Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1836. 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 18-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -2.73598 -1.11648 -0.45343 C -1.5833 -1.55134 0.1116 C -0.5901 -0.6189 0.63556 C -0.87442 0.80361 0.51814 C -2.11509 1.2086 -0.12808 C -3.01109 0.2977 -0.58059 H -3.48517 -1.81447 -0.82756 H -1.36701 -2.61412 0.2116 H -2.29984 2.27926 -0.22277 H -3.947 0.5964 -1.04706 O 1.4459 1.18745 -0.54269 S 1.98393 -0.16746 -0.60819 O 3.25705 -0.63641 -0.16007 C 0.07494 1.74061 0.85495 H -0.02205 2.78249 0.57115 H 0.88122 1.55628 1.55621 C 0.62756 -1.07484 1.08279 H 1.24338 -0.52026 1.78253 H 0.8749 -2.12839 1.08345 Add virtual bond connecting atoms C14 and O11 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4463 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4554 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.375 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4563 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3757 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4593 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0344 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4288 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0846 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8066 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4735 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7198 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5596 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3477 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0824 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5494 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4996 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5566 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2961 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.7397 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4719 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6272 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1194 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2496 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1329 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0321 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8349 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.123 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 128.2551 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 96.4102 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 121.9166 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.7556 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 98.1489 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 84.088 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.5257 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.8947 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.6957 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.5691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2164 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9853 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8461 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0479 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2617 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6047 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7986 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.335 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6108 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.513 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4581 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.6397 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8745 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -172.8629 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.9481 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.0403 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -157.6076 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.5479 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 29.779 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.1613 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8406 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.8643 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 173.8513 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.8536 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 62.1479 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 165.9176 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -25.0101 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -109.6661 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8965 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 163.1759 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2916 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8472 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4424 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.4188 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -102.5915 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -57.8147 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 178.5762 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 65.5868 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -2.735978 -1.116485 -0.453429 2 6 0 -1.583301 -1.551343 0.111599 3 6 0 -0.590103 -0.618901 0.635558 4 6 0 -0.874415 0.803613 0.518139 5 6 0 -2.115093 1.208600 -0.128083 6 6 0 -3.011089 0.297696 -0.580591 7 1 0 -3.485170 -1.814474 -0.827563 8 1 0 -1.367009 -2.614117 0.211596 9 1 0 -2.299842 2.279255 -0.222773 10 1 0 -3.946999 0.596396 -1.047064 11 8 0 1.445896 1.187452 -0.542691 12 16 0 1.983930 -0.167455 -0.608193 13 8 0 3.257048 -0.636406 -0.160065 14 6 0 0.074942 1.740609 0.854949 15 1 0 -0.022053 2.782489 0.571150 16 1 0 0.881218 1.556279 1.556207 17 6 0 0.627562 -1.074835 1.082791 18 1 0 1.243376 -0.520255 1.782529 19 1 0 0.874895 -2.128390 1.083448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355368 0.000000 3 C 2.457288 1.459597 0.000000 4 C 2.845371 2.492712 1.455392 0.000000 5 C 2.428450 2.820910 2.499700 1.456331 0.000000 6 C 1.446293 2.436524 2.860130 2.455308 1.355477 7 H 1.090162 2.137374 3.457099 3.934633 3.391955 8 H 2.135237 1.089160 2.182708 3.466626 3.910010 9 H 3.431394 3.911357 3.472643 2.181356 1.090596 10 H 2.180123 