Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\e3\2endoTSpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.59332 -1.11296 0.13854 C -1.42096 -1.38483 -0.52235 C -0.45533 -0.35551 -0.7568 C -0.7377 0.96357 -0.30114 C -1.94666 1.20092 0.43563 C -2.86069 0.19804 0.62998 H 1.23573 -0.01548 -2.06887 H -3.33229 -1.89692 0.30848 H -1.19931 -2.39377 -0.86921 C 0.84656 -0.67839 -1.28779 C 0.20406 2.00374 -0.4743 H -2.12755 2.20351 0.82372 H -3.78891 0.37914 1.16854 H 0.18185 2.88851 0.15099 S 2.06571 -0.35113 0.21826 O 1.86224 1.15278 0.34089 O 1.63228 -1.26794 1.25835 H 0.81711 2.08411 -1.3656 H 0.99015 -1.71709 -1.60462 Add virtual bond connecting atoms S15 and C10 Dist= 3.71D+00. Add virtual bond connecting atoms O16 and C11 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.373 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4254 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4307 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4238 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4426 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4355 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4138 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3708 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.9651 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0343 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.5226 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4526 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5471 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.744 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.7049 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8453 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6803 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.4699 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7002 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5564 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.2725 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9753 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6832 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.146 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8883 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.3257 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.7791 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9307 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.9236 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.1401 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 116.5788 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 103.9169 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 115.9124 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 103.0138 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.7167 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.3533 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.0887 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 100.7266 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 122.1141 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 97.2971 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 115.1636 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 84.2372 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 98.2401 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 104.9825 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 121.7259 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.3303 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2957 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.9121 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4463 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.3459 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4392 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -178.7131 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7121 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.5598 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5402 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.6085 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7652 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.6165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 3.1419 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.0684 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.0297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 5.8968 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 137.1058 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3512 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 7.1661 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -50.8692 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.6739 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 179.1912 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -4.0551 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 176.8959 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.0095 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.9415 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -157.7463 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -52.3687 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 37.5303 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 17.1209 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 122.4985 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -147.6025 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 2.2605 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.6063 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -178.7138 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.4193 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -65.0119 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 61.0597 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 57.0192 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -176.9092 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 171.6819 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -62.2464 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 32.9248 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 156.5733 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -88.7227 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 19.4912 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -93.8772 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593322 -1.112961 0.138536 2 6 0 -1.420958 -1.384834 -0.522354 3 6 0 -0.455328 -0.355512 -0.756796 4 6 0 -0.737699 0.963571 -0.301139 5 6 0 -1.946664 1.200916 0.435634 6 6 0 -2.860690 0.198042 0.629976 7 1 0 1.235726 -0.015484 -2.068869 8 1 0 -3.332287 -1.896916 0.308477 9 1 0 -1.199308 -2.393769 -0.869212 10 6 0 0.846559 -0.678393 -1.287789 11 6 0 0.204060 2.003737 -0.474304 12 1 0 -2.127549 2.203512 0.823716 13 1 0 -3.788913 0.379136 1.168543 14 1 0 0.181848 2.888506 0.150992 15 16 0 2.065706 -0.351130 0.218255 16 8 0 1.862237 1.152775 0.340893 17 8 0 1.632284 -1.267942 1.258345 18 1 0 0.817114 2.084111 -1.365601 19 1 0 0.990152 -1.717087 -1.604620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373000 0.000000 3 C 2.438517 1.430702 0.000000 4 C 2.819333 2.455766 1.423846 0.000000 5 C 2.420839 2.807171 2.463420 1.435536 0.000000 6 C 1.425387 2.430265 2.831135 2.441332 1.370755 7 H 4.553976 3.365234 2.167214 2.824504 4.228448 8 H 1.090658 2.146086 3.433311 3.909719 3.395980 9 H 2.144598 1.089674 2.172702 3.436207 3.896527 10 C 3.749138 2.495312 1.442607 2.485839 3.782074 11 C 4.232579 3.758378 2.465897 1.413804 2.469438 12 H 3.418393 3.897102 3.441358 2.175876 1.090195 13 H 2.171798 3.402636 3.919110 3.436777 2.146243 14 H 4.869647 4.613439 3.428371 2.180680 2.731217 15 S 4.721576 3.711317 2.703027 3.139632 4.307576 16 O 5.002651 4.238399 2.975056 2.684710 3.810383 17 O 4.374213 3.536501 3.041619 3.609496 4.425040 18 H 4.910679 4.213503 2.818069 2.192289 3.415106 19 H 4.030490 2.663671 2.159191 3.445353 4.615438 6 7 8 9 10 6 C 0.000000 7 H 4.910192 0.000000 8 H 2.171316 5.482545 0.000000 9 H 3.424214 3.608990 2.486647 0.000000 10 C 4.264933 1.095895 4.636337 2.702461 0.000000 11 C 3.724602 2.772044 5.322931 4.632867 2.875480 12 H 2.144048 4.960102 4.304692 4.986244 4.648564 13 H 1.088323 5.990289 2.475608 4.306681 5.351592 14 H 4.089628 3.804156 5.939210 5.554353 3.903165 15 S 4.973980 2.456107 5.615685 4.001909 1.965093 16 O 4.827124 2.750327 6.023682 4.838945 2.652807 17 O 4.767680 3.577186 5.093606 3.716436 2.729053 18 H 4.589752 2.253469 5.989043 4.935967 2.763757 19 H 4.846661 1.780811 4.730302 2.406753 1.095393 11 12 13 14 15 11 C 0.000000 12 H 2.676036 0.000000 13 H 4.613254 2.491462 0.000000 14 H 1.083653 2.501018 4.806172 0.000000 15 S 3.080708 4.947339 5.976027 3.748158 0.000000 16 O 2.034265 4.153981 5.763594 2.423331 1.522554 17 O 3.968095 5.135780 5.666596 4.539389 1.452648 18 H 1.084761 3.671295 5.526691 1.830483 3.161958 19 H 3.967378 5.566684 5.909657 4.994699 2.519033 16 17 18 19 16 O 0.000000 17 O 2.598936 0.000000 18 H 2.207213 4.334265 0.000000 19 H 3.575145 2.968271 3.812634 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.593322 -1.112961 -0.138536 2 6 0 1.420958 -1.384834 0.522354 3 6 0 0.455328 -0.355512 0.756796 4 6 0 0.737699 0.963571 0.301139 5 6 0 1.946664 1.200916 -0.435634 6 6 0 2.860690 0.198042 -0.629976 7 1 0 -1.235726 -0.015484 2.068869 8 1 0 3.332287 -1.896916 -0.308477 9 1 0 1.199308 -2.393769 0.869212 10 6 0 -0.846559 -0.678393 1.287789 11 6 0 -0.204060 2.003737 0.474304 12 1 0 2.127549 2.203512 -0.823716 13 1 0 3.788913 0.379136 -1.168543 14 1 0 -0.181848 2.888506 -0.150992 15 16 0 -2.065706 -0.351130 -0.218255 16 8 0 -1.862237 1.152775 -0.340893 17 8 0 -1.632284 -1.267942 -1.258345 18 1 0 -0.817114 2.084111 1.365601 19 1 0 -0.990152 -1.717087 1.604620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7777922 0.8187866 0.6835353 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.900668001991 -2.103191821303 -0.261795228390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.685221054082 -2.616957076126 0.987105875572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.860445034996 -0.671820180982 1.430137049618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.394049183269 1.820885373397 0.569070109086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.678661989766 2.269402156246 -0.823229083018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.405920587314 0.374244749226 -1.190482239136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.335183826066 -0.029260011173 3.909595685972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.297109301186 -3.584652234497 -0.582937177139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.266363034604 -4.523567863211 1.642572502573 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.599764922053 -1.281976557876 2.433568398098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.385617180912 3.786514453471 0.896304534887 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.020485322041 4.164033978349 -1.556597780121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.160007887429 0.716462609180 -2.208226373346 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.343642389261 5.458485549448 -0.285333657102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903618795733 -0.663538846046 -0.412442305978 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.519117778107 2.178429689036 -0.644194539463 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.084570117607 -2.396062536810 -2.377927559531 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.544121327887 3.938399436643 2.580611767950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.871116595327 -3.244823722134 3.032292218506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9498248886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952642141738E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.52D-06 Max=7.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.26D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.55D-07 Max=1.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.64D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.41D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14509 -1.10412 -1.03672 -1.00843 -0.99369 Alpha occ. eigenvalues -- -0.90710 -0.86434 -0.78607 -0.76058 -0.70931 Alpha occ. eigenvalues -- -0.63965 -0.61335 -0.59282 -0.57050 -0.54363 Alpha occ. eigenvalues -- -0.53293 -0.52908 -0.52654 -0.50220 -0.48956 Alpha occ. eigenvalues -- -0.47885 -0.46307 -0.44663 -0.42878 -0.40514 Alpha occ. eigenvalues -- -0.40021 -0.37091 -0.35064 -0.29798 Alpha virt. eigenvalues -- -0.04872 0.00009 0.01678 0.03652 0.06057 Alpha virt. eigenvalues -- 0.08875 0.09794 0.13308 0.13699 0.15798 Alpha virt. eigenvalues -- 0.16457 0.16618 0.16720 0.18100 0.19328 Alpha virt. eigenvalues -- 0.19544 0.19663 0.19995 0.20544 0.21456 Alpha virt. eigenvalues -- 0.21848 0.22185 0.22461 0.26782 0.27520 Alpha virt. eigenvalues -- 0.28590 0.28900 0.31907 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14509 -1.10412 -1.03672 -1.00843 -0.99369 1 1 C 1S 0.07307 0.31907 -0.23636 0.30505 -0.11650 2 1PX -0.03070 -0.08332 0.02139 -0.00594 0.09303 3 1PY 0.02085 0.08506 -0.04180 0.04713 0.08788 4 1PZ 0.00890 0.02041 0.00006 -0.00922 -0.07017 5 2 C 1S 0.11592 0.31715 -0.13206 0.11705 -0.36238 6 1PX -0.02771 0.02547 -0.08117 0.12776 0.06381 7 1PY 0.04659 0.11386 -0.00946 -0.01066 -0.02578 8 1PZ -0.00396 -0.03904 0.04293 -0.06060 -0.02500 9 3 C 1S 0.23282 0.33682 0.10555 -0.20483 -0.33814 10 1PX -0.04364 0.09612 -0.09809 0.09206 0.03827 11 1PY 0.01707 0.03882 0.07411 -0.08464 0.17539 12 1PZ -0.02027 -0.04976 0.02581 -0.02311 -0.05114 13 4 C 1S 0.17942 0.37147 0.16436 -0.28332 0.23589 14 1PX -0.02971 0.05777 -0.12032 0.11236 0.06894 15 1PY -0.04511 -0.06590 0.04273 -0.04488 0.19468 16 1PZ 0.00929 -0.01495 0.04172 -0.04990 -0.08944 17 5 C 1S 0.08990 0.34379 -0.08325 0.04005 0.39104 18 1PX -0.02537 -0.02741 -0.08023 0.12606 -0.01606 19 1PY -0.02927 -0.10597 0.06609 -0.07951 0.00625 20 1PZ 0.01946 0.04735 0.02214 -0.04567 0.01084 21 6 C 1S 0.06787 0.32122 -0.21730 0.27055 0.20799 22 1PX -0.03149 -0.10896 0.02941 -0.01516 -0.05184 23 1PY -0.00287 -0.01243 0.03623 -0.06285 0.12538 24 1PZ 0.01644 0.06039 -0.02534 0.02453 -0.00640 25 7 H 1S 0.08595 0.03108 0.09143 -0.07830 -0.11646 26 8 H 1S 0.01788 0.09212 -0.08627 0.12073 -0.04808 27 9 H 1S 0.03845 0.09065 -0.04072 0.03428 -0.16526 28 10 C 1S 0.22390 0.07893 0.15743 -0.18563 -0.32504 29 1PX 0.00738 0.08611 0.01993 -0.06908 -0.10151 30 1PY 0.03236 0.01973 0.06203 -0.02020 0.02034 31 1PZ -0.08464 -0.00262 -0.00565 0.00819 0.01786 32 11 C 1S 0.10157 0.15818 0.24651 -0.30135 0.26429 33 1PX 0.01379 0.06233 0.00319 -0.07234 0.07631 34 1PY -0.05457 -0.06042 -0.06113 0.05600 -0.01152 35 1PZ -0.00133 -0.00857 0.00352 -0.01122 -0.03573 36 12 H 1S 0.02582 0.10544 -0.01723 -0.00141 0.17969 37 13 H 1S 0.01623 0.09205 -0.07821 0.10573 0.08524 38 14 H 1S 0.02918 0.05604 0.08909 -0.11263 0.12987 39 15 S 1S 0.58447 -0.22557 0.00782 0.11004 0.02276 40 1PX 0.16682 -0.03109 0.00197 -0.03658 -0.02720 41 1PY 0.00429 0.02656 0.32326 0.26399 0.01947 42 1PZ -0.13402 0.10357 0.17393 0.00456 -0.09483 43 1D 0 -0.00110 -0.00201 -0.03254 -0.03073 -0.00223 44 1D+1 -0.01311 0.01232 0.02329 0.00164 -0.01305 45 1D-1 0.04349 -0.02384 -0.04586 -0.02175 0.01292 46 1D+2 -0.04660 0.02314 -0.01656 -0.03980 -0.01368 47 1D-2 -0.01102 0.00804 0.02821 0.01574 0.00101 48 16 O 1S 0.30801 -0.09657 0.48232 0.49443 0.09513 49 1PX 0.01411 0.02034 0.01934 -0.06089 0.01527 50 1PY -0.19587 0.07405 -0.11894 -0.16741 -0.00755 51 1PZ 0.01145 0.01379 0.05887 -0.00250 -0.00586 52 17 O 1S 0.43099 -0.24147 -0.47147 -0.20474 0.11316 53 1PX -0.05251 0.03692 0.05830 0.01089 -0.02172 54 1PY 0.17534 -0.08317 -0.07667 -0.00304 0.03183 55 1PZ 0.18170 -0.08248 -0.11291 -0.05057 0.01002 56 18 H 1S 0.04764 0.05403 0.11936 -0.11984 0.08168 57 19 H 1S 0.07900 0.02543 0.03952 -0.07113 -0.15149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90710 -0.86434 -0.78607 -0.76058 -0.70931 1 1 C 1S 0.29168 0.28220 -0.09726 0.19751 -0.16986 2 1PX -0.08386 0.16010 -0.16373 0.00062 -0.06910 3 1PY -0.13846 0.05198 -0.15831 -0.12937 0.11565 4 1PZ 0.08114 -0.09668 0.12331 0.03327 -0.00065 5 2 C 1S 0.27765 -0.17022 0.32058 -0.06845 0.11610 6 1PX 0.15770 0.12929 -0.01193 0.21467 -0.15325 7 1PY -0.04182 -0.08161 -0.18072 -0.05771 0.06369 8 1PZ -0.06352 -0.05004 0.04876 -0.10130 0.04981 9 3 C 1S -0.10475 -0.20063 -0.20511 -0.19068 0.09257 10 1PX 0.14972 -0.21920 0.01239 -0.02328 0.11217 11 1PY 0.00994 -0.01924 -0.30688 0.15789 -0.09146 12 1PZ -0.05880 0.09831 0.05655 -0.05889 -0.07774 13 4 C 1S 0.08021 -0.19483 -0.19495 0.21262 -0.12231 14 1PX -0.14206 -0.16730 0.13605 0.09552 -0.09675 15 1PY 0.12469 0.15795 0.26177 0.06352 -0.05278 16 1PZ 0.04513 0.04820 -0.14503 -0.07247 0.06527 17 5 C 1S -0.30252 -0.14706 0.30441 0.05432 -0.09228 18 1PX -0.13110 0.14293 0.02926 -0.22211 0.16056 19 1PY 0.05491 -0.02352 0.17789 0.06666 -0.08214 20 1PZ 0.05252 -0.07129 -0.06549 0.10002 -0.06520 21 6 C 1S -0.24143 0.29259 -0.13938 -0.22127 0.14853 22 1PX 0.03773 0.11314 -0.08595 -0.06724 0.04701 23 1PY -0.20193 -0.14310 0.21967 -0.11360 0.08756 24 1PZ 0.03534 -0.02050 -0.01728 0.06616 -0.05085 25 7 H 1S -0.14812 0.19737 0.06372 0.06710 -0.18619 26 8 H 1S 0.14700 0.17612 -0.05312 0.14151 -0.15885 27 9 H 1S 0.11584 -0.05451 0.25396 -0.04460 0.04392 28 10 C 1S -0.34092 0.32704 0.13961 0.06165 -0.24342 29 1PX -0.00947 -0.09530 -0.08570 -0.20576 0.00913 30 1PY 0.00516 0.00750 -0.13399 0.03006 0.02518 31 1PZ -0.00345 0.05126 0.05898 -0.02402 -0.19491 32 11 C 1S 0.37531 0.29956 0.12714 -0.16339 0.16833 33 1PX 0.00630 -0.06968 -0.00961 0.16698 -0.06133 34 1PY 0.01230 0.06378 0.16148 -0.10831 0.10242 35 1PZ 0.00320 0.04674 -0.04842 -0.03764 0.07238 36 12 H 1S -0.12944 -0.04784 0.25314 0.01670 -0.05836 37 13 H 1S -0.11822 0.17877 -0.07938 -0.16454 0.11713 38 14 H 1S 0.17593 0.15018 0.15492 -0.11867 0.10406 39 15 S 1S -0.06057 0.05917 0.05494 0.33917 0.37357 40 1PX -0.03164 0.04782 -0.00250 0.00263 -0.01465 41 1PY 0.01338 -0.06093 -0.02350 0.00589 0.02091 42 1PZ -0.10886 0.12477 0.04943 0.12181 0.02174 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24 1PZ 1.05728 25 7 H 1S 0.81797 26 8 H 1S 0.85617 27 9 H 1S 0.83466 28 10 C 1S 1.13588 29 1PX 1.10137 30 1PY 1.19332 31 1PZ 1.17497 32 11 C 1S 1.15197 33 1PX 0.83410 34 1PY 0.98341 35 1PZ 0.99851 36 12 H 1S 0.85683 37 13 H 1S 0.84284 38 14 H 1S 0.85227 39 15 S 1S 1.81907 40 1PX 0.95999 41 1PY 0.75008 42 1PZ 0.80133 43 1D 0 0.07265 44 1D+1 0.03790 45 1D-1 0.11313 46 1D+2 0.13109 47 1D-2 0.05357 48 16 O 1S 1.90338 49 1PX 1.61378 50 1PY 1.39608 51 1PZ 1.78895 52 17 O 1S 1.88208 53 1PX 1.73142 54 1PY 1.53070 55 1PZ 1.56453 56 18 H 1S 0.85341 57 19 H 1S 0.81716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245759 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.790057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195259 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056351 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216743 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.817970 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856173 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834660 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.605546 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.967996 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856831 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842843 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852270 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.738809 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.702191 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.708736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.817161 Mulliken charges: 1 1 C -0.041237 2 C -0.245759 3 C 0.209943 4 C -0.195259 5 C -0.056351 6 C -0.216743 7 H 0.182030 8 H 0.143827 9 H 0.165340 10 C -0.605546 11 C 0.032004 12 H 0.143169 13 H 0.157157 14 H 0.147730 15 S 1.261191 16 O -0.702191 17 O -0.708736 18 H 0.146593 19 H 0.182839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102590 2 C -0.080419 3 C 0.209943 4 C -0.195259 5 C 0.086818 6 C -0.059586 10 C -0.240677 11 C 0.326327 15 S 1.261191 16 O -0.702191 17 O -0.708736 APT charges: 1 1 C -0.041237 2 C -0.245759 3 C 0.209943 4 C -0.195259 5 C -0.056351 6 C -0.216743 7 H 0.182030 8 H 0.143827 9 H 0.165340 10 C -0.605546 11 C 0.032004 12 H 0.143169 13 H 0.157157 14 H 0.147730 15 S 1.261191 16 O -0.702191 17 O -0.708736 18 H 0.146593 19 H 0.182839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102590 2 C -0.080419 3 C 0.209943 4 C -0.195259 5 C 0.086818 6 C -0.059586 10 C -0.240677 11 C 0.326327 15 S 1.261191 16 O -0.702191 17 O -0.708736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6017 Y= 1.9379 Z= 4.0410 Tot= 4.7593 N-N= 3.429498248886D+02 E-N=-6.145934300970D+02 KE=-3.432940567208D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.145088 -0.954375 2 O -1.104121 -1.070579 3 O -1.036718 -0.915916 4 O -1.008425 -0.929959 5 O -0.993687 -0.997173 6 O -0.907101 -0.906060 7 O -0.864343 -0.863761 8 O -0.786074 -0.779717 9 O -0.760577 -0.702662 10 O -0.709314 -0.658872 11 O -0.639652 -0.624578 12 O -0.613349 -0.574788 13 O -0.592825 -0.600250 14 O -0.570502 -0.498716 15 O -0.543635 -0.483354 16 O -0.532933 -0.518930 17 O -0.529077 -0.439108 18 O -0.526538 -0.512242 19 O -0.502201 -0.479873 20 O -0.489565 -0.381336 21 O -0.478848 -0.448078 22 O -0.463066 -0.442060 23 O -0.446629 -0.444726 24 O -0.428780 -0.332861 25 O -0.405139 -0.263960 26 O -0.400213 -0.326099 27 O -0.370910 -0.372770 28 O -0.350643 -0.355208 29 O -0.297981 -0.286692 30 V -0.048723 -0.279182 31 V 0.000095 -0.262454 32 V 0.016775 -0.271022 33 V 0.036519 -0.132102 34 V 0.060570 -0.140032 35 V 0.088748 -0.214394 36 V 0.097944 -0.074826 37 V 0.133085 -0.201403 38 V 0.136989 -0.208299 39 V 0.157980 -0.239536 40 V 0.164567 -0.196299 41 V 0.166183 -0.244540 42 V 0.167195 -0.179692 43 V 0.181003 -0.207212 44 V 0.193277 -0.240533 45 V 0.195437 -0.242749 46 V 0.196634 -0.247984 47 V 0.199950 -0.244436 48 V 0.205445 -0.245024 49 V 0.214556 -0.224921 50 V 0.218476 -0.233491 51 V 0.221851 -0.236602 52 V 0.224613 -0.234268 53 V 0.267824 -0.084298 54 V 0.275201 -0.115700 55 V 0.285897 -0.112088 56 V 0.288997 -0.099530 57 V 0.319070 -0.035056 Total kinetic energy from orbitals=-3.432940567208D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.424 3.851 125.970 -9.530 2.433 52.415 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000640 -0.000016967 -0.000002089 2 6 -0.000004266 0.000006735 -0.000003542 3 6 0.000006967 0.000008195 0.000009173 4 6 0.000069136 -0.000002427 -0.000047582 5 6 -0.000008539 -0.000003401 -0.000000694 6 6 -0.000010977 0.000006036 0.000011874 7 1 0.000009761 0.000006708 -0.000013914 8 1 0.000009181 0.000004189 -0.000002297 9 1 -0.000000658 0.000004786 0.000007332 10 6 0.000014561 0.000013436 0.000042544 11 6 0.036138361 -0.018589641 0.017853259 12 1 -0.000009328 0.000020336 0.000017299 13 1 -0.000001407 0.000007276 -0.000005032 14 1 -0.000019356 -0.000019798 -0.000014580 15 16 -0.000002684 0.000027052 -0.000006495 16 8 -0.036188603 0.018542931 -0.017805050 17 8 -0.000003699 -0.000005404 -0.000007174 18 1 0.000018529 -0.000003335 -0.000025281 19 1 -0.000017618 -0.000006709 -0.000007752 ------------------------------------------------------------------- Cartesian Forces: Max 0.036188603 RMS 0.008314841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041209006 RMS 0.004256023 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05616 0.00451 0.00775 0.00954 0.01163 Eigenvalues --- 0.01211 0.01797 0.01955 0.02216 0.02484 Eigenvalues --- 0.02683 0.02882 0.02993 0.03095 0.03489 Eigenvalues --- 0.04604 0.05364 0.05631 0.06447 0.06560 Eigenvalues --- 0.06792 0.08974 0.09898 0.10944 0.11040 Eigenvalues --- 0.11117 0.11285 0.12059 0.14324 0.14962 Eigenvalues --- 0.15056 0.15544 0.16591 0.25682 0.25724 Eigenvalues --- 0.26145 0.26254 0.26658 0.27180 0.27617 Eigenvalues --- 0.28038 0.28350 0.30150 0.38380 0.41191 Eigenvalues --- 0.47478 0.47814 0.51074 0.54632 0.59019 Eigenvalues --- 0.68752 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 R19 1 -0.83882 -0.20813 0.19909 0.19346 0.18788 A30 R9 D20 D17 R7 1 0.13516 0.12745 -0.11190 -0.10676 0.08936 RFO step: Lambda0=1.855341102D-02 Lambda=-8.34153169D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.04738277 RMS(Int)= 0.00280419 Iteration 2 RMS(Cart)= 0.00240663 RMS(Int)= 0.00093177 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00093176 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59459 0.00003 0.00000 -0.01942 -0.01933 2.57527 R2 2.69359 0.00013 0.00000 0.02401 0.02418 2.71777 R3 2.06104 -0.00001 0.00000 0.00010 0.00010 2.06114 R4 2.70363 -0.00010 0.00000 0.02555 0.02548 2.72911 R5 2.05919 -0.00001 0.00000 0.00056 0.00056 2.05974 R6 2.69068 -0.00125 0.00000 0.02226 0.02237 2.71305 R7 2.72613 -0.00179 0.00000 -0.05010 -0.04983 2.67630 R8 2.71277 0.00002 0.00000 0.02918 0.02909 2.74186 R9 2.67170 0.00037 0.00000 -0.05107 -0.05106 2.62064 R10 2.59035 0.00009 0.00000 -0.02039 -0.02031 2.57004 R11 2.06017 0.00003 0.00000 0.00042 0.00042 2.06059 R12 2.05663 0.00000 0.00000 -0.00022 -0.00022 2.05641 R13 2.07094 0.00002 0.00000 -0.00696 -0.00696 2.06399 R14 3.71349 -0.00265 0.00000 0.14627 0.14622 3.85971 R15 2.06999 0.00001 0.00000 -0.00820 -0.00820 2.06179 R16 2.04781 -0.00002 0.00000 -0.00077 -0.00077 2.04704 R17 3.84420 -0.04121 0.00000 0.15581 0.15564 3.99984 R18 2.04990 0.00003 0.00000 -0.00055 -0.00055 2.04935 R19 2.87721 0.00141 0.00000 -0.07646 -0.07670 2.80050 R20 2.74511 0.00000 0.00000 -0.01471 -0.01471 2.73040 A1 2.10394 -0.00008 0.00000 0.00193 0.00198 2.10592 A2 2.10738 0.00004 0.00000 0.00784 0.00781 2.11519 A3 2.07179 0.00004 0.00000 -0.00974 -0.00976 2.06203 A4 2.10915 -0.00031 0.00000 0.00623 0.00603 2.11518 A5 2.10627 0.00016 0.00000 0.00612 0.00621 2.11248 A6 2.06769 0.00016 0.00000 -0.01230 -0.01221 2.05548 A7 2.07171 0.00057 0.00000 -0.00708 -0.00698 2.06473 A8 2.10411 0.00213 0.00000 -0.00277 -0.00203 2.10207 A9 2.09915 -0.00270 0.00000 0.00816 0.00726 2.10641 A10 2.07651 -0.00001 0.00000 -0.00891 -0.00868 2.06783 A11 2.10632 -0.00015 0.00000 0.00746 0.00615 2.11247 A12 2.09694 0.00013 0.00000 0.00004 0.00098 2.09793 A13 2.10990 -0.00010 0.00000 0.00665 0.00642 2.11632 A14 2.06517 0.00005 0.00000 -0.01415 -0.01404 2.05114 A15 2.10799 0.00005 0.00000 0.00749 0.00760 2.11559 A16 2.09319 -0.00002 0.00000 0.00111 0.00115 2.09433 A17 2.07561 0.00002 0.00000 -0.00974 -0.00976 2.06585 A18 2.11429 0.00000 0.00000 0.00863 0.00862 2.12291 A19 2.03468 0.00055 0.00000 0.04167 0.03795 2.07263 A20 1.81369 -0.00313 0.00000 -0.04035 -0.03980 1.77389 A21 2.02305 0.00076 0.00000 0.03621 0.03461 2.05766 A22 1.79793 -0.00059 0.00000 -0.06629 -0.06527 1.73266 A23 1.89747 -0.00032 0.00000 0.02538 0.02219 1.91966 A24 1.87367 0.00268 0.00000 -0.02144 -0.02114 1.85253 A25 2.11340 -0.00053 0.00000 0.01328 0.01238 2.12578 A26 1.75801 0.00229 0.00000 -0.04367 -0.04298 1.71504 A27 2.13129 0.00029 0.00000 0.02890 0.02396 2.15525 A28 1.69816 -0.00199 0.00000 0.02936 0.02949 1.72764 A29 2.00998 0.00008 0.00000 -0.01331 -0.01495 1.99503 A30 1.47022 0.00027 0.00000 -0.10006 -0.09853 1.37169 A31 1.71461 -0.00250 0.00000 -0.00402 -0.00429 1.71032 A32 1.83229 0.00107 0.00000 0.00397 0.00322 1.83551 A33 2.12452 0.00058 0.00000 0.05506 0.05453 2.17905 A34 2.08271 0.00538 0.00000 0.00067 -0.00011 2.08259 D1 -0.02261 -0.00011 0.00000 -0.00038 -0.00032 -0.02293 D2 3.10515 0.00031 0.00000 0.00317 0.00325 3.10840 D3 3.13193 -0.00026 0.00000 -0.00305 -0.00305 3.12888 D4 -0.02349 0.00016 0.00000 0.00050 0.00052 -0.02297 D5 0.00767 -0.00034 0.00000 -0.00101 -0.00100 0.00666 D6 -3.11913 -0.00006 0.00000 -0.00156 -0.00160 -3.12073 