Entering Gaussian System, Link 0=/usr/local/g03/g03 Initial command: /usr/local/g03/l1.exe /scratch/webmodemo/webmo-4350/32947/Gau-8863.inp -scrdir=/scratch/webmodemo/webmo-4350/32947/ Entering Link 1 = /usr/local/g03/l1.exe PID= 8864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.01 13-Oct-2005 7-Nov-2008 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. --------------- #N HF/3-21G OPT --------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C3H6O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54558 B2 1.40314 B3 1.4328 B4 1.09339 B5 1.09156 B6 1.09337 B7 1.21589 B8 1.08482 B9 1.08555 B10 1.08558 A1 119.9528 A2 116.43972 A3 112.59728 A4 106.29063 A5 112.61503 A6 122.98648 A7 107.88708 A8 111.15515 A9 111.11534 D1 -0.8419 D2 -61.59571 D3 -179.9282 D4 61.73016 D5 179.85007 D6 -179.86785 D7 60.7912 D8 -60.55016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5456 estimate D2E/DX2 ! ! R2 R(1,9) 1.0848 estimate D2E/DX2 ! ! R3 R(1,10) 1.0855 estimate D2E/DX2 ! ! R4 R(1,11) 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.4031 estimate D2E/DX2 ! ! R6 R(2,8) 1.2159 estimate D2E/DX2 ! ! R7 R(3,4) 1.4328 estimate D2E/DX2 ! ! R8 R(4,5) 1.0934 estimate D2E/DX2 ! ! R9 R(4,6) 1.0916 estimate D2E/DX2 ! ! R10 R(4,7) 1.0934 estimate D2E/DX2 ! ! A1 A(2,1,9) 107.8871 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.1552 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.1153 estimate D2E/DX2 ! ! A4 A(9,1,10) 108.9079 estimate D2E/DX2 ! ! A5 A(9,1,11) 108.908 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.8142 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9528 estimate D2E/DX2 ! ! A8 A(1,2,8) 122.9865 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.0606 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.4397 estimate D2E/DX2 ! ! A11 A(3,4,5) 112.5973 estimate D2E/DX2 ! ! A12 A(3,4,6) 106.2906 estimate D2E/DX2 ! ! A13 A(3,4,7) 112.615 estimate D2E/DX2 ! ! A14 A(5,4,6) 108.2265 estimate D2E/DX2 ! ! A15 A(5,4,7) 108.6909 estimate D2E/DX2 ! ! A16 A(6,4,7) 108.2259 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.8679 estimate D2E/DX2 ! ! D2 D(9,1,2,8) -0.0178 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 60.7912 estimate D2E/DX2 ! ! D4 D(10,1,2,8) -119.3587 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -60.5502 estimate D2E/DX2 ! ! D6 D(11,1,2,8) 119.2999 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.8419 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 179.2993 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -61.5957 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -179.9282 estimate D2E/DX2 ! ! D11 D(2,3,4,7) 61.7302 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.545582 3 8 0 1.215736 0.000000 2.246153 4 6 0 2.408969 -0.018851 1.453221 5 1 0 2.486552 -0.915351 0.832110 6 1 0 3.243902 -0.017337 2.156344 7 1 0 2.501034 0.861311 0.811119 8 8 0 -1.019886 0.002669 2.207564 9 1 0 -1.032376 0.002381 -0.333192 10 1 0 0.494038 -0.883659 -0.391767 11 1 0 0.497901 0.881836 -0.391076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545582 0.000000 3 O 2.554059 1.403145 0.000000 4 C 2.813421 2.410813 1.432795 0.000000 5 H 2.777268 2.744057 2.110061 1.093394 0.000000 6 H 3.895257 3.300944 2.030227 1.091558 1.770199 7 H 2.766756 2.745262 2.110253 1.093369 1.776846 8 O 2.431771 1.215892 2.235957 3.510918 3.876820 9 H 1.084815 2.143735 3.421555 3.877445 3.818772 10 H 1.085545 2.185921 2.874078 2.796218 2.338587 11 H 1.085579 2.185448 2.871916 2.804434 2.946320 6 7 8 9 10 6 H 0.000000 7 H 1.770172 0.000000 8 O 4.264143 3.883838 0.000000 9 H 4.948206 3.812112 2.540787 0.000000 10 H 3.847745 2.918884 3.135931 1.765910 0.000000 11 H 3.852063 2.336287 3.135210 1.765939 1.765499 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.685051 1.370614 -0.001434 2 6 0 0.596397 -0.172423 -0.000279 3 8 0 -0.657500 -0.802113 -0.007151 4 6 0 -1.803378 0.057971 0.003848 5 1 0 -1.850611 0.683490 0.899396 6 1 0 -2.677243 -0.596109 -0.002219 7 1 0 -1.853151 0.703333 -0.877337 8 8 0 1.576630 -0.891813 0.003751 9 1 0 1.734835 1.644044 0.002216 10 1 0 0.208978 1.791039 0.878910 11 1 0 0.215729 1.788637 -0.886575 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5580949 4.3612816 2.9974059 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 178.9298921932 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.326953309 A.U. after 13 cycles Convg = 0.5384D-08 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49939 -20.44909 -11.33990 -11.24366 -11.20191 Alpha occ. eigenvalues -- -1.44442 -1.35966 -1.02550 -0.96782 -0.77152 Alpha occ. eigenvalues -- -0.69162 -0.67415 -0.66117 -0.60227 -0.57970 Alpha occ. eigenvalues -- -0.57801 -0.53820 -0.51375 -0.43453 -0.42847 Alpha virt. eigenvalues -- 0.17837 0.23594 0.28266 0.28611 0.31899 Alpha virt. eigenvalues -- 0.33506 0.34971 0.38343 0.40497 0.56360 Alpha virt. eigenvalues -- 0.59367 0.85903 0.88593 0.93451 0.96532 Alpha virt. eigenvalues -- 0.99381 1.04002 1.05553 1.10671 1.18191 Alpha virt. eigenvalues -- 1.24791 1.27380 1.29489 1.32724 1.35639 Alpha virt. eigenvalues -- 1.47520 1.59822 1.86298 1.87541 1.96285 Alpha virt. eigenvalues -- 1.99128 1.99555 2.08297 2.20981 2.50696 Alpha virt. eigenvalues -- 3.50628 3.58356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.681334 0.148884 -0.071050 -0.017520 0.001334 -0.000187 2 C 0.148884 4.420848 0.212467 -0.060312 -0.004919 0.002162 3 O -0.071050 0.212467 8.451269 0.206534 -0.031433 -0.023724 4 C -0.017520 -0.060312 0.206534 5.061385 0.351168 0.378101 5 H 0.001334 -0.004919 -0.031433 0.351168 0.556978 -0.028567 6 H -0.000187 0.002162 -0.023724 0.378101 -0.028567 0.458930 7 H 0.001400 -0.005036 -0.031441 0.351057 -0.041357 -0.028544 8 O -0.085781 0.545114 -0.051746 0.001013 -0.000003 -0.000030 9 H 0.355811 -0.029799 0.001323 0.000317 -0.000042 0.000002 10 H 0.355931 -0.032848 0.001031 -0.000466 0.000358 0.000029 11 H 0.355904 -0.032944 0.001066 -0.000479 0.000017 0.000026 7 8 9 10 11 1 C 0.001400 -0.085781 0.355811 0.355931 0.355904 2 C -0.005036 0.545114 -0.029799 -0.032848 -0.032944 3 O -0.031441 -0.051746 0.001323 0.001031 0.001066 4 C 0.351057 0.001013 0.000317 -0.000466 -0.000479 5 H -0.041357 -0.000003 -0.000042 0.000358 0.000017 6 H -0.028544 -0.000030 0.000002 0.000029 0.000026 7 H 0.557182 -0.000008 -0.000041 -0.000016 0.000331 8 O -0.000008 8.155813 0.003339 0.000968 0.000960 9 H -0.000041 0.003339 0.434207 -0.017981 -0.017938 10 H -0.000016 0.000968 -0.017981 0.469741 -0.021009 11 H 0.000331 0.000960 -0.017938 -0.021009 0.469458 Mulliken atomic charges: 1 1 C -0.726060 2 C 0.836383 3 O -0.664295 4 C -0.270798 5 H 0.196466 6 H 0.241802 7 H 0.196473 8 O -0.569640 9 H 0.270801 10 H 0.244262 11 H 0.244606 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033609 2 C 0.836383 3 O -0.664295 4 C 0.363943 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.569640 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 431.5351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9234 Y= 4.2496 Z= 0.0111 Tot= 5.