3.397404 3.946760 3.454500 2.138972 11 O 4.775371 4.135835 2.965885 2.580026 3.585107 12 S 4.816860 3.893377 2.894195 3.222070 4.350405 13 O 6.019377 4.933547 3.928599 4.427483 5.680226 14 C 4.216172 3.760224 2.461240 1.375748 2.458788 15 H 4.859748 4.629339 3.449099 2.155291 2.710511 16 H 4.926095 4.221144 2.782766 2.174014 3.454793 17 C 3.697987 2.461339 1.374991 2.470493 3.768613 18 H 4.603288 3.441693 2.164929 2.799348 4.233048 19 H 4.052696 2.705587 2.150670 3.460679 4.641480 6 7 8 9 10 6 C 0.000000 7 H 2.178763 0.000000 8 H 3.436454 2.491162 0.000000 9 H 2.135529 4.304578 5.000394 0.000000 10 H 1.087541 2.464500 4.306735 2.494914 0.000000 11 O 4.545087 5.779976 4.788874 3.914707 5.448583 12 S 5.016706 5.715929 4.229303 4.948297 5.995998 13 O 6.351294 6.876838 5.042953 6.275670 7.362395 14 C 3.696804 5.305079 4.632145 2.662935 4.593788 15 H 4.054015 5.922976 5.573288 2.464119 4.775230 16 H 4.615191 6.009133 4.924907 3.715724 5.568669 17 C 4.229712 4.594680 2.665836 4.639409 5.315628 18 H 4.934962 5.553983 3.696782 4.940940 6.016103 19 H 4.873991 4.770815 2.454015 5.586815 5.934156 11 12 13 14 15 11 O 0.000000 12 S 1.459296 0.000000 13 O 2.598679 1.428833 0.000000 14 C 2.034427 3.070135 4.099543 0.000000 15 H 2.437142 3.757258 4.793331 1.084188 0.000000 16 H 2.204601 2.978567 3.660331 1.084353 1.813788 17 C 2.903413 2.350000 2.941277 2.878198 3.944962 18 H 2.892045 2.527536 2.800364 2.708717 3.738565 19 H 3.737001 2.817246 3.073596 3.957435 5.018336 16 17 18 19 16 H 0.000000 17 C 2.685372 0.000000 18 H 2.119994 1.084629 0.000000 19 H 3.714879 1.082198 1.791812 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 -2.735978 -1.116485 -0.453429 2 6 0 -1.583301 -1.551343 0.111599 3 6 0 -0.590103 -0.618901 0.635558 4 6 0 -0.874415 0.803613 0.518139 5 6 0 -2.115093 1.208600 -0.128083 6 6 0 -3.011089 0.297696 -0.580591 7 1 0 -3.485170 -1.814474 -0.827563 8 1 0 -1.367009 -2.614117 0.211596 9 1 0 -2.299842 2.279255 -0.222773 10 1 0 -3.946999 0.596396 -1.047064 11 8 0 1.445896 1.187452 -0.542691 12 16 0 1.983930 -0.167455 -0.608193 13 8 0 3.257048 -0.636406 -0.160065 14 6 0 0.074942 1.740609 0.854949 15 1 0 -0.022053 2.782489 0.571150 16 1 0 0.881218 1.556279 1.556207 17 6 0 0.627562 -1.074835 1.082791 18 1 0 1.243376 -0.520255 1.782529 19 1 0 0.874895 -2.128390 1.083448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272812 0.6912647 0.5921828 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.170249056585 -2.109850837981 -0.856856458915 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 -2.992005196756 -2.931613337764 0.210891718497 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 -1.115133002796 -1.169553299775 1.201030733358 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 -1.652404852301 1.518608573782 0.979140980561 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 -3.996946500852 2.283923062195 -0.242041620485 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 -5.690133535747 0.562563947926 -1.097157813425 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 -6.586016741238 -3.428858909239 -1.563867255916 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 -2.583272527210 -4.939965133865 0.399858662607 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 -4.346071539174 4.307167790686 -0.420979788008 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 H10 Shell 10 S 6 bf 28 - 28 -7.458747127749 1.127025121968 -1.978664031810 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 O11 Shell 11 SP 6 bf 29 - 32 2.732347471860 2.243959217076 -1.025537192989 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 S12 Shell 12 SPD 6 bf 33 - 41 3.749084413674 -0.316443935893 -1.149318034145 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 O13 Shell 13 SP 6 bf 42 - 45 6.154928779469 -1.202632865912 -0.302478841667 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 C14 Shell 14 SP 6 bf 46 - 49 0.141619858161 3.289274423556 1.615619639378 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 H15 Shell 15 S 6 bf 50 - 50 -0.041674152423 5.258142284623 1.079317252591 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 H16 Shell 16 S 6 bf 51 - 51 1.665260689983 2.940941224306 2.940805207873 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 C17 Shell 17 SP 6 bf 52 - 55 1.185920379449 -2.031143666018 2.046178620947 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 H18 Shell 18 S 6 bf 56 - 56 2.349640175298 -0.983139332864 3.368491805720 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 1.653312037671 -4.022074076175 2.047420171016 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 337.5521656590 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) = -0.381627661312E-02 A.U. after 22 cycles NFock= 21 Conv=0.91D-08 -V/T= 0.9999 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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=7.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.10D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.67D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.49D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=5.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.16795 -1.10172 -1.07933 -1.01775 -0.99159 Alpha occ. eigenvalues -- -0.90502 -0.84913 -0.77608 -0.74950 -0.71692 Alpha occ. eigenvalues -- -0.63656 -0.61318 -0.59290 -0.56375 -0.54585 Alpha occ. eigenvalues -- -0.54024 -0.53087 -0.51789 -0.51351 -0.49686 Alpha occ. eigenvalues -- -0.48101 -0.45787 -0.44541 -0.43636 -0.42787 Alpha occ. eigenvalues -- -0.40043 -0.37864 -0.34410 -0.31156 Alpha virt. eigenvalues -- -0.03791 -0.01481 0.02200 0.03041 0.04122 Alpha virt. eigenvalues -- 0.08850 0.09988 0.13958 0.14081 0.15761 Alpha virt. eigenvalues -- 0.16638 0.17936 0.18486 0.18978 0.20319 Alpha virt. eigenvalues -- 0.20510 0.20884 0.21034 0.21279 0.22001 Alpha virt. eigenvalues -- 0.22193 0.22333 0.23561 0.27567 0.28518 Alpha virt. eigenvalues -- 0.29113 0.29645 0.32762 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16795 -1.10172 -1.07933 -1.01775 -0.99159 1 1 C 1S 0.00831 0.29038 -0.16921 0.37563 -0.14310 2 1PX 0.00541 0.08366 -0.03757 0.01718 -0.09477 3 1PY 0.00228 0.06322 -0.03341 0.06101 0.10379 4 1PZ 0.00231 0.04145 -0.01933 0.00912 -0.04562 5 2 C 1S 0.02057 0.31328 -0.15191 0.15563 -0.36780 6 1PX 0.01018 -0.00789 0.02642 -0.16076 -0.04943 7 1PY 0.00880 0.11319 -0.04622 0.01746 -0.01317 8 1PZ 0.00331 -0.00355 0.01069 -0.07778 -0.02362 9 3 C 1S 0.06790 0.38772 -0.10143 -0.26575 -0.32551 10 1PX 0.02922 -0.04317 0.05235 -0.14996 -0.04272 11 1PY 0.00818 0.04680 0.00638 -0.07289 0.18939 12 1PZ -0.00169 -0.03433 0.01790 -0.06319 -0.00450 13 4 C 1S 0.04821 0.38939 -0.08775 -0.29959 0.26933 14 1PX 0.02129 -0.01476 0.05743 -0.17193 -0.05134 15 1PY -0.01192 -0.05905 0.02795 -0.02800 0.20809 16 1PZ 0.00176 -0.02470 0.01648 -0.07212 -0.03533 17 5 C 1S 0.01268 0.31478 -0.14556 0.12023 0.39356 18 1PX 0.00730 0.03469 0.01041 -0.14244 0.02253 19 1PY -0.00509 -0.10292 0.05352 -0.08784 0.00405 20 1PZ 0.00256 0.01619 0.00279 -0.07000 0.01157 21 6 C 1S 0.00709 0.28477 -0.16458 0.35298 0.19968 22 1PX 0.00486 0.10105 -0.04670 0.03626 0.05422 23 1PY -0.00089 -0.02171 0.01584 -0.06274 0.13093 24 1PZ 0.00206 0.04999 -0.02385 0.01802 0.02803 25 7 H 1S 0.00151 0.08362 -0.05312 0.14502 -0.05854 26 8 H 1S 0.00775 0.09521 -0.04667 0.04176 -0.16934 27 9 H 1S 0.00359 0.09790 -0.04356 0.02489 0.18142 28 10 H 1S 0.00118 0.08082 -0.05089 0.13416 0.08058 29 11 O 1S 0.39647 0.17063 0.59881 0.15823 0.03468 30 1PX 0.10490 -0.02081 0.04888 0.06922 -0.01875 31 1PY -0.21048 -0.04449 -0.17602 -0.05534 0.01609 32 1PZ 0.01550 0.01727 -0.00715 -0.05035 0.01757 33 12 S 1S 0.62267 -0.03432 0.04579 0.03954 -0.00883 34 1PX 0.15492 -0.15355 -0.28805 0.00351 0.03986 35 1PY 0.12049 0.09154 0.31685 0.09381 0.01918 36 1PZ 0.12328 -0.00941 -0.05447 -0.04650 -0.01417 37 1D 0 -0.05405 0.00319 -0.01177 -0.01156 -0.00307 38 1D+1 0.03042 -0.01656 -0.02815 0.00277 0.00495 39 1D-1 -0.01026 0.00680 0.01463 0.00046 0.00218 40 1D+2 0.00803 -0.02408 -0.07181 -0.01858 0.00335 41 1D-2 -0.07375 0.00555 -0.00998 -0.01124 -0.00615 42 13 O 1S 0.48318 -0.23867 -0.49166 -0.04000 0.05112 43 1PX -0.23921 0.07261 0.13398 0.01105 -0.00404 44 1PY 0.11479 -0.02432 -0.02241 0.01230 0.00986 45 1PZ -0.07071 0.03270 0.05224 -0.00879 -0.00915 46 14 C 1S 0.04086 0.20476 0.01296 -0.35792 0.29289 47 1PX 0.00781 -0.05779 0.03796 0.05213 -0.08818 48 1PY -0.02486 -0.07929 -0.00277 0.08654 -0.01185 49 1PZ -0.00473 -0.02836 -0.00850 0.00403 -0.03535 50 15 H 1S 0.00964 0.06888 0.00405 -0.12660 0.13960 51 16 H 1S 0.03147 0.07922 0.02078 -0.15698 0.08891 52 17 C 1S 0.09247 0.17539 -0.02484 -0.29215 -0.31106 53 1PX 0.01532 -0.09285 0.01817 0.07110 0.10581 54 1PY 0.02867 0.04621 0.01015 -0.06446 0.01156 55 1PZ -0.02673 -0.03392 0.00383 0.01603 0.03932 56 18 H 1S 0.05508 0.06325 -0.00376 -0.13349 -0.09686 57 19 H 1S 0.03351 0.05396 -0.01724 -0.09784 -0.13937 6 7 8 9 10 O O O O O Eigenvalues -- -0.90502 -0.84913 -0.77608 -0.74950 -0.71692 1 1 C 1S 0.31307 0.25970 0.11024 0.14112 -0.19602 2 1PX 0.08124 -0.18313 -0.14703 0.00086 0.05514 3 1PY -0.16012 0.09356 0.16951 -0.11924 0.12902 4 1PZ 0.03921 -0.09213 -0.07014 -0.00287 0.02696 5 2 C 1S 0.26613 -0.20975 -0.29960 -0.03769 0.12953 6 1PX -0.18080 -0.11476 -0.02849 -0.16165 0.19755 7 1PY -0.03167 -0.05006 0.19848 -0.04996 0.03639 8 1PZ -0.08761 -0.06237 -0.00884 -0.08809 0.09516 9 3 C 1S -0.15677 -0.16192 0.19325 -0.16646 0.13313 10 1PX -0.14553 0.24036 -0.01732 0.05172 -0.11076 11 1PY 0.04167 -0.03858 0.32133 0.08629 -0.10824 12 1PZ -0.05826 0.10469 0.00525 0.00113 -0.07636 13 4 C 1S 0.09606 -0.20707 0.23070 0.13214 -0.15981 14 1PX 0.14817 0.18229 0.10130 -0.08423 0.12451 15 1PY 0.13428 0.10635 -0.28039 0.09490 -0.06566 16 1PZ 0.06339 0.08207 0.05896 -0.03272 0.06877 17 5 C 1S -0.29786 -0.16657 -0.28246 0.08304 -0.10914 18 1PX 0.13955 -0.16235 0.06887 0.15001 -0.20009 19 1PY 0.04651 -0.02076 -0.18730 0.06097 -0.06301 20 1PZ 0.06742 -0.08631 0.03718 0.07940 -0.10215 21 6 C 1S -0.24535 0.31502 0.09524 -0.16528 0.19199 22 1PX -0.03926 -0.12769 -0.06533 0.05451 -0.07381 23 1PY -0.20944 -0.12986 -0.22935 -0.06348 0.10980 24 1PZ -0.02167 -0.06648 -0.03260 0.02735 -0.03741 25 7 H 1S 0.15849 0.17351 0.06005 0.10986 -0.16996 26 8 H 1S 0.11135 -0.08014 -0.25523 -0.01200 0.06628 27 9 H 1S -0.12348 -0.06433 -0.24828 0.05409 -0.06183 28 10 H 1S -0.11782 0.20069 0.04803 -0.12035 0.15483 29 11 O 1S 0.05186 -0.04595 -0.04867 -0.41639 -0.29261 30 1PX -0.03613 -0.04876 0.01239 0.09145 0.05627 31 1PY 0.04014 0.02180 -0.04453 -0.25150 -0.15497 32 1PZ 0.03813 0.06982 -0.02308 -0.04568 0.01941 33 12 S 1S -0.04042 0.01280 0.01838 0.42155 0.30702 34 1PX 0.04460 -0.04558 0.00229 -0.07692 -0.00524 35 1PY 0.01716 -0.04980 0.01651 -0.03533 -0.00200 36 1PZ -0.01524 0.06698 -0.02158 -0.00256 -0.04203 37 1D 0 -0.00284 0.01137 -0.00345 0.00791 -0.00028 38 1D+1 0.00510 -0.00737 0.00082 -0.00690 -0.00162 39 1D-1 0.00426 0.00211 0.00033 -0.00342 0.00654 40 1D+2 0.00610 0.00489 0.00143 -0.00942 0.00226 41 1D-2 -0.00563 0.00933 -0.00418 0.00704 0.00200 42 13 O 1S 0.07042 -0.04502 -0.00065 -0.41769 -0.28631 43 1PX 0.00674 -0.01563 0.00115 -0.19220 -0.15079 44 1PY 0.00817 -0.01335 0.00844 0.05017 0.06607 45 1PZ -0.00882 0.02536 -0.01212 -0.04876 -0.07645 46 14 C 1S 0.38219 0.25777 -0.15264 -0.10119 0.21195 47 1PX -0.01292 0.10067 -0.03723 -0.14357 0.11762 48 1PY 0.00436 0.03997 -0.18390 -0.05661 0.09226 49 1PZ 0.00086 0.05465 0.00246 -0.01158 0.10417 50 15 H 1S 0.17683 0.12647 -0.17569 -0.07426 0.13110 51 16 H 1S 0.16480 0.18688 -0.07551 -0.10546 0.17622 52 17 C 1S -0.32365 0.33412 -0.16632 0.09927 -0.24441 53 1PX 0.04073 0.08892 -0.07144 0.16257 -0.11677 54 1PY -0.00057 0.00800 0.15523 0.00501 0.03398 55 1PZ 0.01147 0.05232 -0.02904 0.01342 -0.11599 56 18 H 1S -0.12709 0.21213 -0.07382 0.10518 -0.17984 57 19 H 1S -0.14289 0.16125 -0.17531 0.06760 -0.15255 11 12 13 14 15 O O O O O Eigenvalues -- -0.63656 -0.61318 -0.59290 -0.56375 -0.54585 1 1 C 1S -0.03041 -0.03040 -0.18249 -0.00441 -0.02992 2 1PX 0.27486 0.12610 0.11632 0.00431 -0.15124 3 1PY 0.18537 -0.27609 0.12897 0.00289 -0.10193 4 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1.06405 25 7 H 1S 0.85917 26 8 H 1S 0.83934 27 9 H 1S 0.85762 28 10 H 1S 0.84545 29 11 O 1S 1.88574 30 1PX 1.62087 31 1PY 1.50622 32 1PZ 1.62456 33 12 S 1S 1.87974 34 1PX 0.79902 35 1PY 0.82684 36 1PZ 0.82713 37 1D 0 0.07269 38 1D+1 0.05442 39 1D-1 0.04569 40 1D+2 0.09543 41 1D-2 0.20062 42 13 O 1S 1.87511 43 1PX 1.48916 44 1PY 1.62837 45 1PZ 1.64119 46 14 C 1S 1.13860 47 1PX 0.95565 48 1PY 1.06634 49 1PZ 0.90850 50 15 H 1S 0.85287 51 16 H 1S 0.85433 52 17 C 1S 1.12862 53 1PX 1.08479 54 1PY 1.17463 55 1PZ 1.16358 56 18 H 1S 0.82151 57 19 H 1S 