0.943987 3.575788 1.681203 ESP Fit Center 654 is at -0.014789 3.137929 1.681203 ESP Fit Center 655 is at 2.437223 3.501858 0.601203 ESP Fit Center 656 is at 1.470563 3.868464 0.601203 ESP Fit Center 657 is at 0.444257 3.743848 0.601203 ESP Fit Center 658 is at 1.987285 3.425784 -0.478797 ESP Fit Center 659 is at 0.943987 3.575788 -0.478797 ESP Fit Center 660 is at 1.750203 2.659520 -1.269412 ESP Fit Center 661 is at -0.533603 -1.548628 3.454301 ESP Fit Center 662 is at 0.546397 -1.548628 3.164915 ESP Fit Center 663 is at -1.073603 -2.483935 3.164915 ESP Fit Center 664 is at 0.006397 -2.483935 3.164915 ESP Fit Center 665 is at -1.758595 -2.962344 2.374301 ESP Fit Center 666 is at -0.799819 -3.400202 2.374301 ESP Fit Center 667 is at 0.243479 -3.250199 2.374301 ESP Fit Center 668 is at -1.299549 -3.568263 1.294301 ESP Fit Center 669 is at -0.273244 -3.692879 1.294301 ESP Fit Center 670 is at -0.144601 4.056992 0.700974 ESP Fit Center 671 is at -1.187899 4.206996 0.700974 ESP Fit Center 672 is at 0.305337 4.133066 -0.379026 ESP Fit Center 673 is at -0.661323 4.499672 -0.379026 ESP Fit Center 674 is at -1.687629 4.375056 -0.379026 ESP Fit Center 675 is at 0.651979 3.366752 -1.459026 ESP Fit Center 676 is at -0.144601 4.056992 -1.459026 ESP Fit Center 677 is at -1.187899 4.206996 -1.459026 ESP Fit Center 678 is at -2.146675 3.769138 -1.459026 ESP Fit Center 679 is at 0.158318 2.355421 -2.249640 ESP Fit Center 680 is at -0.381682 3.290729 -2.249640 ESP Fit Center 681 is at -1.461682 3.290729 -2.249640 ESP Fit Center 682 is at -3.955121 -1.999126 2.632223 ESP Fit Center 683 is at -3.415121 -2.934433 2.632223 ESP Fit Center 684 is at -2.335121 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Center 703 is at -3.551617 3.753694 -1.939317 ESP Fit Center 704 is at -4.510393 3.315836 -1.939317 ESP Fit Center 705 is at -5.080242 2.429132 -1.939317 ESP Fit Center 706 is at -2.745401 2.837427 -2.729932 ESP Fit Center 707 is at -3.825401 2.837427 -2.729932 ESP Fit Center 708 is at -4.365401 1.902119 -2.729932 ESP Fit Center 709 is at -3.285401 1.902119 -3.019317 ESP Fit Center 710 is at -5.223113 2.280575 0.368686 ESP Fit Center 711 is at -6.181889 1.842716 0.368686 ESP Fit Center 712 is at -6.751739 0.956013 0.368686 ESP Fit Center 713 is at -5.722844 2.448635 -0.711314 ESP Fit Center 714 is at -6.573680 1.861345 -0.711314 ESP Fit Center 715 is at -7.054131 0.945922 -0.711314 ESP Fit Center 716 is at -7.054131 -0.087922 -0.711314 ESP Fit Center 717 is at -5.223113 2.280575 -1.791314 ESP Fit Center 718 is at -6.181889 1.842716 -1.791314 ESP Fit Center 719 is at -6.751739 0.956013 -1.791314 ESP Fit Center 720 is at -6.751739 -0.098013 -1.791314 ESP Fit Center 721 is at -5.496897 1.364307 -2.581929 ESP Fit Center 722 is at -6.036897 0.429000 -2.581929 ESP Fit Center 723 is at -4.956897 0.429000 -2.871314 ESP Fit Center 724 is at 1.855641 2.498166 -1.370029 ESP Fit Center 725 is at 2.372363 2.055486 -2.450029 ESP Fit Center 726 is at 1.329065 2.205490 -2.450029 ESP Fit Center 727 is at 0.370289 1.767632 -2.450029 ESP Fit Center 728 is at -0.199561 -0.173098 -2.450029 ESP Fit Center 729 is at 2.675281 0.353915 -3.240644 