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7501 YY= -32.7851 ZZ= -29.4722 XY= 2.7236 XZ= -0.0381 YZ= -0.0108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2524 YY= -1.7827 ZZ= 1.5303 XY= 2.7236 XZ= -0.0381 YZ= -0.0108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2225 YYY= -0.2144 ZZZ= 0.0004 XYY= -0.6420 XXY= 4.5417 XXZ= -0.0139 XZZ= 0.7312 YZZ= -0.7579 YYZ= -0.0096 XYZ= 0.0237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.3009 YYYY= -180.1765 ZZZZ= -37.6618 XXXY= 14.6158 XXXZ= 0.0061 YYYX= 0.2336 YYYZ= -0.0104 ZZZX= -0.0066 ZZZY= -0.0042 XXYY= -83.7442 XXZZ= -59.5608 YYZZ= -33.6733 XXYZ= 0.0499 YYXZ= 0.0059 ZZXY= -3.1763 N-N= 1.789298921932D+02 E-N=-9.808752147148D+02 KE= 2.643710351074D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002287114 -0.000079716 0.011358248 2 6 -0.019780988 0.000442443 0.031346802 3 8 -0.025455267 -0.000209628 -0.033416159 4 6 0.025112119 -0.000164001 -0.000470784 5 1 -0.002320149 0.006164158 0.005328428 6 1 -0.007884179 0.000003306 -0.005164098 7 1 -0.002416238 -0.006013004 0.005479839 8 8 0.027515715 -0.000134031 -0.022418288 9 1 0.003709881 -0.000016056 0.004968785 10 1 -0.000389175 0.002091435 0.001465796 11 1 -0.000378833 -0.002084907 0.001521431 ------------------------------------------------------------------- Cartesian Forces: Max 0.033416159 RMS 0.012848936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035285809 RMS 0.009919962 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00554 0.01258 0.01650 0.06915 Eigenvalues --- 0.07313 0.09729 0.10485 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28030 0.34423 0.34426 Eigenvalues --- 0.34633 0.35329 0.35333 0.35419 0.40590 Eigenvalues --- 0.45103 0.972271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.04506416D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05558011 RMS(Int)= 0.00161619 Iteration 2 RMS(Cart)= 0.00256970 RMS(Int)= 0.00003496 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00003495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92073 -0.01931 0.00000 -0.06675 -0.06675 2.85398 R2 2.05000 -0.00506 0.00000 -0.01392 -0.01392 2.03608 R3 2.05138 -0.00241 0.00000 -0.00665 -0.00665 2.04474 R4 2.05145 -0.00242 0.00000 -0.00667 -0.00667 2.04478 R5 2.65156 -0.02533 0.00000 -0.05506 -0.05506 2.59650 R6 2.29770 -0.03529 0.00000 -0.03596 -0.03596 2.26175 R7 2.70759 0.00754 0.00000 0.01817 0.01817 2.72576 R8 2.06622 -0.00825 0.00000 -0.02334 -0.02334 2.04288 R9 2.06275 -0.00936 0.00000 -0.02633 -0.02633 2.03642 R10 2.06617 -0.00826 0.00000 -0.02338 -0.02338 2.04278 A1 1.88298 -0.00492 0.00000 -0.02994 -0.03001 1.85297 A2 1.94002 0.00001 0.00000 0.00049 0.00046 1.94048 A3 1.93933 -0.00010 0.00000 -0.00015 -0.00019 1.93914 A4 1.90080 0.00237 0.00000 0.01322 0.01315 1.91396 A5 1.90080 0.00240 0.00000 0.01336 0.01329 1.91409 A6 1.89917 0.00034 0.00000 0.00352 0.00352 1.90268 A7 2.09357 -0.00969 0.00000 -0.03742 -0.03742 2.05615 A8 2.14652 0.00045 0.00000 0.00175 0.00175 2.14827 A9 2.04309 0.00924 0.00000 0.03567 0.03567 2.07876 A10 2.03226 0.02879 0.00000 0.11115 0.11115 2.14341 A11 1.96519 -0.00214 0.00000 -0.01305 -0.01311 1.95208 A12 1.85512 -0.00067 0.00000 -0.00323 -0.00326 1.85187 A13 1.96550 -0.00213 0.00000 -0.01298 -0.01305 1.95245 A14 1.88891 0.00160 0.00000 0.01018 0.01015 1.89906 A15 1.89701 0.00198 0.00000 0.01042 0.01032 1.90734 A16 1.88890 0.00160 0.00000 0.01018 0.01015 1.89905 D1 -3.13929 -0.00002 0.00000 -0.00167 -0.00167 -3.14095 D2 -0.00031 0.00004 0.00000 0.00217 0.00216 0.00185 D3 1.06101 0.00016 0.00000 0.00060 0.00058 1.06159 D4 -2.08320 0.00021 0.00000 0.00445 0.00441 -2.07879 D5 -1.05680 -0.00021 0.00000 -0.00412 -0.00409 -1.06089 D6 2.08218 -0.00016 0.00000 -0.00028 -0.00026 2.08192 D7 -0.01469 0.00004 0.00000 0.00242 0.00245 -0.01225 D8 3.12936 -0.00001 0.00000 -0.00116 -0.00118 3.12818 D9 -1.07505 0.00033 0.00000 0.00311 0.00306 -1.07199 D10 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D11 1.07739 -0.00033 0.00000 -0.00313 -0.00309 1.07431 Item Value Threshold Converged? Maximum Force 0.035286 0.000450 NO RMS Force 0.009920 0.000300 NO Maximum Displacement 0.164805 0.001800 NO RMS Displacement 0.054260 0.001200 NO Predicted change in Energy=-4.650019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025656 0.000028 0.011036 2 6 0 -0.021489 0.001274 1.521289 3 8 0 1.195592 -0.000899 2.158942 4 6 0 2.450418 -0.019127 1.447866 5 1 0 2.556723 -0.908277 0.842254 6 1 0 3.220948 -0.017718 2.201230 7 1 0 2.572028 0.854792 0.823347 8 8 0 -1.022467 0.002827 2.177432 9 1 0 -1.061313 0.002745 -0.286122 10 1 0 0.463140 -0.882311 -0.380550 11 1 0 0.467945 0.879665 -0.380667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510259 0.000000 3 O 2.470820 1.374006 0.000000 4 C 2.862829 2.473081 1.442411 0.000000 5 H 2.860879 2.817010 2.099923 1.081043 0.000000 6 H 3.916338 3.313017 2.025867 1.077625 1.755307 7 H 2.852794 2.818146 2.100143 1.080994 1.763237 8 O 2.384725 1.196864 2.218139 3.548757 3.927265 9 H 1.077448 2.085178 3.327457 3.916561 3.897868 10 H 1.082028 2.152342 2.786107 2.835043 2.424668 11 H 1.082051 2.151407 2.784687 2.842808 3.009197 6 7 8 9 10 6 H 0.000000 7 H 1.755259 0.000000 8 O 4.243532 3.934436 0.000000 9 H 4.952282 3.893337 2.463860 0.000000 10 H 3.875385 2.985683 3.087680 1.765275 0.000000 11 H 3.879499 2.424342 3.087725 1.765378 1.761982 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.702446 1.336409 -0.000972 2 6 0 0.613464 -0.171226 -0.001361 3 8 0 -0.637502 -0.739515 -0.006442 4 6 0 -1.850496 0.040931 0.003505 5 1 0 -1.928149 0.652389 0.891617 6 1 0 -2.662101 -0.667968 -0.002292 7 1 0 -1.931393 0.670477 -0.871524 8 8 0 1.575997 -0.882554 0.003742 9 1 0 1.753155 1.574928 0.002628 10 1 0 0.230933 1.755654 0.878057 11 1 0 0.237109 1.754393 -0.883914 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0815292 