Entering Gaussian System, Link 0=g09 Input=amprenavir.com Output=amprenavir.log Initial command: /sfs1/sware/g09/l1.exe /sfs1/phd/bt10d015/revathi/Gau-22338.inp -scrdir=/sfs1/phd/bt10d015/revathi/ Entering Link 1 = /sfs1/sware/g09/l1.exe PID= 22339. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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 09, Revision B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 14-Sep-2012 ****************************************** %chk=amprenavir %mem=6GB %nprocshared=8 Will use up to 8 processors via shared memory. ------------ # pop=chelpg ------------ 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/11=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=2,15=8,20=3,28=1/1,2; 99/5=1,9=1/99; --------------------------------------------- amprenavir optimization followed by frequency --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 C 5 B6 3 A5 2 D4 0 C 7 B7 5 A6 3 D5 0 C 8 B8 7 A7 5 D6 0 C 8 B9 7 A8 5 D7 0 C 9 B10 8 A9 7 D8 0 C 10 B11 8 A10 7 D9 0 C 12 B12 10 A11 8 D10 0 C 6 B13 5 A12 3 D11 0 C 14 B14 6 A13 5 D12 0 C 15 B15 14 A14 6 D13 0 C 15 B16 14 A15 6 D14 0 C 17 B17 15 A16 14 D15 0 C 18 B18 17 A17 15 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 15 A20 14 D19 0 C 16 B22 15 A21 14 D20 0 C 16 B23 15 A22 14 D21 0 C 2 B24 1 A23 4 D22 0 N 3 B25 2 A24 1 D23 0 N 15 B26 14 A25 6 D24 0 N 20 B27 19 A26 18 D25 0 O 3 B28 2 A27 1 D26 0 O 3 B29 2 A28 1 D27 0 O 6 B30 5 A29 3 D28 0 O 27 B31 15 A30 14 D29 0 O 32 B32 27 A31 15 D30 0 O 25 B33 2 A32 1 D31 0 S 33 B34 32 A33 27 D32 0 H 1 B35 34 A34 25 D33 0 H 1 B36 34 A35 25 D34 0 H 2 B37 1 A36 34 D35 0 H 2 B38 1 A37 34 D36 0 H 4 B39 2 A38 1 D37 0 H 5 B40 3 A39 2 D38 0 H 6 B41 5 A40 3 D39 0 H 7 B42 5 A41 3 D40 0 H 7 B43 5 A42 3 D41 0 H 9 B44 8 A43 7 D42 0 H 10 B45 8 A44 7 D43 0 H 11 B46 9 A45 8 D44 0 H 12 B47 10 A46 8 D45 0 H 13 B48 12 A47 10 D46 0 H 14 B49 6 A48 5 D47 0 H 14 B50 6 A49 5 D48 0 H 15 B51 14 A50 6 D49 0 H 15 B52 14 A51 6 D50 0 H 16 B53 15 A52 14 D51 0 H 18 B54 17 A53 15 D52 0 H 19 B55 18 A54 17 D53 0 H 21 B56 20 A55 19 D54 0 H 22 B57 17 A56 15 D55 0 H 23 B58 16 A57 15 D56 0 H 23 B59 16 A58 15 D57 0 H 23 B60 16 A59 15 D58 0 H 24 B61 16 A60 15 D59 0 H 24 B62 16 A61 15 D60 0 H 24 B63 16 A62 15 D61 0 H 25 B64 2 A63 1 D62 0 H 25 B65 2 A64 1 D63 0 H 28 B66 20 A65 19 D64 0 H 31 B67 6 A66 5 D65 0 Variables: B1 2.40259 B2 2.96032 B3 1.52751 B4 2.44409 B5 1.51367 B6 1.52908 B7 1.51205 B8 1.39309 B9 1.39993 B10 1.39138 B11 1.36841 B12 1.37695 B13 1.53169 B14 2.47059 B15 1.54067 B16 3.22725 B17 1.38751 B18 1.38056 B19 1.3937 B20 1.38506 B21 1.37488 B22 1.53505 B23 1.54204 B24 1.50022 B25 1.32458 B26 1.41358 B27 1.30902 B28 1.35345 B29 1.22875 B30 1.41971 B31 2.57577 B32 2.37284 B33 1.38698 B34 1.43919 B35 1.07 B36 1.07 B37 1.07 B38 1.07 B39 1.07 B40 1.07 B41 1.07 B42 1.07 B43 1.07 B44 1.07 B45 1.07 B46 1.07 B47 1.07 B48 1.07 B49 1.07 B50 1.07 B51 1.07 B52 1.07 B53 1.07 B54 1.07 B55 1.07 B56 1.07 B57 1.07 B58 1.07 B59 1.07 B60 