ESP Fit Center 730 is at 2.135281 1.289223 -3.240644 ESP Fit Center 731 is at 1.055281 1.289223 -3.240644 ESP Fit Center 732 is at 0.515281 0.353915 -3.240644 ESP Fit Center 733 is at 1.055281 -0.581392 -3.240644 ESP Fit Center 734 is at 2.135281 -0.581392 -3.240644 ESP Fit Center 735 is at 1.595281 0.353915 -3.530029 ESP Fit Center 736 is at -1.022160 -3.060343 -0.921478 ESP Fit Center 737 is at -0.171324 -3.647633 -0.921478 ESP Fit Center 738 is at -1.200219 -1.100985 -2.001478 ESP Fit Center 739 is at -1.200219 -2.155011 -2.001478 ESP Fit Center 740 is at -0.630369 -3.041714 -2.001478 ESP Fit Center 741 is at 0.328407 -3.479573 -2.001478 ESP Fit Center 742 is at 0.054623 -0.692691 -2.792093 ESP Fit Center 743 is at -0.485377 -1.627998 -2.792093 ESP Fit Center 744 is at 0.054623 -2.563305 -2.792093 ESP Fit Center 745 is at 0.594623 -1.627998 -3.081478 ESP Fit Center 746 is at 1.420204 -1.858518 2.638135 ESP Fit Center 747 is at 2.500204 -1.858518 2.348750 ESP Fit Center 748 is at 1.960204 -2.793826 2.348750 ESP Fit Center 749 is at 1.153987 -3.710093 1.558135 ESP Fit Center 750 is at 2.197285 -3.560089 1.558135 ESP Fit Center 751 is at 2.993865 -2.869849 1.558135 ESP Fit Center 752 is at 0.654257 -3.878153 0.478135 ESP Fit Center 753 is at 1.680563 -4.002769 0.478135 ESP Fit Center 754 is at 3.038397 -3.600958 0.192425 ESP Fit Center 755 is at 2.521675 -4.043639 -0.887575 ESP Fit Center 756 is at 3.488335 -3.677032 -0.887575 ESP Fit Center 757 is at 1.995099 -3.750962 -1.967575 ESP Fit Center 758 is at 3.038397 -3.600958 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Fit Center 796 is at 1.732205 -4.393783 -0.962432 ESP Fit Center 797 is at 1.188032 -4.035807 -1.941488 ESP Fit Center 798 is at 1.185170 -3.360698 -2.739621 ESP Fit Center 799 is at 2.485666 -1.451963 -3.260566 ESP Fit Center 800 is at 0.946575 -2.340558 -3.260566 ESP Fit Center 801 is at 1.972635 -2.340558 -3.260566 ESP Fit Center 802 is at 1.459605 -1.451963 -3.441488 ESP Fit Center 803 is at 4.340984 0.187587 2.685511 ESP Fit Center 804 is at 3.827954 -0.701007 2.685511 ESP Fit Center 805 is at 4.937166 1.230139 -2.431701 ESP Fit Center 806 is at 3.040489 2.096322 -2.431701 ESP Fit Center 807 is at 4.340984 0.187587 -2.952645 ESP Fit Center 808 is at 3.827954 1.076181 -2.952645 ESP Fit Center 809 is at 3.314924 0.187587 -3.133567 ESP Fit Center 810 is at 3.728970 1.330410 2.992150 ESP Fit Center 811 is at 4.800483 1.330410 2.779013 ESP Fit Center 812 is at 4.264727 2.258368 2.779013 ESP Fit Center 813 is at 3.193213 2.258368 2.779013 ESP Fit Center 814 is at 4.264727 0.402452 2.779013 ESP Fit Center 815 is at 5.708869 1.330410 2.172049 ESP Fit Center 816 is at 5.443613 2.320359 2.172049 ESP Fit Center 817 is at 4.718919 3.045053 2.172049 ESP Fit Center 818 is at 3.728970 3.310309 2.172049 ESP Fit Center 819 is at 2.739020 3.045053 2.172049 ESP Fit Center 820 is at 5.443613 0.340460 2.172049 ESP Fit Center 821 is at 6.315832 1.330410 1.263664 ESP Fit Center 822 is at 6.092186 2.382582 1.263664 ESP Fit Center 823 is at 5.459919 3.252824 1.263664 ESP Fit Center 824 is at 4.528354 3.790663 1.263664 ESP Fit Center 825 is at 3.458569 