D7 3.13657 -0.00019 0.00000 0.00174 0.00177 3.13834 D8 0.00977 0.00009 0.00000 0.00119 0.00118 0.01095 D9 -0.00943 0.00077 0.00000 0.00055 0.00049 -0.00894 D10 2.99513 0.00055 0.00000 -0.01283 -0.01270 2.98243 D11 -3.13749 0.00036 0.00000 -0.00307 -0.00311 -3.14061 D12 -0.13293 0.00014 0.00000 -0.01645 -0.01630 -0.14923 D13 0.05484 -0.00099 0.00000 -0.00003 -0.00003 0.05481 D14 3.10788 -0.00141 0.00000 -0.01833 -0.01805 3.08982 D15 -2.95012 -0.00115 0.00000 0.01419 0.01394 -2.93618 D16 0.10292 -0.00157 0.00000 -0.00411 -0.00408 0.09884 D17 2.39295 -0.00034 0.00000 0.13653 0.13801 2.53096 D18 -1.92599 -0.00282 0.00000 0.04981 0.04996 -1.87603 D19 0.12507 -0.00123 0.00000 0.01535 0.01439 0.13946 D20 -0.88783 -0.00031 0.00000 0.12173 0.12337 -0.76446 D21 1.07641 -0.00278 0.00000 0.03500 0.03532 1.11173 D22 3.12748 -0.00120 0.00000 0.00055 -0.00025 3.12723 D23 -0.07077 0.00058 0.00000 -0.00172 -0.00165 -0.07242 D24 3.08742 0.00016 0.00000 -0.00065 -0.00060 3.08682 D25 -3.12431 0.00101 0.00000 0.01609 0.01595 -3.10836 D26 0.03389 0.00060 0.00000 0.01716 0.01700 0.05089 D27 -2.75319 -0.00062 0.00000 -0.04794 -0.04796 -2.80115 D28 -0.91401 -0.00169 0.00000 -0.03681 -0.03696 -0.95096 D29 0.65503 0.00012 0.00000 -0.17839 -0.17925 0.47578 D30 0.29882 -0.00105 0.00000 -0.06690 -0.06677 0.23204 D31 2.13800 -0.00213 0.00000 -0.05577 -0.05577 2.08223 D32 -2.57615 -0.00031 0.00000 -0.19735 -0.19807 -2.77421 D33 0.03945 0.00010 0.00000 0.00230 0.00222 0.04168 D34 -3.11727 -0.00019 0.00000 0.00270 0.00268 -3.11459 D35 -3.11914 0.00052 0.00000 0.00100 0.00093 -3.11822 D36 0.00732 0.00023 0.00000 0.00140 0.00138 0.00870 D37 -1.13467 0.00049 0.00000 -0.01060 -0.01020 -1.14487 D38 1.06569 0.00044 0.00000 0.04973 0.04946 1.11515 D39 0.99517 -0.00050 0.00000 -0.01034 -0.00916 0.98601 D40 -3.08765 -0.00055 0.00000 0.05000 0.05050 -3.03715 D41 2.99641 -0.00005 0.00000 -0.02026 -0.01953 2.97689 D42 -1.08640 -0.00010 0.00000 0.04008 0.04013 -1.04628 D43 0.57465 0.00052 0.00000 0.03347 0.03415 0.60880 D44 2.73272 -0.00002 0.00000 0.04445 0.04373 2.77645 D45 -1.54850 0.00018 0.00000 0.02002 0.01671 -1.53180 D46 0.34019 0.00056 0.00000 -0.01671 -0.01729 0.32289 D47 -1.63847 0.00081 0.00000 -0.04210 -0.04259 -1.68106 Item Value Threshold Converged? Maximum Force 0.041209 0.000450 NO RMS Force 0.004256 0.000300 NO Maximum Displacement 0.156801 0.001800 NO RMS Displacement 0.047654 0.001200 NO Predicted change in Energy= 5.176498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569843 -1.120071 0.158685 2 6 0 -1.420118 -1.384239 -0.523588 3 6 0 -0.456922 -0.343569 -0.797320 4 6 0 -0.744457 0.987069 -0.341345 5 6 0 -1.952871 1.207806 0.430801 6 6 0 -2.842840 0.203306 0.651144 7 1 0 1.277178 0.028629 -2.038767 8 1 0 -3.302791 -1.903534 0.355208 9 1 0 -1.192669 -2.391381 -0.872819 10 6 0 0.813750 -0.665026 -1.333778 11 6 0 0.167456 2.016573 -0.519413 12 1 0 -2.129482 2.213379 0.813734 13 1 0 -3.763030 0.368022 1.208197 14 1 0 0.123870 2.925666 0.068017 15 16 0 2.030748 -0.358624 0.277657 16 8 0 1.839331 1.105390 0.405078 17 8 0 1.612850 -1.334355 1.257936 18 1 0 0.895430 2.038770 -1.322928 19 1 0 0.987379 -1.693532 -1.653813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362773 0.000000 3 C 2.445676 1.444184 0.000000 4 C 2.832331 2.472414 1.435684 0.000000 5 C 2.423574 2.813073 2.480506 1.450930 0.000000 6 C 1.438183 2.434016 2.844244 2.450006 1.360006 7 H 4.576885 3.401083 2.164907 2.808355 4.233490 8 H 1.090711 2.141591 3.443949 3.922480 3.392409 9 H 2.139354 1.089968 2.177282 3.449244 3.902752 10 C 3.726018 2.482708 1.416238 2.478377 3.778284 11 C 4.217956 3.753122 2.457102 1.386784 2.460242 12 H 3.425623 3.903137 3.454119 2.180903 1.090416 13 H 2.177060 3.399814 3.931769 3.449069 2.141555 14 H 4.861306 4.616186 3.431331 2.163268 2.719468 15 S 4.664696 3.688136 2.710038 3.145762 4.283267 16 O 4.945119 4.205316 2.969516 2.692046 3.793672 17 O 4.330033 3.517841 3.080534 3.674726 4.456579 18 H 4.917475 4.209239 2.789384 2.181469 3.446575 19 H 4.033340 2.677519 2.154526 3.450717 4.626926 6 7 8 9 10 6 C 0.000000 7 H 4.923482 0.000000 8 H 2.176674 5.517290 0.000000 9 H 3.431898 3.649113 2.489711 0.000000 10 C 4.250243 1.092214 4.618711 2.686727 0.000000 11 C 3.704054 2.737123 5.307995 4.626542 2.876084 12 H 2.139090 4.951286 4.305331 4.992584 4.643236 13 H 1.088204 6.005136 2.469692 4.307167 5.336267 14 H 4.068495 3.763175 5.928378 5.557827 3.915870 15 S 4.920073 2.466506 5.553323 3.980717 2.042471 16 O 4.774624 2.729068 5.957981 4.801401 2.685109 17 O 4.752449 3.583106 5.030150 3.678091 2.793482 18 H 4.608747 2.167677 5.998580 4.918230 2.705051 19 H 4.856068 1.788298 4.741922 2.418585 1.091051 11 12 13 14 15 11 C 0.000000 12 H 2.663069 0.000000 13 H 4.599029 2.495881 0.000000 14 H 1.083247 2.478113 4.790568 0.000000 15 S 3.122297 4.920375 5.912849 3.803512 0.000000 16 O 2.116626 4.140787 5.707466 2.523851 1.481963 17 O 4.059169 5.175788 5.639206 4.666986 1.444866 18 H 1.084470 3.707547 5.558708 1.821158 3.098115 19 H 3.965351 5.573828 5.916712 5.004731 2.569274 16 17 18 19 16 O 0.000000 17 O 2.594421 0.000000 18 H 2.179025 4.307380 0.000000 19 H 3.577544 2.999750 3.748068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.540935 -1.153077 -0.145089 2 6 0 1.393443 -1.384421 0.552687 3 6 0 0.447258 -0.323906 0.809021 4 6 0 0.749515 0.991172 0.318715 5 6 0 1.954318 1.176109 -0.468333 6 6 0 2.828245 0.154072 -0.671573 7 1 0 -1.270891 0.102604 2.055167 8 1 0 3.261157 -1.951363 -0.328581 9 1 0 1.154887 -2.379548 0.927981 10 6 0 -0.823202 -0.614305 1.363395 11 6 0 -0.146361 2.037499 0.479268 12 1 0 2.141736 2.169578 -0.876867 13 1 0 3.745901 0.292271 -1.239903 14 1 0 -0.095033 2.931499 -0.130284 15 16 0 -2.049392 -0.329485 -0.245026 16 8 0 -1.838592 1.128179 -0.409325 17 8 0 -1.653504 -1.334331 -1.204814 18 1 0 -0.867124 2.089335 1.287902 19 1 0 -1.008490 -1.632253 1.709581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7347043 0.8256053 0.6901589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7878427878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013819 -0.000956 0.005214 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.450096150576E-02 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793957 0.000348571 0.000398677 2 6 0.000767999 -0.000282534 -0.000274522 3 6 0.000502638 -0.002143048 -0.000632304 4 6 -0.002236722 0.001356274 0.000739600 5 6 0.000914442 0.000873694 -0.000572340 6 6 -0.000442886 -0.001125238 0.000139095 7 1 0.000512567 0.000389682 0.000160490 8 1 0.000083174 0.000012901 0.000014212 9 1 -0.000069451 0.000009353 -0.000024186 10 6 -0.002951637 -0.000890864 -0.003221432 11 6 0.019760351 -0.008880862 0.010928108 12 1 -0.000059319 -0.000015959 -0.000029552 13 1 0.000027979 0.000018260 0.000064515 14 1 -0.000632063 0.000576563 -0.000715914 15 16 0.002138276 -0.003528476 0.002044094 16 8 -0.017691218 0.013166365 -0.008531743 17 8 0.000445939 0.000173739 -0.000091712 18 1 -0.000372401 0.000293610 -0.000539634 19 1 0.000096290 -0.000352032 0.000144548 ------------------------------------------------------------------- Cartesian Forces: Max 0.019760351 RMS 0.004606034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019834812 RMS 0.002153399 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05553 0.00458 0.00774 0.00965 0.01163 Eigenvalues --- 0.01226 0.01796 0.01960 0.02215 0.02473 Eigenvalues --- 0.02582 0.02810 0.02974 0.03057 0.03491 Eigenvalues --- 0.04628 0.05260 0.05626 0.06437 0.06552 Eigenvalues --- 0.06777 0.08963 0.09901 0.10944 0.11039 Eigenvalues --- 0.11114 0.11273 0.12023 0.14277 0.14956 Eigenvalues --- 0.15055 0.15541 0.16585 0.25681 0.25722 Eigenvalues --- 0.26144 0.26253 0.26660 0.27180 0.27617 Eigenvalues --- 0.28038 0.28354 0.30167 0.38362 0.41183 Eigenvalues --- 0.47474 0.47814 0.51067 0.54624 0.59019 Eigenvalues --- 0.68745 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D32 R19 1 -0.83173 -0.24179 0.19818 0.18833 0.17803 A30 R9 D20 D17 R7 1 0.13034 0.12484 -0.12350 -0.11326 0.09559 RFO step: Lambda0=5.359036914D-03 Lambda=-3.85419472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.05176335 RMS(Int)= 0.00290798 Iteration 2 RMS(Cart)= 0.00266809 RMS(Int)= 0.00104834 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00104833 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57527 0.00074 0.00000 -0.01401 -0.01391 2.56135 R2 2.71777 -0.00011 0.00000 0.01846 0.01865 2.73642 R3 2.06114 -0.00006 0.00000 -0.00033 -0.00033 2.06082 R4 2.72911 -0.00007 0.00000 0.02181 0.02171 2.75082 R5 2.05974 -0.00002 0.00000 0.00013 0.00013 2.05987 R6 2.71305 0.00200 0.00000 0.03210 0.03198 2.74503 R7 2.67630 -0.00093 0.00000 -0.05466 -0.05468 2.62162 R8 2.74186 -0.00047 0.00000 0.01991 0.01982 2.76168 R9 2.62064 0.00204 0.00000 -0.03832 -0.03822 2.58242 R10 2.57004 0.00115 0.00000 -0.01298 -0.01288 2.55716 R11 2.06059 -0.00002 0.00000 0.00013 0.00013 2.06072 R12 2.05641 0.00001 0.00000 -0.00029 -0.00029 2.05612 R13 2.06399 0.00036 0.00000 -0.00804 -0.00804 2.05594 R14 3.85971 0.00194 0.00000 0.20257 0.20250 4.06221 R15 2.06179 0.00030 0.00000 -0.00993 -0.00993 2.05185 R16 2.04704 0.00012 0.00000 0.00004 0.00004 2.04708 R17 3.99984 -0.01983 0.00000 0.10303 0.10305 4.10290 R18 2.04935 0.00016 0.00000 0.00078 0.00078 2.05013 R19 2.80050 0.00477 0.00000 -0.04603 -0.04610 2.75440 R20 2.73040 -0.00031 0.00000 -0.01933 -0.01933 2.71107 A1 2.10592 0.00008 0.00000 0.00225 0.00228 2.10820 A2 2.11519 -0.00007 0.00000 0.00519 0.00517 2.12037 A3 2.06203 -0.00001 0.00000 -0.00741 -0.00743 2.05460 A4 2.11518 -0.00020 0.00000 0.00552 0.00526 2.12044 A5 2.11248 0.00005 0.00000 0.00432 0.00445 2.11693 A6 2.05548 0.00015 0.00000 -0.00979 -0.00967 2.04581 A7 2.06473 0.00019 0.00000 -0.00783 -0.00761 2.05713 A8 2.10207 0.00096 0.00000 0.00022 0.00126 2.10333 A9 2.10641 -0.00115 0.00000 0.00648 0.00518 2.11159 A10 2.06783 -0.00023 0.00000 -0.00719 -0.00706 2.06078 A11 2.11247 0.00020 0.00000 0.00089 -0.00036 2.11211 A12 2.09793 0.00001 0.00000 0.00441 0.00535 2.10328 A13 2.11632 -0.00007 0.00000 0.00566 0.00541 2.12173 A14 2.05114 0.00008 0.00000 -0.00986 -0.00975 2.04139 A15 2.11559 0.00000 0.00000 0.00427 0.00439 2.11998 A16 2.09433 0.00026 0.00000 0.00240 0.00244 2.09677 A17 2.06585 -0.00010 0.00000 -0.00748 -0.00750 2.05835 A18 2.12291 -0.00016 0.00000 0.00510 0.00508 2.12799 A19 2.07263 0.00029 0.00000 0.04348 0.03731 2.10994 A20 1.77389 -0.00170 0.00000 -0.04880 -0.04825 1.72564 A21 2.05766 0.00048 0.00000 0.03973 0.03659 2.09425 A22 1.73266 -0.00070 0.00000 -0.08655 -0.08524 1.64742 A23 1.91966 -0.00004 0.00000 0.03105 0.02584 1.94550 A24 1.85253 0.00143 0.00000 -0.02945 -0.02844 1.82408 A25 2.12578 -0.00016 0.00000 0.00968 0.01005 2.13583 A26 1.71504 0.00119 0.00000 -0.03373 -0.03357 1.68146 A27 2.15525 0.00004 0.00000 0.01539 0.01323 2.16848 A28 1.72764 -0.00059 0.00000 0.04883 0.04883 1.77647 A29 1.99503 -0.00004 0.00000 -0.01858 -0.01830 1.97673 A30 1.37169 0.00061 0.00000 -0.06556 -0.06469 1.30701 A31 1.71032 -0.00129 0.00000 -0.00453 -0.00523 1.70509 A32 1.83551 0.00082 0.00000 0.00474 0.00437 1.83988 A33 2.17905 0.00025 0.00000 0.05088 0.05044 2.22949 A34 2.08259 0.00259 0.00000 0.00084 -0.00006 2.08253 D1 -0.02293 -0.00001 0.00000 0.00416 0.00415 -0.01878 D2 3.10840 0.00024 0.00000 0.00960 0.00964 3.11804 D3 3.12888 -0.00010 0.00000 0.00144 0.00140 3.13027 D4 -0.02297 0.00015 0.00000 0.00688 0.00689 -0.01608 D5 0.00666 -0.00017 0.00000 -0.00141 -0.00144 0.00522 D6 -3.12073 -0.00002 0.00000 -0.00308 -0.00310 -3.12383 D7 3.13834 -0.00009 0.00000 0.00130 0.00128 3.13962 D8 0.01095 0.00006 0.00000 -0.00037 -0.00038 0.01057 D9 -0.00894 0.00043 0.00000 0.00219 0.00224 -0.00670 D10 2.98243 0.00036 0.00000 -0.00579 -0.00578 2.97666 D11 -3.14061 0.00019 0.00000 -0.00315 -0.00311 3.13947 D12 -0.14923 0.00012 0.00000 -0.01114 -0.01113 -0.16036 D13 0.05481 -0.00065 0.00000 -0.01125 -0.01122 0.04358 D14 3.08982 -0.00087 0.00000 -0.03135 -0.03114 3.05869 D15 -2.93618 -0.00077 0.00000 -0.00268 -0.00281 -2.93899 D16 0.09884 -0.00099 0.00000 -0.02278 -0.02272 0.07612 D17 2.53096 0.00015 0.00000 0.16442 0.16628 2.69724 D18 -1.87603 -0.00167 0.00000 0.04578 0.04559 -1.83044 D19 0.13946 -0.00084 0.00000 -0.00473 -0.00614 0.13332 D20 -0.76446 0.00019 0.00000 0.15499 0.15689 -0.60757 D21 1.11173 -0.00162 0.00000 0.03635 0.03620 1.14794 D22 3.12723 -0.00079 0.00000 -0.01417 -0.01553 3.11169 D23 -0.07242 0.00050 0.00000 0.01393 0.01394 -0.05848 D24 3.08682 0.00016 0.00000 0.00980 0.00981 3.09663 D25 -3.10836 0.00071 0.00000 0.03407 0.03411 -3.07425 D26 0.05089 0.00037 0.00000 0.02995 0.02997 0.08086 D27 -2.80115 -0.00108 0.00000 -0.08877 -0.08878 -2.88993 D28 -0.95096 -0.00104 0.00000 -0.04908 -0.04903 -0.99999 D29 0.47578 0.00046 0.00000 -0.14881 -0.14911 0.32667 D30 0.23204 -0.00132 0.00000 -0.10992 -0.10994 0.12210 D31 2.08223 -0.00128 0.00000 -0.07023 -0.07019 2.01204 D32 -2.77421 0.00022 0.00000 -0.16996 -0.17027 -2.94448 D33 0.04168 -0.00006 0.00000 -0.00745 -0.00748 0.03419 D34 -3.11459 -0.00021 0.00000 -0.00583 -0.00587 -3.12046 D35 -3.11822 0.00029 0.00000 -0.00331 -0.00330 -3.12152 D36 0.00870 0.00014 0.00000 -0.00170 -0.00168 0.00701 D37 -1.14487 0.00036 0.00000 0.00768 0.00775 -1.13712 D38 1.11515 0.00037 0.00000 0.06409 0.06351 1.17866 D39 0.98601 -0.00012 0.00000 0.00862 0.00996 0.99598 D40 -3.03715 -0.00011 0.00000 0.06504 0.06573 -2.97142 D41 2.97689 0.00001 0.00000 -0.00049 0.00036 2.97725 D42 -1.04628 0.00002 0.00000 0.05592 0.05612 -0.99015 D43 0.60880 0.00004 0.00000 0.06342 0.06362 0.67241 D44 2.77645 0.00006 0.00000 0.07765 0.07756 2.85401 D45 -1.53180 0.00016 0.00000 0.04560 0.04328 -1.48852 D46 0.32289 0.00002 0.00000 -0.04623 -0.04639 0.27651 D47 -1.68106 -0.00010 0.00000 -0.07292 -0.07308 -1.75414 Item Value Threshold Converged? Maximum Force 0.019835 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.187379 0.001800 NO RMS Displacement 0.051974 0.001200 NO Predicted change in Energy= 6.490367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545979 -1.126262 0.181201 2 6 0 -1.420358 -1.385952 -0.527793 3 6 0 -0.461420 -0.337175 -0.843211 4 6 0 -0.750807 1.008961 -0.380343 5 6 0 -1.956102 1.216980 0.419495 6 6 0 -2.822027 0.208072 0.671305 7 1 0 1.314093 0.070591 -2.000506 8 1 0 -3.269488 -1.909928 0.408525 9 1 0 -1.193731 -2.391629 -0.881958 10 6 0 0.771294 -0.652853 -1.395816 11 6 0 0.148783 2.022559 -0.555950 12 1 0 -2.133137 2.225810 0.793762 13 1 0 -3.730872 0.360760 1.249705 14 1 0 0.068437 2.966801 -0.031140 15 16 0 1.998560 -0.365634 0.345513 16 8 0 1.792130 1.069454 0.495209 17 8 0 1.618500 -1.407155 1.255995 18 1 0 0.964921 1.997551 -1.270276 19 1 0 0.980169 -1.670674 -1.711033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355409 0.000000 3 C 2.453052 1.455673 0.000000 4 C 2.845549 2.491114 1.452609 0.000000 5 C 2.428070 2.821283 2.498779 1.461420 0.000000 6 C 1.448052 2.437914 2.857187 2.457099 1.353192 7 H 4.592652 3.430397 2.158252 2.787342 4.226676 8 H 1.090538 2.137878 3.453352 3.935222 3.391557 9 H 2.135424 1.090036 2.181414 3.465806 3.911145 10 C 3.703430 2.468650 1.387302 2.471761 3.772309 11 C 4.209538 3.752459 2.454223 1.366558 2.455807 12 H 3.432501 3.911444 3.470333 2.184052 1.090484 13 H 2.181034 3.398379 3.944201 3.458035 2.138263 14 H 4.861423 4.627055 3.443321 2.150870 2.713615 15 S 4.610682 3.673243 2.732284 3.158386 4.260222 16 O 4.872265 4.170807 2.974636 2.690127 3.751898 17 O 4.310101 3.523778 3.142863 3.758834 4.512604 18 H 4.918477 4.205822 2.769076 2.170948 3.463668 19 H 4.038644 2.691403 2.146977 3.456509 4.636742 6 7 8 9 10 6 C 0.000000 7 H 4.925947 0.000000 8 H 2.180642 5.543924 0.000000 9 H 3.438375 3.688205 2.491215 0.000000 10 C 4.233926 1.087957 4.600413 2.673708 0.000000 11 C 3.691101 2.693487 5.298985 4.625331 2.872408 12 H 2.135610 4.933183 4.306278 5.001127 4.638607 13 H 1.088053 6.008305 2.465052 4.307751 5.319369 14 H 4.056944 3.717269 5.926005 5.570434 3.931697 15 S 4.865525 2.482457 5.490095 3.975181 2.149629 16 O 4.697173 2.730355 5.874028 4.773997 2.753983 17 O 4.761208 3.589038 4.986323 3.667244 2.884238 18 H 4.616595 2.090056 6.001416 4.906677 2.660431 19 H 4.864351 1.796469 4.754929 2.435771 1.085794 11 12 13 14 15 11 C 0.000000 12 H 2.658983 0.000000 13 H 4.590608 2.497810 0.000000 14 H 1.083270 2.465048 4.781920 0.000000 15 S 3.152425 4.897697 5.845648 3.869414 0.000000 16 O 2.171160 4.102928 5.619169 2.616885 1.457566 17 O 4.148030 5.242793 5.633946 4.815693 1.434638 18 H 1.084882 3.729654 5.574931 1.810687 3.043655 19 H 3.957953 5.581152 5.923393 5.015921 2.640006 16 17 18 19 16 O 0.000000 17 O 2.596639 0.000000 18 H 2.159300 4.289666 0.000000 19 H 3.610413 3.046336 3.694641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.484815 -1.196939 -0.166516 2 6 0 1.367732 -1.390236 0.576381 3 6 0 0.448020 -0.299354 0.864635 4 6 0 0.767622 1.015592 0.336580 5 6 0 1.960768 1.150842 -0.496403 6 6 0 2.790132 0.105447 -0.720977 7 1 0 -1.288520 0.213663 2.039067 8 1 0 3.179192 -2.011917 -0.373697 9 1 0 1.118723 -2.371922 0.979453 10 6 0 -0.781206 -0.552071 1.456027 11 6 0 -0.096917 2.063384 0.485528 12 1 0 2.159873 2.136339 -0.918668 13 1 0 3.690234 0.204350 -1.324213 14 1 0 0.000308 2.980806 -0.082237 15 16 0 -2.037235 -0.303290 -0.270647 16 8 0 -1.790966 1.116762 -0.488144 17 8 0 -1.708860 -1.394960 -1.141631 18 1 0 -0.897539 2.095041 1.216946 19 1 0 -1.013698 -1.548139 1.820370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6833018 0.8304235 0.6959760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3482022633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.012550 -0.002739 0.006721 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.388699510154E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001357641 0.001089995 0.000780357 2 6 0.000897031 -0.000048581 -0.001166306 3 6 -0.002251316 -0.001661899 0.002427143 4 6 -0.004069360 -0.000932521 0.001784465 5 6 0.001383355 0.001458099 -0.002091038 6 6 -0.000485688 -0.002205304 0.000008869 7 1 0.000876320 0.000498594 -0.000481376 8 1 0.000116063 0.000026995 0.000059032 9 1 -0.000045645 -0.000011147 0.000042061 10 6 -0.002527626 -0.001640892 -0.007277223 11 6 0.008552631 0.000313193 0.004429813 12 1 -0.000043765 -0.000030378 -0.000052091 13 1 0.000048864 -0.000001824 0.000117024 14 1 -0.000390170 0.000252169 -0.000322718 15 16 0.004524519 -0.003032271 0.004743343 16 8 -0.004886149 0.006749474 -0.002201656 17 8 0.000220379 -0.000421778 0.000368674 18 1 -0.000926657 0.000654586 -0.001089371 19 1 0.000364856 -0.001056509 -0.000079001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008552631 RMS 0.002444858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006270336 RMS 0.001201198 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04909 0.00387 0.00762 0.00952 0.01156 Eigenvalues --- 0.01230 0.01797 0.01930 0.02196 0.02251 Eigenvalues --- 0.02499 0.02767 0.02960 0.03042 0.03484 Eigenvalues --- 0.04601 0.05148 0.05610 0.06420 0.06526 Eigenvalues --- 0.06746 0.08932 0.09904 0.10943 0.11033 Eigenvalues --- 0.11106 0.11240 0.11963 0.14136 0.14938 Eigenvalues --- 0.15052 0.15530 0.16568 0.25680 0.25719 Eigenvalues --- 0.26142 0.26252 0.26667 0.27179 0.27615 Eigenvalues --- 0.28038 0.28348 0.30207 0.38359 0.41162 Eigenvalues --- 0.47469 0.47814 0.51050 0.54625 0.59017 Eigenvalues --- 0.68744 Eigenvectors required to have negative eigenvalues: R17 R14 D29 R19 D32 1 -0.83877 -0.27228 0.18243 0.16972 0.16290 A30 D20 R9 D17 R7 1 0.12444 -0.12046 0.11550 -0.10004 0.09182 RFO step: Lambda0=4.461014415D-04 Lambda=-1.92624113D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03591313 RMS(Int)= 0.00149251 Iteration 2 RMS(Cart)= 0.00144103 RMS(Int)= 0.00069660 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00069660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56135 0.00107 0.00000 -0.00194 -0.00190 2.55945 R2 2.73642 -0.00095 0.00000 0.00201 0.00206 2.73848 R3 2.06082 -0.00008 0.00000 -0.00059 -0.00059 2.06023 R4 2.75082 -0.00026 0.00000 0.00745 0.00744 2.75827 R5 2.05987 -0.00001 0.00000 -0.00022 -0.00022 2.05965 R6 2.74503 0.00234 0.00000 0.01903 0.01898 2.76401 R7 2.62162 0.00323 0.00000 -0.02362 -0.02372 2.59790 R8 2.76168 -0.00137 0.00000 -0.00104 -0.00108 2.76060 R9 2.58242 0.00455 0.00000 0.00052 0.00062 2.58304 R10 2.55716 0.00160 0.00000 0.00084 0.00085 2.55801 R11 2.06072 -0.00004 0.00000 -0.00017 -0.00017 2.06055 R12 2.05612 0.00002 0.00000 -0.00013 -0.00013 2.05599 R13 2.05594 0.00104 0.00000 -0.00664 -0.00664 2.04930 R14 4.06221 0.00627 0.00000 0.19672 0.19665 4.25886 R15 2.05185 0.00108 0.00000 -0.00658 -0.00658 2.04527 R16 2.04708 0.00009 0.00000 -0.00013 -0.00013 2.04696 R17 4.10290 -0.00460 0.00000 -0.00749 -0.00741 4.09549 R18 2.05013 0.00001 0.00000 -0.00022 -0.00022 2.04991 R19 2.75440 0.00498 0.00000 -0.00566 -0.00566 2.74874 R20 2.71107 0.00048 0.00000 -0.01401 -0.01401 2.69706 A1 2.10820 0.00002 0.00000 0.00069 0.00067 2.10886 A2 2.12037 -0.00003 0.00000 0.00069 0.00070 2.12107 A3 2.05460 0.00001 0.00000 -0.00136 -0.00135 2.05324 A4 2.12044 -0.00013 0.00000 0.00214 0.00206 2.12249 A5 2.11693 0.00000 0.00000 0.00109 0.00113 2.11806 A6 2.04581 0.00013 0.00000 -0.00321 -0.00318 2.04264 A7 2.05713 0.00001 0.00000 -0.00436 -0.00440 2.05272 A8 2.10333 0.00041 0.00000 0.00020 0.00046 2.10379 A9 2.11159 -0.00037 0.00000 0.00690 0.00651 2.11810 A10 2.06078 -0.00020 0.00000 -0.00108 -0.00120 2.05958 A11 2.11211 0.00050 0.00000 -0.00099 -0.00111 2.11100 A12 2.10328 -0.00029 0.00000 0.00147 0.00169 2.10496 A13 2.12173 0.00003 0.00000 0.00217 0.00201 2.12374 A14 2.04139 0.00001 0.00000 -0.00096 -0.00090 2.04049 A15 2.11998 -0.00003 0.00000 -0.00111 -0.00105 2.11894 A16 2.09677 0.00030 0.00000 0.00204 0.00199 2.09876 A17 2.05835 -0.00013 0.00000 -0.00152 -0.00150 2.05685 A18 2.12799 -0.00017 0.00000 -0.00048 -0.00045 2.12754 A19 2.10994 0.00013 0.00000 0.02819 0.02376 2.13370 A20 1.72564 -0.00082 0.00000 -0.04246 -0.04233 1.68332 A21 2.09425 0.00034 0.00000 0.02301 0.02028 2.11453 A22 1.64742 -0.00050 0.00000 -0.07231 -0.07158 1.57583 A23 1.94550 -0.00015 0.00000 0.02406 0.02043 1.96593 A24 1.82408 0.00076 0.00000 -0.02498 -0.02414 1.79995 A25 2.13583 0.00001 0.00000 0.00112 0.00107 2.13690 A26 1.68146 0.00053 0.00000 -0.01000 -0.01022 1.67124 A27 2.16848 -0.00010 0.00000 0.00310 0.00301 2.17149 A28 1.77647 -0.00009 0.00000 0.03380 0.03401 1.81048 A29 1.97673 0.00001 0.00000 -0.00557 -0.00564 1.97109 A30 1.30701 0.00076 0.00000 -0.00320 -0.00320 1.30381 A31 1.70509 -0.00072 0.00000 -0.00817 -0.00905 1.69604 A32 1.83988 0.00053 0.00000 -0.00266 -0.00244 1.83745 A33 2.22949 0.00008 0.00000 0.04019 0.04032 2.26981 A34 2.08253 0.00140 0.00000 0.01546 0.01459 2.09712 D1 -0.01878 0.00011 0.00000 0.01036 0.01029 -0.00849 D2 3.11804 0.00019 0.00000 0.01491 0.01487 3.13291 D3 3.13027 0.00006 0.00000 0.00737 0.00731 3.13759 D4 -0.01608 0.00014 0.00000 0.01192 0.01189 -0.00419 D5 0.00522 -0.00005 0.00000 -0.00431 -0.00436 0.00086 D6 -3.12383 -0.00002 0.00000 -0.00806 -0.00807 -3.13190 D7 3.13962 0.00000 0.00000 -0.00143 -0.00149 3.13813 D8 0.01057 0.00003 0.00000 -0.00517 -0.00520 0.00538 D9 -0.00670 0.00013 0.00000 0.00643 0.00650 -0.00020 D10 2.97666 0.00041 0.00000 0.02643 0.02631 3.00296 D11 3.13947 0.00005 0.00000 0.00204 0.00210 3.14157 D12 -0.16036 0.00033 0.00000 0.02204 0.02191 -0.13845 D13 0.04358 -0.00039 0.00000 -0.02797 -0.02797 0.01561 D14 3.05869 -0.00032 0.00000 -0.03323 -0.03330 3.02539 D15 -2.93899 -0.00074 0.00000 -0.04743 -0.04737 -2.98635 D16 0.07612 -0.00068 0.00000 -0.05269 -0.05269 0.02342 D17 2.69724 -0.00014 0.00000 0.11125 0.11222 2.80946 D18 -1.83044 -0.00124 0.00000 0.00530 0.00488 -1.82555 D19 0.13332 -0.00074 0.00000 -0.04516 -0.04602 0.08730 D20 -0.60757 0.00018 0.00000 0.13083 0.13176 -0.47581 D21 1.14794 -0.00091 0.00000 0.02488 0.02442 1.17236 D22 3.11169 -0.00041 0.00000 -0.02558 -0.02648 3.08521 D23 -0.05848 0.00046 0.00000 0.03479 0.03477 -0.02371 D24 3.09663 0.00018 0.00000 0.02670 0.02666 3.12328 D25 -3.07425 0.00033 0.00000 0.04021 0.04028 -3.03397 D26 0.08086 0.00006 0.00000 0.03212 0.03217 0.11303 D27 -2.88993 -0.00057 0.00000 -0.06083 -0.06069 -2.95062 D28 -0.99999 -0.00030 0.00000 -0.02599 -0.02572 -1.02572 D29 0.32667 0.00098 0.00000 -0.03677 -0.03672 0.28995 D30 0.12210 -0.00050 0.00000 -0.06641 -0.06637 0.05573 D31 2.01204 -0.00023 0.00000 -0.03157 -0.03140 1.98064 D32 -2.94448 0.00106 0.00000 -0.04235 -0.04240 -2.98688 D33 0.03419 -0.00021 0.00000 -0.01861 -0.01860 0.01559 D34 -3.12046 -0.00025 0.00000 -0.01472 -0.01475 -3.13520 D35 -3.12152 0.00008 0.00000 -0.01015 -0.01013 -3.13165 D36 0.00701 0.00004 0.00000 -0.00626 -0.00627 0.00074 D37 -1.13712 0.00038 0.00000 0.03467 0.03421 -1.10291 D38 1.17866 0.00033 0.00000 0.07468 0.07404 1.25270 D39 0.99598 0.00023 0.00000 0.03883 0.03952 1.03550 D40 -2.97142 0.00019 0.00000 0.07884 0.07934 -2.89208 D41 2.97725 0.00007 0.00000 0.03640 0.03669 3.01394 D42 -0.99015 0.00002 0.00000 0.07641 0.07652 -0.91364 D43 0.67241 -0.00038 0.00000 0.06547 0.06550 0.73791 D44 2.85401 -0.00022 0.00000 0.07286 0.07289 2.92690 D45 -1.48852 -0.00010 0.00000 0.05961 0.05958 -1.42893 D46 0.27651 -0.00006 0.00000 -0.06286 -0.06290 0.21361 D47 -1.75414 -0.00015 0.00000 -0.07307 -0.07293 -1.82707 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.140663 0.001800 NO RMS Displacement 0.035671 0.001200 NO Predicted change in Energy=-8.820277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538581 -1.127181 0.198665 2 6 0 -1.422800 -1.388658 -0.523189 3 6 0 -0.466973 -0.338699 -0.861490 4 6 0 -0.754549 1.016590 -0.392614 5 6 0 -1.964992 1.226560 0.397839 6 6 0 -2.819161 0.213112 0.672906 7 1 0 1.326860 0.084535 -1.984061 8 1 0 -3.253510 -1.911764 0.447463 9 1 0 -1.199274 -2.394923 -0.877299 10 6 0 0.734486 -0.651589 -1.451864 11 6 0 0.155763 2.023675 -0.552276 12 1 0 -2.152844 2.240229 0.753013 13 1 0 -3.724597 0.366673 1.256268 14 1 0 0.048097 2.986378 -0.067570 15 16 0 2.003769 -0.359978 0.387431 16 8 0 1.743826 1.060206 0.564287 17 8 0 1.692936 -1.463355 1.237673 18 1 0 1.000413 1.984634 -1.231801 19 1 0 0.964098 -1.666168 -1.750699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354405 0.000000 3 C 2.457071 1.459612 0.000000 4 C 2.850989 2.499765 1.462652 0.000000 5 C 2.430797 2.825178 2.505994 1.460848 0.000000 6 C 1.449143 2.438470 2.862107 2.458359 1.353641 7 H 4.601542 3.444572 2.158038 2.780952 4.220659 8 H 1.090227 2.137126 3.457266 3.940278 3.392908 9 H 2.135091 1.089921 2.182790 3.474352 3.915028 10 C 3.696404 2.461623 1.374752 2.474278 3.773065 11 C 4.213229 3.759884 2.462564 1.366888 2.456769 12 H 3.434465 3.915416 3.478456 2.182885 1.090395 13 H 2.180999 3.397929 3.948995 3.458668 2.138344 14 H 4.866534 4.638110 3.457129 2.151734 2.714054 15 S 4.610551 3.691718 2.768541 3.179894 4.274140 16 O 4.822588 4.148139 2.979497 2.675713 3.716276 17 O 4.370159 3.579668 3.215049 3.846835 4.617510 18 H 4.924846 4.213454 2.772765 2.172841 3.467568 19 H 4.044662 2.698346 2.144955 3.463428 4.643669 6 7 8 9 10 6 C 0.000000 7 H 4.926002 0.000000 8 H 2.180500 5.556736 0.000000 9 H 3.439334 3.708637 2.491651 0.000000 10 C 4.229746 1.084445 4.593429 2.666227 0.000000 11 C 3.691799 2.679877 5.301915 4.633117 2.881183 12 H 2.135322 4.924118 4.306260 5.005183 4.643357 13 H 1.087983 6.008040 2.463202 4.307642 5.315472 14 H 4.057151 3.705248 5.929390 5.583010 3.952493 15 S 4.865242 2.505947 5.481845 4.000003 2.253690 16 O 4.642221 2.760412 5.815464 4.762134 2.830879 17 O 4.846495 3.592985 5.029198 3.702135 2.968366 18 H 4.621184 2.069502 6.008137 4.913738 2.658725 19 H 4.870175 1.803058 4.762400 2.444195 1.082310 11 12 13 14 15 11 C 0.000000 12 H 2.660892 0.000000 13 H 4.590608 2.496774 0.000000 14 H 1.083203 2.464597 4.780022 0.000000 15 S 3.159110 4.916520 5.839270 3.902535 0.000000 16 O 2.167240 4.075796 5.555490 2.642892 1.454569 17 O 4.210249 5.361106 5.718305 4.920292 1.427224 18 H 1.084764 3.734682 5.579785 1.807161 