1.07 B61 1.07 B62 1.07 B63 1.07 B64 1.07 B65 1.07 B66 1. B67 0.96 A1 82.78877 A2 38.35523 A3 147.62117 A4 120.1568 A5 117.26694 A6 112.17911 A7 122.68004 A8 118.59245 A9 120.15709 A10 121.19802 A11 119.84889 A12 116.97978 A13 110.93233 A14 105.39495 A15 73.21689 A16 130.07755 A17 119.95627 A18 118.28474 A19 121.28973 A20 84.76098 A21 110.97096 A22 103.05556 A23 66.6997 A24 136.96631 A25 29.81831 A26 117.02339 A27 51.30777 A28 83.98303 A29 114.4649 A30 149.34088 A31 60.35747 A32 110.84903 A33 37.74678 A34 107.52815 A35 107.52815 A36 127.95033 A37 109.942 A38 114.06057 A39 85.72419 A40 98.42195 A41 106.19744 A42 106.19744 A43 119.92145 A44 119.40099 A45 120.25535 A46 120.07555 A47 119.91513 A48 106.99852 A49 106.99852 A50 82.49397 A51 134.44887 A52 111.57675 A53 120.02187 A54 120.85763 A55 120.08084 A56 120.53783 A57 109.47122 A58 109.47122 A59 109.47122 A60 109.47122 A61 109.47122 A62 109.47122 A63 106.48389 A64 106.48389 A65 120. A66 109.47122 D1 -28.37216 D2 152.89275 D3 -9.07202 D4 -156.12636 D5 -35.00229 D6 110.92609 D7 -71.67591 D8 -177.93616 D9 -179.66326 D10 -3.9473 D11 147.96083 D12 -111.39489 D13 -25.46284 D14 144.95029 D15 33.76664 D16 115.318 D17 -3.39391 D18 3.76478 D19 161.28166 D20 104.40731 D21 -142.51243 D22 164.36795 D23 105.0848 D24 90.64989 D25 -179.2198 D26 24.4133 D27 -116.60969 D28 -91.44996 D29 143.8473 D30 39.94719 D31 -12.19267 D32 -36.88689 D33 -144.00166 D34 85.48451 D35 -83.5384 D36 113.22802 D37 -126.033 D38 92.22533 D39 29.31728 D40 -150.60366 D41 80.59908 D42 2.06384 D43 0.33674 D44 178.84132 D45 176.0527 D46 -172.46274 D47 34.93237 D48 164.73768 D49 -129.36026 D50 105.38542 D51 -17.21787 D52 -64.682 D53 176.60609 D54 176.14802 D55 42.17067 D56 0. D57 -120. D58 120. D59 0. D60 120. D61 -120. D62 -127.61807 D63 103.23273 D64 -7.67522 D65 1.96793 7 tetrahedral angles replaced. 7 tetrahedral angles replaced. Stoichiometry C25H33N3O6S Framework group C1[X(C25H33N3O6S)] Deg. of freedom 198 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 6 0 -6.625408 -0.593776 -0.439471 2 6 0 -5.019140 -2.356521 -0.731147 3 6 0 -3.094512 -0.204541 -0.076701 4 6 0 -5.169290 -0.841052 -0.849911 5 6 0 -0.916039 0.405188 0.848532 6 6 0 -0.075428 -0.632148 1.561623 7 6 0 -0.755802 1.828541 1.383775 8 6 0 -1.544616 2.834306 0.575998 9 6 0 -2.664106 3.492297 1.080467 10 6 0 -1.100015 3.155836 -0.711930 11 6 0 -3.376590 4.376460 0.276383 12 6 0 -1.769117 4.063909 -1.486683 13 6 0 -2.945552 4.617056 -1.032799 14 6 0 1.445602 -0.489400 1.451284 15 6 0 2.407959 -2.318733 0.098061 16 6 0 1.412598 -3.487940 0.224054 17 6 0 4.159118 0.320097 -0.522531 18 6 0 4.504124 1.378444 0.305750 19 6 0 5.828255 1.597309 0.629354 20 6 0 6.780242 0.692220 0.163577 21 6 0 6.428102 -0.357855 -0.668122 22 6 0 5.101668 -0.567662 -0.984895 23 6 0 0.579454 -3.640558 -1.056162 24 6 0 2.332740 -4.723987 0.282440 25 6 0 -6.220536 -2.774100 0.064422 26 7 0 -2.352213 0.147490 0.962328 27 7 0 1.858967 -1.019375 0.190233 28 7 0 8.026104 0.914677 0.498043 