0.82354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052753 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262555 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.789994 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064661 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225165 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.859175 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839336 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845453 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.637388 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801590 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633836 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.069089 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852870 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854326 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.551620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821511 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823543 Mulliken charges: 1 1 C -0.052753 2 C -0.262555 3 C 0.210006 4 C -0.157514 5 C -0.064661 6 C -0.225165 7 H 0.140825 8 H 0.160664 9 H 0.142378 10 H 0.154547 11 O -0.637388 12 S 1.198410 13 O -0.633836 14 C -0.069089 15 H 0.147130 16 H 0.145674 17 C -0.551620 18 H 0.178489 19 H 0.176457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088073 2 C -0.101891 3 C 0.210006 4 C -0.157514 5 C 0.077717 6 C -0.070618 11 O -0.637388 12 S 1.198410 13 O -0.633836 14 C 0.223716 17 C -0.196674 APT charges: 1 1 C -0.052753 2 C -0.262555 3 C 0.210006 4 C -0.157514 5 C -0.064661 6 C -0.225165 7 H 0.140825 8 H 0.160664 9 H 0.142378 10 H 0.154547 11 O -0.637388 12 S 1.198410 13 O -0.633836 14 C -0.069089 15 H 0.147130 16 H 0.145674 17 C -0.551620 18 H 0.178489 19 H 0.176457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088073 2 C -0.101891 3 C 0.210006 4 C -0.157514 5 C 0.077717 6 C -0.070618 11 O -0.637388 12 S 1.198410 13 O -0.633836 14 C 0.223716 17 C -0.196674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7731 Y= 0.6273 Z= -0.4082 Tot= 2.8724 N-N= 3.375521656590D+02 E-N=-6.036257801922D+02 KE=-3.430651787876D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167951 -0.902727 2 O -1.101716 -1.081482 3 O -1.079332 -0.891681 4 O -1.017750 -1.012563 5 O -0.991594 -1.002987 6 O -0.905019 -0.908348 7 O -0.849133 -0.860434 8 O -0.776076 -0.777319 9 O -0.749499 -0.658294 10 O -0.716919 -0.682751 11 O -0.636561 -0.621274 12 O -0.613181 -0.578463 13 O -0.592900 -0.608972 14 O -0.563747 -0.455612 15 O -0.545851 -0.418009 16 O -0.540237 -0.432089 17 O -0.530869 -0.525554 18 O -0.517888 -0.426989 19 O -0.513512 -0.529222 20 O -0.496860 -0.468970 21 O -0.481014 -0.444966 22 O -0.457867 -0.441269 23 O -0.445406 -0.335643 24 O -0.436357 -0.437754 25 O -0.427870 -0.276947 26 O -0.400429 -0.381425 27 O -0.378638 -0.365553 28 O -0.344102 -0.290515 29 O -0.311555 -0.335444 30 V -0.037910 -0.288287 31 V -0.014814 -0.178004 32 V 0.022004 -0.165340 33 V 0.030408 -0.238435 34 V 0.041216 -0.194188 35 V 0.088496 -0.192216 36 V 0.099882 -0.085005 37 V 0.139585 -0.213688 38 V 0.140808 -0.209456 39 V 0.157606 -0.224663 40 V 0.166384 -0.196975 41 V 0.179356 -0.220947 42 V 0.184864 -0.205990 43 V 0.189781 -0.213923 44 V 0.203187 -0.218332 45 V 0.205098 -0.239059 46 V 0.208836 -0.256293 47 V 0.210336 -0.243361 48 V 0.212788 -0.239336 49 V 0.220005 -0.221212 50 V 0.221925 -0.212287 51 V 0.223333 -0.224712 52 V 0.235608 -0.256949 53 V 0.275671 -0.064478 54 V 0.285179 -0.119523 55 V 0.291126 -0.096787 56 V 0.296455 -0.102598 57 V 0.327621 -0.035325 Total kinetic energy from orbitals=-3.430651787876D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.364 -15.104 106.961 17.099 -1.823 38.555 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 0.000008089 -0.000016395 0.000014237 2 6 -0.000005214 -0.000007713 -0.000001491 3 6 0.000016332 -0.000023328 0.000013738 4 6 0.000025187 0.000110020 -0.000000020 5 6 -0.000006663 -0.000016948 0.000012188 6 6 0.000006781 0.000018926 0.000002168 7 1 -0.000005520 0.000004291 -0.000008222 8 1 0.000010025 0.000009944 -0.000002278 9 1 0.000015536 0.000000639 0.000000861 10 1 -0.000008371 -0.000006648 -0.000000915 11 8 -0.001620694 0.000666659 0.001643726 12 16 -0.001639029 -0.001164139 0.002132808 13 8 -0.000035148 0.000010035 -0.000017563 14 6 0.001580255 -0.000734308 -0.001687512 15 1 -0.000006593 -0.000000442 0.000010700 16 1 -0.000005985 0.000003756 0.000007570 17 6 0.001656588 0.001139916 -0.002123129 18 1 0.000003186 0.000003017 0.000005791 19 1 0.000011238 0.000002719 -0.000002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132808 RMS 0.000711028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008001529 RMS 0.001659207 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07364 0.00681 0.00818 0.00892 0.01115 Eigenvalues --- 0.01668 0.01982 0.02282 0.02290 0.02454 Eigenvalues --- 0.02563 0.02793 0.03045 0.03302 0.04517 Eigenvalues --- 0.04866 0.06395 0.07221 0.07968 0.08575 Eigenvalues --- 0.10285 0.10783 0.10945 0.11142 0.11255 Eigenvalues --- 0.11578 0.14349 0.14842 0.15042 0.16489 Eigenvalues --- 0.20748 0.24939 0.25967 0.26245 0.26414 Eigenvalues --- 0.26771 0.27400 0.27539 0.28045 0.28160 Eigenvalues --- 0.30232 0.40622 0.41841 0.42962 0.45790 Eigenvalues --- 0.49687 0.63683 0.63772 0.66698 0.70920 Eigenvalues --- 0.95223 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 -0.73205 0.30760 0.26397 0.20225 -0.18793 A20 R7 D30 R9 R6 1 -0.16104 0.15452 -0.14764 0.13486 -0.13052 RFO step: Lambda0=5.535497765D-04 Lambda=-3.98989235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464436 RMS(Int)= 0.00012892 Iteration 2 RMS(Cart)= 0.00015375 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56127 0.00021 0.00000 -0.00199 -0.00200 2.55928 R2 2.73310 0.00038 0.00000 0.00307 0.00307 2.73616 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.75824 -0.00014 0.00000 0.00267 0.00267 2.76091 R5 2.05821 -0.00001 0.00000 0.00017 0.00017 2.05839 R6 2.75029 -0.00130 0.00000 0.00698 0.00698 2.75727 R7 2.59836 0.00041 0.00000 -0.00537 -0.00537 2.59299 R8 2.75207 -0.00023 0.00000 0.00438 0.00438 2.75645 R9 2.59979 -0.00151 0.00000 -0.00947 -0.00947 2.59032 R10 2.56148 0.00015 0.00000 -0.00238 -0.00238 2.55910 R11 2.06093 0.00000 0.00000 0.00008 0.00008 2.06101 R12 2.05516 0.00001 0.00000 0.00023 0.00023 