3.020901 19 H 3.962899 5.589619 5.929431 5.031716 2.712683 16 17 18 19 16 O 0.000000 17 O 2.612354 0.000000 18 H 2.152479 4.297269 0.000000 19 H 3.660636 3.082646 3.687673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.458112 -1.230876 -0.205520 2 6 0 1.357338 -1.409203 0.563185 3 6 0 0.460914 -0.302897 0.884092 4 6 0 0.791691 1.015927 0.344982 5 6 0 1.982352 1.135519 -0.492932 6 6 0 2.781057 0.073067 -0.749078 7 1 0 -1.272902 0.250651 2.043659 8 1 0 3.128788 -2.057418 -0.441348 9 1 0 1.101958 -2.387675 0.969756 10 6 0 -0.732185 -0.534415 1.526631 11 6 0 -0.067314 2.069510 0.488007 12 1 0 2.202404 2.122959 -0.899749 13 1 0 3.671813 0.159378 -1.367794 14 1 0 0.065981 3.004042 -0.043227 15 16 0 -2.049797 -0.266469 -0.282022 16 8 0 -1.733720 1.131231 -0.531627 17 8 0 -1.817297 -1.419211 -1.090785 18 1 0 -0.889028 2.098950 1.195561 19 1 0 -0.995907 -1.523340 1.878588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6539559 0.8234403 0.6914710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4681193637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.002975 -0.004457 0.007506 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.485752153133E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243482 0.000096512 -0.000288073 2 6 -0.000715785 0.000084571 -0.000466157 3 6 -0.002075399 0.000878108 0.002291822 4 6 0.001814869 0.000883674 -0.000195030 5 6 -0.000762356 -0.000129840 -0.000796329 6 6 0.000522096 0.000328324 -0.000129770 7 1 0.000232709 0.000269812 -0.001537820 8 1 0.000036228 -0.000015806 -0.000018786 9 1 0.000014085 -0.000029670 0.000186797 10 6 -0.000873476 -0.000713762 -0.003338352 11 6 -0.000980349 -0.001195738 0.000735033 12 1 -0.000023404 -0.000020453 0.000026467 13 1 0.000007594 0.000048229 -0.000025117 14 1 0.000223568 -0.000608217 0.000762959 15 16 0.002944845 0.003636623 0.004084732 16 8 0.000642139 -0.002177461 -0.000399751 17 8 -0.000293503 -0.000632287 0.000811859 18 1 -0.001094802 0.000355472 -0.000843954 19 1 0.000137459 -0.001058089 -0.000860528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084732 RMS 0.001219740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005095405 RMS 0.000749936 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05099 0.00469 0.00763 0.01027 0.01166 Eigenvalues --- 0.01376 0.01793 0.01901 0.02108 0.02220 Eigenvalues --- 0.02494 0.02754 0.02954 0.03034 0.03471 Eigenvalues --- 0.04618 0.05049 0.05595 0.06413 0.06487 Eigenvalues --- 0.06727 0.08869 0.09901 0.10940 0.11021 Eigenvalues --- 0.11090 0.11200 0.11830 0.13904 0.14925 Eigenvalues --- 0.15049 0.15508 0.16551 0.25677 0.25717 Eigenvalues --- 0.26138 0.26251 0.26671 0.27177 0.27610 Eigenvalues --- 0.28037 0.28336 0.30192 0.38335 0.41135 Eigenvalues --- 0.47458 0.47808 0.50990 0.54611 0.59013 Eigenvalues --- 0.68740 Eigenvectors required to have negative eigenvalues: R17 R14 D29 R19 D32 1 0.82469 0.31171 -0.17634 -0.17597 -0.15642 D20 A30 R9 D17 R7 1 0.13564 -0.11785 -0.11626 0.11058 -0.09352 RFO step: Lambda0=4.947333656D-05 Lambda=-6.29189154D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02417798 RMS(Int)= 0.00038300 Iteration 2 RMS(Cart)= 0.00046579 RMS(Int)= 0.00008634 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55945 -0.00048 0.00000 -0.00219 -0.00219 2.55726 R2 2.73848 -0.00013 0.00000 0.00037 0.00036 2.73885 R3 2.06023 -0.00002 0.00000 -0.00014 -0.00014 2.06009 R4 2.75827 0.00007 0.00000 0.00289 0.00290 2.76116 R5 2.05965 -0.00003 0.00000 -0.00008 -0.00008 2.05957 R6 2.76401 -0.00041 0.00000 -0.00275 -0.00275 2.76127 R7 2.59790 0.00260 0.00000 0.00045 0.00047 2.59838 R8 2.76060 -0.00016 0.00000 0.00010 0.00010 2.76070 R9 2.58304 -0.00201 0.00000 -0.00106 -0.00108 2.58196 R10 2.55801 -0.00069 0.00000 -0.00191 -0.00192 2.55609 R11 2.06055 -0.00001 0.00000 0.00000 0.00000 2.06055 R12 2.05599 -0.00001 0.00000 -0.00007 -0.00007 2.05592 R13 2.04930 0.00106 0.00000 -0.00152 -0.00152 2.04778 R14 4.25886 0.00510 0.00000 0.07858 0.07862 4.33748 R15 2.04527 0.00126 0.00000 0.00110 0.00110 2.04636 R16 2.04696 -0.00022 0.00000 0.00017 0.00017 2.04713 R17 4.09549 0.00064 0.00000 -0.05682 -0.05685 4.03864 R18 2.04991 -0.00034 0.00000 -0.00092 -0.00092 2.04899 R19 2.74874 -0.00212 0.00000 -0.01199 -0.01200 2.73674 R20 2.69706 0.00104 0.00000 -0.00233 -0.00233 2.69474 A1 2.10886 0.00001 0.00000 -0.00036 -0.00037 2.10849 A2 2.12107 -0.00004 0.00000 0.00056 0.00056 2.12163 A3 2.05324 0.00004 0.00000 -0.00019 -0.00018 2.05306 A4 2.12249 -0.00008 0.00000 0.00058 0.00059 2.12308 A5 2.11806 -0.00004 0.00000 0.00024 0.00024 2.11829 A6 2.04264 0.00012 0.00000 -0.00082 -0.00083 2.04181 A7 2.05272 0.00000 0.00000 -0.00093 -0.00102 2.05171 A8 2.10379 0.00027 0.00000 -0.00431 -0.00445 2.09934 A9 2.11810 -0.00025 0.00000 0.00740 0.00748 2.12558 A10 2.05958 -0.00003 0.00000 0.00047 0.00043 2.06000 A11 2.11100 0.00040 0.00000 0.00302 0.00308 2.11408 A12 2.10496 -0.00035 0.00000 -0.00295 -0.00298 2.10199 A13 2.12374 0.00005 0.00000 0.00067 0.00066 2.12441 A14 2.04049 0.00002 0.00000 -0.00036 -0.00035 2.04014 A15 2.11894 -0.00006 0.00000 -0.00032 -0.00032 2.11862 A16 2.09876 0.00007 0.00000 -0.00015 -0.00017 2.09858 A17 2.05685 0.00001 0.00000 -0.00015 -0.00014 2.05671 A18 2.12754 -0.00008 0.00000 0.00033 0.00034 2.12788 A19 2.13370 -0.00006 0.00000 0.01014 0.01000 2.14371 A20 1.68332 -0.00053 0.00000 -0.01253 -0.01268 1.67064 A21 2.11453 0.00014 0.00000 0.00081 0.00063 2.11516 A22 1.57583 0.00035 0.00000 -0.01335 -0.01320 1.56263 A23 1.96593 -0.00034 0.00000 0.00043 0.00028 1.96621 A24 1.79995 0.00088 0.00000 -0.00203 -0.00194 1.79801 A25 2.13690 -0.00019 0.00000 -0.00296 -0.00305 2.13385 A26 1.67124 0.00078 0.00000 0.00933 0.00938 1.68063 A27 2.17149 -0.00012 0.00000 -0.00199 -0.00219 2.16930 A28 1.81048 -0.00075 0.00000 -0.01430 -0.01419 1.79629 A29 1.97109 0.00027 0.00000 0.00292 0.00293 1.97402 A30 1.30381 0.00039 0.00000 0.02663 0.02656 1.33038 A31 1.69604 -0.00049 0.00000 -0.00204 -0.00226 1.69377 A32 1.83745 0.00060 0.00000 -0.00637 -0.00639 1.83106 A33 2.26981 -0.00034 0.00000 0.01702 0.01716 2.28697 A34 2.09712 0.00066 0.00000 0.01667 0.01638 2.11350 D1 -0.00849 0.00000 0.00000 0.00032 0.00029 -0.00821 D2 3.13291 0.00000 0.00000 0.00148 0.00143 3.13435 D3 3.13759 -0.00001 0.00000 -0.00087 -0.00087 3.13672 D4 -0.00419 -0.00001 0.00000 0.00030 0.00028 -0.00391 D5 0.00086 -0.00002 0.00000 -0.00496 -0.00495 -0.00409 D6 -3.13190 -0.00003 0.00000 -0.00826 -0.00823 -3.14013 D7 3.13813 -0.00001 0.00000 -0.00382 -0.00383 3.13430 D8 0.00538 -0.00002 0.00000 -0.00712 -0.00712 -0.00175 D9 -0.00020 0.00007 0.00000 0.01215 0.01215 0.01195 D10 3.00296 0.00025 0.00000 0.03008 0.02997 3.03293 D11 3.14157 0.00007 0.00000 0.01103 0.01106 -3.13056 D12 -0.13845 0.00024 0.00000 0.02896 0.02887 -0.10958 D13 0.01561 -0.00013 0.00000 -0.01967 -0.01963 -0.00402 D14 3.02539 -0.00003 0.00000 -0.01526 -0.01523 3.01016 D15 -2.98635 -0.00035 0.00000 -0.03677 -0.03672 -3.02307 D16 0.02342 -0.00025 0.00000 -0.03235 -0.03231 -0.00889 D17 2.80946 -0.00086 0.00000 -0.00181 -0.00170 2.80776 D18 -1.82555 -0.00080 0.00000 -0.02413 -0.02418 -1.84974 D19 0.08730 -0.00005 0.00000 -0.03488 -0.03493 0.05238 D20 -0.47581 -0.00066 0.00000 0.01609 0.01615 -0.45966 D21 1.17236 -0.00060 0.00000 -0.00623 -0.00634 1.16602 D22 3.08521 0.00016 0.00000 -0.01698 -0.01708 3.06814 D23 -0.02371 0.00011 0.00000 0.01590 0.01587 -0.00785 D24 3.12328 0.00007 0.00000 0.01650 0.01649 3.13977 D25 -3.03397 -0.00004 0.00000 0.01103 0.01102 -3.02295 D26 0.11303 -0.00008 0.00000 0.01164 0.01164 0.12467 D27 -2.95062 0.00037 0.00000 0.01570 0.01577 -2.93485 D28 -1.02572 -0.00007 0.00000 0.00372 0.00392 -1.02180 D29 0.28995 0.00094 0.00000 0.04257 0.04261 0.33256 D30 0.05573 0.00049 0.00000 0.02050 0.02055 0.07628 D31 1.98064 0.00006 0.00000 0.00852 0.00870 1.98934 D32 -2.98688 0.00107 0.00000 0.04737 0.04739 -2.93949 D33 0.01559 -0.00004 0.00000 -0.00349 -0.00347 0.01212 D34 -3.13520 -0.00002 0.00000 -0.00006 -0.00004 -3.13525 D35 -3.13165 0.00000 0.00000 -0.00412 -0.00412 -3.13577 D36 0.00074 0.00002 0.00000 -0.00069 -0.00070 0.00005 D37 -1.10291 0.00042 0.00000 0.03513 0.03497 -1.06794 D38 1.25270 0.00005 0.00000 0.05046 0.05032 1.30302 D39 1.03550 0.00036 0.00000 0.04255 0.04255 1.07804 D40 -2.89208 0.00000 0.00000 0.05788 0.05790 -2.83418 D41 3.01394 0.00020 0.00000 0.03936 0.03932 3.05325 D42 -0.91364 -0.00017 0.00000 0.05469 0.05466 -0.85898 D43 0.73791 -0.00028 0.00000 0.02480 0.02501 0.76293 D44 2.92690 -0.00042 0.00000 0.02084 0.02096 2.94786 D45 -1.42893 0.00008 0.00000 0.03101 0.03081 -1.39813 D46 0.21361 0.00045 0.00000 -0.03439 -0.03464 0.17897 D47 -1.82707 0.00028 0.00000 -0.03293 -0.03299 -1.86006 Item Value Threshold Converged? Maximum Force 0.005095 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.157351 0.001800 NO RMS Displacement 0.024272 0.001200 NO Predicted change in Energy=-3.029337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545934 -1.123859 0.198264 2 6 0 -1.426507 -1.389510 -0.514185 3 6 0 -0.467883 -0.340794 -0.855035 4 6 0 -0.751665 1.013225 -0.384713 5 6 0 -1.972556 1.229885 0.387757 6 6 0 -2.830151 0.220064 0.660502 7 1 0 1.318703 0.066203 -2.005154 8 1 0 -3.262509 -1.906544 0.447980 9 1 0 -1.200403 -2.397845 -0.860560 10 6 0 0.720818 -0.660450 -1.467769 11 6 0 0.164021 2.017123 -0.527981 12 1 0 -2.165131 2.246810 0.730890 13 1 0 -3.743132 0.378884 1.230470 14 1 0 0.058574 2.971785 -0.026957 15 16 0 2.029992 -0.336203 0.389462 16 8 0 1.727487 1.067578 0.577173 17 8 0 1.776202 -1.467679 1.219409 18 1 0 0.994231 1.991824 -1.224950 19 1 0 0.948810 -1.680219 -1.751920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353244 0.000000 3 C 2.457829 1.461145 0.000000 4 C 2.850683 2.499063 1.461199 0.000000 5 C 2.429975 2.823632 2.505115 1.460899 0.000000 6 C 1.449335 2.437383 2.862118 2.457984 1.352626 7 H 4.605075 3.446487 2.163403 2.794478 4.232324 8 H 1.090153 2.136349 3.458230 3.939894 3.391871 9 H 2.134151 1.089879 2.183592 3.473211 3.913430 10 C 3.696225 2.460052 1.375003 2.478387 3.777645 11 C 4.211538 3.759670 2.462933 1.366315 2.454237 12 H 3.433673 3.913899 3.477284 2.182702 1.090396 13 H 2.181048 3.396732 3.948990 3.458335 2.137593 14 H 4.858857 4.632900 3.454859 2.149519 2.707711 15 S 4.647155 3.724704 2.790730 3.187149 4.298025 16 O 4.817478 4.144397 2.975631 2.659769 3.708442 17 O 4.454415 3.642637 3.257162 3.888213 4.692727 18 H 4.926031 4.218836 2.777718 2.170669 3.461676 19 H 4.040543 2.694184 2.146038 3.466339 4.645567 6 7 8 9 10 6 C 0.000000 7 H 4.933800 0.000000 8 H 2.180495 5.558516 0.000000 9 H 3.438481 3.705067 2.491171 0.000000 10 C 4.232519 1.083640 4.592356 2.660513 0.000000 11 C 3.688763 2.705812 5.299883 4.632947 2.891820 12 H 2.134223 4.937417 4.305185 5.003622 4.649190 13 H 1.087944 6.015747 2.463020 4.306750 5.318605 14 H 4.048371 3.734113 5.920579 5.577889 3.963286 15 S 4.899375 2.530227 5.520865 4.030927 2.295295 16 O 4.636516 2.799691 5.810520 4.759072 2.860289 17 O 4.937544 3.599987 5.116279 3.748554 2.997729 18 H 4.617354 2.102859 6.009642 4.921218 2.677363 19 H 4.869435 1.803036 4.756678 2.434877 1.082890 11 12 13 14 15 11 C 0.000000 12 H 2.657529 0.000000 13 H 4.587136 2.495759 0.000000 14 H 1.083293 2.458615 4.770454 0.000000 15 S 3.140333 4.938379 5.877721 3.873330 0.000000 16 O 2.137154 4.070220 5.552366 2.603123 1.448222 17 O 4.218571 5.437848 5.820048 4.920622 1.425994 18 H 1.084276 3.724499 5.574340 1.808581 3.016428 19 H 3.972940 5.593078 5.928648 5.040750 2.749700 16 17 18 19 16 O 0.000000 17 O 2.615792 0.000000 18 H 2.153961 4.307497 0.000000 19 H 3.685295 3.091690 3.709940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.469767 -1.234039 -0.234413 2 6 0 1.367652 -1.425994 0.527011 3 6 0 0.472267 -0.323841 0.871234 4 6 0 0.799765 1.001218 0.349634 5 6 0 1.998583 1.137742 -0.474030 6 6 0 2.797546 0.081150 -0.747648 7 1 0 -1.247887 0.199881 2.074188 8 1 0 3.139323 -2.056524 -0.486695 9 1 0 1.108870 -2.412175 0.912128 10 6 0 -0.705339 -0.569308 1.537286 11 6 0 -0.062460 2.050923 0.496270 12 1 0 2.224419 2.134178 -0.854920 13 1 0 3.694171 0.180271 -1.355811 14 1 0 0.067434 2.984774 -0.037185 15 16 0 -2.068962 -0.237037 -0.278893 16 8 0 -1.709561 1.144933 -0.520423 17 8 0 -1.899848 -1.402580 -1.082863 18 1 0 -0.865402 2.084856 1.224135 19 1 0 -0.968937 -1.568602 1.860670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615157 0.8126931 0.6835663 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119986563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.006957 -0.003072 0.003014 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.520217793922E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413684 0.000099918 0.000239034 2 6 0.000425469 -0.000041621 -0.000401698 3 6 0.000078196 -0.000670265 -0.000632822 4 6 0.000423490 0.000345285 0.000049296 5 6 0.000111675 0.000395171 -0.000125966 6 6 -0.000350975 -0.000297799 -0.000000893 7 1 -0.000247162 0.000203325 -0.000652745 8 1 -0.000014023 -0.000009054 -0.000043299 9 1 0.000010628 -0.000028864 0.000086546 10 6 -0.001542281 0.000078860 -0.000389907 11 6 -0.001028089 0.000121702 -0.000818037 12 1 0.000030599 -0.000009042 0.000107033 13 1 -0.000029877 0.000025128 -0.000032692 14 1 0.000392295 -0.000419155 0.000602430 15 16 0.001954938 -0.000889131 0.002334888 16 8 0.000897404 0.001185038 0.000411363 17 8 -0.000232760 0.000053053 0.000290057 18 1 -0.000401064 0.000175878 -0.000313935 19 1 -0.000064780 -0.000318426 -0.000708653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334888 RMS 0.000609029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993788 RMS 0.000398779 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05118 0.00663 0.00750 0.01050 0.01164 Eigenvalues --- 0.01376 0.01779 0.01886 0.02053 0.02219 Eigenvalues --- 0.02493 0.02745 0.02958 0.03027 0.03467 Eigenvalues --- 0.04622 0.04964 0.05594 0.06421 0.06476 Eigenvalues --- 0.06730 0.08789 0.09899 0.10927 0.10982 Eigenvalues --- 0.11069 0.11168 0.11710 0.13758 0.14923 Eigenvalues --- 0.15049 0.15493 0.16540 0.25676 0.25718 Eigenvalues --- 0.26137 0.26250 0.26668 0.27175 0.27601 Eigenvalues --- 0.28037 0.28330 0.30161 0.38330 0.41128 Eigenvalues --- 0.47448 0.47802 0.50979 0.54598 0.59010 Eigenvalues --- 0.68735 Eigenvectors required to have negative eigenvalues: R17 R14 R19 D29 D20 1 -0.80333 -0.35108 0.17858 0.16210 -0.15166 D32 D17 R9 A30 R7 1 0.14065 -0.11851 0.11506 0.10811 0.09780 RFO step: Lambda0=3.013482011D-05 Lambda=-1.73623588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00964782 RMS(Int)= 0.00006657 Iteration 2 RMS(Cart)= 0.00006511 RMS(Int)= 0.00003177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55726 0.00049 0.00000 0.00160 0.00160 2.55886 R2 2.73885 0.00001 0.00000 -0.00127 -0.00127 2.73758 R3 2.06009 0.00001 0.00000 -0.00006 -0.00006 2.06003 R4 2.76116 -0.00004 0.00000 -0.00071 -0.00071 2.76045 R5 2.05957 0.00000 0.00000 -0.00019 -0.00019 2.05938 R6 2.76127 0.00031 0.00000 -0.00027 -0.00026 2.76101 R7 2.59838 -0.00045 0.00000 -0.00400 -0.00398 2.59440 R8 2.76070 0.00017 0.00000 -0.00195 -0.00195 2.75875 R9 2.58196 -0.00024 0.00000 0.00259 0.00259 2.58455 R10 2.55609 0.00043 0.00000 0.00189 0.00189 2.55799 R11 2.06055 0.00002 0.00000 -0.00007 -0.00007 2.06048 R12 2.05592 0.00001 0.00000 -0.00017 -0.00017 2.05574 R13 2.04778 0.00032 0.00000 -0.00051 -0.00051 2.04727 R14 4.33748 0.00299 0.00000 0.04087 0.04085 4.37833 R15 2.04636 0.00047 0.00000 -0.00024 -0.00024 2.04612 R16 2.04713 -0.00013 0.00000 0.00006 0.00006 2.04719 R17 4.03864 0.00097 0.00000 -0.03711 -0.03711 4.00152 R18 2.04899 -0.00011 0.00000 -0.00015 -0.00015 2.04884 R19 2.73674 0.00113 0.00000 0.00775 0.00774 2.74448 R20 2.69474 0.00017 0.00000 -0.00162 -0.00162 2.69311 A1 2.10849 0.00000 0.00000 0.00020 0.00020 2.10869 A2 2.12163 -0.00002 0.00000 -0.00070 -0.00070 2.12093 A3 2.05306 0.00002 0.00000 0.00050 0.00050 2.05356 A4 2.12308 0.00000 0.00000 -0.00022 -0.00023 2.12285 A5 2.11829 -0.00004 0.00000 -0.00043 -0.00043 2.11787 A6 2.04181 0.00004 0.00000 0.00065 0.00065 2.04246 A7 2.05171 0.00005 0.00000 -0.00050 -0.00051 2.05119 A8 2.09934 0.00005 0.00000 0.00214 0.00215 2.10149 A9 2.12558 -0.00009 0.00000 -0.00153 -0.00152 2.12406 A10 2.06000 -0.00002 0.00000 0.00123 0.00122 2.06123 A11 2.11408 0.00006 0.00000 -0.00284 -0.00284 2.11124 A12 2.10199 -0.00002 0.00000 0.00165 0.00166 2.10364 A13 2.12441 0.00000 0.00000 -0.00053 -0.00053 2.12387 A14 2.04014 0.00002 0.00000 0.00098 0.00098 2.04112 A15 2.11862 -0.00002 0.00000 -0.00046 -0.00046 2.11816 A16 2.09858 -0.00003 0.00000 -0.00030 -0.00030 2.09828 A17 2.05671 0.00003 0.00000 0.00076 0.00076 2.05747 A18 2.12788 0.00000 0.00000 -0.00047 -0.00046 2.12742 A19 2.14371 -0.00005 0.00000 0.00270 0.00265 2.14636 A20 1.67064 0.00030 0.00000 -0.00407 -0.00404 1.66660 A21 2.11516 -0.00015 0.00000 0.00238 0.00237 2.11753 A22 1.56263 0.00010 0.00000 -0.00941 -0.00941 1.55323 A23 1.96621 -0.00007 0.00000 -0.00167 -0.00167 1.96454 A24 1.79801 0.00032 0.00000 0.00412 0.00412 1.80213 A25 2.13385 0.00005 0.00000 -0.00046 -0.00045 2.13340 A26 1.68063 0.00060 0.00000 0.00930 0.00933 1.68996 A27 2.16930 -0.00012 0.00000 -0.00235 -0.00249 2.16681 A28 1.79629 -0.00083 0.00000 -0.02269 -0.02272 1.77358 A29 1.97402 0.00007 0.00000 0.00183 0.00191 1.97593 A30 1.33038 0.00018 0.00000 0.02089 0.02096 1.35133 A31 1.69377 -0.00038 0.00000 -0.00521 -0.00526 1.68852 A32 1.83106 0.00030 0.00000 -0.00005 -0.00004 1.83102 A33 2.28697 -0.00007 0.00000 0.00152 0.00151 2.28848 A34 2.11350 -0.00025 0.00000 0.00257 0.00255 2.11605 D1 -0.00821 -0.00007 0.00000 -0.00509 -0.00509 -0.01330 D2 3.13435 -0.00004 0.00000 -0.00403 -0.00403 3.13032 D3 3.13672 -0.00006 0.00000 -0.00412 -0.00412 3.13260 D4 -0.00391 -0.00003 0.00000 -0.00306 -0.00306 -0.00697 D5 -0.00409 -0.00001 0.00000 -0.00287 -0.00287 -0.00696 D6 -3.14013 0.00001 0.00000 -0.00270 -0.00270 3.14036 D7 3.13430 -0.00002 0.00000 -0.00380 -0.00380 3.13049 D8 -0.00175 0.00000 0.00000 -0.00363 -0.00363 -0.00538 D9 0.01195 0.00007 0.00000 0.00981 0.00981 0.02176 D10 3.03293 0.00006 0.00000 0.01075 0.01076 3.04369 D11 -3.13056 0.00004 0.00000 0.00879 0.00879 -3.12177 D12 -0.10958 0.00003 0.00000 0.00973 0.00974 -0.09984 D13 -0.00402 0.00000 0.00000 -0.00683 -0.00684 -0.01086 D14 3.01016 0.00008 0.00000 -0.00632 -0.00632 3.00384 D15 -3.02307 0.00001 0.00000 -0.00806 -0.00808 -3.03114 D16 -0.00889 0.00008 0.00000 -0.00754 -0.00756 -0.01644 D17 2.80776 -0.00050 0.00000 0.00869 0.00869 2.81646 D18 -1.84974 -0.00019 0.00000 -0.00486 -0.00487 -1.85461 D19 0.05238 0.00035 0.00000 -0.00186 -0.00187 0.05051 D20 -0.45966 -0.00051 0.00000 0.00976 0.00977 -0.44989 D21 1.16602 -0.00019 0.00000 -0.00379 -0.00379 1.16223 D22 3.06814 0.00035 0.00000 -0.00080 -0.00079 3.06734 D23 -0.00785 -0.00008 0.00000 -0.00067 -0.00066 -0.00851 D24 3.13977 -0.00003 0.00000 0.00162 0.00162 3.14140 D25 -3.02295 -0.00016 0.00000 -0.00084 -0.00083 -3.02378 D26 0.12467 -0.00011 0.00000 0.00145 0.00145 0.12612 D27 -2.93485 0.00029 0.00000 0.01479 0.01478 -2.92007 D28 -1.02180 -0.00028 0.00000 -0.00669 -0.00672 -1.02851 D29 0.33256 0.00034 0.00000 0.02496 0.02494 0.35750 D30 0.07628 0.00037 0.00000 0.01528 0.01527 0.09155 D31 1.98934 -0.00021 0.00000 -0.00621 -0.00623 1.98311 D32 -2.93949 0.00041 0.00000 0.02545 0.02543 -2.91406 D33 0.01212 0.00009 0.00000 0.00568 0.00568 0.01780 D34 -3.13525 0.00007 0.00000 0.00551 0.00550 -3.12974 D35 -3.13577 0.00003 0.00000 0.00330 0.00330 -3.13247 D36 0.00005 0.00002 0.00000 0.00312 0.00312 0.00317 D37 -1.06794 -0.00010 0.00000 0.00364 0.00364 -1.06430 D38 1.30302 -0.00023 0.00000 0.00267 0.00266 1.30568 D39 1.07804 -0.00011 0.00000 0.00506 0.00509 1.08313 D40 -2.83418 -0.00025 0.00000 0.00409 0.00411 -2.83007 D41 3.05325 -0.00013 0.00000 0.00138 0.00138 3.05463 D42 -0.85898 -0.00026 0.00000 0.00041 0.00041 -0.85857 D43 0.76293 -0.00034 0.00000 0.00725 0.00734 0.77026 D44 2.94786 -0.00031 0.00000 0.00336 0.00343 2.95129 D45 -1.39813 -0.00007 0.00000 0.01239 0.01218 -1.38595 D46 0.17897 0.00011 0.00000 -0.00723 -0.00725 0.17172 D47 -1.86006 0.00012 0.00000 -0.00261 -0.00260 -1.86267 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.034262 0.001800 NO RMS Displacement 0.009656 0.001200 NO Predicted change in Energy=-7.231120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550349 -1.123663 0.196512 2 6 0 -1.428310 -1.392027 -0.512408 3 6 0 -0.470367 -0.344169 -0.856178 4 6 0 -0.751037 1.009131 -0.382352 5 6 0 -1.971388 1.228594 0.388231 6 6 0 -2.833945 0.220451 0.656465 7 1 0 1.313948 0.067222 -2.007121 8 1 0 -3.268172 -1.905564 0.444965 9 1 0 -1.201312 -2.401792 -0.853681 10 6 0 0.713542 -0.660821 -1.474998 11 6 0 0.170926 2.009459 -0.523399 12 1 0 -2.162187 2.245397 0.732604 13 1 0 -3.749608 0.382410 1.221047 14 1 0 0.076705 2.958728 -0.009978 15 16 0 2.038260 -0.325234 0.395986 16 8 0 1.721367 1.080155 0.579506 17 8 0 1.793621 -1.457351 1.226329 18 1 0 0.987647 1.988339 -1.236143 19 1 0 0.943629 -1.678985 -1.762703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354090 0.000000 3 C 2.458067 1.460767 0.000000 4 C 2.849810 2.498234 1.461064 0.000000 5 C 2.430035 2.823782 2.505035 1.459869 0.000000 6 C 1.448663 2.437654 2.862409 2.457572 1.353628 7 H 4.605106 3.447253 2.162797 2.791277 4.228466 8 H 1.090123 2.136674 3.458127 3.939019 3.392318 9 H 2.134577 1.089780 2.183598 3.472649 3.913447 10 C 3.696100 2.459425 1.372897 2.475400 3.774965 11 C 4.211896 3.758695 2.462024 1.367686 2.455673 12 H 3.433458 3.914011 3.477403 2.182389 1.090360 13 H 2.180860 3.397340 3.949203 3.457615 2.138149 14 H 4.859009 4.631045 3.453182 2.150523 2.710464 15 S 4.661825 3.739029 2.803833 3.188497 4.300200 16 O 4.821935 4.150232 2.982211 2.653864 3.700684 17 O 4.476824 3.661737 3.271338 3.891873 4.700214 18 H 4.924884 4.217525 2.776828 2.170445 3.460013 19 H 4.044106 2.696605 2.145438 3.464567 4.645197 6 7 8 9 10 6 C 0.000000 7 H 4.931854 0.000000 8 H 2.180189 5.558816 0.000000 9 H 3.438340 3.708502 2.490910 0.000000 10 C 4.231363 1.083369 4.592351 2.661519 0.000000 11 C 3.690783 2.698187 5.300239 4.631550 2.886237 12 H 2.134822 4.932955 4.305394 5.003593 4.646441 13 H 1.087853 6.013320 2.463516 4.306981 5.317584 14 H 4.051443 3.725608 5.920854 5.574974 3.956384 15 S 4.909582 2.540389 5.536972 4.045811 2.316911 16 O 4.636365 2.807608 5.816195 4.766553 2.875360 17 O 4.955212 3.606884 5.141320 3.766701 3.016323 18 H 4.616488 2.095607 6.008378 4.920475 2.673992 19 H 4.871375 1.801697 4.760715 2.439169 1.082762 11 12 13 14 15 11 C 0.000000 12 H 2.660193 0.000000 13 H 4.589224 2.495838 0.000000 14 H 1.083324 2.464326 4.774255 0.000000 15 S 3.127778 4.936112 5.889049 3.846675 0.000000 16 O 2.117516 4.057489 5.552477 2.565432 1.452315 17 O 4.208736 5.440820 5.840560 4.896735 1.425134 18 H 1.084197 3.723371 5.573005 1.809683 3.019976 19 H 3.967059 5.592264 5.931154 5.033089 2.773229 16 17 18 19 16 O 0.000000 17 O 2.619645 0.000000 18 H 2.158640 4.311166 0.000000 19 H 3.701847 3.115433 3.705195 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.480705 -1.224515 -0.243700 2 6 0 1.378672 -1.427593 0.516459 3 6 0 0.480098 -0.331869 0.871132 4 6 0 0.796990 0.996369 0.351449 5 6 0 1.992591 1.144925 -0.472983 6 6 0 2.800707 0.094760 -0.749406 7 1 0 -1.236594 0.182907 2.081779 8 1 0 3.154554 -2.042066 -0.500420 9 1 0 1.124171 -2.418207 0.892668 10 6 0 -0.689420 -0.582726 1.545034 11 6 0 -0.076000 2.038174 0.503420 12 1 0 2.211120 2.144034 -0.851017 13 1 0 3.698249 0.203848 -1.354338 14 1 0 0.036339 2.969847 -0.037835 15 16 0 -2.075076 -0.236482 -0.279288 16 8 0 -1.707887 1.149277 -0.511804 17 8 0 -1.912151 -1.397783 -1.089129 18 1 0 -0.862805 2.069134 1.248714 19 1 0 -0.949564 -1.582896 1.868080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6623633 0.8091523 0.6821143 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8711787859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002938 -0.001096 -0.001252 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528170797190E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334616 -0.000263886 -0.000219614 2 6 -0.000519984 -0.000080120 0.000006534 3 6 -0.000860581 0.000124994 0.000026634 4 6 0.000684414 0.000459206 -0.000026777 5 6 -0.000406080 -0.000220728 0.000229487 6 6 0.000127321 0.000499986 -0.000132363 7 1 -0.000300444 0.000185037 -0.000541792 8 1 0.000009670 -0.000005415 -0.000007325 9 1 -0.000022565 0.000004114 -0.000003316 10 6 0.000683831 -0.000475347 -0.000285579 11 6 -0.001286404 0.000013999 -0.000460826 12 1 0.000040789 -0.000031224 0.000088165 13 1 0.000009533 0.000009136 0.000007901 14 1 0.000197616 -0.000286296 0.000347660 15 16 0.000387820 0.002123521 0.001414613 16 8 0.001424175 -0.001918911 -0.000220919 17 8 -0.000318667 -0.000011201 0.000352348 18 1 -0.000133045 0.000094803 -0.000119863 19 1 -0.000052015 -0.000221667 -0.000454970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123521 RMS 0.000573590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001855338 RMS 0.000319323 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04718 0.00717 0.00823 0.01061 0.01175 Eigenvalues --- 0.01429 0.01709 0.01847 0.02005 0.02214 Eigenvalues --- 0.02490 0.02646 0.02861 0.03023 0.03459 Eigenvalues --- 0.04596 0.04824 0.05594 0.06428 0.06473 Eigenvalues --- 0.06731 0.08599 0.09910 0.10646 0.10948 Eigenvalues --- 0.11056 0.11145 0.11601 0.13660 0.14923 Eigenvalues --- 0.15050 0.15483 0.16531 0.25676 0.25721 Eigenvalues --- 0.26143 0.26250 0.26671 0.27172 0.27611 Eigenvalues --- 0.28038 0.28489 0.30293 0.38365 0.41130 Eigenvalues --- 0.47444 0.47794 0.50991 0.54592 0.59010 Eigenvalues --- 0.68743 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 -0.73079 -0.44026 -0.19385 0.17934 -0.15064 D40 R9 R7 D29 D38 1 -0.12594 0.11131 0.10582 0.10374 -0.09447 RFO step: Lambda0=2.840322566D-05 Lambda=-1.07913288D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01141751 RMS(Int)= 0.00009135 Iteration 2 RMS(Cart)= 0.00008951 RMS(Int)= 0.00002599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 -0.00033 0.00000 -0.00096 -0.00096 2.55790 R2 2.73758 0.00026 0.00000 0.00046 0.00047 2.73805 R3 2.06003 0.00000 0.00000 -0.00004 -0.00004 2.05999 R4 2.76045 0.00020 0.00000 0.00080 0.00079 2.76124 R5 2.05938 -0.00001 0.00000 -0.00012 -0.00012 2.05927 R6 2.76101 0.00012 0.00000 -0.00143 -0.00142 2.75959 R7 2.59440 0.00093 0.00000 0.00294 0.00295 2.59735 R8 2.75875 0.00022 0.00000 0.00024 0.00023 2.75899 R9 2.58455 -0.00059 0.00000 0.00102 0.00103 2.58559 R10 2.55799 -0.00036 0.00000 -0.00083 -0.00083 2.55716 R11 2.06048 -0.00001 0.00000 -0.00005 -0.00005 2.06043 R12 2.05574 0.00000 0.00000 -0.00010 -0.00010 2.05564 R13 2.04727 0.00022 0.00000 -0.00058 -0.00058 2.04669 R14 4.37833 0.00148 0.00000 0.01855 0.01855 4.39688 R15 2.04612 0.00032 0.00000 -0.00037 -0.00037 2.04575 R16 2.04719 -0.00010 0.00000 -0.00013 -0.00013 2.04706 R17 4.00152 0.00082 0.00000 -0.03191 -0.03192 3.96960 R18 2.04884 -0.00002 0.00000 0.00027 0.00027 2.04910 R19 2.74448 -0.00186 0.00000 -0.00664 -0.00666 2.73782 R20 2.69311 0.00027 0.00000 0.00011 0.00011 2.69323 A1 2.10869 0.00005 0.00000 -0.00006 -0.00006 2.10863 A2 2.12093 -0.00004 0.00000 0.00027 0.00027 2.12120 A3 2.05356 -0.00001 0.00000 -0.00022 -0.00022 2.05334 A4 2.12285 -0.00003 0.00000 0.00013 0.00012 2.12298 A5 2.11787 0.00000 0.00000 0.00019 0.00020 2.11807 A6 2.04246 0.00003 0.00000 -0.00033 -0.00032 2.04214 A7 2.05119 -0.00001 0.00000 -0.00030 -0.00030 2.05090 A8 2.10149 0.00009 0.00000 -0.00195 -0.00192 2.09957 A9 2.12406 -0.00009 0.00000 0.00206 0.00203 2.12609 A10 2.06123 -0.00006 0.00000 0.00027 0.00027 2.06150 A11 2.11124 0.00000 0.00000 0.00035 0.00033 2.11157 A12 2.10364 0.00006 0.00000 -0.00051 -0.00048 2.10316 A13 2.12387 0.00000 0.00000 0.00005 0.00004 2.12391 A14 2.04112 0.00002 0.00000 -0.00019 -0.00018 2.04094 A15 2.11816 -0.00001 0.00000 0.00012 0.00012 2.11828 A16 2.09828 0.00006 0.00000 -0.00022 -0.00022 2.09806 A17 2.05747 -0.00002 