29 8 0 -4.404500 -0.296477 0.250874 30 8 0 -2.682949 -0.402919 -1.217352 31 8 0 -0.288943 -0.699367 2.963571 32 8 0 1.819905 1.430892 -0.603018 33 8 0 2.105227 -0.311466 -2.188306 34 8 0 -6.975082 -1.670868 0.434899 35 16 0 2.456764 0.076036 -0.847585 36 1 0 -6.649473 0.308537 0.135119 37 1 0 -7.227945 -0.684150 -1.319062 38 1 0 -4.147935 -2.556829 -0.143118 39 1 0 -5.110705 -2.775138 -1.711593 40 1 0 -4.890336 -0.448590 -1.805451 41 1 0 -0.556983 0.327527 -0.156429 42 1 0 -0.416030 -1.498966 1.034826 43 1 0 0.275208 2.082648 1.252063 44 1 0 -1.186045 1.829216 2.363464 45 1 0 -2.976787 3.317329 2.088691 46 1 0 -0.221040 2.682948 -1.097522 47 1 0 -4.247428 4.868613 0.656288 48 1 0 -1.379013 4.343482 -2.443009 49 1 0 -3.531608 5.232471 -1.682956 50 1 0 1.661147 0.558553 1.435989 51 1 0 1.874009 -1.112725 2.208142 52 1 0 3.060237 -2.410569 0.941269 53 1 0 2.802789 -2.389160 -0.893932 54 1 0 0.750795 -3.353604 1.054036 55 1 0 3.744417 2.024549 0.693429 56 1 0 6.116211 2.440056 1.222446 57 1 0 7.182851 -1.004788 -1.064016 58 1 0 4.811283 -1.407643 -1.580721 59 1 0 0.873996 -2.894575 -1.764438 60 1 0 -0.457962 -3.521092 -0.822933 61 1 0 0.741589 -4.612388 -1.473485 62 1 0 3.354193 -4.411499 0.220115 63 1 0 2.174269 -5.243368 1.204411 64 1 0 2.108233 -5.374770 -0.536692 65 1 0 -5.849600 -3.206284 0.970249 66 1 0 -6.833563 -3.354205 -0.593284 67 1 0 8.274681 1.763679 0.964309 68 1 0 -0.973212 -0.074094 3.213391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1712964 0.0615591 0.0504071 Standard basis: STO-3G (5D, 7F) There are 212 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. 212 basis functions, 636 primitive gaussians, 212 cartesian basis functions 134 alpha electrons 134 beta electrons nuclear repulsion energy 4165.5168454701 Hartrees. Warning! S atom 35 may be hypervalent but has no d functions. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 212 RedAO= T NBF= 212 NBsUse= 212 1.00D-06 NBFU= 212 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 5.33D+02 ExpMxC= 5.33D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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 ints in memory in canonical form, NReq=259882435. SCF Done: E(RHF) = -1951.00022947 A.U. after 21 cycles Convg = 0.5391D-08 -V/T = 2.0079 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -91.21687 -20.28141 -20.24586 -20.24432 -20.23517 Alpha occ. eigenvalues -- -20.07233 -20.04659 -15.36495 -15.34680 -15.32288 Alpha occ. eigenvalues -- -11.17053 -11.13133 -11.11308 -11.11114 -11.10408 Alpha occ. eigenvalues -- -11.09633 -11.09467 -11.09353 -11.09077 -11.08980 Alpha occ. eigenvalues -- -11.08818 -11.08718 -11.08284 -11.07956 -11.06053 Alpha occ. eigenvalues -- -11.05083 -11.04253 -11.04175 -11.03072 -11.02276 Alpha occ. eigenvalues -- -11.01609 -11.01420 -11.01394 -11.01378 -11.00658 Alpha occ. eigenvalues -- -9.06365 -6.69885 -6.69719 -6.69624 -1.38690 Alpha occ. eigenvalues -- -1.38037 -1.31203 -1.29567 -1.26443 -1.23298 Alpha