2.05539 R13 2.75767 0.00036 0.00000 -0.00967 -0.00967 2.74800 R14 3.84451 -0.00467 0.00000 0.07469 0.07469 3.91920 R15 2.70010 -0.00004 0.00000 -0.00145 -0.00145 2.69865 R16 2.04882 0.00000 0.00000 -0.00081 -0.00081 2.04801 R17 2.04913 0.00000 0.00000 -0.00086 -0.00086 2.04827 R18 2.04965 0.00001 0.00000 0.00098 0.00098 2.05063 R19 2.04506 0.00000 0.00000 0.00081 0.00081 2.04586 A1 2.10847 0.00006 0.00000 0.00028 0.00028 2.10875 A2 2.12011 -0.00002 0.00000 0.00094 0.00094 2.12106 A3 2.05460 -0.00004 0.00000 -0.00122 -0.00122 2.05338 A4 2.12162 -0.00041 0.00000 0.00086 0.00086 2.12247 A5 2.11792 0.00023 0.00000 0.00049 0.00049 2.11841 A6 2.04347 0.00019 0.00000 -0.00134 -0.00134 2.04214 A7 2.05162 0.00021 0.00000 -0.00060 -0.00060 2.05102 A8 2.10311 0.00145 0.00000 -0.00019 -0.00019 2.10292 A9 2.12156 -0.00177 0.00000 0.00093 0.00093 2.12249 A10 2.06466 0.00068 0.00000 -0.00230 -0.00230 2.06236 A11 2.10731 -0.00386 0.00000 0.00282 0.00282 2.11012 A12 2.10263 0.00308 0.00000 0.00009 0.00009 2.10272 A13 2.12280 -0.00058 0.00000 0.00103 0.00104 2.12383 A14 2.04412 0.00027 0.00000 -0.00203 -0.00203 2.04208 A15 2.11620 0.00030 0.00000 0.00101 0.00101 2.11721 A16 2.09671 0.00001 0.00000 0.00079 0.00079 2.09750 A17 2.06005 -0.00001 0.00000 -0.00153 -0.00153 2.05852 A18 2.12642 0.00001 0.00000 0.00074 0.00074 2.12716 A19 2.13145 -0.00800 0.00000 -0.00298 -0.00298 2.12847 A20 2.23847 0.00001 0.00000 0.00737 0.00737 2.24585 A21 1.68268 -0.00627 0.00000 -0.01028 -0.01022 1.67245 A22 2.12785 0.00085 0.00000 0.00331 0.00322 2.13106 A23 2.15994 -0.00040 0.00000 0.00446 0.00416 2.16410 A24 1.71302 0.00490 0.00000 0.01397 0.01397 1.72700 A25 1.46761 0.00012 0.00000 -0.03129 -0.03124 1.43638 A26 1.98140 -0.00014 0.00000 -0.00280 -0.00285 1.97855 A27 2.14492 -0.00001 0.00000 0.00132 0.00130 2.14622 A28 2.12399 0.00001 0.00000 0.00201 0.00200 2.12599 A29 1.94725 -0.00001 0.00000 0.00048 0.00046 1.94771 D1 0.02123 0.00032 0.00000 -0.00092 -0.00092 0.02031 D2 -3.14134 0.00061 0.00000 -0.00043 -0.00043 3.14142 D3 -3.12145 -0.00006 0.00000 -0.00076 -0.00076 -3.12221 D4 -0.00084 0.00023 0.00000 -0.00027 -0.00027 -0.00110 D5 -0.00457 -0.00024 0.00000 -0.00029 -0.00029 -0.00486 D6 3.13469 -0.00031 0.00000 0.00004 0.00004 3.13473 D7 3.13808 0.00012 0.00000 -0.00045 -0.00045 3.13763 D8 -0.00585 0.00006 0.00000 -0.00012 -0.00012 -0.00597 D9 -0.01066 0.00017 0.00000 0.00058 0.00058 -0.01008 D10 -3.02837 0.00126 0.00000 -0.00068 -0.00068 -3.02905 D11 -3.13213 -0.00011 0.00000 0.00009 0.00009 -3.13204 D12 0.13334 0.00098 0.00000 -0.00117 -0.00117 0.13217 D13 -0.01526 -0.00073 0.00000 0.00093 0.00092 -0.01434 D14 -3.01703 -0.00020 0.00000 -0.00409 -0.00409 -3.02112 D15 3.00106 -0.00158 0.00000 0.00211 0.00211 3.00317 D16 -0.00070 -0.00105 0.00000 -0.00290 -0.00290 -0.00361 D17 -2.75077 -0.00049 0.00000 -0.01842 -0.01843 -2.76920 D18 -0.02702 -0.00048 0.00000 -0.00694 -0.00694 -0.03395 D19 0.51974 0.00049 0.00000 -0.01962 -0.01962 0.50012 D20 -3.03969 0.00049 0.00000 -0.00814 -0.00814 -3.04783 D21 0.03213 0.00083 0.00000 -0.00215 -0.00215 0.02998 D22 -3.12177 0.00055 0.00000 -0.00118 -0.00118 -3.12295 D23 3.03428 -0.00028 0.00000 0.00308 0.00308 3.03735 D24 -0.11962 -0.00056 0.00000 0.00405 0.00405 -0.11557 D25 1.08469 -0.00437 0.00000 -0.00613 -0.00615 1.07854 D26 2.89581 -0.00241 0.00000 0.00476 0.00475 2.90056 D27 -0.43651 -0.00032 0.00000 0.03805 0.03808 -0.39843 D28 -1.91404 -0.00361 0.00000 -0.01108 -0.01110 -1.92513 D29 -0.10291 -0.00166 0.00000 -0.00019 -0.00020 -0.10311 D30 2.84796 0.00044 0.00000 0.03311 0.03313 2.88109 D31 -0.02254 -0.00034 0.00000 0.00181 0.00181 -0.02073 D32 3.12147 -0.00027 0.00000 0.00147 0.00147 3.12294 D33 3.13186 -0.00004 0.00000 0.00082 0.00082 3.13268 D34 -0.00731 0.00002 0.00000 0.00048 0.00048 -0.00683 D35 -1.79056 -0.00001 0.00000 -0.02324 -0.02324 -1.81380 D36 -1.00906 0.00036 0.00000 0.01448 0.01428 -0.99478 D37 3.11674 -0.00010 0.00000 0.01037 0.01032 3.12707 D38 1.14471 0.00028 0.00000 0.01741 0.01766 1.16237 Item Value Threshold Converged? Maximum Force 0.008002 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.071283 0.001800 NO RMS Displacement 0.014633 0.001200 NO Predicted change in Energy= 7.841421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729591 -1.117364 -0.458087 2 6 0 -1.578037 -1.549228 0.108993 3 6 0 -0.587781 -0.614635 0.638600 4 6 0 -0.877205 0.810838 0.523769 5 6 0 -2.120871 1.210782 -0.125073 6 6 0 -3.010179 0.297647 -0.582478 7 1 0 -3.475657 -1.816266 -0.836749 8 1 0 -1.357838 -2.611451 0.207300 9 1 0 -2.309681 2.281039 -0.216691 10 1 0 -3.946273 0.592349 -1.051406 11 8 0 1.463014 1.174414 -0.547848 12 16 0 1.981338 -0.182811 -0.610453 13 8 0 3.250793 -0.674127 -0.178639 14 6 0 0.060620 1.749511 0.867717 15 1 0 -0.040142 2.792535 0.591157 16 1 0 0.884373 1.562580 1.546928 17 6 0 0.626844 -1.067964 1.088020 18 1 0 1.248028 -0.506624 1.778364 19 1 0 0.876059 -2.121496 1.094092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354312 0.000000 3 C 2.458212 1.461011 0.000000 4 C 2.848392 2.496621 1.459084 0.000000 5 C 2.429342 2.822607 2.503140 1.458649 0.000000 6 C 1.447916 2.437234 2.862045 2.456974 1.354216 7 H 1.090166 2.136983 3.458380 3.937593 3.391894 8 H 2.134653 1.089252 2.183181 3.470335 3.911797 9 H 3.432745 3.913095 3.475829 2.182145 1.090639 10 H 2.180703 3.397266 3.948721 3.456601 2.138374 11 O 4.778937 4.134931 2.968858 2.599456 3.608919 12 S 4.805148 3.879929 2.889114 3.231882 4.359566 13 O 6.003294 4.915907 3.925057 4.442844 5.693025 14 C 4.214500 3.760657 2.462135 1.370738 2.456576 15 H 4.860181 4.631254 3.451227 2.152287 2.710048 16 H 4.925741 4.220719 2.780749 2.171434 3.456999 17 C 3.695746 2.460002 1.372152 2.471930 3.770175 18 H 4.603930 3.443903 2.163544 2.797558 4.233443 19 H 4.051944 2.705643 2.149635 3.463782 4.644570 6 7 8 9 10 6 C 0.000000 7 H 2.179439 0.000000 8 H 3.437562 2.491489 0.000000 9 H 2.135026 4.304866 5.002223 0.000000 10 H 1.087665 2.463531 4.306818 2.495366 0.000000 11 O 4.558440 5.780839 4.781237 3.945569 5.463767 12 S 5.014664 5.700717 4.209169 4.963713 5.994321 13 O 6.348795 6.854394 5.014145 6.297089 7.359582 14 C 3.693343 5.303322 4.633159 2.660224 4.590997 15 H 4.052530 5.923067 5.575548 2.462733 4.774588 16 H 4.615404 6.009024 4.923885 3.718672 5.570263 17 C 4.228876 4.592951 2.664016 4.641257 5.314808 18 H 4.934851 5.555824 3.699875 4.940506 