3.903102 1.263664 ESP Fit Center 826 is at 6.092186 0.278238 1.263664 ESP Fit Center 827 is at 6.528970 1.330410 0.192150 ESP Fit Center 828 is at 6.339892 2.341887 0.192150 ESP Fit Center 829 is at 5.798195 3.216758 0.192150 ESP Fit Center 830 is at 4.977037 3.836867 0.192150 ESP Fit Center 831 is at 3.987321 4.118466 0.192150 ESP Fit Center 832 is at 2.962713 4.023522 0.192150 ESP Fit Center 833 is at 6.315832 1.330410 -0.879363 ESP Fit Center 834 is at 6.092186 2.382582 -0.879363 ESP Fit Center 835 is at 5.459919 3.252824 -0.879363 ESP Fit Center 836 is at 4.528354 3.790663 -0.879363 ESP Fit Center 837 is at 3.458569 3.903102 -0.879363 ESP Fit Center 838 is at 2.435538 3.570699 -0.879363 ESP Fit Center 839 is at 5.708869 1.330410 -1.787749 ESP Fit Center 840 is at 5.443613 2.320359 -1.787749 ESP Fit Center 841 is at 4.718919 3.045053 -1.787749 ESP Fit Center 842 is at 3.728970 3.310309 -1.787749 ESP Fit Center 843 is at 2.739020 3.045053 -1.787749 ESP Fit Center 844 is at 4.264727 2.258368 -2.394712 ESP Fit Center 845 is at 3.193213 2.258368 -2.394712 ESP Fit Center 846 is at 1.761732 2.430044 2.954822 ESP Fit Center 847 is at 0.686226 2.584679 2.954822 ESP Fit Center 848 is at -0.302148 2.133303 2.954822 ESP Fit Center 849 is at -0.521265 0.431792 3.454026 ESP Fit Center 850 is at -1.034295 1.320386 3.273104 ESP Fit Center 851 is at -0.795699 2.340526 2.752159 ESP Fit Center 852 is at -1.091561 -0.795560 3.765066 ESP Fit Center 853 is at -0.065500 -0.795560 3.584144 ESP Fit Center 854 is at -0.578531 0.093034 3.584144 ESP Fit Center 855 is at -1.604591 0.093034 3.584144 ESP Fit Center 856 is at -2.117621 -0.795560 3.584144 ESP Fit Center 857 is at -1.604591 -1.684155 3.584144 ESP Fit Center 858 is at -2.354370 0.661799 3.063199 ESP Fit Center 859 is at -0.818961 -3.737381 0.244121 ESP Fit Center 860 is at -1.846758 2.282983 2.691358 ESP Fit Center 861 is at -2.359789 1.394388 2.691358 ESP Fit Center 862 is at -0.532657 3.148489 2.170414 ESP Fit Center 863 is at -1.608163 3.303123 2.170414 ESP Fit Center 864 is at -2.596537 2.851748 2.170414 ESP Fit Center 865 is at -1.605301 3.978232 1.372280 ESP Fit Center 866 is at -2.632766 3.644388 1.372280 ESP Fit Center 867 is at -0.307668 1.394388 -2.946797 ESP Fit Center 868 is at -0.820698 2.282983 -2.946797 ESP Fit Center 869 is at -0.820698 0.505794 -2.946797 ESP Fit Center 870 is at -1.333728 1.394388 -3.127720 ESP Fit Center 871 is at -2.432359 -1.055706 3.500272 ESP Fit Center 872 is at -2.945389 -0.167112 3.319350 ESP Fit Center 873 is at -3.458419 -1.055706 3.319350 ESP Fit Center 874 is at -2.945389 -1.944301 3.319350 ESP Fit Center 875 is at -2.706794 0.853029 2.798405 ESP Fit Center 876 is at -4.282609 -0.512424 2.798405 ESP Fit Center 877 is at -4.282609 -1.598989 2.798405 ESP Fit Center 878 is at -1.115459 -3.700397 -0.020672 ESP Fit Center 879 is at -2.703932 -3.639550 -0.999728 ESP Fit Center 880 is at -1.629509 -3.526623 -0.999728 ESP Fit Center 881 is at -2.706794 -2.964441 -1.797861 ESP Fit Center 882 is at -1.631288 -2.809807 -1.797861 ESP Fit Center 883 is at -1.406298 -1.055706 -2.318806 ESP Fit Center 884 is at -1.919329 -1.944301 -2.318806 