occ. eigenvalues -- -1.21687 -1.19281 -1.14575 -1.13287 -1.08759 Alpha occ. eigenvalues -- -1.06679 -1.02628 -1.02500 -1.00770 -0.99652 Alpha occ. eigenvalues -- -0.98169 -0.95622 -0.94813 -0.92859 -0.91481 Alpha occ. eigenvalues -- -0.90626 -0.86645 -0.84879 -0.83040 -0.78339 Alpha occ. eigenvalues -- -0.77512 -0.77192 -0.76592 -0.76439 -0.75127 Alpha occ. eigenvalues -- -0.73029 -0.71989 -0.69820 -0.69194 -0.66393 Alpha occ. eigenvalues -- -0.65048 -0.64568 -0.64350 -0.63846 -0.63816 Alpha occ. eigenvalues -- -0.62075 -0.61777 -0.60902 -0.60060 -0.59806 Alpha occ. eigenvalues -- -0.59054 -0.58060 -0.57725 -0.57287 -0.57182 Alpha occ. eigenvalues -- -0.56535 -0.55142 -0.54615 -0.54100 -0.53493 Alpha occ. eigenvalues -- -0.53204 -0.52662 -0.52641 -0.52186 -0.51408 Alpha occ. eigenvalues -- -0.50917 -0.50764 -0.49789 -0.49372 -0.49066 Alpha occ. eigenvalues -- -0.47849 -0.46445 -0.45836 -0.45514 -0.45195 Alpha occ. eigenvalues -- -0.43888 -0.43008 -0.42678 -0.42189 -0.41472 Alpha occ. eigenvalues -- -0.41338 -0.40710 -0.39491 -0.37874 -0.37790 Alpha occ. eigenvalues -- -0.36160 -0.35573 -0.34568 -0.32871 -0.32458 Alpha occ. eigenvalues -- -0.32027 -0.31207 -0.30344 -0.28689 -0.28452 Alpha occ. eigenvalues -- -0.27209 -0.26693 -0.25587 -0.11300 Alpha virt. eigenvalues -- -0.05071 0.21970 0.24677 0.27591 0.28710 Alpha virt. eigenvalues -- 0.34865 0.37778 0.42334 0.47140 0.50248 Alpha virt. eigenvalues -- 0.50633 0.52199 0.53752 0.54237 0.56134 Alpha virt. eigenvalues -- 0.56266 0.56625 0.58069 0.58658 0.59153 Alpha virt. eigenvalues -- 0.59574 0.59923 0.60854 0.63427 0.63666 Alpha virt. eigenvalues -- 0.63908 0.64191 0.65008 0.65470 0.66001 Alpha virt. eigenvalues -- 0.66624 0.66913 0.68204 0.68488 0.69399 Alpha virt. eigenvalues -- 0.69672 0.71499 0.71907 0.72441 0.72767 Alpha virt. eigenvalues -- 0.72851 0.73113 0.73537 0.74630 0.74887 Alpha virt. eigenvalues -- 0.75156 0.75255 0.75912 0.76861 0.77389 Alpha virt. eigenvalues -- 0.77629 0.77871 0.79390 0.79791 0.80111 Alpha virt. eigenvalues -- 0.81066 0.81784 0.82327 0.82590 0.83548 Alpha virt. eigenvalues -- 0.83918 0.84209 0.85199 0.87380 0.87851 Alpha virt. eigenvalues -- 0.88524 0.89017 0.90557 0.90649 0.92254 Alpha virt. eigenvalues -- 0.92427 0.92973 0.95449 1.05397 1.05969 Alpha virt. eigenvalues -- 1.11628 1.12124 1.17949 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.008861 2 C -0.133402 3 C 0.347449 4 C 0.065707 5 C 0.019384 6 C 0.080971 7 C -0.118387 8 C 0.010519 9 C -0.070938 10 C -0.074920 11 C -0.065677 12 C -0.068746 13 C -0.067505 14 C -0.030093 15 C -0.018399 16 C -0.026056 17 C -0.135557 18 C -0.055437 19 C -0.047470 20 C 0.088345 21 C -0.032351 22 C -0.058300 23 C -0.195017 24 C -0.192964 25 C 0.000363 26 N -0.241681 27 N -0.429383 28 N -0.267186 29 O -0.257326 30 O -0.265767 31 O -0.324175 32 O -0.540655 33 O -0.553933 34 O -0.260641 35 S 1.249381 36 H 0.090083 37 H 0.061184 38 H 0.075496 39 H 0.070137 40 H 0.083426 41 H 0.084410 42 H 0.065995 43 H 0.085140 