6.016320 19 H 4.875037 4.770613 2.452907 5.590117 5.934897 11 12 13 14 15 11 O 0.000000 12 S 1.454180 0.000000 13 O 2.597994 1.428066 0.000000 14 C 2.073950 3.099679 4.140783 0.000000 15 H 2.484980 3.792483 4.841548 1.083761 0.000000 16 H 2.207619 2.983959 3.685157 1.083900 1.811358 17 C 2.898879 2.345838 2.940177 2.882240 3.949075 18 H 2.878084 2.519731 2.805171 2.707279 3.735411 19 H 3.728741 2.808134 3.058444 3.962434 5.023950 16 17 18 19 16 H 0.000000 17 C 2.682663 0.000000 18 H 2.113625 1.085149 0.000000 19 H 3.711811 1.082624 1.792875 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 -2.720092 -1.137807 -0.450703 2 6 0 -1.566447 -1.555023 0.123053 3 6 0 -0.584363 -0.607507 0.644856 4 6 0 -0.884337 0.814463 0.514688 5 6 0 -2.129685 1.198216 -0.140672 6 6 0 -3.011132 0.273670 -0.590304 7 1 0 -3.460082 -1.846235 -0.823540 8 1 0 -1.338412 -2.614469 0.232797 9 1 0 -2.326407 2.266002 -0.243749 10 1 0 -3.948484 0.556387 -1.064075 11 8 0 1.455217 1.184675 -0.556108 12 16 0 1.983924 -0.169152 -0.603632 13 8 0 3.256190 -0.646321 -0.164288 14 6 0 0.045661 1.763739 0.850699 15 1 0 -0.062436 2.803048 0.563142 16 1 0 0.869436 1.590109 1.533405 17 6 0 0.632751 -1.046925 1.101303 18 1 0 1.248276 -0.473768 1.786991 19 1 0 0.889921 -2.098416 1.118784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147525 0.6909791 0.5920345 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 337.3681906997 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005657 0.000529 -0.002245 Ang= 0.70 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) = -0.372893996303E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000060652 0.000077081 -0.000028642 2 6 0.000079826 0.000017702 0.000064121 3 6 -0.000224533 0.000096870 -0.000073240 4 6 -0.000292458 -0.000272507 -0.000145100 5 6 0.000092141 0.000017239 0.000081340 6 6 -0.000032243 -0.000105693 -0.000015500 7 1 0.000001968 0.000000267 -0.000001156 8 1 0.000000319 0.000000514 -0.000002049 9 1 -0.000000308 -0.000001156 -0.000001710 10 1 0.000001917 0.000000376 -0.000001842 11 8 -0.000219849 0.000394660 0.000219144 12 16 -0.000036074 -0.000355090 0.000039150 13 8 0.000011411 -0.000003519 0.000010127 14 6 0.000462865 0.000039564 -0.000226921 15 1 -0.000040747 0.000050499 0.000050201 16 1 0.000004555 0.000012250 0.000047746 17 6 0.000291125 0.000049387 -0.000075056 18 1 -0.000032242 -0.000016592 0.000049362 19 1 -0.000007022 -0.000001853 0.000010027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462865 RMS 0.000135700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403087 RMS 0.000105676 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.06681 0.00670 0.00800 0.00890 0.01115 Eigenvalues --- 0.01666 0.01938 0.02269 0.02284 0.02424 Eigenvalues --- 0.02578 0.02783 0.03045 0.03287 0.04517 Eigenvalues --- 0.04847 0.06394 0.07224 0.07953 0.08575 Eigenvalues --- 0.10285 0.10783 0.10945 0.11141 0.11255 Eigenvalues --- 0.11577 0.14349 0.14842 0.15042 0.16489 Eigenvalues --- 0.20749 0.24914 0.25960 0.26245 0.26413 Eigenvalues --- 0.26764 0.27399 0.27538 0.28045 0.28157 Eigenvalues --- 0.30228 0.40622 0.41841 0.42959 0.45791 Eigenvalues --- 0.49688 0.63681 0.63765 0.66698 0.70920 Eigenvalues --- 0.95178 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 0.72937 -0.31585 -0.27002 -0.19715 0.18667 A20 R7 D30 R9 R6 1 0.16264 -0.15216 0.14541 -0.13077 0.12860 RFO step: Lambda0=5.316564006D-06 Lambda=-3.18418694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232387 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55928 0.00007 0.00000 -0.00009 -0.00009 2.55918 R2 2.73616 -0.00004 0.00000 0.00015 0.00015 2.73631 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76091 -0.00006 0.00000 0.00016 0.00016 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75727 -0.00017 0.00000 0.00052 0.00052 2.75779 R7 2.59299 0.00021 0.00000 -0.00054 -0.00054 2.59245 R8 2.75645 -0.00009 0.00000 0.00010 0.00010 2.75654 R9 2.59032 0.00025 0.00000 -0.00033 -0.00033 2.58999 R10 2.55910 0.00007 0.00000 -0.00007 -0.00007 2.55903 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.74800 0.00032 0.00000 -0.00039 -0.00039 2.74761 R14 3.91920 -0.00036 0.00000 0.00587 0.00587 3.92506 R15 2.69865 0.00001 0.00000 -0.00035 -0.00035 2.69831 R16 2.04801 0.00004 0.00000 0.00004 0.00004 2.04805 R17 2.04827 0.00003 0.00000 0.00003 0.00003 2.04831 R18 2.05063 0.00000 0.00000 -0.00014 -0.00014 2.05050 R19 2.04586 0.00000 0.00000 -0.00006 -0.00006 2.04580 A1 2.10875 -0.00001 0.00000 0.00004 0.00004 2.10879 A2 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 A3 2.05338 0.00000 0.00000 -0.00007 -0.00007 2.05331 A4 2.12247 -0.00003 0.00000 0.00001 0.00001 2.12248 A5 2.11841 0.00001 0.00000 0.00005 0.00005 2.11845 A6 2.04214 0.00002 0.00000 -0.00005 -0.00005 2.04208 A7 2.05102 0.00003 0.00000 -0.00005 -0.00005 2.05097 A8 2.10292 0.00011 0.00000 0.00013 0.00013 2.10305 A9 2.12249 -0.00014 0.00000 0.00000 0.00000 2.12250 A10 2.06236 0.00006 0.00000 -0.00008 -0.00008 2.06228 A11 2.11012 -0.00028 0.00000 0.00000 -0.00001 2.11012 A12 2.10272 0.00022 0.00000 0.00026 0.00026 2.10298 A13 2.12383 -0.00004 0.00000 0.00002 0.00002 2.12385 A14 2.04208 0.00002 0.00000 -0.00005 -0.00005 2.04203 A15 2.11721 0.00002 0.00000 0.00004 0.00004 2.11725 A16 2.09750 -0.00001 0.00000 0.00008 0.00008 2.09758 A17 2.05852 0.00001 0.00000 -0.00008 -0.00008 2.05844 A18 2.12716 0.00001 0.00000 0.00000 0.00000 2.12717 A19 2.12847 -0.00040 0.00000 -0.00033 -0.00033 2.12814 A20 2.24585 -0.00001 0.00000 0.00099 0.00099 2.24683 A21 1.67245 -0.00029 0.00000 0.00045 0.00045 1.67290 A22 2.13106 0.00007 0.00000 0.00018 0.00018 2.13124 A23 2.16410 -0.00006 0.00000 0.00026 0.00026 2.16435 A24 1.72700 0.00025 0.00000 0.00181 0.00181 1.72881 A25 1.43638 0.00004 0.00000 -0.00294 -0.00294 1.43344 A26 1.97855 -0.00001 0.00000 -0.00035 -0.00035 1.97820 A27 2.14622 -0.00002 0.00000 0.00040 0.00040 2.14661 A28 2.12599 0.00000 0.00000 0.00035 0.00035 2.12634 A29 1.94771 0.00000 0.00000 0.00024 0.00024 1.94795 D1 0.02031 0.00001 0.00000 -0.00017 -0.00017 0.02014 D2 3.14142 0.00002 0.00000 -0.00008 -0.00008 3.14134 D3 -3.12221 0.00000 0.00000 -0.00011 -0.00011 -3.12233 D4 -0.00110 0.00001 0.00000 -0.00003 -0.00003 -0.00113 D5 -0.00486 -0.00001 0.00000 0.00004 0.00004 -0.00482 D6 3.13473 -0.00001 0.00000 0.00009 0.00009 3.13482 D7 3.13763 0.00001 0.00000 -0.00002 -0.00002 