0.00000 -0.00009 -0.00009 2.05739 A18 2.12742 -0.00004 0.00000 0.00030 0.00030 2.12772 A19 2.14636 -0.00006 0.00000 -0.00029 -0.00032 2.14604 A20 1.66660 -0.00021 0.00000 -0.00236 -0.00237 1.66423 A21 2.11753 -0.00007 0.00000 -0.00122 -0.00119 2.11634 A22 1.55323 0.00017 0.00000 -0.00267 -0.00266 1.55057 A23 1.96454 -0.00003 0.00000 0.00130 0.00130 1.96583 A24 1.80213 0.00051 0.00000 0.00594 0.00593 1.80806 A25 2.13340 0.00003 0.00000 0.00045 0.00047 2.13387 A26 1.68996 0.00025 0.00000 0.00814 0.00817 1.69812 A27 2.16681 -0.00006 0.00000 -0.00310 -0.00321 2.16360 A28 1.77358 -0.00037 0.00000 -0.02031 -0.02032 1.75326 A29 1.97593 0.00004 0.00000 0.00180 0.00187 1.97780 A30 1.35133 0.00002 0.00000 0.01794 0.01798 1.36931 A31 1.68852 0.00012 0.00000 0.00024 0.00021 1.68873 A32 1.83102 0.00019 0.00000 -0.00132 -0.00131 1.82970 A33 2.28848 -0.00026 0.00000 0.00025 0.00023 2.28871 A34 2.11605 0.00014 0.00000 0.00371 0.00365 2.11970 D1 -0.01330 -0.00004 0.00000 -0.00408 -0.00408 -0.01738 D2 3.13032 -0.00004 0.00000 -0.00430 -0.00430 3.12602 D3 3.13260 0.00000 0.00000 -0.00202 -0.00202 3.13058 D4 -0.00697 -0.00001 0.00000 -0.00224 -0.00224 -0.00921 D5 -0.00696 0.00001 0.00000 -0.00060 -0.00059 -0.00755 D6 3.14036 0.00004 0.00000 0.00007 0.00007 3.14043 D7 3.13049 -0.00003 0.00000 -0.00257 -0.00257 3.12792 D8 -0.00538 0.00001 0.00000 -0.00191 -0.00191 -0.00728 D9 0.02176 -0.00001 0.00000 0.00276 0.00276 0.02452 D10 3.04369 -0.00010 0.00000 0.00116 0.00116 3.04484 D11 -3.12177 0.00000 0.00000 0.00297 0.00297 -3.11880 D12 -0.09984 -0.00009 0.00000 0.00136 0.00137 -0.09848 D13 -0.01086 0.00007 0.00000 0.00287 0.00288 -0.00799 D14 3.00384 0.00006 0.00000 0.00389 0.00390 3.00774 D15 -3.03114 0.00015 0.00000 0.00480 0.00480 -3.02635 D16 -0.01644 0.00014 0.00000 0.00582 0.00582 -0.01062 D17 2.81646 -0.00038 0.00000 -0.00847 -0.00847 2.80799 D18 -1.85461 -0.00031 0.00000 -0.01326 -0.01324 -1.86784 D19 0.05051 0.00014 0.00000 -0.00804 -0.00803 0.04248 D20 -0.44989 -0.00047 0.00000 -0.01033 -0.01032 -0.46021 D21 1.16223 -0.00040 0.00000 -0.01511 -0.01509 1.14714 D22 3.06734 0.00005 0.00000 -0.00989 -0.00988 3.05746 D23 -0.00851 -0.00010 0.00000 -0.00757 -0.00757 -0.01608 D24 3.14140 -0.00008 0.00000 -0.00469 -0.00469 3.13671 D25 -3.02378 -0.00008 0.00000 -0.00864 -0.00865 -3.03243 D26 0.12612 -0.00006 0.00000 -0.00576 -0.00577 0.12036 D27 -2.92007 0.00025 0.00000 0.01606 0.01605 -2.90401 D28 -1.02851 -0.00002 0.00000 -0.00301 -0.00301 -1.03152 D29 0.35750 0.00018 0.00000 0.02412 0.02410 0.38160 D30 0.09155 0.00022 0.00000 0.01716 0.01716 0.10872 D31 1.98311 -0.00004 0.00000 -0.00191 -0.00190 1.98121 D32 -2.91406 0.00015 0.00000 0.02522 0.02520 -2.88886 D33 0.01780 0.00007 0.00000 0.00651 0.00650 0.02431 D34 -3.12974 0.00003 0.00000 0.00581 0.00581 -3.12394 D35 -3.13247 0.00004 0.00000 0.00350 0.00349 -3.12897 D36 0.00317 0.00000 0.00000 0.00280 0.00280 0.00597 D37 -1.06430 -0.00008 0.00000 -0.00032 -0.00028 -1.06459 D38 1.30568 -0.00022 0.00000 -0.00051 -0.00050 1.30518 D39 1.08313 -0.00012 0.00000 -0.00099 -0.00096 1.08217 D40 -2.83007 -0.00027 0.00000 -0.00118 -0.00118 -2.83125 D41 3.05463 -0.00007 0.00000 0.00016 0.00019 3.05482 D42 -0.85857 -0.00022 0.00000 -0.00003 -0.00003 -0.85860 D43 0.77026 -0.00023 0.00000 -0.01085 -0.01081 0.75946 D44 2.95129 -0.00022 0.00000 -0.01354 -0.01350 2.93779 D45 -1.38595 -0.00012 0.00000 -0.00606 -0.00623 -1.39218 D46 0.17172 0.00041 0.00000 0.00906 0.00904 0.18077 D47 -1.86267 0.00016 0.00000 0.01058 0.01059 -1.85208 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.044918 0.001800 NO RMS Displacement 0.011417 0.001200 NO Predicted change in Energy=-4.002488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555596 -1.123595 0.189108 2 6 0 -1.433012 -1.393065 -0.517556 3 6 0 -0.471589 -0.346546 -0.857455 4 6 0 -0.748539 1.005038 -0.378886 5 6 0 -1.966660 1.224630 0.395415 6 6 0 -2.834695 0.219587 0.655274 7 1 0 1.312943 0.057141 -2.012609 8 1 0 -3.276788 -1.903781 0.433063 9 1 0 -1.207246 -2.402614 -0.860087 10 6 0 0.712997 -0.667638 -1.476155 11 6 0 0.174508 2.005123 -0.519872 12 1 0 -2.152099 2.239889 0.747109 13 1 0 -3.751282 0.382554 1.217962 14 1 0 0.091208 2.947479 0.007832 15 16 0 2.041894 -0.308870 0.399742 16 8 0 1.723049 1.094266 0.568694 17 8 0 1.797787 -1.433582 1.240347 18 1 0 0.975113 1.991921 -1.251067 19 1 0 0.940975 -1.687658 -1.758175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353582 0.000000 3 C 2.458085 1.461187 0.000000 4 C 2.849412 2.497725 1.460311 0.000000 5 C 2.429726 2.823230 2.504699 1.459994 0.000000 6 C 1.448911 2.437394 2.862363 2.457329 1.353190 7 H 4.605137 3.446527 2.163770 2.795938 4.232896 8 H 1.090102 2.136356 3.458259 3.938595 3.391874 9 H 2.134185 1.089718 2.183715 3.471895 3.912786 10 C 3.696579 2.459778 1.374457 2.477485 3.776773 11 C 4.212481 3.759229 2.462062 1.368233 2.455915 12 H 3.433249 3.913416 3.476836 2.182362 1.090333 13 H 2.180984 3.396943 3.949092 3.457438 2.137885 14 H 4.859226 4.630292 3.451965 2.151233 2.711688 15 S 4.673869 3.753916 2.810615 3.181058 4.291870 16 O 4.834231 4.162628 2.987687 2.648511 3.696075 17 O 4.489225 3.678305 3.276048 3.879762 4.685196 18 H 4.924069 4.218440 2.777824 2.169243 3.457408 19 H 4.041793 2.694761 2.145977 3.465185 4.644752 6 7 8 9 10 6 C 0.000000 7 H 4.934257 0.000000 8 H 2.180255 5.558072 0.000000 9 H 3.438146 3.705409 2.490799 0.000000 10 C 4.232762 1.083063 4.592553 2.660265 0.000000 11 C 3.691126 2.705352 5.300854 4.631752 2.889308 12 H 2.134478 4.938314 4.305061 5.002865 4.648160 13 H 1.087800 6.015718 2.463440 4.306689 5.318924 14 H 4.052343 3.732140 5.921059 5.573397 3.957008 15 S 4.911790 2.546521 5.552767 4.065444 2.326729 16 O 4.641723 2.811927 5.831385 4.780817 2.881999 17 O 4.953299 3.610962 5.159856 3.792238 3.023710 18 H 4.614103 2.106525 6.007616 4.922143 2.681907 19 H 4.870114 1.802061 4.757916 2.435688 1.082567 11 12 13 14 15 11 C 0.000000 12 H 2.659597 0.000000 13 H 4.589622 2.495753 0.000000 14 H 1.083257 2.465693 4.775771 0.000000 15 S 3.112456 4.920001 5.891387 3.816094 0.000000 16 O 2.100622 4.044880 5.558451 2.532166 1.448792 17 O 4.190238 5.416574 5.838752 4.860575 1.425195 18 H 1.084338 3.719362 5.570007 1.810858 3.026026 19 H 3.969572 5.591886 5.929625 5.032433 2.787415 16 17 18 19 16 O 0.000000 17 O 2.616624 0.000000 18 H 2.162573 4.314859 0.000000 19 H 3.710130 3.128868 3.714516 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.497000 -1.206143 -0.248460 2 6 0 1.397330 -1.425092 0.509808 3 6 0 0.486426 -0.340866 0.870055 4 6 0 0.787214 0.992006 0.354800 5 6 0 1.977744 1.156699 -0.474112 6 6 0 2.800186 0.118477 -0.751256 7 1 0 -1.232815 0.143086 2.091488 8 1 0 3.180926 -2.014425 -0.507782 9 1 0 1.153147 -2.420285 0.880552 10 6 0 -0.680619 -0.610838 1.544038 11 6 0 -0.095400 2.025058 0.515608 12 1 0 2.181455 2.158803 -0.852419 13 1 0 3.696788 0.240485 -1.355016 14 1 0 -0.003608 2.954692 -0.032845 15 16 0 -2.075841 -0.240147 -0.280685 16 8 0 -1.718290 1.148232 -0.489390 17 8 0 -1.905179 -1.386989 -1.109425 18 1 0 -0.864041 2.051727 1.279982 19 1 0 -0.929941 -1.617478 1.854627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651144 0.8072530 0.6822249 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8691001804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004826 -0.000537 -0.003062 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532014818731E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218977 0.000085799 0.000271942 2 6 0.000241443 0.000018934 -0.000291870 3 6 0.000181966 -0.000420774 -0.000431579 4 6 -0.000072033 -0.000114884 0.000064279 5 6 0.000316311 0.000171740 -0.000042773 6 6 -0.000220657 -0.000238466 -0.000071510 7 1 -0.000217078 0.000112000 -0.000292778 8 1 -0.000012692 -0.000001568 -0.000020210 9 1 -0.000059490 -0.000000011 -0.000095094 10 6 -0.000314488 0.000409754 0.000934589 11 6 -0.000457154 0.000175346 -0.000421271 12 1 0.000033694 -0.000008624 0.000067838 13 1 0.000019779 -0.000007711 0.000058084 14 1 -0.000047793 -0.000074238 0.000078308 15 16 0.000550493 -0.001711219 0.000499895 16 8 0.000364973 0.001593296 -0.000133982 17 8 -0.000206028 0.000059890 0.000126174 18 1 0.000102358 0.000045373 0.000090150 19 1 0.000015373 -0.000094637 -0.000390193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711219 RMS 0.000399313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476696 RMS 0.000204051 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04566 0.00739 0.00904 0.01163 0.01205 Eigenvalues --- 0.01396 0.01606 0.01846 0.01998 0.02203 Eigenvalues --- 0.02454 0.02503 0.02829 0.03022 0.03460 Eigenvalues --- 0.04559 0.04772 0.05598 0.06436 0.06474 Eigenvalues --- 0.06737 0.08470 0.09913 0.10404 0.10947 Eigenvalues --- 0.11054 0.11141 0.11597 0.13652 0.14928 Eigenvalues --- 0.15051 0.15482 0.16529 0.25676 0.25725 Eigenvalues --- 0.26150 0.26251 0.26675 0.27173 0.27622 Eigenvalues --- 0.28039 0.28699 0.30465 0.38430 0.41182 Eigenvalues --- 0.47444 0.47789 0.51043 0.54594 0.59012 Eigenvalues --- 0.68750 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 0.74287 0.41263 0.20266 -0.18611 0.16582 D29 D40 R9 R7 A22 1 -0.11311 0.11296 -0.11165 -0.10282 -0.09215 RFO step: Lambda0=1.472261770D-07 Lambda=-4.27387239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555502 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00029 0.00000 0.00035 0.00035 2.55825 R2 2.73805 -0.00007 0.00000 0.00005 0.00005 2.73810 R3 2.05999 0.00000 0.00000 0.00001 0.00001 2.06001 R4 2.76124 -0.00006 0.00000 0.00006 0.00006 2.76130 R5 2.05927 0.00002 0.00000 -0.00004 -0.00004 2.05923 R6 2.75959 0.00002 0.00000 0.00055 0.00055 2.76013 R7 2.59735 -0.00051 0.00000 -0.00303 -0.00303 2.59432 R8 2.75899 -0.00009 0.00000 -0.00010 -0.00010 2.75889 R9 2.58559 0.00012 0.00000 -0.00059 -0.00060 2.58499 R10 2.55716 0.00029 0.00000 0.00034 0.00034 2.55750 R11 2.06043 0.00001 0.00000 0.00003 0.00003 2.06046 R12 2.05564 0.00001 0.00000 -0.00002 -0.00002 2.05563 R13 2.04669 0.00010 0.00000 0.00003 0.00003 2.04673 R14 4.39688 0.00050 0.00000 0.00570 0.00570 4.40258 R15 2.04575 0.00019 0.00000 0.00002 0.00002 2.04577 R16 2.04706 -0.00002 0.00000 0.00019 0.00019 2.04725 R17 3.96960 0.00030 0.00000 0.00745 0.00745 3.97705 R18 2.04910 0.00001 0.00000 -0.00006 -0.00006 2.04904 R19 2.73782 0.00148 0.00000 0.00366 0.00366 2.74148 R20 2.69323 0.00006 0.00000 -0.00041 -0.00041 2.69282 A1 2.10863 -0.00004 0.00000 0.00007 0.00007 2.10870 A2 2.12120 0.00002 0.00000 -0.00007 -0.00007 2.12113 A3 2.05334 0.00002 0.00000 0.00000 0.00000 2.05334 A4 2.12298 -0.00002 0.00000 -0.00010 -0.00010 2.12288 A5 2.11807 0.00000 0.00000 0.00004 0.00004 2.11811 A6 2.04214 0.00002 0.00000 0.00006 0.00006 2.04220 A7 2.05090 0.00007 0.00000 0.00002 0.00002 2.05092 A8 2.09957 0.00000 0.00000 0.00132 0.00133 2.10090 A9 2.12609 -0.00006 0.00000 -0.00119 -0.00119 2.12490 A10 2.06150 0.00000 0.00000 0.00002 0.00001 2.06151 A11 2.11157 0.00005 0.00000 -0.00022 -0.00023 2.11134 A12 2.10316 -0.00004 0.00000 0.00035 0.00036 2.10353 A13 2.12391 0.00001 0.00000 -0.00006 -0.00006 2.12385 A14 2.04094 0.00000 0.00000 0.00009 0.00010 2.04104 A15 2.11828 -0.00001 0.00000 -0.00004 -0.00004 2.11824 A16 2.09806 -0.00001 0.00000 0.00001 0.00001 2.09808 A17 2.05739 0.00001 0.00000 0.00004 0.00004 2.05742 A18 2.12772 0.00000 0.00000 -0.00005 -0.00005 2.12767 A19 2.14604 -0.00001 0.00000 0.00074 0.00074 2.14678 A20 1.66423 0.00032 0.00000 0.00096 0.00094 1.66518 A21 2.11634 -0.00011 0.00000 0.00106 0.00106 2.11740 A22 1.55057 0.00010 0.00000 -0.00338 -0.00338 1.54719 A23 1.96583 -0.00003 0.00000 -0.00123 -0.00123 1.96460 A24 1.80806 0.00000 0.00000 0.00060 0.00061 1.80867 A25 2.13387 -0.00001 0.00000 -0.00046 -0.00045 2.13341 A26 1.69812 0.00018 0.00000 0.00194 0.00193 1.70005 A27 2.16360 0.00000 0.00000 0.00064 0.00064 2.16423 A28 1.75326 -0.00016 0.00000 -0.00644 -0.00643 1.74683 A29 1.97780 0.00001 0.00000 0.00023 0.00023 1.97803 A30 1.36931 -0.00006 0.00000 0.00133 0.00133 1.37064 A31 1.68873 -0.00027 0.00000 -0.00262 -0.00264 1.68609 A32 1.82970 0.00013 0.00000 0.00148 0.00148 1.83118 A33 2.28871 0.00004 0.00000 -0.00068 -0.00067 2.28805 A34 2.11970 -0.00024 0.00000 -0.00204 -0.00207 2.11763 D1 -0.01738 0.00004 0.00000 -0.00099 -0.00099 -0.01836 D2 3.12602 0.00002 0.00000 -0.00116 -0.00116 3.12486 D3 3.13058 0.00003 0.00000 -0.00074 -0.00074 3.12984 D4 -0.00921 0.00001 0.00000 -0.00091 -0.00091 -0.01012 D5 -0.00755 0.00003 0.00000 0.00094 0.00094 -0.00661 D6 3.14043 0.00003 0.00000 0.00130 0.00130 -3.14145 D7 3.12792 0.00004 0.00000 0.00070 0.00070 3.12862 D8 -0.00728 0.00004 0.00000 0.00106 0.00106 -0.00622 D9 0.02452 -0.00011 0.00000 -0.00252 -0.00252 0.02200 D10 3.04484 -0.00009 0.00000 -0.00117 -0.00118 3.04367 D11 -3.11880 -0.00010 0.00000 -0.00236 -0.00236 -3.12116 D12 -0.09848 -0.00007 0.00000 -0.00101 -0.00101 -0.09949 D13 -0.00799 0.00012 0.00000 0.00590 0.00590 -0.00209 D14 3.00774 0.00017 0.00000 0.00731 0.00731 3.01504 D15 -3.02635 0.00009 0.00000 0.00434 0.00434 -3.02200 D16 -0.01062 0.00014 0.00000 0.00575 0.00575 -0.00487 D17 2.80799 -0.00027 0.00000 0.00118 0.00118 2.80917 D18 -1.86784 0.00005 0.00000 -0.00216 -0.00216 -1.87000 D19 0.04248 0.00022 0.00000 -0.00045 -0.00045 0.04203 D20 -0.46021 -0.00024 0.00000 0.00268 0.00268 -0.45753 D21 1.14714 0.00008 0.00000 -0.00065 -0.00066 1.14648 D22 3.05746 0.00026 0.00000 0.00106 0.00105 3.05851 D23 -0.01608 -0.00006 0.00000 -0.00619 -0.00619 -0.02226 D24 3.13671 -0.00006 0.00000 -0.00566 -0.00566 3.13105 D25 -3.03243 -0.00012 0.00000 -0.00755 -0.00755 -3.03998 D26 0.12036 -0.00012 0.00000 -0.00702 -0.00702 0.11334 D27 -2.90401 -0.00007 0.00000 0.00475 0.00476 -2.89926 D28 -1.03152 -0.00014 0.00000 -0.00195 -0.00194 -1.03346 D29 0.38160 -0.00009 0.00000 0.00096 0.00096 0.38256 D30 0.10872 -0.00001 0.00000 0.00617 0.00617 0.11489 D31 1.98121 -0.00008 0.00000 -0.00053 -0.00052 1.98069 D32 -2.88886 -0.00003 0.00000 0.00238 0.00238 -2.88648 D33 0.02431 -0.00002 0.00000 0.00275 0.00275 0.02706 D34 -3.12394 -0.00002 0.00000 0.00237 0.00237 -3.12157 D35 -3.12897 -0.00002 0.00000 0.00220 0.00220 -3.12677 D36 0.00597 -0.00002 0.00000 0.00182 0.00182 0.00779 D37 -1.06459 -0.00017 0.00000 -0.00974 -0.00974 -1.07433 D38 1.30518 -0.00020 0.00000 -0.01116 -0.01116 1.29402 D39 1.08217 -0.00016 0.00000 -0.00930 -0.00930 1.07287 D40 -2.83125 -0.00019 0.00000 -0.01072 -0.01072 -2.84197 D41 3.05482 -0.00016 0.00000 -0.01138 -0.01138 3.04344 D42 -0.85860 -0.00019 0.00000 -0.01279 -0.01280 -0.87140 D43 0.75946 -0.00024 0.00000 -0.01131 -0.01131 0.74814 D44 2.93779 -0.00023 0.00000 -0.01301 -0.01301 2.92478 D45 -1.39218 -0.00021 0.00000 -0.01168 -0.01168 -1.40386 D46 0.18077 0.00009 0.00000 0.01189 0.01187 0.19264 D47 -1.85208 0.00015 0.00000 0.01285 0.01284 -1.83924 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.021323 0.001800 NO RMS Displacement 0.005561 0.001200 NO Predicted change in Energy=-2.133828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557319 -1.124100 0.186272 2 6 0 -1.434817 -1.393855 -0.520767 3 6 0 -0.471495 -0.348086 -0.857712 4 6 0 -0.748028 1.003676 -0.378524 5 6 0 -1.963720 1.222506 0.399702 6 6 0 -2.833702 0.218177 0.656730 7 1 0 1.314381 0.057899 -2.008083 8 1 0 -3.280266 -1.903532 0.427454 9 1 0 -1.210605 -2.402954 -0.865572 10 6 0 0.712473 -0.667645 -1.474833 11 6 0 0.173055 2.004436 -0.524414 12 1 0 -2.146150 2.236587 0.756386 13 1 0 -3.749609 0.381109 1.220518 14 1 0 0.093088 2.945320 0.006631 15 16 0 2.043023 -0.308788 0.403617 16 8 0 1.731567 1.099206 0.562232 17 8 0 1.789362 -1.425519 1.251630 18 1 0 0.969938 1.992634 -1.259638 19 1 0 0.941793 -1.686793 -1.758947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353766 0.000000 3 C 2.458204 1.461217 0.000000 4 C 2.849554 2.498013 1.460600 0.000000 5 C 2.429912 2.823535 2.504913 1.459941 0.000000 6 C 1.448939 2.437627 2.862553 2.457396 1.353370 7 H 4.604604 3.446417 2.162760 2.793472 4.230802 8 H 1.090108 2.136486 3.458361 3.938742 3.392076 9 H 2.134358 1.089698 2.183765 3.472222 3.913064 10 C 3.695831 2.459366 1.372857 2.475534 3.774727 11 C 4.212808 3.759475 2.461888 1.367918 2.455852 12 H 3.433411 3.913723 3.477113 2.182392 1.090350 13 H 2.181025 3.397180 3.949278 3.457457 2.138010 14 H 4.859744 4.630452 3.451429 2.150768 2.711651 15 S 4.677085 3.758620 2.813413 3.181866 4.289391 16 O 4.845512 4.173037 2.994057 2.653779 3.700915 17 O 4.485474 3.679365 3.274395 3.872563 4.671558 18 H 4.924047 4.218660 2.778173 2.169288 3.457291 19 H 4.042807 2.695771 2.145168 3.464057 4.643899 6 7 8 9 10 6 C 0.000000 7 H 4.932900 0.000000 8 H 2.180283 5.557862 0.000000 9 H 3.438339 3.706303 2.490951 0.000000 10 C 4.231264 1.083080 4.592176 2.660963 0.000000 11 C 3.691396 2.700538 5.301291 4.632061 2.886916 12 H 2.134629 4.936015 4.305230 5.003133 4.645925 13 H 1.087791 6.014343 2.463497 4.306892 5.317421 14 H 4.052905 3.726637 5.921822 5.573543 3.953718 15 S 4.911639 2.545914 5.557084 4.072157 2.329745 16 O 4.650465 2.804440 5.844064 4.791673 2.882698 17 O 4.942505 3.612737 5.158381 3.799700 3.027815 18 H 4.613984 2.102857 6.007548 4.922525 2.681358 19 H 4.870192 1.801344 4.759528 2.437996 1.082576 11 12 13 14 15 11 C 0.000000 12 H 2.659521 0.000000 13 H 4.589909 2.495856 0.000000 14 H 1.083358 2.465486 4.776507 0.000000 15 S 3.115931 4.914524 5.890489 3.814323 0.000000 16 O 2.104567 4.045741 5.567072 2.530107 1.450728 17 O 4.187049 5.398568 5.826239 4.850938 1.424977 18 H 1.084305 3.719391 5.569768 1.811053 3.035535 19 H 3.967392 5.590635 5.929813 5.029317 2.790750 16 17 18 19 16 O 0.000000 17 O 2.617795 0.000000 18 H 2.167373 4.319919 0.000000 19 H 3.711254 3.138505 3.713258 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.502456 -1.199853 -0.245599 2 6 0 1.404232 -1.421515 0.514304 3 6 0 0.488285 -0.340388 0.871181 4 6 0 0.784086 0.992942 0.353411 5 6 0 1.970742 1.159499 -0.480576 6 6 0 2.798202 0.124167 -0.754451 7 1 0 -1.232817 0.142048 2.088800 8 1 0 3.190520 -2.005603 -0.501860 9 1 0 1.165099 -2.416549 0.888689 10 6 0 -0.676728 -0.611620 1.544913 11 6 0 -0.099352 2.024188 0.518541 12 1 0 2.167782 2.160575 -0.865133 13 1 0 3.693156 0.248141 -1.360237 14 1 0 -0.014420 2.951990 -0.034303 15 16 0 -2.076475 -0.247368 -0.281489 16 8 0 -1.730152 1.147119 -0.481681 17 8 0 -1.893583 -1.387163 -1.116941 18 1 0 -0.863452 2.050806 1.287411 19 1 0 -0.923907 -1.617682 1.859097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635991 0.8066007 0.6823842 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8207489025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000091 -0.000147 -0.001462 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535139830902E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009479 0.000007133 0.000089451 2 6 -0.000018252 0.000004338 -0.000060166 3 6 -0.000860008 -0.000034613 0.000029526 4 6 -0.000007355 -0.000029757 0.000128670 5 6 0.000083822 -0.000006118 0.000048844 6 6 -0.000029329 -0.000034539 -0.000088510 7 1 -0.000161893 0.000173785 -0.000307075 8 1 0.000000880 0.000003999 -0.000015580 9 1 -0.000070848 0.000017243 -0.000103511 10 6 0.000777255 -0.000164143 0.000156881 11 6 -0.000413745 0.000354774 -0.000157526 12 1 0.000009444 -0.000010422 0.000022200 13 1 0.000038828 -0.000013315 0.000077554 14 1 -0.000119917 0.000005511 -0.000103254 15 16 0.000214889 0.000240783 0.000517104 16 8 0.000585401 -0.000340224 -0.000310719 17 8 -0.000220106 0.000035155 0.000206329 18 1 0.000168699 -0.000070472 0.000213592 19 1 0.000012757 -0.000139116 -0.000343810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860008 RMS 0.000237095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767724 RMS 0.000134766 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04088 0.00127 0.00821 0.01170 0.01203 Eigenvalues --- 0.01219 0.01543 0.01877 0.01994 0.02220 Eigenvalues --- 0.02434 0.02498 0.02825 0.03023 0.03462 Eigenvalues --- 0.04524 0.04754 0.05595 0.06435 0.06473 Eigenvalues --- 0.06741 0.08370 0.09913 0.10264 0.10947 Eigenvalues --- 0.11055 0.11140 0.11615 0.13650 0.14931 Eigenvalues --- 0.15052 0.15481 0.16531 0.25676 0.25726 Eigenvalues --- 0.26155 0.26252 0.26671 0.27175 0.27624 Eigenvalues --- 0.28039 0.28803 0.30504 0.38511 0.41212 Eigenvalues --- 0.47447 0.47785 0.51107 0.54610 0.59013 Eigenvalues --- 0.68752 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 0.77931 0.35978 0.19432 -0.18725 0.16081 R9 D29 D30 R7 D40 1 -0.11221 -0.11142 0.10188 -0.10093 0.08729 RFO step: Lambda0=7.594672381D-07 Lambda=-2.32440590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05176811 RMS(Int)= 0.00188058 Iteration 2 RMS(Cart)= 0.00200183 RMS(Int)= 0.00045814 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00045814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55825 0.00001 0.00000 -0.00072 -0.00064 2.55760 R2 2.73810 -0.00002 0.00000 0.00066 0.00079 2.73889 R3 2.06001 -0.00001 0.00000 -0.00016 -0.00016 2.05984 R4 2.76130 0.00000 0.00000 -0.00004 -0.00009 2.76121 R5 2.05923 0.00000 0.00000 -0.00047 -0.00047 2.05876 R6 2.76013 0.00009 0.00000 0.00451 0.00452 2.76465 R7 2.59432 0.00077 0.00000 0.00530 0.00542 2.59974 R8 2.75889 -0.00004 0.00000 0.00034 0.00026 2.75915 R9 2.58499 0.00012 0.00000 -0.00069 -0.00066 2.58433 R10 2.55750 0.00003 0.00000 -0.00057 -0.00051 2.55699 R11 2.06046 0.00000 0.00000 0.00005 0.00005 2.06052 R12 2.05563 0.00001 0.00000 0.00009 0.00009 2.05572 R13 2.04673 0.00018 0.00000 0.00083 0.00083 2.04756 R14 4.40258 0.00048 0.00000 0.03362 0.03358 4.43616 R15 2.04577 0.00022 0.00000 -0.00400 -0.00400 2.04177 R16 2.04725 -0.00004 0.00000 -0.00055 -0.00055 2.04670 R17 3.97705 0.00032 0.00000 0.01554 0.01548 3.99253 R18 2.04904 -0.00002 0.00000 0.00048 0.00048 2.04952 R19 2.74148 -0.00027 0.00000 -0.01027 -0.01039 2.73109 R20 2.69282 0.00013 0.00000 -0.00024 -0.00024 2.69258 A1 2.10870 0.00000 0.00000 0.00010 0.00010 2.10880 A2 2.12113 0.00000 0.00000 0.00030 0.00030 2.12143 A3 2.05334 0.00001 0.00000 -0.00041 -0.00042 2.05292 A4 2.12288 -0.00002 0.00000 -0.00073 -0.00091 2.12197 A5 2.11811 0.00000 0.00000 0.00099 0.00108 2.11918 A6 2.04220 0.00002 0.00000 -0.00026 -0.00017 2.04203 A7 2.05092 0.00003 0.00000 0.00158 0.00143 2.05235 A8 2.10090 0.00006 0.00000 0.00205 0.00259 2.10349 A9 2.12490 -0.00009 0.00000 -0.00380 -0.00422 2.12067 A10 2.06151 -0.00003 0.00000 -0.00247 -0.00261 2.05890 A11 2.11134 0.00003 0.00000 0.00361 0.00318 2.11452 A12 2.10353 0.00001 0.00000 -0.00024 0.00027 2.10380 A13 2.12385 0.00000 0.00000 0.00041 0.00018 2.12402 A14 2.04104 0.00000 0.00000 -0.00012 -0.00001 2.04103 A15 2.11824 -0.00001 0.00000 -0.00027 -0.00016 2.11808 A16 2.09808 0.00003 0.00000 0.00101 0.00099 2.09906 A17 2.05742 -0.00001 0.00000 -0.00069 -0.00068 2.05674 A18 2.12767 -0.00002 0.00000 -0.00035 -0.00034 2.12733 A19 2.14678 -0.00003 0.00000 -0.00797 -0.00848 2.13830 A20 1.66518 -0.00006 0.00000 -0.01486 -0.01563 1.64955 A21 2.11740 -0.00004 0.00000 0.00947 0.00971 2.12711 A22 1.54719 0.00014 0.00000 -0.02475 -0.02502 1.52217 A23 1.96460 -0.00003 0.00000 0.00593 0.00598 1.97058 A24 1.80867 0.00022 0.00000 0.01771 0.01836 1.82703 A25 2.13341 0.00001 0.00000 0.00114 0.00137 2.13478 A26 1.70005 0.00005 0.00000 0.00679 0.00551 1.70556 A27 2.16423 0.00000 0.00000 -0.00132 -0.00148 2.16275 A28 1.74683 0.00007 0.00000 -0.00262 -0.00184 1.74499 A29 1.97803 0.00000 0.00000 0.00081 0.00078 1.97881 A30 1.37064 -0.00017 0.00000 -0.01023 -0.00999 1.36065 A31 1.68609 -0.00003 0.00000 -0.01350 -0.01576 1.67033 A32 1.83118 0.00014 0.00000 0.00997 0.01052 1.84170 A33 2.28805 -0.00011 0.00000 -0.00916 -0.00871 2.27934 A34 2.11763 0.00011 0.00000 -0.00135 -0.00413 2.11350 D1 -0.01836 0.00003 0.00000 -0.00306 -0.00314 -0.02150 D2 3.12486 0.00003 0.00000 -0.00270 -0.00276 3.12210 D3 3.12984 0.00003 0.00000 -0.00114 -0.00117 3.12867 D4 -0.01012 0.00002 0.00000 -0.00079 -0.00079 -0.01091 D5 -0.00661 0.00003 0.00000 0.01212 0.01211 0.00550 D6 -3.14145 0.00004 0.00000 0.01561 0.01568 -3.12577 D7 3.12862 0.00003 0.00000 0.01028 0.01023 3.13885 D8 -0.00622 0.00004 0.00000 0.01377 0.01379 0.00757 D9 0.02200 -0.00007 0.00000 -0.02413 -0.02405 -0.00205 D10 3.04367 -0.00011 0.00000 -0.02604 -0.02615 3.01751 D11 -3.12116 -0.00007 0.00000 -0.02447 -0.02441 3.13762 D12 -0.09949 -0.00011 0.00000 -0.02638 -0.02652 -0.12600 D13 -0.00209 0.00007 0.00000 0.04161 0.04158 0.03949 D14 3.01504 0.00007 0.00000 0.04972 0.04948 3.06452 D15 -3.02200 0.00009 0.00000 0.04311 0.04320 -2.97880 D16 -0.00487 0.00010 0.00000 0.05122 0.05110 0.04623 D17 2.80917 -0.00020 0.00000 0.02333 0.02331 2.83248 D18 -1.87000 -0.00008 0.00000 -0.01696 -0.01742 -1.88742 D19 0.04203 0.00013 0.00000 -0.00258 -0.00275 0.03928 D20 -0.45753 -0.00023 0.00000 0.02174 0.02154 -0.43599 D21 1.14648 -0.00010 0.00000 -0.01855 -0.01919 1.12729 D22 3.05851 0.00011 0.00000 -0.00417 -0.00452 3.05400 D23 -0.02226 -0.00001 0.00000 -0.03444 -0.03447 -0.05673 D24 3.13105 -0.00004 0.00000 -0.03564 -0.03568 3.09537 D25 -3.03998 -0.00002 0.00000 -0.04280 -0.04254 -3.08251 D26 0.11334 -0.00004 0.00000 -0.04399 -0.04375 0.06959 D27 -2.89926 -0.00011 0.00000 -0.01458 -0.01414 -2.91340 D28 -1.03346 0.00001 0.00000 -0.01267 -0.01209 -1.04554 D29 0.38256 -0.00016 0.00000 -0.02055 -0.02053 0.36203 D30 0.11489 -0.00011 0.00000 -0.00643 -0.00624 0.10865 D31 1.98069 0.00002 0.00000 -0.00452 -0.00418 1.97651 D32 -2.88648 -0.00016 0.00000 -0.01240 -0.01263 -2.89911 D33 0.02706 -0.00003 0.00000 0.00737 0.00748 0.03454 D34 -3.12157 -0.00005 0.00000 0.00374 0.00377 -3.11780 D35 -3.12677 -0.00001 0.00000 0.00862 0.00875 -3.11803 D36 0.00779 -0.00002 0.00000 0.00498 0.00504 0.01283 D37 -1.07433 -0.00010 0.00000 -0.08354 -0.08327 -1.15760 D38 1.29402 -0.00018 0.00000 -0.09621 -0.09635 1.19767 D39 1.07287 -0.00012 0.00000 -0.09446 -0.09399 0.97888 D40 -2.84197 -0.00020 0.00000 -0.10713 -0.10706 -2.94903 D41 3.04344 -0.00010 0.00000 -0.09326 -0.09304 2.95040 D42 -0.87140 -0.00017 0.00000 -0.10593 -0.10611 -0.97751 D43 0.74814 -0.00014 0.00000 -0.11009 -0.11021 0.63794 D44 2.92478 -0.00010 0.00000 -0.10754 -0.10759 2.81718 D45 -1.40386 -0.00012 0.00000 -0.10745 -0.10758 -1.51144 D46 0.19264 0.00023 0.00000 0.11820 0.11747 0.31011 D47 -1.83924 0.00012 0.00000 0.12290 0.12321 -1.71603 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.244035 0.001800 NO RMS Displacement 0.052038 0.001200 NO Predicted change in Energy=-1.332931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560383 -1.130050 0.167616 2 6 0 -1.447832 -1.397489 -0.555205 3 6 0 -0.471540 -0.357000 -0.870257 4 6 0 -0.738693 0.994389 -0.377597 5 6 0 -1.932920 1.202900 0.436148 6 6 0 -2.810450 0.202313 0.680367 7 1 0 1.337054 0.060464 -1.976530 8 1 0 -3.294303 -1.904030 0.392253 9 1 0 -1.241273 -2.399364 -0.930016 10 6 0 0.719816 -0.677950 -1.478759 11 6 0 0.167795 2.003297 -0.552605 12 1 0 -2.092344 2.206509 0.831468 13 1 0 -3.712298 0.359581 1.268013 14 1 0 0.092759 2.946818 -0.026136 15 16 0 2.015906 -0.299403 0.441575 16 8 0 1.776651 1.124770 0.497880 17 8 0 1.660224 -1.336053 1.352096 18 1 0 0.949217 1.991055 -1.304599 19 1 0 0.955580 -1.690478 -1.773030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353426 0.000000 3 C 2.457244 1.461171 0.000000 4 C 2.851150 2.501101 1.462989 0.000000 5 C 2.430736 2.824909 2.505117 1.460080 0.000000 6 C 1.449358 2.437772 2.861426 2.457407 1.353099 7 H 4.604857 3.449839 2.160817 2.781642 4.221244 8 H 1.090021 2.136285 3.457633 3.940133 3.392389 9 H 2.134479 1.089451 2.183417 3.474955 3.914215 10 C 3.697925 2.463613 1.375723 2.477201 3.773788 11 C 4.216579 3.765050 2.465898 1.367568 2.455864 12 H 3.434005 3.914979 3.477708 2.182531 1.090378 13 H 2.181005 3.396943 3.948189 3.457360 2.137610 14 H 4.868014 4.639649 3.456326 2.151004 2.712625 15 S 4.659126 3.767870 2.812758 3.151628 4.224946 16 O 4.899301 4.227064 3.020232 2.666536 3.710906 17 O 4.388502 3.647134 3.231380 3.765316 4.493988 18 H 4.921992 4.217780 2.778591 2.168344 3.458048 19 H 4.054896 2.710227 2.151705 