ESP Fit Center 885 is at -3.191711 2.027348 2.415322 ESP Fit Center 886 is at -2.953116 3.047488 1.894378 ESP Fit Center 887 is at -3.941490 2.596113 1.894378 ESP Fit Center 888 is at -2.950254 3.722597 1.096244 ESP Fit Center 889 is at -3.977719 3.388754 1.096244 ESP Fit Center 890 is at -4.780569 2.665864 1.096244 ESP Fit Center 891 is at -1.877610 2.892854 -2.701889 ESP Fit Center 892 is at -1.652621 1.138754 -3.222834 ESP Fit Center 893 is at -2.165651 2.027348 -3.222834 ESP Fit Center 894 is at -3.704741 1.138754 -3.222834 ESP Fit Center 895 is at -3.191711 0.250159 -3.222834 ESP Fit Center 896 is at -2.165651 0.250159 -3.222834 ESP Fit Center 897 is at -2.678681 1.138754 -3.403756 ESP Fit Center 898 is at -3.728697 0.803791 2.731052 ESP Fit Center 899 is at -4.241727 -0.084804 2.731052 ESP Fit Center 900 is at -4.478476 1.372556 2.210108 ESP Fit Center 901 is at -1.593425 -1.127355 -2.386159 ESP Fit Center 902 is at -2.702636 -0.973398 -2.907104 ESP Fit Center 903 is at -5.071338 0.577925 2.209876 ESP Fit Center 904 is at -5.607095 -0.350033 2.209876 ESP Fit Center 905 is at -5.071338 -1.277991 2.209876 ESP Fit Center 906 is at -5.525531 1.364610 1.602912 ESP Fit Center 907 is at -6.250224 0.639916 1.602912 ESP Fit Center 908 is at -6.515481 -0.350033 1.602912 ESP Fit Center 909 is at -6.250224 -1.339983 1.602912 ESP Fit Center 910 is at -5.525531 -2.064676 1.602912 ESP Fit Center 911 is at -7.065915 0.187806 0.694527 ESP Fit Center 912 is at -7.065915 -0.887872 0.694527 ESP Fit Center 913 is at -6.628398 -1.870553 0.694527 ESP Fit Center 914 is at -5.829013 -2.590322 0.694527 ESP Fit Center 915 is at -7.287906 -0.864532 -0.376987 ESP Fit Center 916 is at -6.916190 -1.824043 -0.376987 ESP Fit Center 917 is at -6.222959 -2.584481 -0.376987 ESP Fit Center 918 is at -5.301838 -3.043145 -0.376987 ESP Fit Center 919 is at -7.065915 -0.887872 -1.448501 ESP Fit Center 920 is at -6.628398 -1.870553 -1.448501 ESP Fit Center 921 is at -5.829013 -2.590322 -1.448501 ESP Fit Center 922 is at -4.805982 -2.922725 -1.448501 ESP Fit Center 923 is at -6.250224 -1.339983 -2.356886 ESP Fit Center 924 is at -5.525531 -2.064676 -2.356886 ESP Fit Center 925 is at -4.535582 -2.329932 -2.356886 ESP Fit Center 926 is at -3.545632 -2.064676 -2.356886 ESP Fit Center 927 is at -5.607095 -0.350033 -2.963850 ESP Fit Center 928 is at -5.071338 -1.277991 -2.963850 ESP Fit Center 929 is at -3.999825 -1.277991 -2.963850 ESP Fit Center 930 is at -4.535582 -0.350033 -3.176987 ESP Fit Center 931 is at 1.268625 0.343611 4.046092 ESP Fit Center 932 is at 2.309946 0.343611 3.808417 ESP Fit Center 933 is at 1.789285 1.245422 3.808417 ESP Fit Center 934 is at 0.747964 1.245422 3.808417 ESP Fit Center 935 is at 0.227304 0.343611 3.808417 ESP Fit Center 936 is at 0.747964 -0.558199 3.808417 ESP Fit Center 937 is at 1.789285 -0.558199 3.808417 ESP Fit Center 938 is at 3.145020 0.343611 3.142467 ESP Fit Center 939 is at 2.847149 1.358067 3.142467 ESP Fit Center 940 is at 2.048108 2.050441 3.142467 ESP Fit Center 941 is at 1.001586 -1.513685 3.142467 ESP Fit Center 942 is at 2.048108 -1.363218 3.142467 ESP Fit Center 943 is at 2.847149 -0.670845 