44 H 0.068663 45 H 0.061201 46 H 0.083449 47 H 0.062456 48 H 0.064782 49 H 0.060233 50 H 0.089903 51 H 0.087876 52 H 0.059911 53 H 0.076793 54 H 0.065644 55 H 0.100289 56 H 0.084383 57 H 0.100329 58 H 0.087744 59 H 0.073534 60 H 0.064376 61 H 0.063385 62 H 0.058056 63 H 0.065651 64 H 0.068702 65 H 0.073385 66 H 0.058440 67 H 0.181008 68 H 0.202650 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142405 2 C 0.012230 3 C 0.347449 4 C 0.149133 5 C 0.103794 6 C 0.146966 7 C 0.035415 8 C 0.010519 9 C -0.009737 10 C 0.008529 11 C -0.003221 12 C -0.003964 13 C -0.007273 14 C 0.147685 15 C 0.118305 16 C 0.039588 17 C -0.135557 18 C 0.044852 19 C 0.036913 20 C 0.088345 21 C 0.067978 22 C 0.029444 23 C 0.006278 24 C -0.000556 25 C 0.132189 26 N -0.241681 27 N -0.429383 28 N -0.086179 29 O -0.257326 30 O -0.265767 31 O -0.121526 32 O -0.540655 33 O -0.553933 34 O -0.260641 35 S 1.249381 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 20932.6339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3670 Y= -0.7533 Z= 1.4190 Tot= 7.5402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.4349 YY= -192.4550 ZZ= -208.8534 XY= 3.8369 XZ= 17.8395 YZ= 7.6197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1462 YY= 5.1261 ZZ= -11.2723 XY= 3.8369 XZ= 17.8395 YZ= 7.6197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.8774 YYY= -33.4437 ZZZ= 8.8237 XYY= 12.8091 XXY= 87.7734 XXZ= -53.1608 XZZ= -14.7054 YZZ= 15.5664 YYZ= -4.7363 XYZ= 9.0554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19953.3784 YYYY= -6413.7087 ZZZZ= -1535.7495 XXXY= 404.4400 XXXZ= 664.2259 YYYX= 146.6692 YYYZ= -11.0451 ZZZX= -1.2979 ZZZY= 12.5872 XXYY= -3774.8817 XXZZ= -3212.2098 YYZZ= -1272.3561 XXYZ= 278.0907 YYXZ= 47.8259 ZZXY= 33.2857 N-N= 4.165516845470D+03 E-N=-1.291488996503D+04 KE= 1.935669103007D+03 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 72 56 39 Total possible points= 157248 Number of Points to Fit= 33205 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -6.625408 -0.593776 -0.439471 Atomic Center 2 is at -5.019140 -2.356521 -0.731147 Atomic Center 3 is at -3.094512 -0.204541 -0.076701 Atomic Center 4 is at -5.169290 -0.841052 -0.849911 Atomic Center 5 is at -0.916039 0.405188 0.848532 Atomic Center 6 is at -0.075428 -0.632148 1.561623 Atomic Center 7 is at -0.755802 1.828541 1.383775 Atomic Center 8 is at -1.544616 2.834306 0.575998 Atomic Center 9 is at -2.664106 3.492297 1.080467 Atomic Center 10 is at -1.100015 3.155836 -0.711930 Atomic Center 11 is at -3.376590 4.376460 0.276383 Atomic Center 12 is at -1.769117 4.063909 -1.486683 Atomic Center 13 is at -2.945552 4.617056 -1.032799 Atomic Center 14 is at 1.445602 -0.489400 1.451284 Atomic Center 15 is at 2.407959 -2.318733 0.098061 Atomic Center 16 is at 1.412598 -3.487940 0.224054 Atomic Center 17 is at 4.159118 0.320097 -0.522531 Atomic Center 18 is at 4.504124 1.378444 0.305750 Atomic Center 19 is at 5.828255 1.597309 0.629354 Atomic Center 20 is at 6.780242 0.692220 0.163577 