3.467896 4.647099 6 7 8 9 10 6 C 0.000000 7 H 4.927577 0.000000 8 H 2.180322 5.560561 0.000000 9 H 3.438658 3.713989 2.491723 0.000000 10 C 4.230776 1.083520 4.595336 2.666506 0.000000 11 C 3.692384 2.677560 5.305288 4.638031 2.889909 12 H 2.134317 4.924544 4.305130 5.004119 4.643867 13 H 1.087838 6.009367 2.462846 4.306863 5.316471 14 H 4.057102 3.699101 5.931102 5.583754 3.955030 15 S 4.858236 2.537238 5.547575 4.110999 2.347516 16 O 4.682490 2.729231 5.907568 4.854510 2.876422 17 O 4.775428 3.624148 5.078507 3.841529 3.054702 18 H 4.612459 2.080647 6.004869 4.920806 2.684501 19 H 4.876965 1.803533 4.774470 2.457510 1.080459 11 12 13 14 15 11 C 0.000000 12 H 2.658041 0.000000 13 H 4.590379 2.495189 0.000000 14 H 1.083067 2.461345 4.779862 0.000000 15 S 3.115500 4.827974 5.824911 3.802000 0.000000 16 O 2.112758 4.031198 5.595281 2.535733 1.445228 17 O 4.123893 5.186768 5.634380 4.764395 1.424851 18 H 1.084557 3.722942 5.568641 1.811483 3.071343 19 H 3.969132 5.591042 5.936309 5.029972 2.822030 16 17 18 19 16 O 0.000000 17 O 2.607469 0.000000 18 H 2.164261 4.316620 0.000000 19 H 3.709018 3.223127 3.711220 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.534129 -1.133714 -0.218918 2 6 0 1.456519 -1.381638 0.561501 3 6 0 0.494026 -0.333288 0.892545 4 6 0 0.735911 1.004151 0.351172 5 6 0 1.891019 1.190703 -0.522189 6 6 0 2.758052 0.184147 -0.779043 7 1 0 -1.262374 0.113685 2.069152 8 1 0 3.258224 -1.913270 -0.455820 9 1 0 1.269143 -2.372911 0.972805 10 6 0 -0.667482 -0.637882 1.563914 11 6 0 -0.163253 2.017109 0.540022 12 1 0 2.030363 2.183126 -0.951847 13 1 0 3.631597 0.325571 -1.411744 14 1 0 -0.114149 2.945824 -0.015055 15 16 0 -2.051320 -0.312844 -0.304287 16 8 0 -1.817318 1.109342 -0.410647 17 8 0 -1.736221 -1.373997 -1.201433 18 1 0 -0.909172 2.025227 1.327298 19 1 0 -0.887726 -1.642031 1.896432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6482857 0.8134115 0.6957185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1901761815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.002811 0.002033 -0.015477 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.529480047754E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085943 -0.000009989 0.000053598 2 6 0.000199508 0.000192838 -0.000338350 3 6 0.003424899 -0.000777394 -0.001677146 4 6 0.000853907 0.000147840 -0.000463413 5 6 -0.000135117 0.000073739 -0.000046671 6 6 0.000010191 -0.000038065 0.000174778 7 1 -0.000041430 -0.000384567 -0.000964998 8 1 -0.000003246 -0.000028687 0.000035455 9 1 -0.000030489 -0.000014910 -0.000060386 10 6 -0.003815590 0.002276793 0.002711029 11 6 -0.001548271 -0.000234663 -0.000658409 12 1 -0.000124275 0.000083341 -0.000222718 13 1 0.000038189 -0.000025719 0.000079329 14 1 -0.000062618 -0.000011379 -0.000063783 15 16 0.001342346 -0.003514466 0.000300395 16 8 -0.000088656 0.002950961 0.001079224 17 8 0.000275865 -0.000287649 0.000126736 18 1 0.000136372 -0.000032787 0.000134435 19 1 -0.000345642 -0.000365237 -0.000199106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815590 RMS 0.001125122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004218092 RMS 0.000622875 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04064 0.00298 0.00820 0.01146 0.01171 Eigenvalues --- 0.01292 0.01461 0.01870 0.01993 0.02203 Eigenvalues --- 0.02379 0.02495 0.02822 0.03023 0.03457 Eigenvalues --- 0.04516 0.04735 0.05592 0.06435 0.06462 Eigenvalues --- 0.06742 0.08350 0.09914 0.10256 0.10947 Eigenvalues --- 0.11055 0.11139 0.11624 0.13705 0.14944 Eigenvalues --- 0.15053 0.15491 0.16544 0.25675 0.25728 Eigenvalues --- 0.26160 0.26253 0.26672 0.27175 0.27631 Eigenvalues --- 0.28039 0.28882 0.30506 0.38564 0.41246 Eigenvalues --- 0.47460 0.47787 0.51168 0.54636 0.59017 Eigenvalues --- 0.68755 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 -0.77521 -0.37972 -0.19792 0.18103 -0.16184 R9 D29 D30 R7 A22 1 0.11422 0.11194 -0.10224 0.10222 0.09175 RFO step: Lambda0=2.668774397D-05 Lambda=-2.54647291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02341523 RMS(Int)= 0.00038381 Iteration 2 RMS(Cart)= 0.00041035 RMS(Int)= 0.00010907 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55760 0.00013 0.00000 0.00082 0.00084 2.55844 R2 2.73889 -0.00001 0.00000 -0.00100 -0.00097 2.73792 R3 2.05984 0.00003 0.00000 0.00014 0.00014 2.05999 R4 2.76121 -0.00019 0.00000 -0.00053 -0.00053 2.76068 R5 2.05876 0.00003 0.00000 0.00025 0.00025 2.05901 R6 2.76465 -0.00042 0.00000 -0.00351 -0.00349 2.76116 R7 2.59974 -0.00422 0.00000 -0.00554 -0.00550 2.59424 R8 2.75915 0.00016 0.00000 -0.00038 -0.00039 2.75876 R9 2.58433 -0.00095 0.00000 0.00058 0.00058 2.58491 R10 2.55699 0.00004 0.00000 0.00067 0.00067 2.55766 R11 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 R12 2.05572 0.00001 0.00000 -0.00003 -0.00003 2.05569 R13 2.04756 0.00016 0.00000 0.00026 0.00026 2.04782 R14 4.43616 0.00091 0.00000 -0.02499 -0.02502 4.41115 R15 2.04177 0.00032 0.00000 0.00401 0.00401 2.04578 R16 2.04670 -0.00004 0.00000 0.00038 0.00038 2.04708 R17 3.99253 0.00113 0.00000 -0.00924 -0.00925 3.98329 R18 2.04952 0.00001 0.00000 -0.00001 -0.00001 2.04951 R19 2.73109 0.00340 0.00000 0.01306 0.01303 2.74411 R20 2.69258 0.00022 0.00000 0.00099 0.00099 2.69357 A1 2.10880 -0.00005 0.00000 -0.00015 -0.00015 2.10865 A2 2.12143 0.00003 0.00000 -0.00028 -0.00028 2.12115 A3 2.05292 0.00003 0.00000 0.00044 0.00044 2.05336 A4 2.12197 0.00007 0.00000 0.00055 0.00053 2.12250 A5 2.11918 -0.00004 0.00000 -0.00091 -0.00090 2.11829 A6 2.04203 -0.00003 0.00000 0.00036 0.00037 2.04240 A7 2.05235 0.00003 0.00000 -0.00053 -0.00056 2.05179 A8 2.10349 -0.00036 0.00000 -0.00092 -0.00082 2.10267 A9 2.12067 0.00036 0.00000 0.00165 0.00157 2.12225 A10 2.05890 0.00004 0.00000 0.00158 0.00156 2.06046 A11 2.11452 0.00014 0.00000 -0.00137 -0.00147 2.11305 A12 2.10380 -0.00017 0.00000 -0.00066 -0.00056 2.10324 A13 2.12402 0.00001 0.00000 -0.00004 -0.00009 2.12394 A14 2.04103 -0.00002 0.00000 0.00009 0.00012 2.04115 A15 2.11808 0.00001 0.00000 -0.00006 -0.00004 2.11805 A16 2.09906 -0.00010 0.00000 -0.00064 -0.00065 2.09841 A17 2.05674 0.00005 0.00000 0.00057 0.00057 2.05732 A18 2.12733 0.00006 0.00000 0.00009 0.00010 2.12743 A19 2.13830 0.00018 0.00000 0.00760 0.00730 2.14560 A20 1.64955 0.00093 0.00000 0.01320 0.01305 1.66260 A21 2.12711 -0.00035 0.00000 -0.00736 -0.00734 2.11977 A22 1.52217 0.00046 0.00000 0.02026 0.02009 1.54226 A23 1.97058 -0.00012 0.00000 -0.00777 -0.00778 1.96280 A24 1.82703 -0.00052 0.00000 -0.00937 -0.00921 1.81782 A25 2.13478 0.00001 0.00000 -0.00181 -0.00175 2.13303 A26 1.70556 0.00014 0.00000 -0.00018 -0.00049 1.70507 A27 2.16275 0.00000 0.00000 0.00187 0.00183 2.16458 A28 1.74499 -0.00006 0.00000 0.00236 0.00253 1.74751 A29 1.97881 -0.00001 0.00000 -0.00045 -0.00046 1.97835 A30 1.36065 -0.00011 0.00000 0.00141 0.00150 1.36215 A31 1.67033 -0.00085 0.00000 0.00698 0.00647 1.67680 A32 1.84170 0.00018 0.00000 -0.00449 -0.00434 1.83736 A33 2.27934 0.00017 0.00000 0.00012 0.00023 2.27957 A34 2.11350 -0.00051 0.00000 0.00262 0.00200 2.11550 D1 -0.02150 0.00015 0.00000 0.00550 0.00548 -0.01602 D2 3.12210 0.00010 0.00000 0.00491 0.00490 3.12700 D3 3.12867 0.00010 0.00000 0.00359 0.00358 3.13226 D4 -0.01091 0.00004 0.00000 0.00300 0.00300 -0.00791 D5 0.00550 0.00003 0.00000 -0.00307 -0.00308 0.00243 D6 -3.12577 -0.00005 0.00000 -0.00510 -0.00508 -3.13086 D7 3.13885 0.00008 0.00000 -0.00124 -0.00125 3.13759 D8 0.00757 0.00000 0.00000 -0.00327 -0.00326 0.00431 D9 -0.00205 -0.00017 0.00000 0.00339 0.00341 0.00136 D10 3.01751 0.00009 0.00000 0.00532 0.00531 3.02283 D11 3.13762 -0.00011 0.00000 0.00395 0.00397 3.14159 D12 -0.12600 0.00014 0.00000 0.00589 0.00587 -0.12013 D13 0.03949 0.00001 0.00000 -0.01412 -0.01414 0.02535 D14 3.06452 0.00010 0.00000 -0.01859 -0.01866 3.04586 D15 -2.97880 -0.00019 0.00000 -0.01589 -0.01589 -2.99469 D16 0.04623 -0.00010 0.00000 -0.02036 -0.02041 0.02582 D17 2.83248 -0.00068 0.00000 -0.02746 -0.02751 2.80497 D18 -1.88742 0.00048 0.00000 0.00558 0.00550 -1.88193 D19 0.03928 0.00037 0.00000 0.00098 0.00093 0.04021 D20 -0.43599 -0.00044 0.00000 -0.02561 -0.02569 -0.46168 D21 1.12729 0.00071 0.00000 0.00743 0.00732 1.13461 D22 3.05400 0.00061 0.00000 0.00283 0.00275 3.05675 D23 -0.05673 0.00017 0.00000 0.01706 0.01706 -0.03967 D24 3.09537 0.00016 0.00000 0.01785 0.01785 3.11321 D25 -3.08251 0.00005 0.00000 0.02155 0.02162 -3.06089 D26 0.06959 0.00004 0.00000 0.02234 0.02241 0.09199 D27 -2.91340 -0.00016 0.00000 0.00414 0.00423 -2.90917 D28 -1.04554 -0.00012 0.00000 0.00631 0.00640 -1.03914 D29 0.36203 -0.00017 0.00000 0.00794 0.00793 0.36996 D30 0.10865 -0.00005 0.00000 -0.00030 -0.00026 0.10839 D31 1.97651 -0.00001 0.00000 0.00187 0.00191 1.97842 D32 -2.89911 -0.00006 0.00000 0.00351 0.00344 -2.89567 D33 0.03454 -0.00019 0.00000 -0.00857 -0.00854 0.02600 D34 -3.11780 -0.00011 0.00000 -0.00646 -0.00645 -3.12425 D35 -3.11803 -0.00018 0.00000 -0.00939 -0.00936 -3.12739 D36 0.01283 -0.00010 0.00000 -0.00728 -0.00727 0.00556 D37 -1.15760 0.00021 0.00000 0.03953 0.03951 -1.11809 D38 1.19767 0.00006 0.00000 0.04123 0.04113 1.23880 D39 0.97888 0.00042 0.00000 0.04833 0.04850 1.02738 D40 -2.94903 0.00027 0.00000 0.05002 0.05012 -2.89891 D41 2.95040 0.00038 0.00000 0.04508 0.04511 2.99552 D42 -0.97751 0.00023 0.00000 0.04678 0.04673 -0.93078 D43 0.63794 -0.00013 0.00000 0.04995 0.04992 0.68785 D44 2.81718 -0.00009 0.00000 0.04867 0.04865 2.86583 D45 -1.51144 -0.00010 0.00000 0.04797 0.04793 -1.46351 D46 0.31011 -0.00076 0.00000 -0.05458 -0.05472 0.25539 D47 -1.71603 -0.00025 0.00000 -0.05527 -0.05517 -1.77120 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.114568 0.001800 NO RMS Displacement 0.023352 0.001200 NO Predicted change in Energy=-1.178953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559430 -1.127284 0.175096 2 6 0 -1.443387 -1.394748 -0.543146 3 6 0 -0.470928 -0.352678 -0.863472 4 6 0 -0.743211 0.998326 -0.378096 5 6 0 -1.947255 1.211758 0.419369 6 6 0 -2.820159 0.208631 0.671582 7 1 0 1.325747 0.054707 -1.995961 8 1 0 -3.288533 -1.904052 0.406076 9 1 0 -1.231682 -2.398858 -0.909385 10 6 0 0.717817 -0.672717 -1.470992 11 6 0 0.169927 2.003887 -0.539697 12 1 0 -2.118638 2.220887 0.795153 13 1 0 -3.726348 0.367669 1.252001 14 1 0 0.089783 2.946900 -0.012657 15 16 0 2.031865 -0.304888 0.422900 16 8 0 1.757582 1.117337 0.526359 17 8 0 1.720851 -1.376658 1.309624 18 1 0 0.960309 1.992262 -1.282272 19 1 0 0.948658 -1.690203 -1.759801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353868 0.000000 3 C 2.457738 1.460889 0.000000 4 C 2.850069 2.498859 1.461144 0.000000 5 C 2.430132 2.823861 2.504532 1.459872 0.000000 6 C 1.448843 2.437598 2.861878 2.457469 1.353454 7 H 4.604910 3.446694 2.162530 2.790787 4.229081 8 H 1.090097 2.136580 3.457949 3.939212 3.392267 9 H 2.134459 1.089581 2.183508 3.473000 3.913333 10 C 3.695481 2.460291 1.372814 2.474148 3.771912 11 C 4.214801 3.762115 2.463518 1.367877 2.455552 12 H 3.433514 3.914055 3.476957 2.182423 1.090380 13 H 2.180896 3.397142 3.948656 3.457463 2.137974 14 H 4.863389 4.634861 3.453331 2.150433 2.710514 15 S 4.670945 3.768079 2.814429 3.168755 4.258359 16 O 4.878350 4.207210 3.009789 2.661985 3.707584 17 O 4.435104 3.666808 3.251887 3.815828 4.576838 18 H 4.923825 4.218519 2.778952 2.169660 3.458135 19 H 4.045663 2.699893 2.146533 3.464062 4.642895 6 7 8 9 10 6 C 0.000000 7 H 4.932344 0.000000 8 H 2.180205 5.558606 0.000000 9 H 3.438271 3.706895 2.491166 0.000000 10 C 4.229027 1.083659 4.592429 2.663740 0.000000 11 C 3.691985 2.693683 5.303528 4.635227 2.886469 12 H 2.134614 4.934212 4.305248 5.003417 4.642611 13 H 1.087823 6.014222 2.463328 4.306810 5.314856 14 H 4.053895 3.718317 5.926220 5.579204 3.952568 15 S 4.885456 2.545349 5.555560 4.100053 2.334277 16 O 4.669320 2.770877 5.882732 4.833289 2.876598 17 O 4.851907 3.623783 5.117467 3.832276 3.038657 18 H 4.614198 2.096905 6.007033 4.921971 2.682635 19 H 4.870439 1.800745 4.763459 2.445257 1.082579 11 12 13 14 15 11 C 0.000000 12 H 2.658278 0.000000 13 H 4.590027 2.495568 0.000000 14 H 1.083267 2.461052 4.776468 0.000000 15 S 3.118309 4.872863 5.856343 3.812547 0.000000 16 O 2.107864 4.039202 5.582297 2.533651 1.452123 17 O 4.153725 5.286652 5.719962 4.806450 1.425377 18 H 1.084554 3.721275 5.570152 1.811373 3.054954 19 H 3.967540 5.588625 5.929711 5.029205 2.802967 16 17 18 19 16 O 0.000000 17 O 2.614358 0.000000 18 H 2.161546 4.318098 0.000000 19 H 3.709875 3.180560 3.713316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.521206 -1.164083 -0.230646 2 6 0 1.435552 -1.399070 0.543367 3 6 0 0.491935 -0.336403 0.881775 4 6 0 0.759092 0.998863 0.352027 5 6 0 1.928372 1.176751 -0.503756 6 6 0 2.776126 0.155995 -0.770604 7 1 0 -1.246244 0.122390 2.083765 8 1 0 3.229158 -1.956079 -0.475305 9 1 0 1.227916 -2.391224 0.942998 10 6 0 -0.672027 -0.625560 1.549759 11 6 0 -0.132927 2.020463 0.530133 12 1 0 2.095362 2.174253 -0.911226 13 1 0 3.657027 0.288750 -1.394902 14 1 0 -0.064771 2.949556 -0.022686 15 16 0 -2.065777 -0.284523 -0.291438 16 8 0 -1.778407 1.130940 -0.441585 17 8 0 -1.808919 -1.381148 -1.165016 18 1 0 -0.888927 2.037303 1.307590 19 1 0 -0.902457 -1.632652 1.873246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6553202 0.8097890 0.6889137 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836988106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001306 -0.001122 0.007099 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540683511235E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104385 -0.000084059 -0.000022846 2 6 -0.000078661 -0.000066063 0.000129418 3 6 -0.000358985 0.000224000 0.000012226 4 6 0.000202424 0.000179600 -0.000055853 5 6 -0.000138196 -0.000023028 -0.000010222 6 6 0.000070391 0.000104214 0.000071146 7 1 -0.000108033 0.000034797 -0.000071492 8 1 -0.000011538 0.000001750 -0.000029049 9 1 -0.000013926 -0.000000037 -0.000019065 10 6 0.000519751 -0.000166000 -0.000146269 11 6 -0.000468757 0.000110767 -0.000213554 12 1 -0.000023745 0.000008379 -0.000029030 13 1 0.000006160 0.000004398 0.000005634 14 1 0.000016280 0.000002773 -0.000023162 15 16 0.000009584 0.001139866 0.000129453 16 8 0.000363709 -0.001428327 0.000198693 17 8 0.000019902 0.000019682 0.000093183 18 1 0.000005159 -0.000043170 0.000076700 19 1 -0.000115904 -0.000019540 -0.000095912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428327 RMS 0.000281874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122519 RMS 0.000140587 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03841 0.00154 0.00834 0.01117 0.01171 Eigenvalues --- 0.01286 0.01425 0.01853 0.01991 0.02189 Eigenvalues --- 0.02351 0.02494 0.02821 0.03023 0.03461 Eigenvalues --- 0.04520 0.04768 0.05595 0.06435 0.06473 Eigenvalues --- 0.06749 0.08367 0.09914 0.10257 0.10947 Eigenvalues --- 0.11055 0.11139 0.11623 0.13702 0.14940 Eigenvalues --- 0.15052 0.15487 0.16543 0.25676 0.25729 Eigenvalues --- 0.26164 0.26253 0.26671 0.27176 0.27635 Eigenvalues --- 0.28039 0.28996 0.30566 0.38667 0.41304 Eigenvalues --- 0.47457 0.47784 0.51261 0.54628 0.59015 Eigenvalues --- 0.68754 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 -0.78116 -0.37028 -0.18673 0.17596 -0.14844 D29 R9 D30 R7 D40 1 0.11433 0.11205 -0.10360 0.10237 -0.09296 RFO step: Lambda0=8.980600594D-06 Lambda=-1.82344724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00959114 RMS(Int)= 0.00006809 Iteration 2 RMS(Cart)= 0.00006918 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55844 -0.00007 0.00000 0.00044 0.00044 2.55888 R2 2.73792 0.00009 0.00000 -0.00058 -0.00058 2.73734 R3 2.05999 0.00000 0.00000 0.00000 0.00000 2.05998 R4 2.76068 0.00008 0.00000 -0.00073 -0.00073 2.75995 R5 2.05901 0.00000 0.00000 0.00006 0.00006 2.05907 R6 2.76116 -0.00003 0.00000 -0.00169 -0.00170 2.75947 R7 2.59424 0.00040 0.00000 0.00462 0.00463 2.59887 R8 2.75876 0.00006 0.00000 -0.00066 -0.00066 2.75809 R9 2.58491 -0.00026 0.00000 0.00156 0.00155 2.58646 R10 2.55766 -0.00007 0.00000 0.00041 0.00041 2.55807 R11 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06048 R12 2.05569 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04782 0.00000 0.00000 -0.00001 -0.00001 2.04781 R14 4.41115 0.00023 0.00000 -0.01417 -0.01416 4.39698 R15 2.04578 0.00002 0.00000 0.00020 0.00020 2.04597 R16 2.04708 -0.00001 0.00000 -0.00004 -0.00004 2.04704 R17 3.98329 0.00046 0.00000 -0.01277 -0.01277 3.97051 R18 2.04951 -0.00005 0.00000 -0.00017 -0.00017 2.04934 R19 2.74411 -0.00112 0.00000 -0.00254 -0.00254 2.74157 R20 2.69357 0.00004 0.00000 0.00076 0.00076 2.69433 A1 2.10865 0.00001 0.00000 -0.00006 -0.00007 2.10859 A2 2.12115 -0.00001 0.00000 -0.00028 -0.00028 2.12087 A3 2.05336 0.00000 0.00000 0.00035 0.00035 2.05371 A4 2.12250 -0.00001 0.00000 -0.00021 -0.00021 2.12228 A5 2.11829 0.00000 0.00000 -0.00021 -0.00021 2.11808 A6 2.04240 0.00001 0.00000 0.00042 0.00042 2.04282 A7 2.05179 0.00000 0.00000 0.00034 0.00033 2.05211 A8 2.10267 0.00002 0.00000 -0.00080 -0.00079 2.10188 A9 2.12225 -0.00002 0.00000 0.00014 0.00014 2.12238 A10 2.06046 0.00001 0.00000 0.00052 0.00051 2.06097 A11 2.11305 -0.00004 0.00000 -0.00094 -0.00096 2.11209 A12 2.10324 0.00003 0.00000 0.00009 0.00011 2.10334 A13 2.12394 -0.00001 0.00000 -0.00020 -0.00021 2.12373 A14 2.04115 0.00001 0.00000 0.00039 0.00040 2.04154 A15 2.11805 0.00000 0.00000 -0.00019 -0.00018 2.11786 A16 2.09841 0.00001 0.00000 -0.00011 -0.00011 2.09830 A17 2.05732 0.00000 0.00000 0.00034 0.00034 2.05766 A18 2.12743 -0.00001 0.00000 -0.00023 -0.00023 2.12720 A19 2.14560 -0.00006 0.00000 -0.00278 -0.00281 2.14279 A20 1.66260 -0.00008 0.00000 0.00204 0.00201 1.66461 A21 2.11977 -0.00001 0.00000 -0.00229 -0.00231 2.11745 A22 1.54226 0.00010 0.00000 0.00811 0.00812 1.55037 A23 1.96280 0.00003 0.00000 0.00096 0.00092 1.96373 A24 1.81782 0.00012 0.00000 0.00167 0.00170 1.81952 A25 2.13303 -0.00001 0.00000 0.00007 0.00007 2.13311 A26 1.70507 -0.00008 0.00000 -0.00171 -0.00175 1.70332 A27 2.16458 0.00002 0.00000 -0.00071 -0.00072 2.16386 A28 1.74751 0.00008 0.00000 0.00096 0.00100 1.74851 A29 1.97835 -0.00001 0.00000 0.00020 0.00019 1.97854 A30 1.36215 -0.00005 0.00000 0.00447 0.00447 1.36662 A31 1.67680 -0.00002 0.00000 0.00331 0.00323 1.68003 A32 1.83736 0.00011 0.00000 -0.00108 -0.00108 1.83628 A33 2.27957 -0.00008 0.00000 -0.00054 -0.00052 2.27905 A34 2.11550 0.00023 0.00000 0.00346 0.00336 2.11887 D1 -0.01602 0.00001 0.00000 0.00148 0.00147 -0.01454 D2 3.12700 0.00001 0.00000 0.00210 0.00209 3.12910 D3 3.13226 -0.00001 0.00000 -0.00006 -0.00006 3.13220 D4 -0.00791 -0.00001 0.00000 0.00056 0.00056 -0.00735 D5 0.00243 0.00000 0.00000 -0.00198 -0.00198 0.00045 D6 -3.13086 -0.00001 0.00000 -0.00298 -0.00298 -3.13384 D7 3.13759 0.00002 0.00000 -0.00051 -0.00051 3.13709 D8 0.00431 0.00001 0.00000 -0.00151 -0.00151 0.00280 D9 0.00136 0.00001 0.00000 0.00437 0.00438 0.00574 D10 3.02283 -0.00003 0.00000 0.00140 0.00139 3.02421 D11 3.14159 0.00000 0.00000 0.00378 0.00378 -3.13782 D12 -0.12013 -0.00004 0.00000 0.00080 0.00079 -0.11934 D13 0.02535 -0.00003 0.00000 -0.00947 -0.00947 0.01588 D14 3.04586 -0.00005 0.00000 -0.01265 -0.01266 3.03320 D15 -2.99469 0.00000 0.00000 -0.00639 -0.00637 -3.00106 D16 0.02582 -0.00002 0.00000 -0.00957 -0.00956 0.01626 D17 2.80497 -0.00004 0.00000 -0.00508 -0.00507 2.79990 D18 -1.88193 0.00002 0.00000 0.00565 0.00562 -1.87630 D19 0.04021 0.00010 0.00000 0.00833 0.00832 0.04853 D20 -0.46168 -0.00007 0.00000 -0.00817 -0.00817 -0.46985 D21 1.13461 -0.00002 0.00000 0.00256 0.00252 1.13713 D22 3.05675 0.00006 0.00000 0.00524 0.00522 3.06196 D23 -0.03967 0.00004 0.00000 0.00937 0.00936 -0.03031 D24 3.11321 0.00002 0.00000 0.00862 0.00862 3.12183 D25 -3.06089 0.00007 0.00000 0.01260 0.01261 -3.04828 D26 0.09199 0.00005 0.00000 0.01186 0.01187 0.10386 D27 -2.90917 0.00005 0.00000 0.00302 0.00304 -2.90613 D28 -1.03914 0.00009 0.00000 0.00303 0.00307 -1.03607 D29 0.36996 -0.00003 0.00000 0.00728 0.00728 0.37724 D30 0.10839 0.00002 0.00000 -0.00021 -0.00020 0.10819 D31 1.97842 0.00006 0.00000 -0.00020 -0.00017 1.97825 D32 -2.89567 -0.00006 0.00000 0.00405 0.00404 -2.89162 D33 0.02600 -0.00003 0.00000 -0.00362 -0.00362 0.02238 D34 -3.12425 -0.00002 0.00000 -0.00258 -0.00257 -3.12682 D35 -3.12739 -0.00001 0.00000 -0.00284 -0.00284 -3.13022 D36 0.00556 0.00001 0.00000 -0.00179 -0.00179 0.00377 D37 -1.11809 0.00005 0.00000 0.01636 0.01634 -1.10175 D38 1.23880 0.00000 0.00000 0.01692 0.01691 1.25570 D39 1.02738 0.00000 0.00000 0.01436 0.01436 1.04174 D40 -2.89891 -0.00006 0.00000 0.01492 0.01492 -2.88400 D41 2.99552 0.00007 0.00000 0.01759 0.01759 3.01311 D42 -0.93078 0.00001 0.00000 0.01816 0.01815 -0.91263 D43 0.68785 0.00009 0.00000 0.02195 0.02195 0.70980 D44 2.86583 0.00008 0.00000 0.02177 0.02177 2.88760 D45 -1.46351 0.00005 0.00000 0.02230 0.02230 -1.44121 D46 0.25539 0.00002 0.00000 -0.02203 -0.02209 0.23330 D47 -1.77120 -0.00007 0.00000 -0.02353 -0.02354 -1.79474 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.033305 0.001800 NO RMS Displacement 0.009590 0.001200 NO Predicted change in Energy=-4.688831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557261 -1.126516 0.180388 2 6 0 -1.440098 -1.394101 -0.536508 3 6 0 -0.471454 -0.350602 -0.861935 4 6 0 -0.745062 1.000101 -0.379173 5 6 0 -1.952957 1.215774 0.411189 6 6 0 -2.823159 0.211231 0.668228 7 1 0 1.320952 0.056664 -2.002337 8 1 0 -3.283697 -1.904646 0.415155 9 1 0 -1.225555 -2.399392 -0.897920 10 6 0 0.719601 -0.671050 -1.470251 11 6 0 0.172801 2.003609 -0.533540 12 1 0 -2.129673 2.227123 0.778373 13 1 0 -3.731193 0.371338 1.245459 14 1 0 0.092473 2.946006 -0.005465 15 16 0 2.032622 -0.306342 0.415717 16 8 0 1.743856 1.110140 0.537973 17 8 0 1.738416 -1.391893 1.292000 18 1 0 0.965096 1.991721 -1.273938 19 1 0 0.947260 -1.688888 -1.760730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354103 0.000000 3 C 2.457452 1.460501 0.000000 4 C 2.849505 2.498006 1.460246 0.000000 5 C 2.429974 2.823579 2.503843 1.459520 0.000000 6 C 1.448536 2.437486 2.861393 2.457204 1.353671 7 H 4.604860 3.446269 2.163123 2.791621 4.229317 8 H 1.090097 2.136628 3.457560 3.938678 3.392330 9 H 2.134573 1.089613 2.183461 3.472251 3.913093 10 C 3.697281 2.461499 1.375263 2.475568 3.773922 11 C 4.214335 3.761102 2.462767 1.368697 2.456023 12 H 3.433266 3.913782 3.476344 2.182348 1.090358 13 H 2.180839 3.397248 3.948190 3.457130 2.138036 14 H 4.862208 4.633282 3.452416 2.151201 2.711290 15 S 4.668522 3.761613 2.811540 3.170832 4.266345 16 O 4.861081 4.190858 3.000185 2.654803 3.700495 17 O 4.445104 3.666933 3.256878 3.831726 4.604562 18 H 4.923969 4.218122 2.778471 2.169920 3.457858 19 H 4.045475 2.699091 2.147462 3.464580 4.643872 6 7 8 9 10 6 C 0.000000 7 H 4.932490 0.000000 8 H 2.180155 5.558219 0.000000 9 H 3.438097 3.706298 2.490961 0.000000 10 C 4.231154 1.083654 4.593791 2.664275 0.000000 11 C 3.692241 2.695591 5.303005 4.634069 2.886212 12 H 2.134684 4.934577 4.305254 5.003202 4.644791 13 H 1.087821 6.014263 2.463688 4.306882 5.317069 14 H 4.053858 3.720880 5.924886 5.577360 3.952465 15 S 4.889812 2.546613 5.551381 4.089281 2.326782 16 O 4.656461 2.782415 5.863473 4.816223 2.873100 17 O 4.875149 3.622879 5.123807 3.820462 3.031110 18 H 4.614437 2.098009 6.007242 4.921607 2.681260 19 H 4.870970 1.801381 4.762565 2.443436 1.082682 11 12 13 14 15 11 C 0.000000 12 H 2.659410 0.000000 13 H 4.590241 2.495391 0.000000 14 H 1.083248 2.463560 4.776416 0.000000 15 S 3.113824 4.886171 5.862533 3.810425 0.000000 16 O 2.101105 4.038524 5.569787 2.528397 1.450777 17 O 4.160912 5.321956 5.746980 4.817667 1.425780 18 H 1.084464 3.720886 5.570290 1.811395 3.045595 19 H 3.967407 5.590144 5.930398 5.029300 2.797565 16 17 18 19 16 O 0.000000 17 O 2.613189 0.000000 18 H 2.160249 4.316354 0.000000 19 H 3.708526 3.167537 3.712704 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.512825 -1.176213 -0.234990 2 6 0 1.423725 -1.405793 0.536210 3 6 0 0.489780 -0.336602 0.879198 4 6 0 0.766571 0.997280 0.353400 5 6 0 1.942095 1.171550 -0.493933 6 6 0 2.781452 0.144755 -0.765218 7 1 0 -1.242645 0.131045 2.087134 8 1 0 3.213732 -1.973402 -0.483042 9 1 0 1.206919 -2.398306 0.930129 10 6 0 -0.678901 -0.620043 1.546426 11 6 0 -0.124953 2.021646 0.524251 12 1 0 2.120973 2.170722 -0.892101 13 1 0 3.665862 0.274120 -1.385250 14 1 0 -0.050735 2.950130 -0.028773 15 16 0 -2.067110 -0.272638 -0.288267 16 8 0 -1.758026 1.134848 -0.456209 17 8 0 -1.831963 -1.383223 -1.150912 18 1 0 -0.883814 2.041874 1.298708 19 1 0 -0.912176 -1.626446 1.870367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584140 0.8102104 0.6879038 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0300089394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000711 0.000095 0.002721 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540351260793E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057184 -0.000035847 -0.000035175 2 6 -0.000050563 0.000032842 -0.000037920 3 6 0.000874718 -0.000235844 -0.000434715 4 6 0.000153198 0.000003084 -0.000063935 5 6 -0.000051500 -0.000046699 0.000052709 6 6 0.000021862 0.000077315 0.000002141 7 1 -0.000035077 -0.000042267 -0.000000121 8 1 -0.000005074 -0.000001858 0.000004781 9 1 0.000010785 0.000000322 0.000009702 10 6 -0.000849082 0.000366760 0.000520248 11 6 -0.000172070 -0.000103697 -0.000007463 12 1 0.000016778 -0.000001450 0.000018860 13 1 -0.000007145 -0.000000832 -0.000013346 14 1 -0.000013207 -0.000015918 0.000034148 15 16 0.000089310 -0.000887647 -0.000031329 16 8 -0.000063173 0.000829837 -0.000062339 17 8 -0.000025600 0.000003435 0.000001723 18 1 0.000021215 0.000015642 -0.000016059 19 1 0.000027441 0.000042822 0.000058090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887647 RMS 0.000255997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007946 RMS 0.000133454 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03307 0.00245 0.00839 0.01059 0.01169 Eigenvalues --- 0.01268 0.01334 0.01839 0.01989 0.02149 Eigenvalues --- 0.02316 0.02492 0.02819 0.03023 0.03462 Eigenvalues --- 0.04492 0.04770 0.05596 0.06436 0.06475 Eigenvalues --- 0.06752 0.08340 0.09913 0.10235 0.10947 Eigenvalues --- 0.11054 0.11139 0.11590 0.13694 0.14936 Eigenvalues --- 0.15051 0.15483 0.16541 0.25676 0.25731 Eigenvalues --- 0.26168 0.26252 0.26669 0.27176 0.27640 Eigenvalues --- 0.28039 0.29099 0.30626 0.38762 0.41365 Eigenvalues --- 0.47454 0.47784 0.51344 0.54621 0.59014 Eigenvalues --- 0.68754 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 0.77964 0.38573 0.18704 -0.16657 0.14417 D30 D29 R9 R7 D40 1 0.11555 -0.11007 -0.10742 -0.09914 0.08961 RFO step: Lambda0=4.337660745D-08 Lambda=-9.46810649D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535304 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55888 -0.00005 0.00000 -0.00015 -0.00014 2.55874 R2 2.73734 0.00003 0.00000 0.00018 0.00018 2.73751 R3 2.05998 0.00001 0.00000 0.00002 0.00002 2.06000 R4 2.75995 -0.00002 0.00000 0.00014 0.00014 2.76009 R5 2.05907 0.00000 0.00000 -0.00003 -0.00003 2.05904 R6 2.75947 -0.00002 0.00000 0.00027 0.00027 2.75973 R7 2.59887 -0.00101 0.00000 -0.00194 -0.00194 2.59693 R8 2.75809 0.00003 0.00000 0.00024 0.00024 2.75833 R9 2.58646 -0.00014 0.00000 -0.00045 -0.00045 2.58601 R10 2.55807 -0.00006 0.00000 -0.00016 -0.00016 2.55791 R11 2.06048 0.00000 0.00000 0.00003 0.00003 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05569 R13 2.04781 -0.00005 0.00000 0.00018 0.00018 2.04799 R14 4.39698 -0.00008 0.00000 0.00040 0.00040 4.39738 R15 2.04597 -0.00005 0.00000 0.00008 0.00008 2.04605 R16 2.04704 0.00000 0.00000 0.00004 0.00004 2.04708 R17 3.97051 -0.00004 0.00000 0.00392 0.00391 3.97443 R18 2.04934 0.00003 0.00000 0.00016 0.00016 2.04950 R19 2.74157 0.00075 0.00000 0.00215 0.00215 2.74372 R20 2.69433 0.00000 0.00000 0.00007 0.00007 2.69440 A1 2.10859 0.00000 0.00000 0.00002 0.00002 2.10860 A2 2.12087 0.00000 0.00000 0.00010 0.00010 2.12098 A3 2.05371 -0.00001 0.00000 -0.00012 -0.00012 2.05359 