4.2613292 3.0085438 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.3398725930 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.331686272 A.U. after 12 cycles Convg = 0.7605D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512393 0.000162776 0.002424355 2 6 0.009094975 -0.000432047 0.006214236 3 8 -0.007022417 0.000019972 -0.007334558 4 6 0.001051706 0.000037457 0.000180466 5 1 -0.001107198 -0.000469777 -0.000343500 6 1 -0.001657958 0.000028221 0.001297137 7 1 -0.001099710 0.000496824 -0.000371444 8 8 -0.000133561 0.000177708 0.002165240 9 1 0.000189880 0.000002124 -0.002794303 10 1 0.000596865 -0.000071902 -0.000678836 11 1 0.000599810 0.000048644 -0.000758793 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094975 RMS 0.002773642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011762344 RMS 0.002442578 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.02D+00 RLast= 1.68D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00563 0.01258 0.01650 0.06939 Eigenvalues --- 0.07507 0.09875 0.10553 0.15468 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16388 0.23048 Eigenvalues --- 0.25000 0.26291 0.29603 0.34424 0.34471 Eigenvalues --- 0.34569 0.35331 0.35368 0.35555 0.40646 Eigenvalues --- 0.42543 0.993771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.83972661D-04. Quartic linear search produced a step of 0.04556. Iteration 1 RMS(Cart)= 0.02492767 RMS(Int)= 0.00025848 Iteration 2 RMS(Cart)= 0.00030522 RMS(Int)= 0.00004835 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85398 0.00181 -0.00304 0.00403 0.00099 2.85497 R2 2.03608 0.00059 -0.00063 0.00117 0.00053 2.03662 R3 2.04474 0.00057 -0.00030 0.00142 0.00112 2.04586 R4 2.04478 0.00059 -0.00030 0.00147 0.00116 2.04594 R5 2.59650 -0.01176 -0.00251 -0.02947 -0.03198 2.56452 R6 2.26175 0.00130 -0.00164 -0.00010 -0.00174 2.26001 R7 2.72576 -0.00282 0.00083 -0.00652 -0.00569 2.72007 R8 2.04288 0.00047 -0.00106 0.00048 -0.00059 2.04229 R9 2.03642 -0.00028 -0.00120 -0.00191 -0.00311 2.03331 R10 2.04278 0.00049 -0.00107 0.00054 -0.00052 2.04226 A1 1.85297 0.00411 -0.00137 0.02941 0.02796 1.88093 A2 1.94048 -0.00016 0.00002 -0.00309 -0.00313 1.93735 A3 1.93914 -0.00001 -0.00001 -0.00204 -0.00212 1.93702 A4 1.91396 -0.00144 0.00060 -0.00515 -0.00462 1.90933 A5 1.91409 -0.00147 0.00061 -0.00514 -0.00462 1.90947 A6 1.90268 -0.00099 0.00016 -0.01320 -0.01309 1.88959 A7 2.05615 -0.00378 -0.00170 -0.01724 -0.01903 2.03713 A8 2.14827 0.00385 0.00008 0.01615 0.01615 2.16442 A9 2.07876 -0.00007 0.00163 0.00112 0.00266 2.08142 A10 2.14341 -0.00044 0.00506 0.00260 0.00766 2.15107 A11 1.95208 -0.00088 -0.00060 -0.00641 -0.00706 1.94502 A12 1.85187 -0.00246 -0.00015 -0.01579 -0.01600 1.83587 A13 1.95245 -0.00088 -0.00059 -0.00640 -0.00705 1.94541 A14 1.89906 0.00176 0.00046 0.01216 0.01257 1.91163 A15 1.90734 0.00079 0.00047 0.00492 0.00534 1.91268 A16 1.89905 0.00176 0.00046 0.01219 0.01259 1.91164 D1 -3.14095 0.00006 -0.00008 0.01363 0.01357 -3.12738 D2 0.00185 -0.00008 0.00010 -0.01034 -0.01028 -0.00843 D3 1.06159 -0.00060 0.00003 0.00370 0.00374 1.06534 D4 -2.07879 -0.00075 0.00020 -0.02027 -0.02011 -2.09890 D5 -1.06089 0.00077 -0.00019 0.02409 0.02395 -1.03694 D6 2.08192 0.00063 -0.00001 0.00012 0.00009 2.08201 D7 -0.01225 -0.00001 0.00011 -0.00751 -0.00732 -0.01957 D8 3.12818 0.00014 -0.00005 0.01549 0.01535 -3.13965 D9 -1.07199 0.00013 0.00014 0.00120 0.00135 -1.07064 D10 -3.14034 0.00000 0.00000 -0.00031 -0.00031 -3.14064 D11 1.07431 -0.00014 -0.00014 -0.00184 -0.00200 1.07231 Item Value Threshold Converged? Maximum Force 0.011762 0.000450 NO RMS Force 0.002443 0.000300 NO Maximum Displacement 0.053973 0.001800 NO RMS Displacement 0.025070 0.001200 NO Predicted change in Energy=-4.032962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014940 -0.001240 0.023303 2 6 0 -0.020689 -0.007464 1.534063 3 8 0 1.189146 -0.003859 2.148851 4 6 0 2.438007 -0.018153 1.433302 5 1 0 2.537564 -0.909380 0.830153 6 1 0 3.198867 -0.011878 2.194084 7 1 0 2.545382 0.856555 0.807755 8 8 0 -1.014417 0.007218 2.199324 9 1 0 -1.039952 0.009522 -0.309470 10 1 0 0.480395 -0.881465 -0.366461 11 1 0 0.496506 0.873145 -0.358847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510784 0.000000 3 O 2.442905 1.357084 0.000000 4 C 2.829370 2.460783 1.439399 0.000000 5 H 2.826836 2.802427 2.092167 1.080734 0.000000 6 H 3.878267 3.286515 2.010245 1.075981 1.761572 7 H 2.811837 2.803350 2.092421 1.080718 1.766094 8 O 2.394597 1.195945 2.204169 3.536477 3.915527 9 H 1.077730 2.106609 3.318494 3.890273 3.865455 10 H 1.082622 2.151036 2.756686 2.795836 2.380044 11 H 1.082666 2.150830 2.745439 2.788482 2.959228 6 7 8 9 10 6 H 0.000000 7 H 1.761569 0.000000 8 O 4.213330 3.915355 0.000000 9 H 4.922989 3.849711 2.508925 0.000000 10 H 3.834404 2.943410 3.099593 1.763111 0.000000 11 H 3.821449 2.357780 3.094666 1.763232 1.754700 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.661809 1.343120 -0.001383 2 6 0 0.616107 -0.166950 0.006762 3 8 0 -0.613898 -0.740231 -0.003981 4 6 0 -1.837755 0.017409 0.001261 5 1 0 -1.922510 0.624903 0.891066 6 1 0 -2.624004 -0.717058 -0.009036 7 1 0 -1.918105 0.644962 -0.874908 8 8 0 1.586697 -0.865652 -0.000598 9 1 0 1.697598 1.640816 -0.005862 10 1 0 0.174323 1.750801 0.875101 11 1 0 0.169345 1.741163 -0.879566 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1024740 4.3218447 3.0406275 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.0903169985 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.331974756 A.U. after 13 cycles Convg = 0.2182D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001200526 -0.001177631 -0.000349954 2 6 0.002532191 0.003593640 -0.001143423 3 8 0.001210037 -0.000988075 0.000330759 4 6 0.000000072 -0.000070398 0.001129520 5 1 0.000495731 -0.000157207 -0.000345446 6 1 0.000874170 -0.000007356 -0.000023336 7 1 0.000488916 0.000115079 -0.000273579 8 8 -0.004135332 -0.001270189 0.001661136 9 1 -0.000116285 -0.000053672 -0.000530605 10 1 -0.000029203 -0.000399475 -0.000428111 11 1 -0.000119771 0.000415285 -0.000026961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135332 RMS 0.001245592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004344547 RMS 0.001250585 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 7.15D-01 RLast= 7.11D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00618 0.01258 0.01653 0.06941 Eigenvalues --- 0.07313 0.09960 0.10663 0.14188 