3.142467 ESP Fit Center 944 is at 1.989686 3.431042 2.097579 ESP Fit Center 945 is at 0.943164 3.581510 2.097579 ESP Fit Center 946 is at -0.018574 3.142298 2.097579 ESP Fit Center 947 is at 1.730864 4.005376 1.135254 ESP Fit Center 948 is at 0.689543 4.005376 1.135254 ESP Fit Center 949 is at 1.730864 4.005376 0.067153 ESP Fit Center 950 is at 1.989686 3.431042 -0.895172 ESP Fit Center 951 is at -0.533603 -1.548628 3.694301 ESP Fit Center 952 is at 0.507718 -1.548628 3.456626 ESP Fit Center 953 is at -1.054263 -2.450438 3.456626 ESP Fit Center 954 is at -0.012942 -2.450438 3.456626 ESP Fit Center 955 is at -1.762381 -2.966713 2.790676 ESP Fit Center 956 is at -0.800642 -3.405924 2.790676 ESP Fit Center 957 is at 0.245880 -3.255457 2.790676 ESP Fit Center 958 is at 1.044922 -2.563084 2.790676 ESP Fit Center 959 is at -1.054263 -3.829790 1.828351 ESP Fit Center 960 is at -0.012942 -3.829790 1.828351 ESP Fit Center 961 is at -1.054263 -3.829790 0.760250 ESP Fit Center 962 is at -0.012942 -3.829790 0.760250 ESP Fit Center 963 is at -0.142200 4.062251 1.117350 ESP Fit Center 964 is at -1.188721 4.212718 1.117350 ESP Fit Center 965 is at 0.537176 4.184772 0.155025 ESP Fit Center 966 is at -0.401022 4.636584 0.155025 ESP Fit Center 967 is at -1.442343 4.636584 0.155025 ESP Fit Center 968 is at 0.537176 4.184772 -0.913076 ESP Fit Center 969 is at -0.401022 4.636584 -0.913076 ESP Fit Center 970 is at -1.442343 4.636584 -0.913076 ESP Fit Center 971 is at -2.380541 4.184772 -0.913076 ESP Fit Center 972 is at 0.656842 3.369877 -1.875401 ESP Fit Center 973 is at -0.142200 4.062251 -1.875401 ESP Fit Center 974 is at -1.188721 4.212718 -1.875401 ESP Fit Center 975 is at -2.150460 3.773506 -1.875401 ESP Fit Center 976 is at -0.401022 3.257232 -2.541351 ESP Fit Center 977 is at -1.442343 3.257232 -2.541351 ESP Fit Center 978 is at -3.395781 -2.900936 2.923933 ESP Fit Center 979 is at -2.354460 -2.900936 2.923933 ESP Fit Center 980 is at -4.675509 -2.527768 2.257984 ESP Fit Center 981 is at -4.103899 -3.417211 2.257984 ESP Fit Center 982 is at -3.142160 -3.856423 2.257984 ESP Fit Center 983 is at -2.095638 -3.705955 2.257984 ESP Fit Center 984 is at -4.983232 -3.014339 1.295658 ESP Fit Center 985 is at -4.333979 -3.828476 1.295658 ESP Fit Center 986 is at -3.395781 -4.280289 1.295658 ESP Fit Center 987 is at -2.354460 -4.280289 1.295658 ESP Fit Center 988 is at -1.416263 -3.828476 1.295658 ESP Fit Center 989 is at -4.333979 -3.828476 0.227558 ESP Fit Center 990 is at -3.395781 -4.280289 0.227558 ESP Fit Center 991 is at -2.354460 -4.280289 0.227558 ESP Fit Center 992 is at -4.103899 -3.417211 -0.734768 ESP Fit Center 993 is at -3.142160 -3.856423 -0.734768 ESP Fit Center 994 is at -4.514178 3.320204 0.637059 ESP Fit Center 995 is at -2.764740 4.183282 -0.325266 ESP Fit Center 996 is at -3.806061 4.183282 -0.325266 ESP Fit Center 997 is at -4.744259 3.731470 -0.325266 ESP Fit Center 998 is at -5.393512 2.917332 -0.325266 ESP Fit Center 999 is at -2.764740 4.183282 -1.393367 ESP Fit Center 1000 is at -3.806061 4.183282 -1.393367 ESP Fit Center 1001 is at -4.744259 3.731470 -1.393367 ESP Fit Center 1002 is at -5.393512 