3.13761 D8 -0.00597 0.00000 0.00000 0.00003 0.00003 -0.00593 D9 -0.01008 0.00000 0.00000 -0.00003 -0.00003 -0.01010 D10 -3.02905 0.00004 0.00000 -0.00076 -0.00076 -3.02982 D11 -3.13204 -0.00001 0.00000 -0.00011 -0.00011 -3.13215 D12 0.13217 0.00003 0.00000 -0.00085 -0.00085 0.13132 D13 -0.01434 -0.00002 0.00000 0.00034 0.00034 -0.01400 D14 -3.02112 -0.00001 0.00000 -0.00117 -0.00117 -3.02229 D15 3.00317 -0.00004 0.00000 0.00109 0.00109 3.00426 D16 -0.00361 -0.00003 0.00000 -0.00041 -0.00041 -0.00402 D17 -2.76920 0.00004 0.00000 -0.00278 -0.00278 -2.77198 D18 -0.03395 -0.00002 0.00000 0.00034 0.00034 -0.03362 D19 0.50012 0.00007 0.00000 -0.00354 -0.00354 0.49657 D20 -3.04783 0.00000 0.00000 -0.00043 -0.00043 -3.04825 D21 0.02998 0.00002 0.00000 -0.00048 -0.00048 0.02950 D22 -3.12295 0.00002 0.00000 -0.00030 -0.00030 -3.12324 D23 3.03735 -0.00002 0.00000 0.00100 0.00100 3.03835 D24 -0.11557 -0.00003 0.00000 0.00118 0.00118 -0.11439 D25 1.07854 -0.00017 0.00000 0.00059 0.00059 1.07913 D26 2.90056 -0.00005 0.00000 0.00313 0.00313 2.90369 D27 -0.39843 -0.00002 0.00000 0.00383 0.00383 -0.39460 D28 -1.92513 -0.00015 0.00000 -0.00092 -0.00092 -1.92605 D29 -0.10311 -0.00003 0.00000 0.00162 0.00162 -0.10149 D30 2.88109 0.00000 0.00000 0.00232 0.00232 2.88340 D31 -0.02073 -0.00001 0.00000 0.00029 0.00029 -0.02044 D32 3.12294 0.00000 0.00000 0.00024 0.00024 3.12318 D33 3.13268 -0.00001 0.00000 0.00010 0.00010 3.13278 D34 -0.00683 0.00000 0.00000 0.00005 0.00005 -0.00678 D35 -1.81380 0.00001 0.00000 -0.00530 -0.00530 -1.81909 D36 -0.99478 0.00009 0.00000 0.00483 0.00483 -0.98994 D37 3.12707 0.00003 0.00000 0.00411 0.00411 3.13118 D38 1.16237 0.00006 0.00000 0.00495 0.00495 1.16732 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.011420 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy= 1.066392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729053 -1.117664 -0.458520 2 6 0 -1.577779 -1.549277 0.109199 3 6 0 -0.587794 -0.614426 0.639096 4 6 0 -0.877377 0.811252 0.523706 5 6 0 -2.121038 1.210766 -0.125527 6 6 0 -3.009857 0.297358 -0.583227 7 1 0 -3.474844 -1.816691 -0.837479 8 1 0 -1.357455 -2.611447 0.207815 9 1 0 -2.310086 2.280967 -0.217302 10 1 0 -3.945816 0.591745 -1.052630 11 8 0 1.466601 1.175724 -0.546739 12 16 0 1.981156 -0.182556 -0.612654 13 8 0 3.249647 -0.679163 -0.184682 14 6 0 0.059574 1.750009 0.869111 15 1 0 -0.042191 2.793570 0.594880 16 1 0 0.884310 1.562547 1.547011 17 6 0 0.626097 -1.067399 1.089979 18 1 0 1.248047 -0.504782 1.778477 19 1 0 0.875672 -2.120807 1.097000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354262 0.000000 3 C 2.458251 1.461098 0.000000 4 C 2.848541 2.496893 1.459360 0.000000 5 C 2.429434 2.822776 2.503360 1.458700 0.000000 6 C 1.447995 2.437285 2.862134 2.457001 1.354179 7 H 1.090162 2.136952 3.458435 3.937733 3.391926 8 H 2.134636 1.089253 2.183226 3.470609 3.911967 9 H 3.432842 3.913265 3.476061 2.182156 1.090638 10 H 2.180724 3.397266 3.948809 3.456636 2.138345 11 O 4.782355 4.138131 2.971763 2.602484 3.612450 12 S 4.804607 3.880080 2.890137 3.232674 4.359659 13 O 6.001010 4.914011 3.925399 4.444714 5.693820 14 C 4.214569 3.760809 2.462224 1.370565 2.456656 15 H 4.860723 4.631872 3.451677 2.152252 2.710325 16 H 4.925655 4.220502 2.780398 2.171437 3.457347 17 C 3.695593 2.459921 1.371865 2.471929 3.770178 18 H 4.604031 3.444235 2.163452 2.797111 4.233092 19 H 4.052158 2.705887 2.149557 3.463931 4.644806 6 7 8 9 10 6 C 0.000000 7 H 2.179464 0.000000 8 H 3.437634 2.491508 0.000000 9 H 2.135014 4.304890 5.002393 0.000000 10 H 1.087668 2.463468 4.306829 2.495366 0.000000 11 O 4.561965 5.784198 4.784068 3.948855 5.467285 12 S 5.014119 5.699902 4.209395 4.963870 5.993506 13 O 6.347741 6.851196 5.011304 6.298735 7.358208 14 C 3.693357 5.303387 4.633312 2.660357 4.591058 15 H 4.052907 5.923620 5.576195 2.462874 4.774998 16 H 4.615533 6.008932 4.923533 3.719286 5.570521 17 C 4.228752 4.592848 2.663978 4.641305 5.314689 18 H 4.934655 5.556080 3.700494 4.940024 6.016124 19 H 4.875246 4.770921 2.453209 5.590354 5.935115 11 12 13 14 15 11 O 0.000000 12 S 1.453972 0.000000 13 O 2.598258 1.427883 0.000000 14 C 2.077055 3.102082 4.145832 0.000000 15 H 2.489412 3.795971 4.848071 1.083780 0.000000 16 H 2.207370 2.985399 3.690372 1.083919 1.811180 17 C 2.901188 2.349062 2.942533 2.882277 3.949534 18 H 2.877237 2.521664 2.809057 2.706196 3.734266 19 H 3.730709 2.811019 3.058889 3.962470 5.024510 16 17 18 19 16 H 0.000000 17 C 2.681822 0.000000 18 H 2.111808 1.085075 0.000000 19 H 3.710752 1.082592 1.792934 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 -2.719022 -1.139128 -0.451256 2 6 0 -1.565898 -1.555243 0.124224 3 6 0 -0.584710 -0.606720 0.646128 4 6 0 -0.885197 0.815243 0.513994 5 6 0 -2.130236 1.197618 -0.142871 6 6 0 -3.010622 0.272145 -0.592563 7 1 0 -3.458281 -1.848228 -0.824252 8 1 0 -1.337484 -2.614467 0.235327 9 1 0 -2.327457 2.265196 -0.247142 10 1 0 -3.947620 0.553850 -1.067641 11 8 0 1.458671 1.186198 -0.554460 12 16 0 1.984074 -0.168628 -0.603800 13 8 0 3.255294 -0.650372 -0.167026 14 6 0 0.043418 1.765184 0.851238 15 1 0 -0.065829 2.804770 0.565047 16 1 0 0.867802 1.591853 1.533313 17 6 0 0.631508 -1.045008 1.105181 18 1 0 1.247182 -0.469815 1.788911 19 1 0 0.889346 -2.096267 1.124670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117703 0.6908233 0.5919375 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 337.3195028000 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000134 -0.000034 Ang= 0.04 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) = -0.372777261106E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.000005521 0.000006733 -0.000002314 2 6 0.000006895 0.000001716 0.000005937 3 6 -0.000016586 0.000013486 -0.000013025 4 6 -0.000023490 -0.000019537 -0.000004207 5 6 0.000007897 -0.000000269 0.000006835 6 6 -0.000001788 -0.000009163 -0.000000868 7 1 0.000000276 0.000000073 -0.000000104 8 1 0.000000122 -0.000000038 -0.000000272 9 1 -0.000000068 -0.000000190 -0.000000105 10 1 0.000000054 0.000000092 -0.000000138 11 8 -0.000008755 0.000024169 0.000030848 12 16 -0.000021278 -0.000029229 0.000003112 13 8 -0.000001832 -0.000001250 0.000003835 14 6 0.000039022 0.000005876 -0.000025486 15 1 -0.000006891 0.000001803 0.000000105 16 1 -0.000003366 0.000000506 0.000005177 17 6 0.000036781 0.000005340 -0.000008940 18 1 -0.000002684 -0.000001982 0.000001942 