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16389 0.22084 Eigenvalues --- 0.25059 0.28176 0.29476 0.34425 0.34564 Eigenvalues --- 0.34837 0.35331 0.35365 0.35807 0.40603 Eigenvalues --- 0.49794 1.025891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.72784388D-04. Quartic linear search produced a step of -0.22217. Iteration 1 RMS(Cart)= 0.03695418 RMS(Int)= 0.00148622 Iteration 2 RMS(Cart)= 0.00186018 RMS(Int)= 0.00096493 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00096493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85497 0.00133 -0.00022 0.00249 0.00227 2.85724 R2 2.03662 0.00027 -0.00012 0.00057 0.00045 2.03707 R3 2.04586 0.00047 -0.00025 0.00159 0.00134 2.04720 R4 2.04594 0.00029 -0.00026 0.00122 0.00097 2.04691 R5 2.56452 0.00310 0.00710 -0.01745 -0.01035 2.55417 R6 2.26001 0.00434 0.00039 0.00133 0.00172 2.26173 R7 2.72007 0.00137 0.00126 -0.00067 0.00059 2.72066 R8 2.04229 0.00037 0.00013 -0.00020 -0.00007 2.04222 R9 2.03331 0.00060 0.00069 -0.00144 -0.00075 2.03255 R10 2.04226 0.00030 0.00012 -0.00031 -0.00020 2.04207 A1 1.88093 0.00057 -0.00621 0.02034 0.01413 1.89506 A2 1.93735 0.00038 0.00070 0.00002 0.00071 1.93807 A3 1.93702 -0.00027 0.00047 -0.00280 -0.00232 1.93470 A4 1.90933 -0.00046 0.00103 -0.00493 -0.00392 1.90542 A5 1.90947 -0.00029 0.00103 -0.00480 -0.00376 1.90571 A6 1.88959 0.00006 0.00291 -0.00796 -0.00505 1.88455 A7 2.03713 0.00183 0.00423 -0.00707 -0.00622 2.03091 A8 2.16442 -0.00193 -0.00359 0.00577 -0.00119 2.16322 A9 2.08142 0.00012 -0.00059 0.00417 0.00018 2.08161 A10 2.15107 0.00339 -0.00170 0.01868 0.01698 2.16805 A11 1.94502 0.00049 0.00157 -0.00273 -0.00115 1.94387 A12 1.83587 0.00072 0.00355 -0.00736 -0.00380 1.83207 A13 1.94541 0.00045 0.00157 -0.00298 -0.00140 1.94400 A14 1.91163 -0.00057 -0.00279 0.00596 0.00318 1.91481 A15 1.91268 -0.00052 -0.00119 0.00134 0.00016 1.91284 A16 1.91164 -0.00058 -0.00280 0.00587 0.00308 1.91472 D1 -3.12738 -0.00064 -0.00302 -0.08602 -0.08892 3.06689 D2 -0.00843 0.00067 0.00228 0.06371 0.06590 0.05747 D3 1.06534 -0.00066 -0.00083 -0.09273 -0.09347 0.97187 D4 -2.09890 0.00066 0.00447 0.05699 0.06135 -2.03755 D5 -1.03694 -0.00081 -0.00532 -0.08081 -0.08602 -1.12296 D6 2.08201 0.00050 -0.00002 0.06892 0.06879 2.15080 D7 -0.01957 0.00052 0.00163 0.06985 0.07140 0.05184 D8 -3.13965 -0.00070 -0.00341 -0.07243 -0.07577 3.06777 D9 -1.07064 0.00003 -0.00030 0.00262 0.00231 -1.06832 D10 -3.14064 0.00001 0.00007 0.00131 0.00137 -3.13927 D11 1.07231 0.00004 0.00044 0.00024 0.00069 1.07300 Item Value Threshold Converged? Maximum Force 0.004345 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.106668 0.001800 NO RMS Displacement 0.036908 0.001200 NO Predicted change in Energy=-2.260064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021353 0.001772 0.024811 2 6 0 -0.021452 0.048982 1.536058 3 8 0 1.187913 0.004737 2.137993 4 6 0 2.442846 -0.020914 1.432830 5 1 0 2.523497 -0.896110 0.803997 6 1 0 3.193331 -0.056822 2.202480 7 1 0 2.576832 0.868899 0.834493 8 8 0 -1.011207 -0.009574 2.206442 9 1 0 -1.042860 -0.032078 -0.317823 10 1 0 0.504450 -0.873576 -0.336989 11 1 0 0.463873 0.877683 -0.388234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511984 0.000000 3 O 2.434722 1.351609 0.000000 4 C 2.838188 2.467449 1.439711 0.000000 5 H 2.808839 2.811738 2.091615 1.080696 0.000000 6 H 3.883280 3.284835 2.007398 1.075582 1.763189 7 H 2.856231 2.813455 2.091645 1.080614 1.766078 8 O 2.395716 1.196855 2.200232 3.539646 3.904732 9 H 1.077971 2.118188 3.317941 3.900649 3.837177 10 H 1.083329 2.153135 2.713685 2.759832 2.319246 11 H 1.083176 2.150624 2.769132 2.835505 2.968132 6 7 8 9 10 6 H 0.000000 7 H 1.763070 0.000000 8 O 4.204805 3.940556 0.000000 9 H 4.929285 3.904070 2.524564 0.000000 10 H 3.787620 2.950145 3.084276 1.761436 0.000000 11 H 3.877504 2.441257 3.113749 1.761496 1.752479 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.666044 1.342187 0.003263 2 6 0 0.617450 -0.168270 -0.044202 3 8 0 -0.611063 -0.730671 -0.008019 4 6 0 -1.842612 0.014815 0.009491 5 1 0 -1.908589 0.645972 0.884243 6 1 0 -2.617878 -0.730093 0.040328 7 1 0 -1.951264 0.617142 -0.881084 8 8 0 1.584540 -0.870394 0.020753 9 1 0 1.697880 1.651518 0.043893 10 1 0 0.146497 1.720885 0.875192 11 1 0 0.200245 1.770711 -0.875754 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1104213 4.3139589 3.0385991 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1063721224 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.330899184 A.U. after 12 cycles Convg = 0.9619D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368505 0.007275541 -0.002078048 2 6 -0.001020131 -0.022031544 -0.004393435 3 8 0.004983865 0.005574067 0.004060009 4 6 -0.001652006 0.000749148 0.000555508 5 1 0.000673717 -0.000105513 -0.000049318 6 1 0.001298986 -0.000016003 -0.000218861 7 1 0.000710469 0.000257149 -0.000469406 8 8 -0.003971150 0.008080986 0.001392943 9 1 -0.000293433 0.000372558 0.000886323 10 1 -0.000450153 -0.000391901 0.001424741 11 1 0.000088342 0.000235513 -0.001110456 ------------------------------------------------------------------- Cartesian Forces: Max 0.022031544 RMS 0.004702710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006897598 RMS 0.002448362 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 Trust test=-4.76D+00 RLast= 2.20D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00231 0.01258 0.01636 0.05732 0.06955 Eigenvalues --- 0.07360 0.09981 0.10687 0.14415 0.15999 Eigenvalues --- 0.16000 0.16004 0.16099 0.16578 0.22122 Eigenvalues --- 0.24964 0.25500 0.29100 0.34429 0.34549 Eigenvalues --- 0.34758 0.35345 0.35359 0.35581 0.40750 Eigenvalues --- 0.44509 0.981461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37100087D-04. Quartic linear search produced a step of -0.85613. Iteration 1 RMS(Cart)= 0.03481721 RMS(Int)= 0.00089240 Iteration 2 RMS(Cart)= 0.00139916 RMS(Int)= 0.00013110 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00013110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85724 0.00064 -0.00194 0.00491 0.00297 2.86020 R2 2.03707 -0.00002 -0.00039 0.00078 0.00039 2.03746 R3 2.04720 -0.00038 -0.00114 0.00112 -0.00002 2.04717 R4 2.04691 0.00065 -0.00083 0.00110 0.00027 2.04718 R5 2.55417 0.00690 0.00886 0.00687 0.01573 2.56990 R6 2.26173 0.00367 -0.00147 0.00464 0.00317 2.26490 R7 2.72066 0.00097 -0.00051 0.00300 0.00250 2.72316 R8 2.04222 0.00016 0.00006 0.00110 0.00116 2.04338 R9 