A4 2.12228 0.00001 0.00000 0.00004 0.00004 2.12232 A5 2.11808 0.00000 0.00000 0.00008 0.00008 2.11815 A6 2.04282 -0.00001 0.00000 -0.00012 -0.00012 2.04271 A7 2.05211 -0.00001 0.00000 -0.00003 -0.00004 2.05208 A8 2.10188 -0.00007 0.00000 0.00045 0.00046 2.10234 A9 2.12238 0.00009 0.00000 -0.00040 -0.00040 2.12198 A10 2.06097 0.00000 0.00000 -0.00016 -0.00016 2.06081 A11 2.11209 0.00003 0.00000 0.00041 0.00040 2.11249 A12 2.10334 -0.00003 0.00000 -0.00016 -0.00016 2.10319 A13 2.12373 0.00000 0.00000 0.00005 0.00005 2.12378 A14 2.04154 -0.00001 0.00000 -0.00014 -0.00013 2.04141 A15 2.11786 0.00000 0.00000 0.00008 0.00008 2.11795 A16 2.09830 -0.00001 0.00000 0.00000 0.00000 2.09830 A17 2.05766 0.00000 0.00000 -0.00011 -0.00011 2.05755 A18 2.12720 0.00001 0.00000 0.00010 0.00011 2.12731 A19 2.14279 0.00003 0.00000 0.00055 0.00055 2.14335 A20 1.66461 0.00016 0.00000 0.00020 0.00019 1.66480 A21 2.11745 -0.00004 0.00000 0.00053 0.00053 2.11799 A22 1.55037 0.00000 0.00000 -0.00129 -0.00129 1.54909 A23 1.96373 0.00000 0.00000 -0.00072 -0.00073 1.96300 A24 1.81952 -0.00015 0.00000 0.00004 0.00005 1.81956 A25 2.13311 0.00003 0.00000 -0.00016 -0.00016 2.13295 A26 1.70332 0.00001 0.00000 0.00093 0.00092 1.70424 A27 2.16386 -0.00004 0.00000 0.00038 0.00038 2.16423 A28 1.74851 -0.00004 0.00000 0.00043 0.00044 1.74895 A29 1.97854 0.00001 0.00000 -0.00006 -0.00006 1.97848 A30 1.36662 0.00003 0.00000 -0.00264 -0.00264 1.36398 A31 1.68003 -0.00012 0.00000 -0.00194 -0.00197 1.67807 A32 1.83628 0.00001 0.00000 0.00124 0.00125 1.83753 A33 2.27905 0.00004 0.00000 -0.00149 -0.00149 2.27757 A34 2.11887 -0.00014 0.00000 -0.00118 -0.00121 2.11765 D1 -0.01454 0.00001 0.00000 0.00000 0.00000 -0.01454 D2 3.12910 -0.00001 0.00000 -0.00044 -0.00044 3.12866 D3 3.13220 0.00001 0.00000 0.00034 0.00034 3.13253 D4 -0.00735 -0.00001 0.00000 -0.00011 -0.00011 -0.00746 D5 0.00045 0.00000 0.00000 0.00142 0.00142 0.00187 D6 -3.13384 0.00000 0.00000 0.00167 0.00167 -3.13217 D7 3.13709 0.00000 0.00000 0.00110 0.00110 3.13819 D8 0.00280 -0.00001 0.00000 0.00135 0.00135 0.00415 D9 0.00574 -0.00002 0.00000 -0.00341 -0.00341 0.00232 D10 3.02421 0.00000 0.00000 -0.00327 -0.00327 3.02094 D11 -3.13782 -0.00001 0.00000 -0.00299 -0.00299 -3.14080 D12 -0.11934 0.00002 0.00000 -0.00285 -0.00285 -0.12219 D13 0.01588 0.00003 0.00000 0.00533 0.00533 0.02121 D14 3.03320 0.00005 0.00000 0.00609 0.00609 3.03929 D15 -3.00106 0.00001 0.00000 0.00512 0.00512 -2.99594 D16 0.01626 0.00004 0.00000 0.00588 0.00588 0.02214 D17 2.79990 -0.00003 0.00000 -0.00039 -0.00038 2.79952 D18 -1.87630 0.00008 0.00000 -0.00173 -0.00173 -1.87804 D19 0.04853 0.00000 0.00000 -0.00137 -0.00137 0.04716 D20 -0.46985 -0.00001 0.00000 -0.00021 -0.00021 -0.47006 D21 1.13713 0.00010 0.00000 -0.00155 -0.00156 1.13557 D22 3.06196 0.00002 0.00000 -0.00119 -0.00120 3.06077 D23 -0.03031 -0.00002 0.00000 -0.00415 -0.00415 -0.03446 D24 3.12183 -0.00001 0.00000 -0.00412 -0.00412 3.11771 D25 -3.04828 -0.00005 0.00000 -0.00495 -0.00495 -3.05323 D26 0.10386 -0.00004 0.00000 -0.00492 -0.00491 0.09895 D27 -2.90613 -0.00002 0.00000 -0.00175 -0.00175 -2.90787 D28 -1.03607 -0.00005 0.00000 -0.00063 -0.00062 -1.03669 D29 0.37724 -0.00002 0.00000 -0.00318 -0.00318 0.37406 D30 0.10819 0.00001 0.00000 -0.00097 -0.00097 0.10722 D31 1.97825 -0.00003 0.00000 0.00015 0.00016 1.97841 D32 -2.89162 0.00001 0.00000 -0.00240 -0.00241 -2.89403 D33 0.02238 0.00000 0.00000 0.00074 0.00074 0.02312 D34 -3.12682 0.00001 0.00000 0.00048 0.00048 -3.12633 D35 -3.13022 -0.00001 0.00000 0.00071 0.00071 -3.12951 D36 0.00377 0.00000 0.00000 0.00045 0.00045 0.00422 D37 -1.10175 -0.00003 0.00000 -0.00888 -0.00888 -1.11063 D38 1.25570 -0.00004 0.00000 -0.01098 -0.01099 1.24472 D39 1.04174 0.00000 0.00000 -0.00845 -0.00845 1.03329 D40 -2.88400 -0.00001 0.00000 -0.01055 -0.01055 -2.89455 D41 3.01311 -0.00001 0.00000 -0.00954 -0.00954 3.00357 D42 -0.91263 -0.00002 0.00000 -0.01164 -0.01164 -0.92427 D43 0.70980 -0.00012 0.00000 -0.01235 -0.01235 0.69745 D44 2.88760 -0.00010 0.00000 -0.01211 -0.01211 2.87550 D45 -1.44121 -0.00008 0.00000 -0.01252 -0.01252 -1.45373 D46 0.23330 -0.00005 0.00000 0.01240 0.01238 0.24568 D47 -1.79474 0.00003 0.00000 0.01339 0.01339 -1.78135 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.024262 0.001800 NO RMS Displacement 0.005358 0.001200 NO Predicted change in Energy=-4.720372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557672 -1.127059 0.178041 2 6 0 -1.441495 -1.394218 -0.540404 3 6 0 -0.471069 -0.351368 -0.862918 4 6 0 -0.744148 0.999209 -0.379079 5 6 0 -1.949895 1.213718 0.415100 6 6 0 -2.820879 0.209582 0.670628 7 1 0 1.323043 0.056016 -1.999579 8 1 0 -3.285297 -1.904659 0.410925 9 1 0 -1.228728 -2.398705 -0.905048 10 6 0 0.719944 -0.671578 -1.469116 11 6 0 0.171668 2.003761 -0.536657 12 1 0 -2.124164 2.224033 0.786321 13 1 0 -3.727503 0.368904 1.250288 14 1 0 0.091056 2.946533 -0.009256 15 16 0 2.030845 -0.306699 0.418557 16 8 0 1.750094 1.113393 0.530659 17 8 0 1.725577 -1.383435 1.301964 18 1 0 0.963158 1.992093 -1.278045 19 1 0 0.948433 -1.689244 -1.759698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457479 1.460575 0.000000 4 C 2.849609 2.498162 1.460387 0.000000 5 C 2.429986 2.823614 2.503947 1.459644 0.000000 6 C 1.448630 2.437514 2.861474 2.457277 1.353587 7 H 4.604524 3.446018 2.162590 2.790862 4.228838 8 H 1.090108 2.136629 3.457639 3.938781 3.392284 9 H 2.134538 1.089600 2.183440 3.472359 3.913115 10 C 3.696397 2.461002 1.374235 2.474524 3.772618 11 C 4.214514 3.761459 2.462964 1.368457 2.455818 12 H 3.433330 3.913819 3.476407 2.182383 1.090372 13 H 2.180854 3.397207 3.948265 3.457243 2.138022 14 H 4.862612 4.633892 3.452662 2.150908 2.710758 15 S 4.667476 3.762905 2.811361 3.168944 4.261218 16 O 4.868348 4.197801 3.003522 2.657424 3.703153 17 O 4.435669 3.663985 3.252250 3.821314 4.587029 18 H 4.923976 4.218243 2.778695 2.169989 3.458105 19 H 4.045201 2.699161 2.146884 3.463917 4.642978 6 7 8 9 10 6 C 0.000000 7 H 4.932107 0.000000 8 H 2.180171 5.558019 0.000000 9 H 3.438147 3.706101 2.491052 0.000000 10 C 4.229937 1.083750 4.593146 2.664294 0.000000 11 C 3.692148 2.694349 5.303232 4.634493 2.885745 12 H 2.134669 4.934042 4.305259 5.003223 4.643329 13 H 1.087822 6.013946 2.463568 4.306856 5.315782 14 H 4.053703 3.719444 5.925401 5.578157 3.951888 15 S 4.885623 2.545570 5.551117 4.093072 2.326996 16 O 4.661573 2.775342 5.871808 4.823843 2.871660 17 O 4.858658 3.624119 5.116101 3.824865 3.032643 18 H 4.614500 2.097265 6.007218 4.921646 2.681567 19 H 4.870291 1.801058 4.762612 2.444134 1.082724 11 12 13 14 15 11 C 0.000000 12 H 2.658878 0.000000 13 H 4.590149 2.495489 0.000000 14 H 1.083268 2.462143 4.776192 0.000000 15 S 3.115639 4.878930 5.857200 3.811736 0.000000 16 O 2.103176 4.038410 5.574603 2.530675 1.451913 17 O 4.155510 5.300964 5.727953 4.810362 1.425817 18 H 1.084550 3.721150 5.570414 1.811448 3.050060 19 H 3.967050 5.588990 5.929618 5.028874 2.797828 16 17 18 19 16 O 0.000000 17 O 2.613362 0.000000 18 H 2.159350 4.316471 0.000000 19 H 3.707178 3.173523 3.712742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.516141 -1.170031 -0.231518 2 6 0 1.428975 -1.401584 0.541685 3 6 0 0.490054 -0.335485 0.881007 4 6 0 0.762208 0.998527 0.352732 5 6 0 1.934669 1.174175 -0.498764 6 6 0 2.777831 0.150007 -0.767754 7 1 0 -1.245305 0.128349 2.085242 8 1 0 3.220607 -1.964852 -0.477122 9 1 0 1.217119 -2.393477 0.939796 10 6 0 -0.677668 -0.621497 1.546696 11 6 0 -0.130079 2.021525 0.525860 12 1 0 2.107867 2.172374 -0.901892 13 1 0 3.660172 0.280525 -1.390486 14 1 0 -0.058412 2.950046 -0.027476 15 16 0 -2.065310 -0.279950 -0.289797 16 8 0 -1.767910 1.132249 -0.448843 17 8 0 -1.816242 -1.382255 -1.159190 18 1 0 -0.887951 2.040538 1.301436 19 1 0 -0.908722 -1.628064 1.871854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570501 0.8107483 0.6889746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0562920603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000106 0.000172 -0.001489 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540805643675E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025599 -0.000020937 -0.000013605 2 6 -0.000030940 -0.000016659 0.000008572 3 6 0.000096070 0.000001877 -0.000031198 4 6 0.000074901 0.000074060 -0.000013765 5 6 -0.000041609 -0.000004281 -0.000000789 6 6 0.000013117 0.000033219 0.000018367 7 1 -0.000020683 -0.000016533 -0.000001136 8 1 -0.000003380 -0.000000489 -0.000004907 9 1 0.000004565 -0.000001287 0.000007801 10 6 -0.000039584 0.000025110 -0.000001220 11 6 -0.000110050 -0.000027384 -0.000036841 12 1 -0.000001256 0.000001066 -0.000000458 13 1 -0.000003266 0.000002739 -0.000008275 14 1 0.000021590 -0.000016971 0.000032044 15 16 -0.000012411 0.000124811 0.000008708 16 8 0.000049525 -0.000201567 0.000015080 17 8 0.000002821 0.000012393 0.000014726 18 1 -0.000026229 0.000010029 -0.000018790 19 1 0.000001219 0.000020803 0.000025686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201567 RMS 0.000043585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158603 RMS 0.000024100 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03055 0.00281 0.00839 0.01043 0.01164 Eigenvalues --- 0.01200 0.01305 0.01820 0.01996 0.02132 Eigenvalues --- 0.02302 0.02490 0.02817 0.03023 0.03459 Eigenvalues --- 0.04466 0.04773 0.05597 0.06436 0.06474 Eigenvalues --- 0.06757 0.08355 0.09911 0.10236 0.10947 Eigenvalues --- 0.11053 0.11139 0.11576 0.13695 0.14935 Eigenvalues --- 0.15052 0.15484 0.16547 0.25676 0.25732 Eigenvalues --- 0.26172 0.26253 0.26665 0.27178 0.27645 Eigenvalues --- 0.28039 0.29198 0.30754 0.38850 0.41444 Eigenvalues --- 0.47457 0.47786 0.51440 0.54631 0.59015 Eigenvalues --- 0.68760 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D17 1 -0.79548 -0.37015 -0.18149 0.16648 -0.13810 D29 D30 R9 D32 A22 1 0.13143 -0.10383 0.10284 0.10065 0.08703 RFO step: Lambda0=3.015530762D-07 Lambda=-6.08924507D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078527 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 -0.00002 0.00000 0.00000 0.00000 2.55874 R2 2.73751 0.00003 0.00000 0.00000 0.00000 2.73751 R3 2.06000 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76009 0.00002 0.00000 0.00000 0.00000 2.76009 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75973 0.00001 0.00000 -0.00027 -0.00027 2.75946 R7 2.59693 -0.00007 0.00000 0.00009 0.00009 2.59702 R8 2.75833 0.00002 0.00000 0.00001 0.00001 2.75833 R9 2.58601 -0.00011 0.00000 0.00005 0.00005 2.58606 R10 2.55791 -0.00002 0.00000 -0.00001 -0.00001 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05567 R13 2.04799 -0.00002 0.00000 -0.00005 -0.00005 2.04794 R14 4.39738 0.00000 0.00000 -0.00228 -0.00228 4.39510 R15 2.04605 -0.00003 0.00000 0.00004 0.00004 2.04609 R16 2.04708 0.00000 0.00000 0.00003 0.00003 2.04711 R17 3.97443 0.00006 0.00000 -0.00140 -0.00140 3.97302 R18 2.04950 -0.00001 0.00000 -0.00001 -0.00001 2.04949 R19 2.74372 -0.00016 0.00000 -0.00010 -0.00010 2.74361 R20 2.69440 0.00000 0.00000 0.00015 0.00015 2.69455 A1 2.10860 0.00001 0.00000 0.00001 0.00001 2.10861 A2 2.12098 0.00000 0.00000 -0.00002 -0.00002 2.12096 A3 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11815 0.00000 0.00000 -0.00002 -0.00002 2.11813 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04272 A7 2.05208 -0.00001 0.00000 -0.00003 -0.00003 2.05205 A8 2.10234 -0.00001 0.00000 -0.00014 -0.00014 2.10220 A9 2.12198 0.00002 0.00000 0.00011 0.00011 2.12209 A10 2.06081 0.00001 0.00000 0.00009 0.00009 2.06090 A11 2.11249 -0.00001 0.00000 -0.00006 -0.00007 2.11243 A12 2.10319 0.00001 0.00000 -0.00006 -0.00006 2.10313 A13 2.12378 0.00000 0.00000 -0.00002 -0.00002 2.12376 A14 2.04141 0.00000 0.00000 0.00001 0.00001 2.04142 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09830 0.00000 0.00000 -0.00005 -0.00005 2.09825 A17 2.05755 0.00000 0.00000 0.00004 0.00004 2.05759 A18 2.12731 0.00000 0.00000 0.00002 0.00002 2.12733 A19 2.14335 0.00000 0.00000 -0.00016 -0.00016 2.14319 A20 1.66480 0.00000 0.00000 0.00064 0.00064 1.66544 A21 2.11799 0.00000 0.00000 -0.00038 -0.00038 2.11761 A22 1.54909 0.00002 0.00000 0.00130 0.00130 1.55039 A23 1.96300 0.00000 0.00000 -0.00015 -0.00015 1.96285 A24 1.81956 -0.00002 0.00000 -0.00004 -0.00004 1.81952 A25 2.13295 0.00000 0.00000 -0.00004 -0.00004 2.13291 A26 1.70424 -0.00002 0.00000 0.00027 0.00027 1.70451 A27 2.16423 0.00000 0.00000 -0.00014 -0.00014 2.16409 A28 1.74895 -0.00001 0.00000 -0.00132 -0.00132 1.74763 A29 1.97848 0.00000 0.00000 0.00017 0.00017 1.97865 A30 1.36398 0.00002 0.00000 0.00116 0.00116 1.36513 A31 1.67807 -0.00002 0.00000 -0.00004 -0.00004 1.67803 A32 1.83753 0.00003 0.00000 0.00022 0.00022 1.83775 A33 2.27757 -0.00001 0.00000 -0.00055 -0.00055 2.27702 A34 2.11765 0.00004 0.00000 0.00047 0.00047 2.11812 D1 -0.01454 0.00000 0.00000 0.00001 0.00001 -0.01453 D2 3.12866 0.00000 0.00000 -0.00005 -0.00005 3.12861 D3 3.13253 0.00000 0.00000 -0.00018 -0.00018 3.13236 D4 -0.00746 -0.00001 0.00000 -0.00024 -0.00024 -0.00769 D5 0.00187 0.00000 0.00000 -0.00016 -0.00016 0.00171 D6 -3.13217 0.00000 0.00000 -0.00038 -0.00038 -3.13255 D7 3.13819 0.00000 0.00000 0.00002 0.00002 3.13821 D8 0.00415 0.00000 0.00000 -0.00020 -0.00020 0.00395 D9 0.00232 0.00000 0.00000 0.00032 0.00032 0.00265 D10 3.02094 0.00000 0.00000 -0.00010 -0.00010 3.02084 D11 -3.14080 0.00000 0.00000 0.00038 0.00038 -3.14043 D12 -0.12219 0.00000 0.00000 -0.00005 -0.00005 -0.12223 D13 0.02121 0.00000 0.00000 -0.00050 -0.00050 0.02071 D14 3.03929 0.00000 0.00000 -0.00077 -0.00077 3.03852 D15 -2.99594 0.00000 0.00000 -0.00005 -0.00005 -2.99599 D16 0.02214 0.00000 0.00000 -0.00032 -0.00032 0.02182 D17 2.79952 0.00000 0.00000 -0.00168 -0.00168 2.79784 D18 -1.87804 0.00002 0.00000 0.00027 0.00027 -1.87776 D19 0.04716 -0.00001 0.00000 0.00054 0.00054 0.04769 D20 -0.47006 -0.00001 0.00000 -0.00213 -0.00213 -0.47219 D21 1.13557 0.00001 0.00000 -0.00018 -0.00018 1.13540 D22 3.06077 -0.00001 0.00000 0.00008 0.00008 3.06085 D23 -0.03446 0.00000 0.00000 0.00038 0.00038 -0.03409 D24 3.11771 0.00000 0.00000 0.00053 0.00053 3.11824 D25 -3.05323 0.00000 0.00000 0.00064 0.00064 -3.05259 D26 0.09895 0.00000 0.00000 0.00079 0.00079 0.09974 D27 -2.90787 0.00003 0.00000 0.00233 0.00233 -2.90554 D28 -1.03669 0.00001 0.00000 0.00088 0.00088 -1.03580 D29 0.37406 0.00002 0.00000 0.00245 0.00245 0.37651 D30 0.10722 0.00003 0.00000 0.00207 0.00207 0.10929 D31 1.97841 0.00001 0.00000 0.00062 0.00062 1.97903 D32 -2.89403 0.00002 0.00000 0.00219 0.00219 -2.89184 D33 0.02312 0.00000 0.00000 -0.00005 -0.00005 0.02308 D34 -3.12633 0.00001 0.00000 0.00018 0.00018 -3.12615 D35 -3.12951 0.00000 0.00000 -0.00020 -0.00020 -3.12972 D36 0.00422 0.00000 0.00000 0.00002 0.00002 0.00424 D37 -1.11063 0.00001 0.00000 0.00073 0.00073 -1.10990 D38 1.24472 -0.00001 0.00000 0.00018 0.00018 1.24490 D39 1.03329 0.00001 0.00000 0.00072 0.00072 1.03401 D40 -2.89455 -0.00001 0.00000 0.00017 0.00017 -2.89438 D41 3.00357 0.00001 0.00000 0.00091 0.00091 3.00448 D42 -0.92427 0.00000 0.00000 0.00036 0.00036 -0.92391 D43 0.69745 0.00000 0.00000 0.00013 0.00013 0.69758 D44 2.87550 0.00000 0.00000 -0.00021 -0.00021 2.87529 D45 -1.45373 0.00000 0.00000 0.00029 0.00029 -1.45345 D46 0.24568 0.00000 0.00000 -0.00045 -0.00045 0.24523 D47 -1.78135 -0.00001 0.00000 -0.00042 -0.00042 -1.78177 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004218 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-1.536912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557590 -1.127002 0.178166 2 6 0 -1.441251 -1.394141 -0.540033 3 6 0 -0.471000 -0.351186 -0.862737 4 6 0 -0.744234 0.999258 -0.379043 5 6 0 -1.950256 1.213898 0.414690 6 6 0 -2.821175 0.209734 0.670290 7 1 0 1.322462 0.055664 -2.000483 8 1 0 -3.285154 -1.904671 0.411041 9 1 0 -1.228203 -2.398714 -0.904277 10 6 0 0.720214 -0.671540 -1.468573 11 6 0 0.171844 2.003698 -0.536034 12 1 0 -2.124851 2.224351 0.785382 13 1 0 -3.728086 0.369146 1.249465 14 1 0 0.092165 2.945664 -0.007024 15 16 0 2.031157 -0.306847 0.417617 16 8 0 1.749852 1.113041 0.530197 17 8 0 1.726367 -1.383495 1.301424 18 1 0 0.962395 1.992791 -1.278424 19 1 0 0.948311 -1.689370 -1.758963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457484 1.460575 0.000000 4 C 2.849513 2.498021 1.460245 0.000000 5 C 2.429941 2.823553 2.503898 1.459648 0.000000 6 C 1.448629 2.437516 2.861490 2.457261 1.353580 7 H 4.604347 3.445716 2.162521 2.791177 4.229095 8 H 1.090114 2.136623 3.457642 3.938694 3.392261 9 H 2.134526 1.089601 2.183450 3.472220 3.913055 10 C 3.696376 2.460949 1.374283 2.474520 3.772660 11 C 4.214400 3.761303 2.462815 1.368482 2.455802 12 H 3.433299 3.913760 3.476336 2.182394 1.090372 13 H 2.180872 3.397219 3.948276 3.457232 2.138022 14 H 4.862315 4.633505 3.452335 2.150920 2.710782 15 S 4.667610 3.762568 2.811060 3.169128 4.261962 16 O 4.867830 4.196962 3.002733 2.657089 3.703283 17 O 4.436190 3.663997 3.252333 3.821694 4.588061 18 H 4.923927 4.218298 2.778784 2.169925 3.457866 19 H 4.044758 2.698696 2.146719 3.463757 4.642782 6 7 8 9 10 6 C 0.000000 7 H 4.932189 0.000000 8 H 2.180181 5.557741 0.000000 9 H 3.438142 3.705608 2.491021 0.000000 10 C 4.229990 1.083723 4.593096 2.664187 0.000000 11 C 3.692111 2.695063 5.303124 4.634324 2.885695 12 H 2.134666 4.934390 4.305259 5.003164 4.643371 13 H 1.087816 6.014023 2.463612 4.306863 5.315838 14 H 4.053593 3.720162 5.925099 5.577706 3.951549 15 S 4.886289 2.545755 5.551238 4.092277 2.325787 16 O 4.661531 2.775796 5.871291 4.822753 2.870534 17 O 4.859716 3.624487 5.116614 3.824299 3.031849 18 H 4.614345 2.098446 6.007176 4.921790 2.682064 19 H 4.869999 1.800963 4.762089 2.443537 1.082744 11 12 13 14 15 11 C 0.000000 12 H 2.658878 0.000000 13 H 4.590122 2.495501 0.000000 14 H 1.083283 2.462388 4.776142 0.000000 15 S 3.115303 4.880022 5.858141 3.810360 0.000000 16 O 2.102433 4.038991 5.574812 2.528841 1.451858 17 O 4.155222 5.302332 5.729355 4.808770 1.425897 18 H 1.084542 3.720752 5.570194 1.811553 3.050761 19 H 3.967015 5.588849 5.929319 5.028501 2.796681 16 17 18 19 16 O 0.000000 17 O 2.613051 0.000000 18 H 2.159897 4.317241 0.000000 19 H 3.706242 3.172522 3.713412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.515923 -1.170513 -0.231489 2 6 0 1.428410 -1.401850 0.541288 3 6 0 0.489859 -0.335454 0.880702 4 6 0 0.762556 0.998395 0.352691 5 6 0 1.935488 1.173967 -0.498178 6 6 0 2.778394 0.149596 -0.767162 7 1 0 -1.244899 0.128181 2.085757 8 1 0 3.220188 -1.965546 -0.477014 9 1 0 1.215968 -2.393810 0.938922 10 6 0 -0.678253 -0.621392 1.545840 11 6 0 -0.129818 2.021462 0.525165 12 1 0 2.109326 2.172295 -0.900709 13 1 0 3.661174 0.280049 -1.389276 14 1 0 -0.058870 2.949172 -0.029652 15 16 0 -2.065504 -0.279576 -0.289367 16 8 0 -1.767232 1.132342 -0.448779 17 8 0 -1.817038 -1.381799 -1.159166 18 1 0 -0.886815 2.041369 1.301561 19 1 0 -0.909204 -1.628101 1.870697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576103 0.8107406 0.6888992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0649769289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000023 0.000113 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822058792E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012539 0.000008619 0.000005876 2 6 0.000006113 -0.000005639 -0.000003872 3 6 -0.000034437 -0.000005638 0.000035732 4 6 -0.000028067 0.000007788 0.000022014 5 6 0.000013384 0.000009511 -0.000006028 6 6 -0.000007377 -0.000015918 -0.000000926 7 1 0.000010292 0.000003662 0.000019769 8 1 0.000000536 0.000000322 0.000000969 9 1 0.000002463 -0.000000778 0.000003964 10 6 0.000034261 -0.000013113 -0.000062009 11 6 0.000047143 0.000004054 0.000018494 12 1 0.000002888 -0.000001127 0.000004213 13 1 -0.000002063 0.000000486 -0.000003357 14 1 -0.000004282 0.000004449 -0.000004745 15 16 -0.000020480 -0.000055205 -0.000024013 16 8 -0.000034098 0.000041631 -0.000028136 17 8 0.000002375 0.000004820 -0.000003812 18 1 -0.000000103 0.000001802 -0.000001621 19 1 0.000023992 0.000010273 0.000027490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062009 RMS 0.000019832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061067 RMS 0.000011442 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03689 0.00293 0.00836 0.00992 0.01174 Eigenvalues --- 0.01275 0.01490 0.01858 0.02000 0.02207 Eigenvalues --- 0.02363 0.02487 0.02820 0.03023 0.03444 Eigenvalues --- 0.04519 0.04771 0.05600 0.06435 0.06478 Eigenvalues --- 0.06764 0.08414 0.09919 0.10250 0.10947 Eigenvalues --- 0.11054 0.11139 0.11570 0.13700 0.14923 Eigenvalues --- 0.15051 0.15483 0.16550 0.25677 0.25734 Eigenvalues --- 0.26175 0.26253 0.26688 0.27179 0.27648 Eigenvalues --- 0.28039 0.29285 0.30918 0.38943 0.41537 Eigenvalues --- 0.47458 0.47787 0.51570 0.54662 0.59015 Eigenvalues --- 0.68769 Eigenvectors required to have negative eigenvalues: R17 R14 D20 R19 D29 1 -0.77320 -0.40937 -0.18893 0.16892 0.16212 D17 D32 R9 A22 A30 1 -0.14396 0.13603 0.10485 0.09814 0.09446 RFO step: Lambda0=6.674265594D-08 Lambda=-9.90819549D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020438 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00001 0.00001 2.55875 R2 2.73751 -0.00001 0.00000 0.00000 0.00000 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00000 0.00000 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75946 0.00002 0.00000 0.00012 0.00012 2.75958 R7 2.59702 0.00006 0.00000 0.00007 0.00007 2.59709 R8 2.75833 -0.00001 0.00000 0.00001 0.00001 2.75834 R9 2.58606 0.00002 0.00000 -0.00006 -0.00006 2.58600 R10 2.55790 0.00001 0.00000 0.00001 0.00001 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 -0.00001 -0.00001 2.04793 R14 4.39510 -0.00004 0.00000 0.00011 0.00011 4.39521 R15 2.04609 -0.00001 0.00000 -0.00005 -0.00005 2.04604 R16 2.04711 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97302 -0.00003 0.00000 0.00099 0.00099 3.97402 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.74361 0.00004 0.00000 -0.00007 -0.00007 2.74354 R20 2.69455 -0.00001 0.00000 -0.00003 -0.00003 2.69452 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12232 A5 2.11813 0.00000 0.00000 0.00001 0.00001 2.11814 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 A8 2.10220 0.00001 0.00000 0.00002 0.00002 2.10222 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06090 0.00000 0.00000 -0.00003 -0.00003 2.06087 A11 2.11243 0.00000 0.00000 0.00003 0.00003 2.11245 A12 2.10313 0.00000 0.00000 0.00002 0.00002 2.10316 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05759 0.00000 0.00000 -0.00001 -0.00001 2.05758 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 1.66544 -0.00001 0.00000 -0.00016 -0.00016 1.66528 A21 2.11761 0.00001 0.00000 0.00013 0.00013 2.11774 A22 1.55039 0.00000 0.00000 -0.00021 -0.00021 1.55018 A23 1.96285 0.00000 0.00000 0.00012 0.00012 1.96297 A24 1.81952 -0.00002 0.00000 -0.00034 -0.00034 1.81918 A25 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A26 1.70451 -0.00001 0.00000 -0.00016 -0.00016 1.70435 A27 2.16409 0.00000 0.00000 0.00005 0.00005 2.16415 A28 1.74763 0.00001 0.00000 0.00032 0.00032 1.74795 A29 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97861 A30 1.36513 0.00000 0.00000 -0.00039 -0.00039 1.36474 A31 1.67803 0.00000 0.00000 -0.00006 -0.00006 1.67797 A32 1.83775 0.00001 0.00000 0.00007 0.00007 1.83781 A33 2.27702 0.00000 0.00000 0.00008 0.00008 2.27710 A34 2.11812 0.00001 0.00000 -0.00006 -0.00006 2.11806 D1 -0.01453 0.00000 0.00000 -0.00011 -0.00011 -0.01463 D2 3.12861 0.00000 0.00000 -0.00013 -0.00013 3.12848 D3 3.13236 0.00000 0.00000 -0.00005 -0.00005 3.13230 D4 -0.00769 0.00000 0.00000 -0.00007 -0.00007 -0.00777 D5 0.00171 0.00000 0.00000 -0.00008 -0.00008 0.00163 D6 -3.13255 0.00000 0.00000 -0.00006 -0.00006 -3.13261 D7 3.13821 0.00000 0.00000 -0.00013 -0.00013 3.13808 D8 0.00395 0.00000 0.00000 -0.00011 -0.00011 0.00384 D9 0.00265 0.00000 0.00000 0.00018 0.00018 0.00282 D10 3.02084 0.00000 0.00000 0.00031 0.00031 3.02114 D11 -3.14043 0.00000 0.00000 0.00020 0.00020 -3.14023 D12 -0.12223 0.00000 0.00000 0.00033 0.00033 -0.12191 D13 0.02071 0.00000 0.00000 -0.00007 -0.00007 0.02063 D14 3.03852 0.00000 0.00000 0.00009 0.00009 3.03861 D15 -2.99599 0.00000 0.00000 -0.00021 -0.00021 -2.99620 D16 0.02182 0.00000 0.00000 -0.00004 -0.00004 0.02178 D17 2.79784 0.00002 0.00000 0.00054 0.00054 2.79837 D18 -1.87776 0.00001 0.00000 0.00018 0.00018 -1.87758 D19 0.04769 -0.00002 0.00000 -0.00030 -0.00030 0.04739 D20 -0.47219 0.00002 0.00000 0.00067 0.00067 -0.47152 D21 1.13540 0.00001 0.00000 0.00032 0.00032 1.13571 D22 3.06085 -0.00002 0.00000 -0.00016 -0.00016 3.06068 D23 -0.03409 0.00000 0.00000 -0.00010 -0.00010 -0.03419 D24 3.11824 0.00000 0.00000 -0.00012 -0.00012 3.11812 D25 -3.05259 0.00000 0.00000 -0.00027 -0.00027 -3.05285 D26 0.09974 0.00000 0.00000 -0.00029 -0.00029 0.09945 D27 -2.90554 0.00000 0.00000 -0.00021 -0.00021 -2.90575 D28 -1.03580 0.00000 0.00000 0.00008 0.00008 -1.03572 D29 0.37651 0.00000 0.00000 -0.00050 -0.00050 0.37602 D30 0.10929 0.00000 0.00000 -0.00004 -0.00004 0.10925 D31 1.97903 0.00001 0.00000 0.00025 0.00025 1.97927 D32 -2.89184 0.00000 0.00000 -0.00033 -0.00033 -2.89217 D33 0.02308 0.00000 0.00000 0.00018 0.00018 0.02326 D34 -3.12615 0.00000 0.00000 0.00016 0.00016 -3.12599 D35 -3.12972 0.00000 0.00000 0.00020 0.00020 -3.12952 D36 0.00424 0.00000 0.00000 0.00018 0.00018 0.00442 D37 -1.10990 0.00000 0.00000 -0.00040 -0.00040 -1.11030 D38 1.24490 0.00000 0.00000 -0.00030 -0.00030 1.24459 D39 1.03401 0.00000 0.00000 -0.00042 -0.00042 1.03359 D40 -2.89438 0.00000 0.00000 -0.00033 -0.00033 -2.89470 D41 3.00448 -0.00001 0.00000 -0.00038 -0.00038 3.00410 D42 -0.92391 0.00000 0.00000 -0.00029 -0.00029 -0.92420 D43 0.69758 0.00001 0.00000 -0.00033 -0.00033 0.69725 D44 2.87529 0.00000 0.00000 -0.00027 -0.00027 2.87501 D45 -1.45345 0.00000 0.00000 -0.00040 -0.00040 -1.45384 D46 0.24523 0.00001 0.00000 0.00040 0.00040 0.24563 D47 -1.78177 0.00000 0.00000 0.00032 0.00032 -1.78145 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.617090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3258 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,16) 2.1024 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8145 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6006 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3601 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4475 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5869 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0809 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0331 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5006 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9647 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2208 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8911 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8868 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7956 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.4227 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.33 -DE/DX = 0.0 ! ! A22 A(7,10,15) 88.8307 -DE/DX = 0.0 ! ! A23 A(7,10,19) 112.463 -DE/DX = 0.0 ! ! A24 A(15,10,19) 104.2507 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.2065 -DE/DX = 0.0 ! ! A26 A(4,11,16) 97.6614 -DE/DX = 0.0 ! ! A27 A(4,11,18) 123.9934 -DE/DX = 0.0 ! ! A28 A(14,11,16) 100.132 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.3681 -DE/DX = 0.0 ! ! A30 A(16,11,18) 78.2163 -DE/DX = 0.0 ! ! A31 A(10,15,16) 96.1439 -DE/DX = 0.0 ! ! A32 A(10,15,17) 105.2951 -DE/DX = 0.0 ! ! A33 A(16,15,17) 130.4635 -DE/DX = 0.0 ! ! A34 A(11,16,15) 121.3594 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8323 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2561 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4708 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4407 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0979 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4819 