Atomic Center 21 is at 6.428102 -0.357855 -0.668122 Atomic Center 22 is at 5.101668 -0.567662 -0.984895 Atomic Center 23 is at 0.579454 -3.640558 -1.056162 Atomic Center 24 is at 2.332740 -4.723987 0.282440 Atomic Center 25 is at -6.220536 -2.774100 0.064422 Atomic Center 26 is at -2.352213 0.147490 0.962328 Atomic Center 27 is at 1.858967 -1.019375 0.190233 Atomic Center 28 is at 8.026104 0.914677 0.498043 Atomic Center 29 is at -4.404500 -0.296477 0.250874 Atomic Center 30 is at -2.682949 -0.402919 -1.217352 Atomic Center 31 is at -0.288943 -0.699367 2.963571 Atomic Center 32 is at 1.819905 1.430892 -0.603018 Atomic Center 33 is at 2.105227 -0.311466 -2.188306 Atomic Center 34 is at -6.975082 -1.670868 0.434899 Atomic Center 35 is at 2.456764 0.076036 -0.847585 Atomic Center 36 is at -6.649473 0.308537 0.135119 Atomic Center 37 is at -7.227945 -0.684150 -1.319062 Atomic Center 38 is at -4.147935 -2.556829 -0.143118 Atomic Center 39 is at -5.110705 -2.775138 -1.711593 Atomic Center 40 is at -4.890336 -0.448590 -1.805451 Atomic Center 41 is at -0.556983 0.327527 -0.156429 Atomic Center 42 is at -0.416030 -1.498966 1.034826 Atomic Center 43 is at 0.275208 2.082648 1.252063 Atomic Center 44 is at -1.186045 1.829216 2.363464 Atomic Center 45 is at -2.976787 3.317329 2.088691 Atomic Center 46 is at -0.221040 2.682948 -1.097522 Atomic Center 47 is at -4.247428 4.868613 0.656288 Atomic Center 48 is at -1.379013 4.343482 -2.443009 Atomic Center 49 is at -3.531608 5.232471 -1.682956 Atomic Center 50 is at 1.661147 0.558553 1.435989 Atomic Center 51 is at 1.874009 -1.112725 2.208142 Atomic Center 52 is at 3.060237 -2.410569 0.941269 Atomic Center 53 is at 2.802789 -2.389160 -0.893932 Atomic Center 54 is at 0.750795 -3.353604 1.054036 Atomic Center 55 is at 3.744417 2.024549 0.693429 Atomic Center 56 is at 6.116211 2.440056 1.222446 Atomic Center 57 is at 7.182851 -1.004788 -1.064016 Atomic Center 58 is at 4.811283 -1.407643 -1.580721 Atomic Center 59 is at 0.873996 -2.894575 -1.764438 Atomic Center 60 is at -0.457962 -3.521092 -0.822933 Atomic Center 61 is at 0.741589 -4.612388 -1.473485 Atomic Center 62 is at 3.354193 -4.411499 0.220115 Atomic Center 63 is at 2.174269 -5.243368 1.204411 Atomic Center 64 is at 2.108233 -5.374770 -0.536692 Atomic Center 65 is at -5.849600 -3.206284 0.970249 Atomic Center 66 is at -6.833563 -3.354205 -0.593284 Atomic Center 67 is at 8.274681 1.763679 0.964309 Atomic Center 68 is at -0.973212 -0.074094 3.213391 33205 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00230 RRMS= 0.12100: Charge= 0.00000 Dipole= 7.3830 -0.7415 1.4802 Tot= 7.5664 1 1 C -0.058170 2 C -0.139926 3 C 0.899053 4 C 0.394319 5 C 0.739154 6 C 0.235844 7 C -0.422576 8 C 0.226397 9 C -0.123460 10 C -0.148747 11 C -0.065884 12 C -0.025691 13 C -0.063487 14 C -0.129605 15 C -0.172386 16 C 0.271150 17 C -0.032815 18 C -0.104830 19 C -0.156321 20 C 0.580500 21 C -0.185566 22 C -0.076181 23 C -0.331363 24 C -0.231216 25 C 0.002232 