2.917332 -1.393367 ESP Fit Center 1003 is at -2.505918 3.608949 -2.355692 ESP Fit Center 1004 is at -3.552440 3.759416 -2.355692 ESP Fit Center 1005 is at -4.514178 3.320204 -2.355692 ESP Fit Center 1006 is at -5.085789 2.430761 -2.355692 ESP Fit Center 1007 is at -2.764740 2.803930 -3.021642 ESP Fit Center 1008 is at -3.806061 2.803930 -3.021642 ESP Fit Center 1009 is at -4.326722 1.902119 -3.021642 ESP Fit Center 1010 is at -3.285401 1.902119 -3.259317 ESP Fit Center 1011 is at -5.223936 2.286296 0.785061 ESP Fit Center 1012 is at -6.185675 1.847085 0.785061 ESP Fit Center 1013 is at -6.757286 0.957642 0.785061 ESP Fit Center 1014 is at -5.477558 2.710163 -0.177264 ESP Fit Center 1015 is at -6.415755 2.258350 -0.177264 ESP Fit Center 1016 is at -7.065008 1.444213 -0.177264 ESP Fit Center 1017 is at -7.296724 0.429000 -0.177264 ESP Fit Center 1018 is at -6.415755 2.258350 -1.245365 ESP Fit Center 1019 is at -7.065008 1.444213 -1.245365 ESP Fit Center 1020 is at -7.296724 0.429000 -1.245365 ESP Fit Center 1021 is at -6.185675 1.847085 -2.207690 ESP Fit Center 1022 is at -6.757286 0.957642 -2.207690 ESP Fit Center 1023 is at -6.757286 -0.099642 -2.207690 ESP Fit Center 1024 is at -5.477558 1.330810 -2.873640 ESP Fit Center 1025 is at -5.998218 0.429000 -2.873640 ESP Fit Center 1026 is at -4.956897 0.429000 -3.111314 ESP Fit Center 1027 is at 2.115942 2.635078 -1.904079 ESP Fit Center 1028 is at 1.074621 2.635078 -1.904079 ESP Fit Center 1029 is at 2.374764 2.060745 -2.866405 ESP Fit Center 1030 is at 1.328242 2.211212 -2.866405 ESP Fit Center 1031 is at 0.366504 1.772000 -2.866405 ESP Fit Center 1032 is at -0.205107 0.882557 -2.866405 ESP Fit Center 1033 is at -0.205107 -0.174726 -2.866405 ESP Fit Center 1034 is at 2.636602 0.353915 -3.532354 ESP Fit Center 1035 is at 2.115942 1.255726 -3.532354 ESP Fit Center 1036 is at 1.074621 1.255726 -3.532354 ESP Fit Center 1037 is at 0.553960 0.353915 -3.532354 ESP Fit Center 1038 is at 1.074621 -0.547895 -3.532354 ESP Fit Center 1039 is at 2.115942 -0.547895 -3.532354 ESP Fit Center 1040 is at 1.595281 0.353915 -3.770029 ESP Fit Center 1041 is at -0.864235 -3.457348 -1.455529 ESP Fit Center 1042 is at -1.205766 -1.099356 -2.417854 ESP Fit Center 1043 is at -1.205766 -2.156640 -2.417854 ESP Fit Center 1044 is at -0.634155 -3.046083 -2.417854 ESP Fit Center 1045 is at 0.327584 -3.485295 -2.417854 ESP Fit Center 1046 is at 0.073962 -0.726188 -3.083804 ESP Fit Center 1047 is at -0.446698 -1.627998 -3.083804 ESP Fit Center 1048 is at 0.073962 -2.529808 -3.083804 ESP Fit Center 1049 is at 0.594623 -1.627998 -3.321478 ESP Fit Center 1050 is at 1.420204 -1.858518 2.878135 ESP Fit Center 1051 is at 2.461525 -1.858518 2.640460 ESP Fit Center 1052 is at 1.940864 -2.760329 2.640460 ESP Fit Center 1053 is at 1.153165 -3.715815 1.974510 ESP Fit Center 1054 is at 2.199686 -3.565348 1.974510 ESP Fit Center 1055 is at 2.998728 -2.872974 1.974510 ESP Fit Center 1056 is at 0.899543 -4.139681 1.012185 ESP Fit Center 1057 is at 1.940864 -4.139681 1.012185 ESP Fit Center 1058 is at 2.879062 -3.687869 1.012185 ESP Fit Center 1059 is at 2.781976 -4.180550 -0.353525 ESP Fit Center 1060 is at 