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8062 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2264 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1516 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0813 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9332 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0035 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1864 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0944 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6578 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2503 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3044 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -107.5878 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 2.7325 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -27.0544 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 65.0534 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 175.3737 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.9529 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.6621 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.9003 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 5.7147 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.4754 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -59.3471 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 21.5726 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 6.2617 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 113.39 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.6903 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.3222 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.1152 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.3197 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.2429 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -63.5927 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 71.3273 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 59.2445 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -165.8355 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 172.1441 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -52.936 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 39.9684 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 164.7417 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -83.2763 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 14.0505 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -102.0879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557590 -1.127002 0.178166 2 6 0 -1.441251 -1.394141 -0.540033 3 6 0 -0.471000 -0.351186 -0.862737 4 6 0 -0.744234 0.999258 -0.379043 5 6 0 -1.950256 1.213898 0.414690 6 6 0 -2.821175 0.209734 0.670290 7 1 0 1.322462 0.055664 -2.000483 8 1 0 -3.285154 -1.904671 0.411041 9 1 0 -1.228203 -2.398714 -0.904277 10 6 0 0.720214 -0.671540 -1.468573 11 6 0 0.171844 2.003698 -0.536034 12 1 0 -2.124851 2.224351 0.785382 13 1 0 -3.728086 0.369146 1.249465 14 1 0 0.092165 2.945664 -0.007024 15 16 0 2.031157 -0.306847 0.417617 16 8 0 1.749852 1.113041 0.530197 17 8 0 1.726367 -1.383495 1.301424 18 1 0 0.962395 1.992791 -1.278424 19 1 0 0.948311 -1.689370 -1.758963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457484 1.460575 0.000000 4 C 2.849513 2.498021 1.460245 0.000000 5 C 2.429941 2.823553 2.503898 1.459648 0.000000 6 C 1.448629 2.437516 2.861490 2.457261 1.353580 7 H 4.604347 3.445716 2.162521 2.791177 4.229095 8 H 1.090114 2.136623 3.457642 3.938694 3.392261 9 H 2.134526 1.089601 2.183450 3.472220 3.913055 10 C 3.696376 2.460949 1.374283 2.474520 3.772660 11 C 4.214400 3.761303 2.462815 1.368482 2.455802 12 H 3.433299 3.913760 3.476336 2.182394 1.090372 13 H 2.180872 3.397219 3.948276 3.457232 2.138022 14 H 4.862315 4.633505 3.452335 2.150920 2.710782 15 S 4.667610 3.762568 2.811060 3.169128 4.261962 16 O 4.867830 4.196962 3.002733 2.657089 3.703283 17 O 4.436190 3.663997 3.252333 3.821694 4.588061 18 H 4.923927 4.218298 2.778784 2.169925 3.457866 19 H 4.044758 2.698696 2.146719 3.463757 4.642782 6 7 8 9 10 6 C 0.000000 7 H 4.932189 0.000000 8 H 2.180181 5.557741 0.000000 9 H 3.438142 3.705608 2.491021 0.000000 10 C 4.229990 1.083723 4.593096 2.664187 0.000000 11 C 3.692111 2.695063 5.303124 4.634324 2.885695 12 H 2.134666 4.934390 4.305259 5.003164 4.643371 13 H 1.087816 6.014023 2.463612 4.306863 5.315838 14 H 4.053593 3.720162 5.925099 5.577706 3.951549 15 S 4.886289 2.545755 5.551238 4.092277 2.325787 16 O 4.661531 2.775796 5.871291 4.822753 2.870534 17 O 4.859716 3.624487 5.116614 3.824299 3.031849 18 H 4.614345 2.098446 6.007176 4.921790 2.682064 19 H 4.869999 1.800963 4.762089 2.443537 1.082744 11 12 13 14 15 11 C 0.000000 12 H 2.658878 0.000000 13 H 4.590122 2.495501 0.000000 14 H 1.083283 2.462388 4.776142 0.000000 15 S 3.115303 4.880022 5.858141 3.810360 0.000000 16 O 2.102433 4.038991 5.574812 2.528841 1.451858 17 O 4.155222 5.302332 5.729355 4.808770 1.425897 18 H 1.084542 3.720752 5.570194 1.811553 3.050761 19 H 3.967015 5.588849 5.929319 5.028501 2.796681 16 17 18 19 16 O 0.000000 17 O 2.613051 0.000000 18 H 2.159897 4.317241 0.000000 19 H 3.706242 3.172522 3.713412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.515923 -1.170513 -0.231489 2 6 0 1.428410 -1.401850 0.541288 3 6 0 0.489859 -0.335454 0.880702 4 6 0 0.762556 0.998395 0.352691 5 6 0 1.935488 1.173967 -0.498178 6 6 0 2.778394 0.149596 -0.767162 7 1 0 -1.244899 0.128181 2.085757 8 1 0 3.220188 -1.965546 -0.477014 9 1 0 1.215968 -2.393810 0.938922 10 6 0 -0.678253 -0.621392 1.545840 11 6 0 -0.129818 2.021462 0.525165 12 1 0 2.109326 2.172295 -0.900709 13 1 0 3.661174 0.280049 -1.389276 14 1 0 -0.058870 2.949172 -0.029652 15 16 0 -2.065504 -0.279576 -0.289367 16 8 0 -1.767232 1.132342 -0.448779 17 8 0 -1.817038 -1.381799 -1.159166 18 1 0 -0.886815 2.041369 1.301561 19 1 0 -0.909204 -1.628101 1.870697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576103 0.8107406 0.6888992 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49621 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 1 1 C 1S 0.01746 0.28027 -0.16916 0.37495 -0.15791 2 1PX -0.00949 -0.07618 0.03868 -0.01538 0.08765 3 1PY 0.00541 0.07247 -0.03894 0.06649 0.07892 4 1PZ 0.00376 0.03011 -0.01484 -0.00702 -0.07869 5 2 C 1S 0.03680 0.30308 -0.16211 0.15005 -0.36705 6 1PX -0.01454 0.00720 -0.01901 0.15421 0.04006 7 1PY 0.01571 0.10464 -0.04549 -0.00645 -0.01962 8 1PZ 0.00064 -0.03301 0.02461 -0.09606 -0.01962 9 3 C 1S 0.09727 0.38058 -0.12651 -0.27193 -0.31001 10 1PX -0.03425 0.03688 -0.04711 0.15043 0.04019 11 1PY 0.00678 0.03574 0.01153 -0.08258 0.18565 12 1PZ -0.00918 -0.04395 0.02567 -0.06011 -0.06054 13 4 C 1S 0.06822 0.38394 -0.10938 -0.27890 0.29202 14 1PX -0.02354 0.01064 -0.04872 0.16614 0.03745 15 1PY -0.01772 -0.05943 0.03620 -0.04581 0.19160 16 1PZ 0.00482 -0.00588 0.01388 -0.08310 -0.08854 17 5 C 1S 0.02356 0.30734 -0.15123 0.14488 0.38240 18 1PX -0.01037 -0.03227 -0.00483 0.13183 -0.03103 19 1PY -0.00768 -0.09038 0.05323 -0.10971 0.01346 20 1PZ 0.00674 0.04646 -0.01379 -0.05442 0.01745 21 6 C 1S 0.01506 0.27701 -0.16382 0.36626 0.17678 22 1PX -0.00851 -0.09261 0.04622 -0.03899 -0.04932 23 1PY -0.00031 -0.00297 0.00637 -0.04772 0.13495 24 1PZ 0.00494 0.06173 -0.03267 0.03949 -0.00467 25 7 H 1S 0.04546 0.07303 0.00806 -0.13942 -0.09547 26 8 H 1S 0.00366 0.08046 -0.05194 0.14334 -0.06409 27 9 H 1S 0.01327 0.09191 -0.05026 0.03756 -0.16768 28 10 C 1S 0.09887 0.18263 -0.02655 -0.30860 -0.30690 29 1PX -0.00115 0.08349 -0.03492 -0.07197 -0.09608 30 1PY 0.01574 0.03648 0.01518 -0.05438 0.02747 31 1PZ -0.04585 -0.04850 0.01268 0.04134 0.04124 32 11 C 1S 0.04411 0.20573 -0.00339 -0.33849 0.31398 33 1PX -0.00053 0.05327 -0.03961 -0.04414 0.08909 34 1PY -0.02950 -0.08542 0.00436 0.08564 -0.03163 35 1PZ -0.00118 -0.00998 0.00105 -0.01454 -0.04008 36 12 H 1S 0.00664 0.09600 -0.04532 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04969 0.13847 0.07088 38 14 H 1S 0.01080 0.06886 -0.00165 -0.11761 0.14626 39 15 S 1S 0.62509 -0.05913 0.05834 0.03924 -0.00588 40 1PX 0.12199 0.02337 0.01401 -0.03444 -0.01737 41 1PY 0.01086 0.16688 0.42128 0.08148 -0.00056 42 1PZ -0.18346 0.09978 0.09852 -0.05419 -0.04740 43 1D 0 -0.02555 -0.00851 -0.03375 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02973 -0.05370 -0.00610 0.00756 46 1D+2 -0.08187 0.00797 -0.02462 -0.01971 -0.00525 47 1D-2 0.00389 0.01387 0.03386 0.00482 0.00161 48 16 O 1S 0.39516 0.16871 0.59380 0.15453 0.03061 49 1PX -0.02485 0.01497 -0.04286 -0.05878 0.02203 50 1PY -0.23577 -0.03155 -0.17857 -0.06513 0.01471 51 1PZ 0.00743 0.03341 0.04029 -0.03088 0.00266 52 17 O 1S 0.47504 -0.28159 -0.47913 -0.02382 0.05901 53 1PX -0.02956 0.02663 0.03271 -0.00837 -0.00905 54 1PY 0.22476 -0.07522 -0.09057 0.00981 0.01409 55 1PZ 0.14913 -0.05979 -0.10125 -0.01354 -0.00148 56 18 H 1S 0.02622 0.08192 0.01774 -0.15045 0.09583 57 19 H 1S 0.03501 0.05694 -0.01689 -0.10549 -0.14020 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 1 1 C 1S 0.30196 0.27562 0.10351 -0.14671 0.19186 2 1PX -0.08455 0.16798 0.14109 -0.00149 0.04895 3 1PY -0.14295 0.05071 0.14544 0.10897 -0.12681 4 1PZ 0.09580 -0.12553 -0.13066 -0.02706 0.00515 5 2 C 1S 0.28024 -0.19861 -0.29887 0.04886 -0.12709 6 1PX 0.16269 0.12114 0.01989 -0.15539 0.18487 7 1PY -0.05306 -0.07505 0.18800 0.06589 -0.06194 8 1PZ -0.08806 -0.06444 -0.06078 0.09164 -0.09876 9 3 C 1S -0.13621 -0.18334 0.20350 0.16184 -0.13086 10 1PX 0.14823 -0.22233 0.01391 0.04679 -0.09441 11 1PY 0.01983 -0.00047 0.30604 -0.09987 0.13126 12 1PZ -0.08512 0.12752 -0.08081 0.02861 0.05404 13 4 C 1S 0.10877 -0.19999 0.21734 -0.14597 0.16047 14 1PX -0.13710 -0.17438 -0.10156 -0.08217 0.11976 15 1PY 0.14113 0.14440 -0.25722 -0.06347 0.03454 16 1PZ 0.04175 0.06554 0.14587 0.06736 -0.08919 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07358 0.10646 18 1PX -0.13931 0.14444 -0.05280 0.15101 -0.18574 19 1PY 0.06889 -0.04309 -0.17303 -0.07635 0.08883 20 1PZ 0.07019 -0.08822 0.08587 -0.08115 0.10141 21 6 C 1S -0.26357 0.30227 0.10909 0.16772 -0.18832 22 1PX 0.03386 0.11958 0.06550 0.05359 -0.07101 23 1PY -0.20571 -0.15389 -0.22697 0.06311 -0.09176 24 1PZ 0.03401 -0.03773 0.02121 -0.05285 0.07415 25 7 H 1S -0.13514 0.20960 -0.07437 -0.10498 0.18004 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16358 27 9 H 1S 0.11608 -0.07445 -0.25269 0.02447 -0.06671 28 10 C 1S -0.33194 0.31799 -0.16507 -0.09033 0.23977 29 1PX -0.02965 -0.09544 0.07798 0.16672 -0.10612 30 1PY 0.00324 0.02333 0.14306 -0.01670 0.00492 31 1PZ 0.01041 0.05891 -0.08023 -0.02336 0.13814 32 11 C 1S 0.36732 0.27441 -0.15001 0.12065 -0.20911 33 1PX 0.01723 -0.09136 0.02578 -0.14438 0.10425 34 1PY -0.00267 0.05760 -0.17514 0.07421 -0.11817 35 1PZ -0.00291 0.05004 0.04923 0.02345 -0.07170 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04262 0.05752 37 13 H 1S -0.12722 0.19356 0.05819 0.12449 -0.15391 38 14 H 1S 0.16779 0.13579 -0.17391 0.08557 -0.13448 39 15 S 1S -0.04025 0.03297 -0.00678 -0.41636 -0.31012 40 1PX -0.01673 0.03056 0.00519 0.01561 0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00276 -0.00062 42 1PZ -0.05378 0.07899 -0.02592 -0.08780 -0.00342 43 1D 0 -0.00178 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00823 0.00404 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05729 -0.05197 -0.03171 0.41803 0.29723 49 1PX 0.03527 0.04912 -0.00436 0.07438 0.01832 50 1PY 0.03721 0.03398 -0.03257 0.25312 0.15717 51 1PZ 0.00901 0.05788 -0.01114 -0.02180 -0.04158 52 17 O 1S 0.06573 -0.01846 -0.00145 0.40033 0.31360 53 1PX -0.00669 0.00849 0.00028 0.03159 0.03585 54 1PY 0.00565 -0.00716 0.00764 -0.14184 -0.15206 55 1PZ -0.01139 0.02218 -0.01042 -0.13653 -0.11191 56 18 H 1S 0.15468 0.19281 -0.06939 0.12467 -0.16435 57 19 H 1S -0.14837 0.15595 -0.17928 -0.06042 0.15027 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03722 -0.02566 0.18475 -0.01441 -0.02114 2 1PX 0.25917 -0.12179 0.10280 -0.04064 0.13836 3 1PY -0.22769 -0.24830 -0.12718 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6 C 1S 1.10590 22 1PX 1.06238 23 1PY 0.98571 24 1PZ 1.05512 25 7 H 1S 0.82668 26 8 H 1S 0.85746 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09160 30 1PY 1.17045 31 1PZ 1.13964 32 11 C 1S 1.13725 33 1PX 0.94288 34 1PY 1.02691 35 1PZ 0.99419 36 12 H 1S 0.85649 37 13 H 1S 0.84639 38 14 H 1S 0.85258 39 15 S 1S 1.87476 40 1PX 0.83048 41 1PY 0.77143 42 1PZ 0.85475 43 1D 0 0.07086 44 1D+1 0.01595 45 1D-1 0.12722 46 1D+2 0.18484 47 1D-2 0.07812 48 16 O 1S 1.88458 49 1PX 1.62487 50 1PY 1.42178 51 1PZ 1.71422 52 17 O 1S 1.87482 53 1PX 1.64455 54 1PY 1.47319 55 1PZ 1.62937 56 18 H 1S 0.84890 57 19 H 1S 0.82640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142136 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209113 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846393 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852578 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808405 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645456 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621930 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848895 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826398 Mulliken charges: 1 1 C -0.058248 2 C -0.243074 3 C 0.191694 4 C -0.142136 5 C -0.079198 6 C -0.209113 7 H 0.173324 8 H 0.142541 9 H 0.161783 10 C -0.529795 11 C -0.101230 12 H 0.143506 13 H 0.153607 14 H 0.147422 15 S 1.191595 16 O -0.645456 17 O -0.621930 18 H 0.151105 19 H 0.173602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084293 2 C -0.081290 3 C 0.191694 4 C -0.142136 5 C 0.064308 6 C -0.055505 10 C -0.182869 11 C 0.197297 15 S 1.191595 16 O -0.645456 17 O -0.621930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3990 Z= 2.4972 Tot= 2.8951 N-N= 3.410649769289D+02 E-N=-6.107101770620D+02 KE=-3.438858721174D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166851 -0.910246 2 O -1.097440 -1.073460 3 O -1.081520 -0.901347 4 O -1.015900 -1.014802 5 O -0.989767 -1.004424 6 O -0.902933 -0.910536 7 O -0.846323 -0.860952 8 O -0.773043 -0.778215 9 O -0.746406 -0.663246 10 O -0.713347 -0.678529 11 O -0.633000 -0.623527 12 O -0.610602 -0.581168 13 O -0.591266 -0.608782 14 O -0.564108 -0.457098 15 O -0.542230 -0.411907 16 O -0.534577 -0.438510 17 O -0.527139 -0.524056 18 O -0.517149 -0.439522 19 O -0.510298 -0.510753 20 O -0.496214 -0.483937 21 O -0.478642 -0.444131 22 O -0.454132 -0.442649 23 O -0.439613 -0.332795 24 O -0.433490 -0.429742 25 O -0.424428 -0.287598 26 O -0.399854 -0.381503 27 O -0.378252 -0.372098 28 O -0.341868 -0.293144 29 O -0.310610 -0.335617 30 V -0.035461 -0.293159 31 V -0.008139 -0.172524 32 V 0.022682 -0.138757 33 V 0.031831 -0.272309 34 V 0.045137 -0.197257 35 V 0.093213 -0.224195 36 V 0.104187 -0.046769 37 V 0.140934 -0.216687 38 V 0.143112 -0.210915 39 V 0.158677 -0.229698 40 V 0.169289 -0.198202 41 V 0.181688 -0.213918 42 V 0.187307 -0.207636 43 V 0.193702 -0.211949 44 V 0.206814 -0.223400 45 V 0.208162 -0.236812 46 V 0.212818 -0.253430 47 V 0.214344 -0.248325 48 V 0.214694 -0.242182 49 V 0.223193 -0.221069 50 V 0.224983 -0.220793 51 V 0.226762 -0.233538 52 V 0.233141 -0.242259 53 V 0.284549 -0.064581 54 V 0.293988 -0.120915 55 V 0.300031 -0.096034 56 V 0.305180 -0.103160 57 V 0.335958 -0.038820 Total kinetic energy from orbitals=-3.438858721174D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|MW4015|16-Nov-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-2.5575896971,-1.1270 023613,0.1781661322|C,-1.4412507982,-1.3941410035,-0.5400328887|C,-0.4 709996153,-0.3511858355,-0.8627366265|C,-0.7442335796,0.999257902,-0.3 790426467|C,-1.9502556835,1.2138981029,0.4146900195|C,-2.8211749372,0. 2097335217,0.6702900856|H,1.3224619459,0.0556644535,-2.0004825941|H,-3 .2851535203,-1.9046706806,0.4110411015|H,-1.228202962,-2.3987138976,-0 .9042766033|C,0.7202139888,-0.6715397923,-1.4685734844|C,0.1718437925, 2.0036975946,-0.5360341162|H,-2.1248505363,2.2243510401,0.7853822477|H ,-3.7280862455,0.3691455126,1.2494650661|H,0.092164781,2.9456640241,-0 .0070236121|S,2.0311568575,-0.3068474344,0.417617242|O,1.7498516866,1. 1130413871,0.5301965279|O,1.7263665752,-1.3834950451,1.3014237967|H,0. 9623946524,1.9927909128,-1.2784237988|H,0.9483112952,-1.689370401,-1.7 589628483||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=4.595 e-009|RMSF=1.983e-005|Dipole=-0.1181264,0.5289041,-1.0018265|PG=C01 [X (C8H8O2S1)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:45:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5575896971,-1.1270023613,0.1781661322 C,0,-1.4412507982,-1.3941410035,-0.5400328887 C,0,-0.4709996153,-0.3511858355,-0.8627366265 C,0,-0.7442335796,0.999257902,-0.3790426467 C,0,-1.9502556835,1.2138981029,0.4146900195 C,0,-2.8211749372,0.2097335217,0.6702900856 H,0,1.3224619459,0.0556644535,-2.0004825941 H,0,-3.2851535203,-1.9046706806,0.4110411015 H,0,-1.228202962,-2.3987138976,-0.9042766033 C,0,0.7202139888,-0.6715397923,-1.4685734844 C,0,0.1718437925,2.0036975946,-0.5360341162 H,0,-2.1248505363,2.2243510401,0.7853822477 H,0,-3.7280862455,0.3691455126,1.2494650661 H,0,0.092164781,2.9456640241,-0.0070236121 S,0,2.0311568575,-0.3068474344,0.417617242 O,0,1.7498516866,1.1130413871,0.5301965279 O,0,1.7263665752,-1.3834950451,1.3014237967 H,0,0.9623946524,1.9927909128,-1.2784237988 H,0,0.9483112952,-1.689370401,-1.7589628483 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4602 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3258 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.1024 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8145 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6629 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6006 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3601 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0393 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4475 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5869 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0809 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0331 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5006 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9647 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2208 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8911 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8868 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7956 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.4227 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.33 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 88.8307 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 112.463 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 104.2507 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.2065 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 97.6614 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 123.9934 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 100.132 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 113.3681 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 78.2163 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 96.1439 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 105.2951 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 130.4635 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 121.3594 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2561 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4708 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4407 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0979 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4819 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8062 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2264 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1516 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0813 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9332 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0035 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1864 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0944 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6578 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2503 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3044 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -107.5878 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 2.7325 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -27.0544 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 65.0534 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 175.3737 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.9529 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.6621 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.9003 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.7147 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -166.4754 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -59.3471 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 21.5726 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 6.2617 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 113.39 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -165.6903 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3222 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.1152 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.3197 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.2429 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -63.5927 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 71.3273 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 59.2445 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -165.8355 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 172.1441 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -52.936 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 39.9684 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 164.7417 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -83.2763 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 14.0505 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -102.0879 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557590 -1.127002 0.178166 2 6 0 -1.441251 -1.394141 -0.540033 3 6 0 -0.471000 -0.351186 -0.862737 4 6 0 -0.744234 0.999258 -0.379043 5 6 0 -1.950256 1.213898 0.414690 6 6 0 -2.821175 0.209734 0.670290 7 1 0 1.322462 0.055664 -2.000483 8 1 0 -3.285154 -1.904671 0.411041 9 1 0 -1.228203 -2.398714 -0.904277 10 6 0 0.720214 -0.671540 -1.468573 11 6 0 0.171844 2.003698 -0.536034 12 1 0 -2.124851 2.224351 0.785382 13 1 0 -3.728086 0.369146 1.249465 14 1 0 0.092165 2.945664 -0.007024 15 16 0 2.031157 -0.306847 0.417617 16 8 0 1.749852 1.113041 0.530197 17 8 0 1.726367 -1.383495 1.301424 18 1 0 0.962395 1.992791 -1.278424 19 1 0 0.948311 -1.689370 -1.758963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457484 1.460575 0.000000 4 C 2.849513 2.498021 1.460245 0.000000 5 C 2.429941 2.823553 2.503898 1.459648 0.000000 6 C 1.448629 2.437516 2.861490 2.457261 1.353580 7 H 4.604347 3.445716 2.162521 2.791177 4.229095 8 H 1.090114 2.136623 3.457642 3.938694 3.392261 9 H 2.134526 1.089601 2.183450 3.472220 3.913055 10 C 3.696376 2.460949 1.374283 2.474520 3.772660 11 C 4.214400 3.761303 2.462815 1.368482 2.455802 12 H 3.433299 3.913760 3.476336 2.182394 1.090372 13 H 2.180872 3.397219 3.948276 3.457232 2.138022 14 H 4.862315 4.633505 3.452335 2.150920 2.710782 15 S 4.667610 3.762568 2.811060 3.169128 4.261962 16 O 4.867830 4.196962 3.002733 2.657089 3.703283 17 O 4.436190 3.663997 3.252333 3.821694 4.588061 18 H 4.923927 4.218298 2.778784 2.169925 3.457866 19 H 4.044758 2.698696 2.146719 3.463757 4.642782 6 7 8 9 10 6 C 0.000000 7 H 4.932189 0.000000 8 H 2.180181 5.557741 0.000000 9 H 3.438142 3.705608 2.491021 0.000000 10 C 4.229990 1.083723 4.593096 2.664187 0.000000 11 C 3.692111 2.695063 5.303124 4.634324 2.885695 12 H 2.134666 4.934390 4.305259 5.003164 4.643371 13 H 1.087816 6.014023 2.463612 4.306863 5.315838 14 H 4.053593 3.720162 5.925099 5.577706 3.951549 15 S 4.886289 2.545755 5.551238 4.092277 2.325787 16 O 4.661531 2.775796 5.871291 4.822753 2.870534 17 O 4.859716 3.624487 5.116614 3.824299 3.031849 18 H 4.614345 2.098446 6.007176 4.921790 2.682064 19 H 4.869999 1.800963 4.762089 2.443537 1.082744 11 12 13 14 15 11 C 0.000000 12 H 2.658878 0.000000 13 H 4.590122 2.495501 0.000000 14 H 1.083283 2.462388 4.776142 0.000000 15 S 3.115303 4.880022 5.858141 3.810360 0.000000 16 O 2.102433 4.038991 5.574812 2.528841 1.451858 17 O 4.155222 5.302332 5.729355 4.808770 1.425897 18 H 1.084542 3.720752 5.570194 1.811553 3.050761 19 H 3.967015 5.588849 5.929319 5.028501 2.796681 16 17 18 19 16 O 0.000000 17 O 2.613051 0.000000 18 H 2.159897 4.317241 0.000000 19 H 3.706242 3.172522 3.713412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 2.515923 -1.170513 -0.231489 2 6 0 1.428410 -1.401850 0.541288 3 6 0 0.489859 -0.335454 0.880702 4 6 0 0.762556 0.998395 0.352691 5 6 0 1.935488 1.173967 -0.498178 6 6 0 2.778394 0.149596 -0.767162 7 1 0 -1.244899 0.128181 2.085757 8 1 0 3.220188 -1.965546 -0.477014 9 1 0 1.215968 -2.393810 0.938922 10 6 0 -0.678253 -0.621392 1.545840 11 6 0 -0.129818 2.021462 0.525165 12 1 0 2.109326 2.172295 -0.900709 13 1 0 3.661174 0.280049 -1.389276 14 1 0 -0.058870 2.949172 -0.029652 15 16 0 -2.065504 -0.279576 -0.289367 16 8 0 -1.767232 1.132342 -0.448779 17 8 0 -1.817038 -1.381799 -1.159166 18 1 0 -0.886815 2.041369 1.301561 19 1 0 -0.909204 -1.628101 1.870697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576103 0.8107406 0.6888992 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754404808354 -2.211949777725 -0.437450839984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.699302815335 -2.649113417579 1.022885426359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925698556350 -0.633916875489 1.664285462618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441022530927 1.886693761355 0.666488782807 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.657542528342 2.218475190617 -0.941419297711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250404392423 0.282695603521 -1.449726114807 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352517469798 0.242226819096 3.941509098866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.085273020210 -3.714342718605 -0.901425642401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.297845609787 -4.523646187699 1.774305933134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281712996330 -1.174260397829 2.921215024094 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.245319842515 3.820008809919 0.992417671520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.986049175579 4.105042546893 -1.702094064476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.918616765087 0.529215309732 -2.625350864174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.111248789986 5.573127497160 -0.056033657964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903236013643 -0.528321527307 -0.546824103042 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339584271122 2.139816984252 -0.848069730631 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433705077356 -2.611221990118 -2.190505448276 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675836923972 3.857628689434 2.459594072826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.718147138117 -3.076664852906 3.535105514732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0649769289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3com\e3\2endoTSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822058485E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49621 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03183 0.04514 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15868 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16685 -1.09744 -1.08152 -1.01590 -0.98977 1 1 C 1S 0.01746 0.28027 -0.16916 0.37495 -0.15791 2 1PX -0.00949 -0.07618 0.03868 -0.01538 0.08765 3 1PY 0.00541 0.07247 -0.03894 0.06649 0.07892 4 1PZ 0.00376 0.03011 -0.01484 -0.00702 -0.07869 5 2 C 1S 0.03680 0.30308 -0.16211 0.15005 -0.36705 6 1PX -0.01454 0.00720 -0.01901 0.15421 0.04006 7 1PY 0.01571 0.10464 -0.04549 -0.00645 -0.01962 8 1PZ 0.00064 -0.03301 0.02461 -0.09606 -0.01962 9 3 C 1S 0.09727 0.38058 -0.12651 -0.27193 -0.31001 10 1PX -0.03425 0.03688 -0.04711 0.15043 0.04019 11 1PY 0.00678 0.03574 0.01153 -0.08258 0.18565 12 1PZ -0.00918 -0.04395 0.02567 -0.06011 -0.06054 13 4 C 1S 0.06822 0.38394 -0.10938 -0.27890 0.29202 14 1PX -0.02354 0.01064 -0.04872 0.16614 0.03745 15 1PY -0.01772 -0.05943 0.03620 -0.04581 0.19160 16 1PZ 0.00482 -0.00588 0.01388 -0.08310 -0.08854 17 5 C 1S 0.02356 0.30734 -0.15123 0.14488 0.38240 18 1PX -0.01037 -0.03227 -0.00483 0.13183 -0.03103 19 1PY -0.00768 -0.09038 0.05323 -0.10971 0.01346 20 1PZ 0.00674 0.04646 -0.01379 -0.05442 0.01745 21 6 C 1S 0.01506 0.27701 -0.16382 0.36626 0.17678 22 1PX -0.00851 -0.09261 0.04622 -0.03899 -0.04932 23 1PY -0.00031 -0.00297 0.00637 -0.04772 0.13495 24 1PZ 0.00494 0.06173 -0.03267 0.03949 -0.00467 25 7 H 1S 0.04546 0.07303 0.00806 -0.13942 -0.09547 26 8 H 1S 0.00366 0.08046 -0.05194 0.14334 -0.06409 27 9 H 1S 0.01327 0.09191 -0.05026 0.03756 -0.16768 28 10 C 1S 0.09887 0.18263 -0.02655 -0.30860 -0.30690 29 1PX -0.00115 0.08349 -0.03492 -0.07197 -0.09608 30 1PY 0.01574 0.03648 0.01518 -0.05438 0.02747 31 1PZ -0.04585 -0.04850 0.01268 0.04134 0.04124 32 11 C 1S 0.04411 0.20573 -0.00339 -0.33849 0.31398 33 1PX -0.00053 0.05327 -0.03961 -0.04414 0.08909 34 1PY -0.02950 -0.08542 0.00436 0.08564 -0.03163 35 1PZ -0.00118 -0.00998 0.00105 -0.01454 -0.04008 36 12 H 1S 0.00664 0.09600 -0.04532 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04969 0.13847 0.07088 38 14 H 1S 0.01080 0.06886 -0.00165 -0.11761 0.14626 39 15 S 1S 0.62509 -0.05913 0.05834 0.03924 -0.00588 40 1PX 0.12199 0.02337 0.01401 -0.03444 -0.01737 41 1PY 0.01086 0.16688 0.42128 0.08148 -0.00056 42 1PZ -0.18346 0.09978 0.09852 -0.05419 -0.04740 43 1D 0 -0.02555 -0.00851 -0.03375 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02973 -0.05370 -0.00610 0.00756 46 1D+2 -0.08187 0.00797 -0.02462 -0.01971 -0.00525 47 1D-2 0.00389 0.01387 0.03386 0.00482 0.00161 48 16 O 1S 0.39516 0.16871 0.59380 0.15453 0.03061 49 1PX -0.02485 0.01497 -0.04286 -0.05878 0.02203 50 1PY -0.23577 -0.03155 -0.17857 -0.06513 0.01471 51 1PZ 0.00743 0.03341 0.04029 -0.03088 0.00266 52 17 O 1S 0.47504 -0.28159 -0.47913 -0.02382 0.05901 53 1PX -0.02956 0.02663 0.03271 -0.00837 -0.00905 54 1PY 0.22476 -0.07522 -0.09057 0.00981 0.01409 55 1PZ 0.14913 -0.05979 -0.10125 -0.01354 -0.00148 56 18 H 1S 0.02622 0.08192 0.01774 -0.15045 0.09583 57 19 H 1S 0.03501 0.05694 -0.01689 -0.10549 -0.14020 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77304 -0.74641 -0.71335 1 1 C 1S 0.30196 0.27562 0.10351 -0.14671 0.19186 2 1PX -0.08455 0.16798 0.14109 -0.00149 0.04895 3 1PY -0.14295 0.05071 0.14544 0.10897 -0.12681 4 1PZ 0.09580 -0.12553 -0.13066 -0.02706 0.00515 5 2 C 1S 0.28024 -0.19861 -0.29887 0.04886 -0.12709 6 1PX 0.16269 0.12114 0.01989 -0.15539 0.18487 7 1PY -0.05306 -0.07505 0.18800 0.06589 -0.06194 8 1PZ -0.08806 -0.06444 -0.06078 0.09164 -0.09876 9 3 C 1S -0.13621 -0.18334 0.20350 0.16184 -0.13086 10 1PX 0.14823 -0.22233 0.01391 0.04679 -0.09441 11 1PY 0.01983 -0.00047 0.30604 -0.09987 0.13126 12 1PZ -0.08512 0.12752 -0.08081 0.02861 0.05404 13 4 C 1S 0.10877 -0.19999 0.21734 -0.14597 0.16047 14 1PX -0.13710 -0.17438 -0.10156 -0.08217 0.11976 15 1PY 0.14113 0.14440 -0.25722 -0.06347 0.03454 16 1PZ 0.04175 0.06554 0.14587 0.06736 -0.08919 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07358 0.10646 18 1PX -0.13931 0.14444 -0.05280 0.15101 -0.18574 19 1PY 0.06889 -0.04309 -0.17303 -0.07635 0.08883 20 1PZ 0.07019 -0.08822 0.08587 -0.08115 0.10141 21 6 C 1S -0.26357 0.30227 0.10909 0.16772 -0.18832 22 1PX 0.03386 0.11958 0.06550 0.05359 -0.07101 23 1PY -0.20571 -0.15389 -0.22697 0.06311 -0.09176 24 1PZ 0.03401 -0.03773 0.02121 -0.05285 0.07415 25 7 H 1S -0.13514 0.20960 -0.07437 -0.10498 0.18004 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16358 27 9 H 1S 0.11608 -0.07445 -0.25269 0.02447 -0.06671 28 10 C 1S -0.33194 0.31799 -0.16507 -0.09033 0.23977 29 1PX -0.02965 -0.09544 0.07798 0.16672 -0.10612 30 1PY 0.00324 0.02333 0.14306 -0.01670 0.00492 31 1PZ 0.01041 0.05891 -0.08023 -0.02336 0.13814 32 11 C 1S 0.36732 0.27441 -0.15001 0.12065 -0.20911 33 1PX 0.01723 -0.09136 0.02578 -0.14438 0.10425 34 1PY -0.00267 0.05760 -0.17514 0.07421 -0.11817 35 1PZ -0.00291 0.05004 0.04923 0.02345 -0.07170 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04262 0.05752 37 13 H 1S -0.12722 0.19356 0.05819 0.12449 -0.15391 38 14 H 1S 0.16779 0.13579 -0.17391 0.08557 -0.13448 39 15 S 1S -0.04025 0.03297 -0.00678 -0.41636 -0.31012 40 1PX -0.01673 0.03056 0.00519 0.01561 0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00276 -0.00062 42 1PZ -0.05378 0.07899 -0.02592 -0.08780 -0.00342 43 1D 0 -0.00178 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00823 0.00404 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05729 -0.05197 -0.03171 0.41803 0.29723 49 1PX 0.03527 0.04912 -0.00436 0.07438 0.01832 50 1PY 0.03721 0.03398 -0.03257 0.25312 0.15717 51 1PZ 0.00901 0.05788 -0.01114 -0.02180 -0.04158 52 17 O 1S 0.06573 -0.01846 -0.00145 0.40033 0.31360 53 1PX -0.00669 0.00849 0.00028 0.03159 0.03585 54 1PY 0.00565 -0.00716 0.00764 -0.14184 -0.15206 55 1PZ -0.01139 0.02218 -0.01042 -0.13653 -0.11191 56 18 H 1S 0.15468 0.19281 -0.06939 0.12467 -0.16435 57 19 H 1S -0.14837 0.15595 -0.17928 -0.06042 0.15027 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03722 -0.02566 0.18475 -0.01441 -0.02114 2 1PX 0.25917 -0.12179 0.10280 -0.04064 0.13836 3 1PY -0.22769 -0.24830 -0.12718 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77143 42 1PZ 0.00000 0.85475 43 1D 0 0.00000 0.00000 0.07086 44 1D+1 0.00000 0.00000 0.00000 0.01595 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12722 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18484 47 1D-2 0.00000 0.07812 48 16 O 1S 0.00000 0.00000 1.88458 49 1PX 0.00000 0.00000 0.00000 1.62487 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42178 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.71422 52 17 O 1S 0.00000 1.87482 53 1PX 0.00000 0.00000 1.64455 54 1PY 0.00000 0.00000 0.00000 1.47319 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62937 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84890 57 19 H 1S 0.00000 0.82640 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00993 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01258 7 1PY 1.06608 8 1PZ 1.05183 9 3 C 1S 1.09039 10 1PX 0.90024 11 1PY 0.93291 12 1PZ 0.88477 13 4 C 1S 1.08719 14 1PX 1.00774 15 1PY 0.98698 16 1PZ 1.06022 17 5 C 1S 1.10926 18 1PX 0.96204 19 1PY 1.04599 20 1PZ 0.96190 21 6 C 1S 1.10590 22 1PX 1.06238 23 1PY 0.98571 24 1PZ 1.05512 25 7 H 1S 0.82668 26 8 H 1S 0.85746 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09160 30 1PY 1.17045 31 1PZ 1.13964 32 11 C 1S 1.13725 33 1PX 0.94288 34 1PY 1.02691 35 1PZ 0.99419 36 12 H 1S 0.85649 37 13 H 1S 0.84639 38 14 H 1S 0.85258 39 15 S 1S 1.87476 40 1PX 0.83048 41 1PY 0.77143 42 1PZ 0.85475 43 1D 0 0.07086 44 1D+1 0.01595 45 1D-1 0.12722 46 1D+2 0.18484 47 1D-2 0.07812 48 16 O 1S 1.88458 49 1PX 1.62487 50 1PY 1.42178 51 1PZ 1.71422 52 17 O 1S 1.87482 53 1PX 1.64455 54 1PY 1.47319 55 1PZ 1.62937 56 18 H 1S 0.84890 57 19 H 1S 0.82640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142136 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209113 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846393 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852578 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808405 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645456 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621930 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848895 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826398 Mulliken charges: 1 1 C -0.058248 2 C -0.243074 3 C 0.191694 4 C -0.142136 5 C -0.079198 6 C -0.209113 7 H 0.173324 8 H 0.142541 9 H 0.161783 10 C -0.529795 11 C -0.101230 12 H 0.143506 13 H 0.153607 14 H 0.147422 15 S 1.191595 16 O -0.645456 17 O -0.621930 18 H 0.151105 19 H 0.173602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084293 2 C -0.081290 3 C 0.191694 4 C -0.142136 5 C 0.064308 6 C -0.055505 10 C -0.182869 11 C 0.197297 15 S 1.191595 16 O -0.645456 17 O -0.621930 APT charges: 1 1 C 0.092343 2 C -0.377412 3 C 0.422170 4 C -0.389730 5 C 0.002451 6 C -0.389024 7 H 0.186434 8 H 0.172852 9 H 0.181023 10 C -0.820559 11 C 0.035998 12 H 0.161247 13 H 0.194637 14 H 0.187621 15 S 1.084157 16 O -0.519017 17 O -0.584929 18 H 0.133596 19 H 0.226132 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265196 2 C -0.196389 3 C 0.422170 4 C -0.389730 5 C 0.163698 6 C -0.194387 10 C -0.407994 11 C 0.357215 15 S 1.084157 16 O -0.519017 17 O -0.584929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3990 Z= 2.4972 Tot= 2.8951 N-N= 3.410649769289D+02 E-N=-6.107101770515D+02 KE=-3.438858721194D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166851 -0.910246 2 O -1.097440 -1.073460 3 O -1.081520 -0.901347 4 O -1.015900 -1.014802 5 O -0.989767 -1.004424 6 O -0.902933 -0.910536 7 O -0.846323 -0.860952 8 O -0.773043 -0.778215 9 O -0.746406 -0.663246 10 O -0.713347 -0.678529 11 O -0.633000 -0.623527 12 O -0.610602 -0.581168 13 O -0.591266 -0.608782 14 O -0.564108 -0.457098 15 O -0.542230 -0.411907 16 O -0.534577 -0.438510 17 O -0.527139 -0.524056 18 O -0.517149 -0.439522 19 O -0.510298 -0.510753 20 O -0.496214 -0.483937 21 O -0.478642 -0.444131 22 O -0.454132 -0.442649 23 O -0.439613 -0.332795 24 O -0.433490 -0.429742 25 O -0.424428 -0.287598 26 O -0.399854 -0.381503 27 O -0.378252 -0.372098 28 O -0.341868 -0.293144 29 O -0.310610 -0.335617 30 V -0.035461 -0.293159 31 V -0.008139 -0.172524 32 V 0.022682 -0.138757 33 V 0.031831 -0.272309 34 V 0.045137 -0.197257 35 V 0.093213 -0.224195 36 V 0.104187 -0.046769 37 V 0.140934 -0.216687 38 V 0.143112 -0.210915 39 V 0.158677 -0.229698 40 V 0.169289 -0.198202 41 V 0.181688 -0.213918 42 V 0.187307 -0.207636 43 V 0.193702 -0.211949 44 V 0.206814 -0.223400 45 V 0.208162 -0.236812 46 V 0.212818 -0.253430 47 V 0.214344 -0.248325 48 V 0.214694 -0.242182 49 V 0.223193 -0.221069 50 V 0.224983 -0.220793 51 V 0.226762 -0.233538 52 V 0.233141 -0.242259 53 V 0.284549 -0.064581 54 V 0.293988 -0.120915 55 V 0.300031 -0.096034 56 V 0.305180 -0.103160 57 V 0.335958 -0.038820 Total kinetic energy from orbitals=-3.438858721194D+01 Exact polarizability: 132.287 -0.506 127.145 -18.878 -2.738 60.008 Approx polarizability: 99.500 -5.261 124.261 -19.008 1.588 50.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.4291 -1.6975 -0.7600 -0.0156 0.3256 1.1600 Low frequencies --- 1.6134 63.4853 84.1536 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2990234 16.0668221 44.7158209 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.4291 63.4853 84.1536 Red. masses -- 7.0726 7.4417 5.2886 Frc consts -- 0.4661 0.0177 0.0221 IR Inten -- 32.7700 1.6171 0.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2237 176.8584 224.0056 Red. masses -- 6.5591 8.9237 4.8673 Frc consts -- 0.0513 0.1645 0.1439 IR Inten -- 2.6513 1.3592 19.3099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.03 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7143 295.2023 304.7467 Red. masses -- 3.9091 14.1746 9.0964 Frc consts -- 0.1357 0.7278 0.4977 IR Inten -- 0.1956 60.5173 70.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8000 420.3002 434.7865 Red. masses -- 2.7528 2.6370 2.5791 Frc consts -- 0.1973 0.2745 0.2873 IR Inten -- 15.3271 2.7127 9.3504 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0705 490.1312 558.0351 Red. masses -- 2.8206 4.8942 6.7869 Frc consts -- 0.3336 0.6927 1.2452 IR Inten -- 6.1213 0.6734 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 703.0567 711.1120 747.8349 Red. masses -- 1.1956 2.2515 1.1282 Frc consts -- 0.3482 0.6708 0.3717 IR Inten -- 23.6739 0.2059 5.8836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5905 821.9332 854.0313 Red. masses -- 1.2640 5.8095 2.9222 Frc consts -- 0.4918 2.3124 1.2557 IR Inten -- 41.3785 3.1892 33.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.15 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0086 898.2245 948.7513 Red. masses -- 2.9144 1.9570 1.5127 Frc consts -- 1.3724 0.9303 0.8022 IR Inten -- 60.3278 42.8070 4.0130 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.19 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.03 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.03 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.17 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.16 14 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0104 962.0507 985.2773 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8297 0.9641 IR Inten -- 3.9274 2.9328 2.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4525 1054.8138 1106.2074 Red. masses -- 1.3559 1.2913 1.7956 Frc consts -- 0.8598 0.8465 1.2946 IR Inten -- 112.2427 6.1854 5.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2236 1185.6660 1194.5111 Red. masses -- 1.3589 13.4814 1.0617 Frc consts -- 1.0908 11.1663 0.8926 IR Inten -- 6.2789 185.5174 2.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7828 1307.3590 1322.7499 Red. masses -- 1.3229 1.1621 1.1884 Frc consts -- 1.2627 1.1703 1.2250 IR Inten -- 1.4674 20.4272 25.6508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2655 1382.5969 1446.7889 Red. masses -- 1.8929 1.9373 6.5335 Frc consts -- 2.0606 2.1819 8.0577 IR Inten -- 5.7184 11.0221 22.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.11 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1465 1650.0570 1661.7713 Red. masses -- 8.4099 9.6647 9.8387 Frc consts -- 12.2937 15.5037 16.0077 IR Inten -- 116.3020 76.3580 9.7598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5506 2708.0668 2717.0547 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7624 IR Inten -- 37.2243 39.7745 50.7888 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2745 2747.3613 2756.1478 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8217 53.2227 80.5194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7653 2765.5171 2775.8657 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7547 4.8366 4.7821 IR Inten -- 212.1478 203.5106 125.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.28 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.14 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.760842226.040292619.74635 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99935 -0.03331 Z 0.02943 0.03290 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65761 0.81074 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82995 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.08 165.78 254.46 322.29 (Kelvin) 349.21 424.73 438.46 501.84 604.72 625.56 644.67 705.19 802.89 1011.54 1023.13 1075.97 1169.14 1182.58 1228.76 1286.28 1292.34 1365.04 1379.80 1384.17 1417.59 1492.66 1517.64 1591.58 1679.37 1705.91 1718.63 1831.25 1881.00 1903.14 1955.68 1989.25 2081.60 2266.28 2374.06 2390.92 2497.07 3896.30 3909.23 3948.39 3952.84 3965.48 3973.56 3978.96 3993.85 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719756D-44 -44.142815 -101.642588 Total V=0 0.373152D+17 16.571885 38.158176 Vib (Bot) 0.932099D-58 -58.030538 -133.620252 Vib (Bot) 1 0.325141D+01 0.512072 1.179089 Vib (Bot) 2 0.244562D+01 0.388389 0.894299 Vib (Bot) 3 0.177550D+01 0.249320 0.574080 Vib (Bot) 4 0.113688D+01 0.055715 0.128287 Vib (Bot) 5 0.881536D+00 -0.054760 -0.126089 Vib (Bot) 6 0.806863D+00 -0.093200 -0.214602 Vib (Bot) 7 0.645954D+00 -0.189798 -0.437027 Vib (Bot) 8 0.622372D+00 -0.205950 -0.474218 Vib (Bot) 9 0.529367D+00 -0.276243 -0.636074 Vib (Bot) 10 0.417676D+00 -0.379161 -0.873050 Vib (Bot) 11 0.399245D+00 -0.398761 -0.918181 Vib (Bot) 12 0.383323D+00 -0.416436 -0.958878 Vib (Bot) 13 0.338250D+00 -0.470762 -1.083969 Vib (Bot) 14 0.279050D+00 -0.554318 -1.276364 Vib (V=0) 0.483239D+03 2.684162 6.180512 Vib (V=0) 1 0.378963D+01 0.578597 1.332268 Vib (V=0) 2 0.299621D+01 0.476572 1.097348 Vib (V=0) 3 0.234456D+01 0.370061 0.852096 Vib (V=0) 4 0.174197D+01 0.241041 0.555018 Vib (V=0) 5 0.151346D+01 0.179972 0.414400 Vib (V=0) 6 0.144922D+01 0.161136 0.371029 Vib (V=0) 7 0.131686D+01 0.119539 0.275249 Vib (V=0) 8 0.129834D+01 0.113388 0.261086 Vib (V=0) 9 0.122817D+01 0.089258 0.205524 Vib (V=0) 10 0.115150D+01 0.061264 0.141066 Vib (V=0) 11 0.113984D+01 0.056844 0.130889 Vib (V=0) 12 0.113003D+01 0.053089 0.122243 Vib (V=0) 13 0.110367D+01 0.042838 0.098638 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902005D+06 5.955209 13.712375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012537 0.000008618 0.000005876 2 6 0.000006111 -0.000005639 -0.000003872 3 6 -0.000034436 -0.000005638 0.000035733 4 6 -0.000028065 0.000007789 0.000022014 5 6 0.000013384 0.000009511 -0.000006027 6 6 -0.000007377 -0.000015916 -0.000000925 7 1 0.000010292 0.000003662 0.000019769 8 1 0.000000536 0.000000322 0.000000968 9 1 0.000002463 -0.000000778 0.000003963 10 6 0.000034260 -0.000013114 -0.000062010 11 6 0.000047141 0.000004054 0.000018493 12 1 0.000002888 -0.000001127 0.000004212 13 1 -0.000002063 0.000000486 -0.000003357 14 1 -0.000004282 0.000004449 -0.000004745 15 16 -0.000020480 -0.000055205 -0.000024014 16 8 -0.000034099 0.000041631 -0.000028136 17 8 0.000002376 0.000004820 -0.000003812 18 1 -0.000000103 0.000001802 -0.000001622 19 1 0.000023992 0.000010273 0.000027491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062010 RMS 0.000019832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061067 RMS 0.000011442 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02394 0.00325 0.00616 0.00838 0.01075 Eigenvalues --- 0.01265 0.01491 0.01876 0.01985 0.02186 Eigenvalues --- 0.02284 0.02385 0.02450 0.02889 0.03032 Eigenvalues --- 0.03422 0.04530 0.04544 0.04695 0.05425 Eigenvalues --- 0.05718 0.06156 0.06636 0.06936 0.10330 Eigenvalues --- 0.10937 0.11051 0.11119 0.11321 0.14185 Eigenvalues --- 0.14793 0.14999 0.16445 0.25977 0.26034 Eigenvalues --- 0.26176 0.26254 0.27276 0.27559 0.27800 Eigenvalues --- 0.28033 0.32329 0.36540 0.39635 0.41827 Eigenvalues --- 0.44342 0.51170 0.61161 0.63517 0.64216 Eigenvalues --- 0.70912 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D20 D32 1 -0.71362 -0.47749 0.22703 -0.19976 0.19195 D17 A30 R19 A22 R9 1 -0.16074 0.14331 0.09988 0.09515 0.07780 Angle between quadratic step and forces= 80.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033649 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00000 0.00000 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75946 0.00002 0.00000 0.00017 0.00017 2.75963 R7 2.59702 0.00006 0.00000 -0.00001 -0.00001 2.59701 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58606 0.00002 0.00000 -0.00008 -0.00008 2.58598 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 4.39510 -0.00004 0.00000 0.00026 0.00026 4.39536 R15 2.04609 -0.00001 0.00000 -0.00007 -0.00007 2.04601 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 3.97302 -0.00003 0.00000 0.00110 0.00110 3.97413 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.74361 0.00004 0.00000 -0.00006 -0.00006 2.74355 R20 2.69455 -0.00001 0.00000 -0.00005 -0.00005 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11813 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10220 0.00001 0.00000 0.00004 0.00004 2.10224 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06090 0.00000 0.00000 -0.00004 -0.00004 2.06087 A11 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A12 2.10313 0.00000 0.00000 0.00004 0.00004 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12733 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 1.66544 -0.00001 0.00000 -0.00025 -0.00025 1.66519 A21 2.11761 0.00001 0.00000 0.00025 0.00025 2.11786 A22 1.55039 0.00000 0.00000 -0.00021 -0.00021 1.55018 A23 1.96285 0.00000 0.00000 0.00015 0.00015 1.96300 A24 1.81952 -0.00002 0.00000 -0.00067 -0.00067 1.81885 A25 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A26 1.70451 -0.00001 0.00000 -0.00023 -0.00023 1.70428 A27 2.16409 0.00000 0.00000 0.00006 0.00006 2.16416 A28 1.74763 0.00001 0.00000 0.00055 0.00055 1.74819 A29 1.97865 0.00000 0.00000 -0.00005 -0.00005 1.97860 A30 1.36513 0.00000 0.00000 -0.00054 -0.00053 1.36460 A31 1.67803 0.00000 0.00000 -0.00018 -0.00018 1.67785 A32 1.83775 0.00001 0.00000 0.00019 0.00019 1.83794 A33 2.27702 0.00000 0.00000 0.00013 0.00013 2.27715 A34 2.11812 0.00001 0.00000 0.00005 0.00005 2.11817 D1 -0.01453 0.00000 0.00000 -0.00019 -0.00019 -0.01472 D2 3.12861 0.00000 0.00000 -0.00021 -0.00021 3.12840 D3 3.13236 0.00000 0.00000 -0.00009 -0.00009 3.13227 D4 -0.00769 0.00000 0.00000 -0.00010 -0.00010 -0.00780 D5 0.00171 0.00000 0.00000 -0.00016 -0.00016 0.00155 D6 -3.13255 0.00000 0.00000 -0.00012 -0.00012 -3.13267 D7 3.13821 0.00000 0.00000 -0.00026 -0.00026 3.13795 D8 0.00395 0.00000 0.00000 -0.00022 -0.00022 0.00373 D9 0.00265 0.00000 0.00000 0.00041 0.00041 0.00306 D10 3.02084 0.00000 0.00000 0.00061 0.00061 3.02145 D11 -3.14043 0.00000 0.00000 0.00043 0.00043 -3.14000 D12 -0.12223 0.00000 0.00000 0.00063 0.00063 -0.12161 D13 0.02071 0.00000 0.00000 -0.00029 -0.00029 0.02041 D14 3.03852 0.00000 0.00000 -0.00008 -0.00008 3.03844 D15 -2.99599 0.00000 0.00000 -0.00050 -0.00050 -2.99649 D16 0.02182 0.00000 0.00000 -0.00028 -0.00028 0.02154 D17 2.79784 0.00002 0.00000 0.00078 0.00078 2.79862 D18 -1.87776 0.00001 0.00000 0.00037 0.00037 -1.87739 D19 0.04769 -0.00002 0.00000 -0.00053 -0.00053 0.04716 D20 -0.47219 0.00002 0.00000 0.00099 0.00099 -0.47120 D21 1.13540 0.00001 0.00000 0.00058 0.00058 1.13598 D22 3.06085 -0.00002 0.00000 -0.00033 -0.00033 3.06052 D23 -0.03409 0.00000 0.00000 -0.00004 -0.00004 -0.03413 D24 3.11824 0.00000 0.00000 -0.00007 -0.00007 3.11818 D25 -3.05259 0.00000 0.00000 -0.00026 -0.00026 -3.05284 D26 0.09974 0.00000 0.00000 -0.00028 -0.00028 0.09946 D27 -2.90554 0.00000 0.00000 -0.00034 -0.00034 -2.90588 D28 -1.03580 0.00000 0.00000 0.00019 0.00019 -1.03562 D29 0.37651 0.00000 0.00000 -0.00061 -0.00061 0.37590 D30 0.10929 0.00000 0.00000 -0.00012 -0.00012 0.10917 D31 1.97903 0.00001 0.00000 0.00040 0.00040 1.97943 D32 -2.89184 0.00000 0.00000 -0.00040 -0.00040 -2.89224 D33 0.02308 0.00000 0.00000 0.00028 0.00028 0.02336 D34 -3.12615 0.00000 0.00000 0.00023 0.00023 -3.12592 D35 -3.12972 0.00000 0.00000 0.00030 0.00030 -3.12942 D36 0.00424 0.00000 0.00000 0.00025 0.00025 0.00449 D37 -1.10990 0.00000 0.00000 -0.00046 -0.00046 -1.11036 D38 1.24490 0.00000 0.00000 -0.00032 -0.00032 1.24458 D39 1.03401 0.00000 0.00000 -0.00049 -0.00049 1.03352 D40 -2.89438 0.00000 0.00000 -0.00035 -0.00035 -2.89472 D41 3.00448 -0.00001 0.00000 -0.00044 -0.00044 3.00404 D42 -0.92391 0.00000 0.00000 -0.00030 -0.00030 -0.92421 D43 0.69758 0.00001 0.00000 -0.00030 -0.00030 0.69728 D44 2.87529 0.00000 0.00000 -0.00019 -0.00019 2.87509 D45 -1.45345 0.00000 0.00000 -0.00039 -0.00039 -1.45383 D46 0.24523 0.00001 0.00000 0.00039 0.00039 0.24561 D47 -1.78177 0.00000 0.00000 0.00022 0.00022 -1.78155 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-3.091348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3258 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,16) 2.1024 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8145 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6006 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3601 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4475 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5869 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0809 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0331 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5006 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9647 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2208 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8911 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8868 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7956 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.4227 -DE/DX = 0.0 ! ! A21 A(3,10,19) 121.33 -DE/DX = 0.0 ! ! A22 A(7,10,15) 88.8307 -DE/DX = 0.0 ! ! A23 A(7,10,19) 112.463 -DE/DX = 0.0 ! ! A24 A(15,10,19) 104.2507 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.2065 -DE/DX = 0.0 ! ! A26 A(4,11,16) 97.6614 -DE/DX = 0.0 ! ! A27 A(4,11,18) 123.9934 -DE/DX = 0.0 ! ! A28 A(14,11,16) 100.132 -DE/DX = 0.0 ! ! A29 A(14,11,18) 113.3681 -DE/DX = 0.0 ! ! A30 A(16,11,18) 78.2163 -DE/DX = 0.0 ! ! A31 A(10,15,16) 96.1439 -DE/DX = 0.0 ! ! A32 A(10,15,17) 105.2951 -DE/DX = 0.0 ! ! A33 A(16,15,17) 130.4635 -DE/DX = 0.0 ! ! A34 A(11,16,15) 121.3594 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8323 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2561 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4708 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4407 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0979 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4819 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8062 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2264 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1516 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0813 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9332 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0035 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1864 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0944 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6578 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2503 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3044 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -107.5878 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 2.7325 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -27.0544 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 65.0534 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 175.3737 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.9529 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 178.6621 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -174.9003 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 5.7147 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -166.4754 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -59.3471 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 21.5726 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 6.2617 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 113.39 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -165.6903 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.3222 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.1152 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.3197 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.2429 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -63.5927 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 71.3273 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 59.2445 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -165.8355 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 172.1441 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -52.936 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 39.9684 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 164.7417 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -83.2763 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 14.0505 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:45:56 2017.