2.03255 0.00075 0.00065 0.00181 0.00246 2.03501 R10 2.04207 0.00056 0.00017 0.00109 0.00125 2.04332 A1 1.89506 -0.00143 -0.01210 0.00302 -0.00907 1.88599 A2 1.93807 -0.00205 -0.00061 0.00041 -0.00020 1.93787 A3 1.93470 0.00211 0.00199 0.00058 0.00257 1.93727 A4 1.90542 0.00102 0.00335 -0.00262 0.00074 1.90616 A5 1.90571 -0.00008 0.00322 -0.00261 0.00061 1.90632 A6 1.88455 0.00047 0.00432 0.00107 0.00539 1.88993 A7 2.03091 0.00279 0.00532 0.00712 0.01284 2.04375 A8 2.16322 -0.00184 0.00102 -0.00741 -0.00600 2.15722 A9 2.08161 -0.00003 -0.00016 0.00037 0.00061 2.08221 A10 2.16805 0.00017 -0.01454 0.01235 -0.00219 2.16586 A11 1.94387 0.00047 0.00099 0.00286 0.00383 1.94770 A12 1.83207 0.00129 0.00325 0.00430 0.00754 1.83960 A13 1.94400 0.00069 0.00120 0.00278 0.00397 1.94798 A14 1.91481 -0.00095 -0.00272 -0.00336 -0.00609 1.90871 A15 1.91284 -0.00059 -0.00014 -0.00313 -0.00327 1.90957 A16 1.91472 -0.00089 -0.00263 -0.00337 -0.00602 1.90871 D1 3.06689 0.00396 0.07612 0.00082 0.07687 -3.13943 D2 0.05747 -0.00417 -0.05642 -0.00001 -0.05634 0.00113 D3 0.97187 0.00487 0.08002 0.00188 0.08183 1.05369 D4 -2.03755 -0.00325 -0.05252 0.00105 -0.05138 -2.08894 D5 -1.12296 0.00423 0.07365 -0.00012 0.07344 -1.04952 D6 2.15080 -0.00389 -0.05889 -0.00096 -0.05977 2.09103 D7 0.05184 -0.00299 -0.06113 0.00219 -0.05920 -0.00736 D8 3.06777 0.00458 0.06486 0.00232 0.06745 3.13522 D9 -1.06832 -0.00022 -0.00198 0.00012 -0.00185 -1.07018 D10 -3.13927 -0.00009 -0.00118 0.00010 -0.00107 -3.14034 D11 1.07300 -0.00015 -0.00059 0.00013 -0.00046 1.07254 Item Value Threshold Converged? Maximum Force 0.006898 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.092054 0.001800 NO RMS Displacement 0.034215 0.001200 NO Predicted change in Energy=-1.053110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029899 -0.001263 0.017020 2 6 0 -0.021361 0.000269 1.530550 3 8 0 1.192755 -0.003794 2.143185 4 6 0 2.451460 -0.018177 1.441738 5 1 0 2.557820 -0.905650 0.833211 6 1 0 3.206684 -0.019059 2.209406 7 1 0 2.571782 0.859334 0.821529 8 8 0 -1.015878 0.005843 2.199420 9 1 0 -1.056811 0.004586 -0.311435 10 1 0 0.464372 -0.882533 -0.373669 11 1 0 0.474945 0.873443 -0.374898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513554 0.000000 3 O 2.452645 1.359933 0.000000 4 C 2.861337 2.474485 1.441032 0.000000 5 H 2.860134 2.821196 2.095896 1.081308 0.000000 6 H 3.909263 3.298711 2.015075 1.076883 1.760961 7 H 2.855977 2.822250 2.096063 1.081278 1.765078 8 O 2.394801 1.198533 2.209370 3.549239 3.933022 9 H 1.078177 2.113073 3.329531 3.922002 3.899268 10 H 1.083318 2.154373 2.763563 2.826895 2.416530 11 H 1.083319 2.153946 2.761438 2.828739 2.993838 6 7 8 9 10 6 H 0.000000 7 H 1.760931 0.000000 8 O 4.222647 3.936792 0.000000 9 H 4.953037 3.896265 2.511188 0.000000 10 H 3.864989 2.983919 3.098570 1.762058 0.000000 11 H 3.864917 2.414199 3.098773 1.762163 1.756008 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.691385 1.340437 -0.000543 2 6 0 0.615215 -0.171199 -0.000168 3 8 0 -0.625071 -0.728959 -0.003365 4 6 0 -1.851233 0.028058 0.001758 5 1 0 -1.936115 0.642143 0.887715 6 1 0 -2.640004 -0.705091 -0.001375 7 1 0 -1.937945 0.651626 -0.877337 8 8 0 1.578857 -0.883851 0.001725 9 1 0 1.731967 1.622664 -0.000004 10 1 0 0.209292 1.754228 0.876921 11 1 0 0.210320 1.753131 -0.879087 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0730899 4.2756842 3.0144681 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.5657577245 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.332029437 A.U. after 12 cycles Convg = 0.8325D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672728 -0.000012215 0.000093345 2 6 0.000064043 0.000063325 -0.000155357 3 8 -0.000456623 -0.000050819 -0.000321701 4 6 -0.000861164 0.000009703 -0.000257969 5 1 -0.000194620 -0.000114054 -0.000056135 6 1 -0.000208557 0.000002437 0.000102479 7 1 -0.000203526 0.000126489 -0.000060150 8 8 0.000819828 -0.000013585 -0.000164025 9 1 -0.000001840 -0.000001950 0.000525223 10 1 0.000190196 -0.000057532 0.000154463 11 1 0.000179537 0.000048200 0.000139826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861164 RMS 0.000295322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002630573 RMS 0.000697499 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 Trust test= 5.19D-01 RLast= 3.80D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00231 0.01257 0.01630 0.05686 0.06996 Eigenvalues --- 0.07415 0.09909 0.10633 0.15799 0.16000 Eigenvalues --- 0.16000 0.16116 0.16461 0.16733 0.21989 Eigenvalues --- 0.25108 0.29001 0.31299 0.34429 0.34569 Eigenvalues --- 0.34810 0.35307 0.35358 0.35705 0.40779 Eigenvalues --- 0.56574 0.973121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02829731D-05. Quartic linear search produced a step of -0.31037. Iteration 1 RMS(Cart)= 0.00816292 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86020 -0.00092 -0.00162 -0.00055 -0.00218 2.85803 R2 2.03746 -0.00016 -0.00026 -0.00005 -0.00031 2.03714 R3 2.04717 0.00008 -0.00041 0.00048 0.00007 2.04724 R4 2.04718 0.00007 -0.00038 0.00044 0.00006 2.04723 R5 2.56990 -0.00199 -0.00167 -0.00026 -0.00193 2.56797 R6 2.26490 -0.00077 -0.00152 0.00096 -0.00055 2.26435 R7 2.72316 -0.00115 -0.00096 -0.00064 -0.00159 2.72156 R8 2.04338 0.00011 -0.00034 0.00049 0.00016 2.04353 R9 2.03501 -0.00007 -0.00053 0.00043 -0.00010 2.03491 R10 2.04332 0.00011 -0.00033 0.00050 0.00017 2.04349 A1 1.88599 -0.00062 -0.00157 -0.00166 -0.00323 1.88276 A2 1.93787 -0.00015 -0.00016 -0.00033 -0.00049 1.93738 A3 1.93727 -0.00011 -0.00008 -0.00034 -0.00041 1.93685 A4 1.90616 0.00040 0.00099 0.00076 0.00174 1.90790 A5 1.90632 0.00039 0.00098 0.00076 0.00174 1.90806 A6 1.88993 0.00012 -0.00010 0.00085 0.00075 1.89068 A7 2.04375 -0.00142 -0.00205 -0.00104 -0.00307 2.04067 A8 2.15722 0.00107 0.00223 0.00008 0.00233 2.15956 A9 2.08221 0.00035 -0.00025 0.00096 0.00074 2.08295 A10 2.16586 -0.00263 -0.00459 -0.00218 -0.00677 2.15909 A11 1.94770 -0.00020 -0.00083 0.00015 -0.00068 1.94702 A12 1.83960 -0.00020 -0.00116 0.00082 -0.00034 1.83927 A13 1.94798 -0.00023 -0.00080 0.00002 -0.00078 1.94720 A14 1.90871 0.00024 0.00090 -0.00018 0.00072 1.90944 A15 1.90957 0.00016 0.00097 -0.00058 0.00038 1.90995 A16 1.90871 0.00025 0.00091 -0.00019 0.00073 1.90943 D1 -3.13943 -0.00002 0.00374 -0.00415 -0.00041 -3.13984 D2 0.00113 0.00001 -0.00296 0.00270 -0.00026 0.00086 D3 1.05369 -0.00003 0.00361 -0.00383 -0.00022 1.05347 D4 -2.08894 