3.720174 -3.728738 -0.353525 ESP Fit Center 1061 is at 2.781976 -4.180550 -1.421626 ESP Fit Center 1062 is at 3.720174 -3.728738 -1.421626 ESP Fit Center 1063 is at 1.994277 -3.756684 -2.383951 ESP Fit Center 1064 is at 3.040798 -3.606217 -2.383951 ESP Fit Center 1065 is at 3.839840 -2.913843 -2.383951 ESP Fit Center 1066 is at 3.302636 -1.899387 -3.049901 ESP Fit Center 1067 is at 2.781976 -2.801198 -3.049901 ESP Fit Center 1068 is at 5.005701 -0.870010 2.274420 ESP Fit Center 1069 is at 3.398431 -1.797968 2.274420 ESP Fit Center 1070 is at 4.469944 -1.797968 2.274420 ESP Fit Center 1071 is at 5.914087 -0.870010 1.667456 ESP Fit Center 1072 is at 3.934188 -2.849909 1.667456 ESP Fit Center 1073 is at 4.924137 -2.584653 1.667456 ESP Fit Center 1074 is at 5.648830 -1.859959 1.667456 ESP Fit Center 1075 is at 6.521050 -0.870010 0.759071 ESP Fit Center 1076 is at 6.297404 0.182162 0.759071 ESP Fit Center 1077 is at 3.663787 -3.442701 0.759071 ESP Fit Center 1078 is at 4.733572 -3.330262 0.759071 ESP Fit Center 1079 is at 5.665137 -2.792423 0.759071 ESP Fit Center 1080 is at 6.297404 -1.922182 0.759071 ESP Fit Center 1081 is at 6.734188 -0.870010 -0.312443 ESP Fit Center 1082 is at 6.545110 0.141467 -0.312443 ESP Fit Center 1083 is at 4.192539 -3.658066 -0.312443 ESP Fit Center 1084 is at 5.182255 -3.376467 -0.312443 ESP Fit Center 1085 is at 6.003413 -2.756358 -0.312443 ESP Fit Center 1086 is at 6.545110 -1.881486 -0.312443 ESP Fit Center 1087 is at 6.521050 -0.870010 -1.383956 ESP Fit Center 1088 is at 6.297404 0.182162 -1.383956 ESP Fit Center 1089 is at 4.733572 -3.330262 -1.383956 ESP Fit Center 1090 is at 5.665137 -2.792423 -1.383956 ESP Fit Center 1091 is at 6.297404 -1.922182 -1.383956 ESP Fit Center 1092 is at 5.914087 -0.870010 -2.292342 ESP Fit Center 1093 is at 5.648830 0.119940 -2.292342 ESP Fit Center 1094 is at 4.924137 -2.584653 -2.292342 ESP Fit Center 1095 is at 5.648830 -1.859959 -2.292342 ESP Fit Center 1096 is at 5.005701 -0.870010 -2.899305 ESP Fit Center 1097 is at 4.469944 0.057948 -2.899305 ESP Fit Center 1098 is at 4.469944 -1.797968 -2.899305 ESP Fit Center 1099 is at 3.934188 -0.870010 -3.112443 Entering OneElI... OneElI was handed 33511404 working-precision words. Calculate electrostatic properties NBasis = 217 MinDer = 0 MaxDer = 0 NGrid = 1099 NMatD = 1 Requested accuracy = 0.1000D-05 PrtBox: NBox= 1 Levels= 1 BoxLen= 22.46 SMaxX= 16.80 Shift= 9.367178 3.777801 2.588980 Box 1 Number 0 centers from 1 to 74: ShPair: Thresh= 1.00D-06 NBox= 1 BxSize= 2.25D+01 RnKept= 1.24D+01 NSMCal= 2775 NSMKep= 1648 PrsmSu: NPrtUS= 1 ThrOK=F IAlg=1 NPAlg=1 LenDen= 0. Prism: IPart= 0 DynPar=F LinDyn=F Incr= 512. PRISM was handed 33311699 working-precision words and 1648 shell-pairs IPart= 0 NShTot= 1811152 NBatch= 2383 AvBLen= 760.0 PrSmSu: NxtVal= 513. 