26 N -0.716330 27 N -0.324689 28 N -0.669931 29 O -0.418903 30 O -0.467393 31 O -0.544006 32 O -0.607080 33 O -0.611990 34 O -0.275701 35 S 1.327193 36 H 0.052928 37 H 0.068081 38 H 0.069548 39 H 0.040870 40 H -0.044244 41 H -0.131987 42 H 0.018562 43 H 0.093806 44 H 0.092421 45 H 0.066327 46 H 0.091867 47 H 0.057614 48 H 0.043837 49 H 0.046807 50 H 0.061141 51 H 0.104884 52 H 0.079642 53 H 0.113340 54 H 0.004747 55 H 0.096682 56 H 0.093174 57 H 0.102874 58 H 0.081217 59 H 0.082234 60 H 0.045466 61 H 0.095626 62 H 0.040413 63 H 0.039920 64 H 0.065751 65 H 0.054475 66 H 0.056546 67 H 0.344058 68 H 0.299779 Charges from ESP fit with hydrogens summed into heavy atoms: 1 1 C 0.062838 2 C -0.029508 3 C 0.899053 4 C 0.350075 5 C 0.607167 6 C 0.254407 7 C -0.236349 8 C 0.226397 9 C -0.057133 10 C -0.056880 11 C -0.008270 12 C 0.018146 13 C -0.016681 14 C 0.036420 15 C 0.020596 16 C 0.275897 17 C -0.032815 18 C -0.008148 19 C -0.063147 20 C 0.580500 21 C -0.082692 22 C 0.005036 23 C -0.108037 24 C -0.085132 25 C 0.113254 26 N -0.716330 27 N -0.324689 28 N -0.325873 29 O -0.418903 30 O -0.467393 31 O -0.244227 32 O -0.607080 33 O -0.611990 34 O -0.275701 35 S 1.327193 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.496082 2 Atom -14.538430 3 Atom -14.412179 4 Atom -14.486008 5 Atom -14.489908 6 Atom -14.474871 7 Atom -14.527187 8 Atom -14.561052 9 Atom -14.569938 10 Atom -14.578491 11 Atom -14.567255 12 Atom -14.570258 13 Atom -14.569808 14 Atom -14.466325 15 Atom -14.465340 16 Atom -14.516133 17 Atom -14.507793 18 Atom -14.493503 19 Atom -14.496239 20 Atom -14.451516 21 Atom -14.489935 22 Atom -14.487679 23 Atom -14.547940 24 Atom -14.536362 25 Atom -14.498840 26 Atom -18.134664 27 Atom -18.096556 28 Atom -18.089111 29 Atom -22.017525 30 Atom -22.073884 31 Atom -22.051952 32 Atom -22.286825 33 Atom -22.259576 34 Atom -22.054382 35 Atom -57.977369 36 Atom -1.136639 37 Atom -1.144238 38 Atom -1.142737 39 Atom -1.146245 40 Atom -1.128090 41 Atom -1.146733 42 Atom -1.144679 43 Atom -1.141768 44 Atom -1.145906 45 Atom -1.154747 46 Atom -1.161709 47 Atom -1.152249 48 Atom -1.156310 49 Atom -1.156124 50 Atom -1.094178 51 Atom -1.105891 52 Atom -1.120123 53 Atom -1.095474 54 Atom -1.143376 55 Atom -1.083598 56 Atom -1.074916 57 Atom -1.084295 58 Atom -1.075622 59 Atom -1.159075 60 Atom -1.161451 61 Atom -1.157989 62 Atom -1.145964 63 Atom -1.149129 64 Atom -1.147656 65 Atom -1.149603 66 Atom -1.157176 67 Atom -1.015871 68 Atom -1.048773 ----------------------------------------------------------------- 1\1\GINC-VEGA\SP\RHF\STO-3G\C25H33N3O6S1\BT10D015\14-Sep-2012\0\\# pop =chelpg\\amprenavir optimization followed by frequency\\0,1\C\C,1,2.40 259048\C,2,2.96032245,1,82.78877368\C,2,1.52751236,1,38.35522717,3,-28 .37216434,0\C,3,2.44408879,2,147.6211672,1,152.89274996,0\C,5,1.513667 4,3,120.15680282,2,-9.07201634,0\C,5,1.52908273,3,117.2669396,2,-156.1 2636103,0\C,7,1.5120496,5,112.17911405,3,-35.00229145,0\C,8,1.39308973 ,7,122.68004462,5,110.92609321,0\C,8,1.39993214,7,118.59244555,5,-71.6 7591331,0\C,9,1.39137666,8,120.15709084,7,-177.93615657,0\C,10,1.36840 747,8,121.19801615,7,-179.66326034,0\C,12,1.37694626,10,119.84889408,8 ,-3.94729565,0\C,6,1.53169318,5,116.97977731,3,147.96082991,0\C,14,2.4 7058718,6,110.93233125,5,-111.39489333,0\C,15,1.54067063,14,105.394949 52,6,-25.4628444,0\C,15,3.22724557,14,73.21688779,6,144.95028843,0\C,1 7,1.38750748,15,130.07754804,14,33.76664428,0\C,18,1.38055967,17,119.9 5626917,15,115.31799543,0\C,19,1.39370442,18,118.2847352,17,-3.3939052 6,0\C,20,1.38505812,19,121.28972691,18,3.76477777,0\C,17,1.37488072,15 ,84.76098058,14,161.2816602,0\C,16,1.53504788,15,110.97095571,14,104.4 0731188,0\C,16,1.54203826,15,103.05555612,14,-142.51242968,0\C,2,1.500 21798,1,66.69970481,4,164.36794913,0\N,3,1.32458069,2,136.96631208,1,1 05.08479731,0\N,15,1.41358304,14,29.81831045,6,90.64989234,0\N,20,1.30 901719,19,117.02338666,18,-179.2197952,0\O,3,1.35345041,2,51.30777331, 1,24.41330017,0\O,3,1.22874814,2,83.98302614,1,-116.60968821,0\O,6,1.4 1970596,5,114.46489507,3,-91.44996368,0\O,27,2.57576882,15,149.3408829 ,14,143.8472987,0\O,32,2.37283754,27,60.3574674,15,39.94719104,0\O,25, 1.38698017,2,110.84902683,1,-12.19267032,0\S,33,1.43919005,32,37.74678 177,27,-36.88688849,0\H,1,1.07,34,107.52815213,25,-144.00166496,0\H,1, 1.07,34,107.52815213,25,85.48451269,0\H,2,1.07,1,127.95033147,34,-83.5 3840223,0\H,2,1.07,1,109.94199827,34,113.22801783,0\H,4,1.07,2,114.060 5655,1,-126.03300059,0\H,5,1.07,3,85.72419002,2,92.2253318,0\H,6,1.07, 5,98.42195058,3,29.31727644,0\H,7,1.07,5,106.19743948,3,-150.60366121, 0\H,7,1.07,5,106.19743948,3,80.59907831,0\H,9,1.07,8,119.92145458,7,2. 06384343,0\H,10,1.07,8,119.40099193,7,0.33673966,0\H,11,1.07,9,120.255 34528,8,178.84131508,0\H,12,1.07,10,120.07555296,8,176.05270435,0\H,13 ,1.07,12,119.91513038,10,-172.46273709,0\H,14,1.07,6,106.99851651,5,34 .93236991,0\H,14,1.07,6,106.99851651,5,164.73768061,0\H,15,1.07,14,82. 49397129,6,-129.36025798,0\H,15,1.07,14,134.44886772,6,105.38541981,0\ H,16,1.07,15,111.57675153,14,-17.21787051,0\H,18,1.07,17,120.02186542, 15,-64.68200457,0\H,19,1.07,18,120.8576324,17,176.60609474,0\H,21,1.07 ,20,120.08083508,19,176.14802251,0\H,22,1.07,17,120.53783119,15,42.170 66751,0\H,23,1.07,16,109.47122063,15,0.,0\H,23,1.07,16,109.47122063,15 ,-120.,0\H,23,1.07,16,109.47122063,15,120.,0\H,24,1.07,16,109.47122063 ,15,0.,0\H,24,1.07,16,109.47122063,15,120.,0\H,24,1.07,16,109.47122063 ,15,-120.,0\H,25,1.07,2,106.48389129,1,-127.6180672,0\H,25,1.07,2,106. 48389129,1,103.23272656,0\H,28,1.,20,120.,19,-7.67522138,0\H,31,0.96,6 ,109.47122063,5,1.96793466,0\\Version=EM64L-G09RevB.01\State=1-A\HF=-1 951.0002295\RMSD=5.391e-09\Dipole=2.0707586,0.3935976,2.0874304\Quadru pole=11.9792564,-12.0073934,0.028137,9.4554587,-0.3000297,5.9689458\PG =C01 [X(C25H33N3O6S1)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 7 minutes 4.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 14 16:32:22 2012.