0.00000 -0.00309 0.00301 -0.00008 -2.08901 D5 -1.04952 0.00000 0.00391 -0.00446 -0.00056 -1.05008 D6 2.09103 0.00003 -0.00280 0.00238 -0.00041 2.09062 D7 -0.00736 0.00004 -0.00379 0.00441 0.00061 -0.00675 D8 3.13522 0.00001 0.00258 -0.00212 0.00047 3.13569 D9 -1.07018 0.00005 -0.00014 0.00036 0.00022 -1.06996 D10 -3.14034 0.00000 -0.00009 0.00001 -0.00008 -3.14042 D11 1.07254 -0.00005 -0.00007 -0.00027 -0.00034 1.07220 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.019467 0.001800 NO RMS Displacement 0.008166 0.001200 NO Predicted change in Energy=-1.863867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022986 -0.001378 0.019769 2 6 0 -0.021230 0.000372 1.532170 3 8 0 1.191110 -0.003980 2.146053 4 6 0 2.445301 -0.018132 1.438276 5 1 0 2.547570 -0.905527 0.828786 6 1 0 3.204335 -0.019342 2.202099 7 1 0 2.561480 0.859843 0.817776 8 8 0 -1.016936 0.006193 2.198740 9 1 0 -1.049329 0.004325 -0.309919 10 1 0 0.473069 -0.882940 -0.368090 11 1 0 0.483484 0.873564 -0.369602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512403 0.000000 3 O 2.448493 1.358911 0.000000 4 C 2.846908 2.468387 1.440189 0.000000 5 H 2.842491 2.813208 2.094747 1.081391 0.000000 6 H 3.895958 3.294460 2.014064 1.076829 1.761435 7 H 2.838659 2.814150 2.094856 1.081368 1.765459 8 O 2.394976 1.198240 2.208698 3.544853 3.926030 9 H 1.078011 2.109572 3.324370 3.907573 3.881001 10 H 1.083355 2.153035 2.758454 2.810791 2.395115 11 H 1.083349 2.152658 2.756689 2.812876 2.976869 6 7 8 9 10 6 H 0.000000 7 H 1.761414 0.000000 8 O 4.221350 3.929484 0.000000 9 H 4.940087 3.878344 2.508869 0.000000 10 H 3.848570 2.967328 3.098272 1.763043 0.000000 11 H 3.848891 2.393350 3.098382 1.763138 1.756536 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.677447 1.341849 -0.000511 2 6 0 0.615509 -0.169285 -0.000178 3 8 0 -0.620305 -0.734434 -0.003114 4 6 0 -1.845399 0.022710 0.001638 5 1 0 -1.929230 0.637251 0.887482 6 1 0 -2.634224 -0.710303 -0.001189 7 1 0 -1.930946 0.645890 -0.877956 8 8 0 1.583913 -0.874956 0.001609 9 1 0 1.716114 1.630427 0.000219 10 1 0 0.191369 1.750594 0.877163 11 1 0 0.192708 1.749619 -0.879372 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0873753 4.2931712 3.0247911 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7568569976 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.332048194 A.U. after 9 cycles Convg = 0.9588D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050336 -0.000015012 -0.000047516 2 6 0.000128385 0.000051946 0.000047694 3 8 -0.000102395 -0.000050047 0.000037661 4 6 -0.000106325 0.000015154 0.000016132 5 1 0.000011818 0.000010928 0.000009161 6 1 -0.000038094 0.000000479 -0.000007036 7 1 0.000008406 -0.000006369 0.000006261 8 8 0.000188320 -0.000005847 -0.000041045 9 1 0.000008830 -0.000000636 -0.000034290 10 1 -0.000021171 0.000039541 0.000012299 11 1 -0.000027439 -0.000040138 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188320 RMS 0.000054393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192368 RMS 0.000066875 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 Trust test= 1.01D+00 RLast= 9.70D-03 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00231 0.01257 0.01620 0.05790 0.07008 Eigenvalues --- 0.07446 0.09931 0.10637 0.15831 0.15984 Eigenvalues --- 0.16000 0.16169 0.16494 0.16707 0.22358 Eigenvalues --- 0.25235 0.29306 0.33103 0.34429 0.34581 Eigenvalues --- 0.34806 0.35357 0.35608 0.35892 0.40839 Eigenvalues --- 0.53656 0.956281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.53697266D-07. Quartic linear search produced a step of -0.00724. Iteration 1 RMS(Cart)= 0.00089869 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85803 0.00007 0.00002 0.00014 0.00016 2.85819 R2 2.03714 0.00000 0.00000 -0.00001 -0.00001 2.03713 R3 2.04724 -0.00005 0.00000 -0.00013 -0.00013 2.04711 R4 2.04723 -0.00005 0.00000 -0.00013 -0.00013 2.04711 R5 2.56797 -0.00017 0.00001 -0.00040 -0.00039 2.56758 R6 2.26435 -0.00018 0.00000 -0.00021 -0.00020 2.26414 R7 2.72156 -0.00012 0.00001 -0.00031 -0.00030 2.72126 R8 2.04353 -0.00001 0.00000 -0.00005 -0.00005 2.04349 R9 2.03491 -0.00003 0.00000 -0.00010 -0.00010 2.03481 R10 2.04349 -0.00001 0.00000 -0.00003 -0.00003 2.04346 A1 1.88276 0.00005 0.00002 0.00015 0.00017 1.88293 A2 1.93738 -0.00001 0.00000 -0.00009 -0.00009 1.93729 A3 1.93685 0.00002 0.00000 0.00011 0.00011 1.93697 A4 1.90790 -0.00002 -0.00001 -0.00005 -0.00006 1.90784 A5 1.90806 -0.00003 -0.00001 -0.00007 -0.00008 1.90798 A6 1.89068 -0.00001 -0.00001 -0.00005 -0.00006 1.89062 A7 2.04067 0.00019 0.00002 0.00069 0.00071 2.04139 A8 2.15956 -0.00002 -0.00002 -0.00004 -0.00005 2.15950 A9 2.08295 -0.00018 -0.00001 -0.00065 -0.00066 2.08229 A10 2.15909 -0.00004 0.00005 -0.00026 -0.00021 2.15888 A11 1.94702 0.00002 0.00000 0.00015 0.00015 1.94717 A12 1.83927 -0.00004 0.00000 -0.00027 -0.00027 1.83900 A13 1.94720 0.00002 0.00001 0.00011 0.00011 1.94731 A14 1.90944 0.00000 -0.00001 -0.00003 -0.00003 1.90940 A15 1.90995 0.00000 0.00000 0.00006 0.00005 1.91000 A16 1.90943 0.00000 -0.00001 -0.00002 -0.00003 1.90941 D1 -3.13984 -0.00001 0.00000 -0.00074 -0.00073 -3.14057 D2 0.00086 0.00001 0.00000 -0.00027 -0.00027 0.00059 D3 1.05347 -0.00001 0.00000 -0.00072 -0.00071 1.05276 D4 -2.08901 0.00000 0.00000 -0.00025 -0.00025 -2.08926 D5 -1.05008 -0.00001 0.00000 -0.00066 -0.00066 -1.05074 D6 2.09062 0.00001 0.00000 -0.00020 -0.00019 2.09043 D7 -0.00675 0.00003 0.00000 0.00172 0.00171 -0.00504 D8 3.13569 0.00001 0.00000 0.00127 0.00127 3.13696 D9 -1.06996 -0.00001 0.00000 -0.00024 -0.00024 -1.07019 D10 -3.14042 0.00000 0.00000 -0.00012 -0.00012 -3.14054 D11 1.07220 0.00001 0.00000 0.00002 0.00002 1.07222 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-2.777739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023226 -0.001621 0.019509 2 6 0 -0.020795 0.000593 1.531992 3 8 0 1.191194 -0.004610 2.146110 4 6 0 2.445290 -0.018009 1.438475 5 1 0 2.547769 -0.904713 0.828059 6 1 0 3.204031 -0.020093 2.202513 7 1 0 2.561701 0.860668 0.819041 8 8 0 -1.016147 0.007014 2.198890 9 1 0 -1.049653 0.004112 -0.309899 10 1 0 0.472511 -0.883347 -0.368185 11 1 0 0.483195 0.873005 -0.370448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512486 0.000000 3 O 2.448930 1.358707 0.000000 4 C 2.847333 2.467928 1.440030 0.000000 5 H 2.842418 2.812938 2.094693 1.081366 0.000000 6 H 3.896284 3.293862 2.013687 1.076776 1.761350 7 H 2.839831 2.813772 2.094782 1.081353 1.765459 8 O 