1075 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00134 RRMS= 0.03316: ESP charges: 1 1 N -0.477489 2 C 0.264266 3 C 0.724557 4 O -0.708777 5 C -0.551238 6 C 0.277031 7 C -0.335465 8 C -0.179270 9 C -0.247288 10 C -0.399152 11 C 0.486289 12 O -0.664317 13 H 0.177640 14 H 0.171153 15 H 0.173847 16 H 0.179589 17 H 0.189785 18 H 0.193508 19 H 0.453307 20 H 0.035978 21 H 0.323193 22 H 0.334726 23 H 0.325905 24 O -0.747777 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 N 0.506335 2 C 0.300244 3 C 0.724557 4 O -0.708777 5 C -0.202445 6 C 0.277031 7 C -0.161618 8 C 0.000319 9 C -0.057503 10 C -0.205645 11 C 0.486289 12 O -0.211011 24 O -0.747777 Charge= 0.00000 Dipole= -10.2680 -3.7169 -1.8441 Tot= 11.0747 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -18.177311 2 Atom -14.662670 3 Atom -14.647455 4 Atom -22.422824 5 Atom -14.702391 6 Atom -14.695402 7 Atom -14.688833 8 Atom -14.694736 9 Atom -14.699405 10 Atom -14.700436 11 Atom -14.633263 12 Atom -22.260166 13 Atom -1.095425 14 Atom -1.100053 15 Atom -1.058286 16 Atom -1.076600 17 Atom -1.072316 18 Atom -1.064694 19 Atom -0.946102 20 Atom -1.072512 21 Atom -0.904462 22 Atom -0.908192 23 Atom -0.915191 24 Atom -22.410671 25 Fit 0.086722 26 Fit 0.078418 27 Fit 0.083610 28 Fit 0.074950 29 Fit -0.033118 30 Fit -0.079205 31 Fit 0.016599 32 Fit -0.045811 33 Fit -0.058179 34 Fit -0.042701 35 Fit -0.006744 36 Fit -0.075880 37 Fit -0.093308 38 Fit -0.088844 39 Fit -0.075740 40 Fit -0.051072 41 Fit -0.077595 42 Fit -0.105548 43 Fit -0.098946 44 Fit -0.090165 45 Fit -0.079107 46 Fit -0.105489 47 Fit -0.110381 48 Fit -0.102613 49 Fit -0.093852 50 Fit -0.085208 51 Fit -0.069564 52 Fit -0.121368 53 Fit -0.104094 54 Fit -0.097141 55 Fit -0.087892 56 Fit -0.074327 57 Fit -0.042577 58 Fit -0.084169 59 Fit -0.080254 60 Fit -0.059629 61 Fit 0.008819 62 Fit -0.048221 63 Fit 0.010065 64 Fit -0.000523 65 Fit 0.032367 66 Fit 0.016353 67 Fit 0.012524 68 Fit -0.000156 69 Fit 0.004432 70 Fit 0.026006 71 Fit -0.001870 72 Fit 0.037515 73 Fit 0.005811 74 Fit 0.000111 75 Fit -0.004463 76 Fit 0.014721 77 Fit 0.009243 78 Fit 0.023743 79 Fit 0.021196 80 Fit 0.015477 81 Fit 0.006753 82 Fit -0.002068 83 Fit 0.005594 84 Fit 0.029774 85 Fit 0.037439 86 Fit 0.030666 87 Fit 0.012230 88 Fit 0.025239 89 Fit -0.002930 90 Fit 0.002733 91 Fit 0.015763 92 Fit 0.021672 93 Fit 0.032805 94 Fit 0.012524 95 Fit 0.023863 96 Fit 0.018975 97 Fit 0.011576 98 Fit 0.018584 99 Fit -0.001704 100 Fit 0.004230 101 Fit 0.000965 102 Fit 0.023112 103 Fit 0.005689 104 Fit 0.013539 105 Fit 0.016510 106 Fit -0.005088 107 Fit 0.002495 108 Fit -0.013949 109 Fit -0.015298 110 Fit -0.005415 111 Fit -0.021829 112 Fit -0.015966 113 Fit 0.012325 114 Fit -0.014461 115 Fit -0.022918 116 Fit -0.010054 117 Fit -0.010254 118 Fit -0.020196 119 Fit -0.008162 120 Fit -0.008548 121 Fit -0.005134 122 Fit 0.012316 123 Fit 0.014987 124 Fit 0.003575 125 Fit 0.001223 126 Fit 0.012533 127 Fit 0.026378 128 Fit 0.027357 129 Fit -0.016271 130 Fit -0.030341 131 Fit 0.061359 132 Fit 0.022061 133 Fit -0.007659 134 Fit 0.008682 135 Fit -0.049384 136 Fit -0.004936 137 Fit 0.014386 138 Fit -0.002454 139 Fit 0.001251 140 Fit 0.032935 141 Fit 0.049909 142 Fit 0.033645 143 Fit 0.047620 144 Fit 0.047496 145 Fit 0.059628 146 Fit 0.085567 147 Fit 0.053916 148 Fit 0.073264 149 Fit 0.017086 150 Fit 0.022265 151 Fit 0.022613 152 Fit 0.024181 153 Fit 0.027252 154 Fit 0.022682 155 Fit 0.026162 156 Fit 0.030652 157 Fit 0.025128 158 Fit 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