2.394926 1.198132 2.208002 3.544066 3.925802 9 H 1.078005 2.109769 3.324673 3.907931 3.881024 10 H 1.083284 2.152992 2.758689 2.811528 2.395444 11 H 1.083282 2.152763 2.757632 2.813525 2.976435 6 7 8 9 10 6 H 0.000000 7 H 1.761341 0.000000 8 O 4.220267 3.928576 0.000000 9 H 4.940306 3.879442 2.509015 0.000000 10 H 3.849012 2.969143 3.098180 1.762941 0.000000 11 H 3.849766 2.394833 3.098301 1.763027 1.756386 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.678455 1.341804 -0.000386 2 6 0 0.615185 -0.169359 -0.000222 3 8 0 -0.620539 -0.734218 -0.002386 4 6 0 -1.845210 0.023313 0.001264 5 1 0 -1.929082 0.639004 0.886274 6 1 0 -2.634074 -0.709581 -0.000663 7 1 0 -1.930615 0.645294 -0.879173 8 8 0 1.582919 -0.875765 0.001261 9 1 0 1.717320 1.629647 0.000423 10 1 0 0.192725 1.750763 0.877294 11 1 0 0.194103 1.750190 -0.879092 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0846997 4.2946112 3.0251961 Standard basis: 3-21G (6D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 93 primitive gaussians, 57 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.7678614094 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (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) 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. Keep R1 integrals in memory in canonical form, NReq= 2293756. SCF Done: E(RHF) = -265.332048420 A.U. after 10 cycles Convg = 0.2946D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005143 -0.000005818 0.000015351 2 6 0.000043818 0.000004513 0.000029985 3 8 0.000042467 -0.000028082 -0.000050301 4 6 -0.000007788 0.000012909 0.000032750 5 1 0.000003102 -0.000003067 -0.000007375 6 1 0.000025480 0.000000784 -0.000005119 7 1 -0.000001673 0.000005429 -0.000009449 8 8 -0.000118359 0.000011675 0.000007046 9 1 -0.000002145 0.000002450 0.000003425 10 1 0.000006291 -0.000005746 -0.000005592 11 1 0.000003666 0.000004952 -0.000010720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118359 RMS 0.000027470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102312 RMS 0.000028381 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 Trust test= 8.12D-01 RLast= 2.79D-03 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00231 0.01237 0.01321 0.05829 0.07000 Eigenvalues --- 0.07445 0.10034 0.10637 0.15767 0.15975 Eigenvalues --- 0.16029 0.16184 0.16443 0.16731 0.22754 Eigenvalues --- 0.27072 0.29327 0.34424 0.34554 0.34659 Eigenvalues --- 0.34884 0.35357 0.35721 0.40716 0.41201 Eigenvalues --- 0.53768 1.026461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.45100047D-08. Quartic linear search produced a step of -0.15810. Iteration 1 RMS(Cart)= 0.00065778 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85819 0.00000 -0.00002 0.00006 0.00003 2.85822 R2 2.03713 0.00000 0.00000 0.00000 0.00000 2.03714 R3 2.04711 0.00001 0.00002 -0.00001 0.00001 2.04712 R4 2.04711 0.00001 0.00002 -0.00001 0.00001 2.04712 R5 2.56758 0.00004 0.00006 -0.00009 -0.00003 2.56756 R6 2.26414 0.00010 0.00003 0.00004 0.00008 2.26422 R7 2.72126 0.00001 0.00005 -0.00008 -0.00003 2.72123 R8 2.04349 0.00001 0.00001 0.00001 0.00002 2.04350 R9 2.03481 0.00001 0.00002 0.00001 0.00002 2.03483 R10 2.04346 0.00001 0.00000 0.00002 0.00003 2.04349 A1 1.88293 -0.00001 -0.00003 0.00005 0.00002 1.88296 A2 1.93729 0.00000 0.00001 -0.00002 0.00000 1.93729 A3 1.93697 0.00001 -0.00002 0.00009 0.00007 1.93704 A4 1.90784 0.00000 0.00001 -0.00002 -0.00001 1.90783 A5 1.90798 0.00000 0.00001 -0.00005 -0.00004 1.90794 A6 1.89062 -0.00001 0.00001 -0.00006 -0.00005 1.89057 A7 2.04139 -0.00006 -0.00011 0.00001 -0.00010 2.04129 A8 2.15950 -0.00004 0.00001 -0.00014 -0.00013 2.15937 A9 2.08229 0.00010 0.00010 0.00013 0.00024 2.08253 A10 2.15888 0.00001 0.00003 -0.00003 0.00001 2.15889 A11 1.94717 0.00000 -0.00002 0.00004 0.00001 1.94718 A12 1.83900 0.00004 0.00004 0.00011 0.00016 1.83915 A13 1.94731 -0.00001 -0.00002 -0.00003 -0.00004 1.94727 A14 1.90940 -0.00001 0.00001 -0.00003 -0.00003 1.90938 A15 1.91000 -0.00001 -0.00001 -0.00006 -0.00007 1.90993 A16 1.90941 -0.00001 0.00000 -0.00003 -0.00002 1.90938 D1 -3.14057 0.00000 0.00012 -0.00024 -0.00012 -3.14069 D2 0.00059 0.00000 0.00004 -0.00001 0.00004 0.00063 D3 1.05276 0.00000 0.00011 -0.00023 -0.00012 1.05264 D4 -2.08926 0.00000 0.00004 -0.00001 0.00003 -2.08923 D5 -1.05074 0.00000 0.00010 -0.00022 -0.00011 -1.05085 D6 2.09043 0.00000 0.00003 0.00001 0.00004 2.09047 D7 -0.00504 0.00002 -0.00027 0.00162 0.00134 -0.00370 D8 3.13696 0.00002 -0.00020 0.00140 0.00120 3.13816 D9 -1.07019 0.00001 0.00004 -0.00014 -0.00010 -1.07030 D10 -3.14054 0.00000 0.00002 -0.00019 -0.00017 -3.14072 D11 1.07222 -0.00001 0.00000 -0.00022 -0.00022 1.07200 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001565 0.001800 YES RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-5.047574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5125 -DE/DX = 0.0 ! ! R2 R(1,9) 1.078 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3587 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1981 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.44 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,9) 107.8842 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9985 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.9801 -DE/DX = 0.0 ! ! A4 A(9,1,10) 109.311 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.319 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9629 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 123.7305 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.3066 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 123.6948 -DE/DX = 0.0 ! ! A11 A(3,4,5) 111.5647 -DE/DX = 0.0 ! ! A12 A(3,4,6) 105.3668 -DE/DX = 0.0 ! ! A13 A(3,4,7) 111.5729 -DE/DX = 0.0 ! ! A14 A(5,4,6) 109.4007 -DE/DX = 0.0 ! ! A15 A(5,4,7) 109.4351 -DE/DX = 0.0 ! ! A16 A(6,4,7) 109.4009 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.9416 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 0.034 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 60.3185 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) -119.7059 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -60.2028 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) 119.7728 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.2888 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 179.7345 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -61.3176 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -179.9397 -DE/DX = 0.0 ! ! D11 D(2,3,4,7) 61.4337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023226 -0.001621 0.019509 2 6 0 -0.020795 0.000593 1.531992 3 8 0 1.191194 -0.004610 2.146110 4 6 0 2.445290 -0.018009 1.438475 5 1 0 2.547769 -0.904713 0.828059 6 1 0 3.204031 -0.020093 2.202513 7 1 0 2.561701 0.860668 0.819041 8 8 0 -1.016147 0.007014 2.198890 9 1 0 -1.049653 0.004112 -0.309899 10 1 0 0.472511 -0.883347 -0.368185 11 1 0 0.483195 0.873005 -0.370448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512486 0.000000 3 O 2.448930 1.358707 0.000000 4 C 2.847333 2.467928 1.440030 0.000000 5 H 2.842418 2.812938 2.094693 1.081366 0.000000 6 H 3.896284 3.293862 2.013687 1.076776 1.761350 7 H 2.839831 2.813772 2.094782 1.081353 1.765459 8 O 2.394926 1.198132 2.208002 3.544066 3.925802 9 H 1.078005 2.109769 3.324673 3.907931 3.881024 10 H 1.083284 2.152992 2.758689 2.811528 2.395444 11 H 1.083282 2.152763 2.757632 2.813525 2.976435 6 7 8 9 10 6 H 0.000000 7 H 1.761341 0.000000 8 O 4.220267 3.928576 0.000000 9 H 4.940306 3.879442 2.509015 0.000000 10 H 3.849012 2.969143 3.098180 1.762941 0.000000 11 H 3.849766 2.394833 3.098301 1.763027 1.756386 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group C1[X(C3H6O2)] Deg. of freedom 27 Full point group C1 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 6 0 0.678455 1.341804 -0.000386 2 6 0 0.615185 -0.169359 -0.000222 3 8 0 -0.620539 -0.734218 -0.002386 4 6 0 -1.845210 0.023313 0.001264 5 1 0 -1.929082 0.639004 0.886274 6 1 0 -2.634074 -0.709581 -0.000663 7 1 0 -1.930615 0.645294 -0.879173 8 8 0 1.582919 -0.875765 0.001261 9 1 0 1.717320 1.629647 0.000423 10 1 0 0.192725 1.750763 0.877294 11 1 0 0.194103 1.750190 -0.879092 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0846997 4.2946112 3.0251961 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49255 -20.44035 -11.33168 -11.24531 -11.19050 Alpha occ. eigenvalues -- -1.45422 -1.36448 -1.02917 -0.98191 -0.77185 Alpha occ. eigenvalues -- -0.69489 -0.67983 -0.66652 -0.60393 -0.59089 Alpha occ. eigenvalues -- -0.57832 -0.54183 -0.50314 -0.43362 -0.42640 Alpha virt. eigenvalues -- 0.19245 0.23857 0.28609 0.29267 0.32008 Alpha virt. eigenvalues -- 0.33781 0.34609 0.40734 0.41556 0.59544 Alpha virt. eigenvalues -- 0.60367 0.84907 0.88420 0.92544 0.96337 Alpha virt. eigenvalues -- 1.00693 1.03384 1.05359 1.11975 1.17871 Alpha virt. eigenvalues -- 1.25555 1.27805 1.30541 1.33740 1.36199 Alpha virt. eigenvalues -- 1.47202 1.59817 1.86018 1.87829 1.95513 Alpha virt. eigenvalues -- 1.99533 2.00749 2.09162 2.20891 2.56796 Alpha virt. eigenvalues -- 3.52378 3.63202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.722227 0.143329 -0.090267 -0.013969 0.001390 -0.000198 2 C 0.143329 4.365934 0.200238 -0.044516 -0.003443 0.001543 3 O -0.090267 0.200238 8.527183 0.203970 -0.031612 -0.024187 4 C -0.013969 -0.044516 0.203970 5.030324 0.353081 0.380033 5 H 0.001390 -0.003443 -0.031612 0.353081 0.546453 -0.028773 6 H -0.000198 0.001543 -0.024187 0.380033 -0.028773 0.451895 7 H 0.001412 -0.003467 -0.031618 0.353035 -0.039058 -0.028776 8 O -0.096320 0.564477 -0.055223 0.001035 -0.000019 -0.000024 9 H 0.352400 -0.032188 0.001981 0.000228 -0.000054 0.000003 10 H 0.357287 -0.035116 0.001264 -0.000431 0.000488 0.000026 11 H 0.357253 -0.035158 0.001280 -0.000437 0.000004 0.000025 7 8 9 10 11 1 C 0.001412 -0.096320 0.352400 0.357287 0.357253 2 C -0.003467 0.564477 -0.032188 -0.035116 -0.035158 3 O -0.031618 -0.055223 0.001981 0.001264 0.001280 4 C 0.353035 0.001035 0.000228 -0.000431 -0.000437 5 H -0.039058 -0.000019 -0.000054 0.000488 0.000004 6 H -0.028776 -0.000024 0.000003 0.000026 0.000025 7 H 0.546542 -0.000020 -0.000055 -0.000004 0.000482 8 O -0.000020 8.157879 0.004201 0.001042 0.001042 9 H -0.000055 0.004201 0.441036 -0.017116 -0.017098 10 H -0.000004 0.001042 -0.017116 0.473484 -0.021604 11 H 0.000482 0.001042 -0.017098 -0.021604 0.473446 Mulliken atomic charges: 1 1 C -0.734545 2 C 0.878368 3 O -0.703010 4 C -0.262354 5 H 0.201543 6 H 0.248433 7 H 0.201528 8 O -0.578071 9 H 0.266663 10 H 0.240680 11 H 0.240764 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013562 2 C 0.878368 3 O -0.703010 4 C 0.389151 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.578071 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 428.0054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2979 Y= 3.9895 Z= 0.0040 Tot= 5.1762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2919 YY= -32.7150 ZZ= -29.2927 XY= 2.8650 XZ= -0.0132 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4747 YY= -1.9484 ZZ= 1.4738 XY= 2.8650 XZ= -0.0132 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8796 YYY= -1.1224 ZZZ= 0.0021 XYY= -1.4064 XXY= 4.2045 XXZ= -0.0051 XZZ= 0.5264 YZZ= -0.7841 YYZ= -0.0025 XYZ= 0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.7690 YYYY= -172.7130 ZZZZ= -37.1810 XXXY= 14.7928 XXXZ= -0.0033 YYYX= 0.2137 YYYZ= -0.0011 ZZZX= -0.0027 ZZZY= 0.0010 XXYY= -82.6370 XXZZ= -59.7299 YYZZ= -32.5403 XXYZ= 0.0140 YYXZ= 0.0042 ZZXY= -3.2856 N-N= 1.807678614094D+02 E-N=-9.847998585932D+02 KE= 2.646427834033D+02 Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.51248636 B2=1.35870714 B3=1.44002959 B4=1.08136625 B5=1.07677572 B6=1.08135252 B7=1.19813225 B8=1.0780051 B9=1.08328365 B10=1.08328156 A1=116.96294795 A2=123.69478129 A3=111.56468362 A4=105.36679613 A5=111.57287676 A6=123.73045094 A7=107.88418148 A8=110.99846062 A9=110.98010519 D1=-0.28878753 D2=-61.31763572 D3=-179.93973216 D4=61.43365584 D5=179.97559755 D6=-179.94161948 D7=60.31852506 D8=-60.20281524 1\1\GINC-BUCHNER\FOpt\RHF\3-21G\C3H6O2\WEBMODEMO\07-Nov-2008\0\\#N HF/ 3-21G OPT\\C3H6O2\\0,1\C,-0.0232257575,-0.0016206415,0.0195091503\C,-0 .0207950097,0.000592837,1.5319919377\O,1.1911937005,-0.0046099287,2.14 61103108\C,2.4452900685,-0.0180087942,1.4384748217\H,2.5477686653,-0.9 047125684,0.8280589572\H,3.2040310408,-0.0200927866,2.202512608\H,2.56 17010242,0.8606683716,0.8190410489\O,-1.0161472371,0.0070136002,2.1988 904415\H,-1.0496527087,0.0041115129,-0.3098992004\H,0.4725109831,-0.88 33472144,-0.3681850626\H,0.4831949543,0.8730053081,-0.370447844\\Versi on=AM64L-G03RevD.01\State=1-A\HF=-265.3320484\RMSD=2.946e-09\RMSF=2.74 7e-05\Thermal=0.\Dipole=1.359556,-0.0133309,-1.516112\PG=C01 [X(C3H6O2 )]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 25.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 7 09:17:11 2008.