19 1 0.000001214 0.000001865 -0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039022 RMS 0.000012335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000080466 RMS 0.000018807 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06030 0.00549 0.00743 0.00888 0.01113 Eigenvalues --- 0.01664 0.01903 0.02253 0.02283 0.02402 Eigenvalues --- 0.02579 0.02778 0.03045 0.03282 0.04516 Eigenvalues --- 0.04843 0.06396 0.07223 0.07937 0.08575 Eigenvalues --- 0.10285 0.10783 0.10945 0.11141 0.11255 Eigenvalues --- 0.11576 0.14348 0.14842 0.15041 0.16489 Eigenvalues --- 0.20749 0.24892 0.25953 0.26245 0.26412 Eigenvalues --- 0.26752 0.27398 0.27539 0.28045 0.28154 Eigenvalues --- 0.30160 0.40621 0.41841 0.42944 0.45786 Eigenvalues --- 0.49688 0.63680 0.63758 0.66699 0.70918 Eigenvalues --- 0.95174 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 -0.73498 0.31694 0.27140 0.19538 -0.18120 A20 R7 D30 R9 R6 1 -0.16314 0.14967 -0.14446 0.12925 -0.12751 RFO step: Lambda0=9.265672374D-08 Lambda=-1.12486648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052749 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00001 0.00000 -0.00001 -0.00001 2.55917 R2 2.73631 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 -0.00001 0.00000 0.00002 0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75779 -0.00002 0.00000 0.00006 0.00006 2.75785 R7 2.59245 0.00003 0.00000 -0.00003 -0.00003 2.59241 R8 2.75654 -0.00001 0.00000 0.00003 0.00003 2.75657 R9 2.58999 0.00000 0.00000 -0.00006 -0.00006 2.58993 R10 2.55903 0.00001 0.00000 -0.00001 -0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74761 0.00002 0.00000 -0.00008 -0.00008 2.74753 R14 3.92506 -0.00005 0.00000 0.00107 0.00107 3.92613 R15 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R18 2.05050 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12248 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10305 0.00002 0.00000 -0.00002 -0.00002 2.10303 A9 2.12250 -0.00002 0.00000 0.00002 0.00002 2.12252 A10 2.06228 0.00001 0.00000 -0.00003 -0.00003 2.06225 A11 2.11012 -0.00006 0.00000 0.00005 0.00005 2.11017 A12 2.10298 0.00004 0.00000 0.00001 0.00001 2.10299 A13 2.12385 -0.00001 0.00000 0.00002 0.00002 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12814 -0.00008 0.00000 0.00009 0.00009 2.12823 A20 2.24683 0.00000 0.00000 0.00013 0.00013 2.24697 A21 1.67290 -0.00007 0.00000 0.00012 0.00012 1.67302 A22 2.13124 0.00002 0.00000 -0.00004 -0.00004 2.13120 A23 2.16435 -0.00002 0.00000 0.00004 0.00004 2.16440 A24 1.72881 0.00005 0.00000 0.00029 0.00029 1.72910 A25 1.43344 0.00001 0.00000 -0.00062 -0.00062 1.43281 A26 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A27 2.14661 0.00000 0.00000 0.00002 0.00002 2.14663 A28 2.12634 0.00000 0.00000 0.00004 0.00004 2.12638 A29 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D6 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13481 D7 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13760 D8 -0.00593 0.00000 0.00000 -0.00001 -0.00001 -0.00594 D9 -0.01010 0.00000 0.00000 0.00005 0.00005 -0.01006 D10 -3.02982 0.00001 0.00000 -0.00003 -0.00003 -3.02985 D11 -3.13215 0.00000 0.00000 0.00003 0.00003 -3.13212 D12 0.13132 0.00001 0.00000 -0.00005 -0.00005 0.13127 D13 -0.01400 -0.00001 0.00000 -0.00005 -0.00005 -0.01405 D14 -3.02229 0.00000 0.00000 -0.00022 -0.00022 -3.02251 D15 3.00426 -0.00001 0.00000 0.00003 0.00003 3.00429 D16 -0.00402 -0.00001 0.00000 -0.00015 -0.00015 -0.00417 D17 -2.77198 0.00000 0.00000 -0.00027 -0.00027 -2.77225 D18 -0.03362 0.00000 0.00000 0.00000 0.00000 -0.03362 D19 0.49657 0.00001 0.00000 -0.00035 -0.00035 0.49622 D20 -3.04825 0.00001 0.00000 -0.00008 -0.00008 -3.04834 D21 0.02950 0.00001 0.00000 0.00002 0.00002 0.02952 D22 -3.12324 0.00001 0.00000 0.00002 0.00002 -3.12322 D23 3.03835 -0.00001 0.00000 0.00019 0.00019 3.03855 D24 -0.11439 -0.00001 0.00000 0.00020 0.00020 -0.11420 D25 1.07913 -0.00004 0.00000 -0.00026 -0.00026 1.07887 D26 2.90369 -0.00002 0.00000 0.00015 0.00015 2.90384 D27 -0.39460 -0.00001 0.00000 0.00041 0.00041 -0.39419 D28 -1.92605 -0.00004 0.00000 -0.00044 -0.00044 -1.92649 D29 -0.10149 -0.00001 0.00000 -0.00002 -0.00002 -0.10151 D30 2.88340 0.00000 0.00000 0.00024 0.00024 2.88364 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02042 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13278 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -1.81909 0.00001 0.00000 -0.00144 -0.00144 -1.82053 D36 -0.98994 0.00002 0.00000 0.00153 0.00153 -0.98841 D37 3.13118 0.00001 0.00000 0.00148 0.00148 3.13266 D38 1.16732 0.00001 0.00000 0.00155 0.00155 1.16887 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-9.914917D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728904 -1.117720 -0.458586 2 6 0 -1.577634 -1.549229 0.109205 3 6 0 -0.587737 -0.614290 0.639133 4 6 0 -0.877438 0.811394 0.523746 5 6 0 -2.121107 1.210772 -0.125583 6 6 0 -3.009809 0.297286 -0.583333 7 1 0 -3.474621 -1.816808 -0.837578 8 1 0 -1.357227 -2.611381 0.207851 9 1 0 -2.310248 2.280956 -0.217380 10 1 0 -3.945760 0.591587 -1.052810 11 8 0 1.467471 1.175882 -0.546082 12 16 0 1.980935 -0.182723 -0.612906 13 8 0 3.249174 -0.680691 -0.185814 14 6 0 0.059274 1.750249 0.869400 15 1 0 -0.042679 2.793821 0.595280 16 1 0 0.884096 1.562822 1.547199 17 6 0 0.626125 -1.067191 1.090115 18 1 0 1.248126 -0.504428 1.778444 19 1 0 0.875778 -2.120581 1.097213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496930 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458713 0.000000 6 C 1.448003 2.437284 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134634 1.089255 2.183229 3.470644 3.911975 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456652 2.138340 11 O 4.783077 4.138634 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232730 4.359595 13 O 6.000235 4.913194 3.925153 4.445077 5.693960 14 C 4.214586 3.760841 2.462253 1.370531 2.456642 15 H 4.860720 4.631894 3.451700 2.152198 2.710268 16 H 4.925673 4.220522 2.780412 2.171428 3.457366 17 C 3.695571 2.459898 1.371846 2.471953 3.770188 18 H 4.604042 3.444255 2.163444 2.797083 4.233080 19 H 4.052157 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491511 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949733 5.468203 12 S 5.013862 5.699457 4.208961 4.963911 5.993229 13 O 6.347387 6.850181 5.010136 6.299168 7.357816 14 C 3.693346 5.303403 4.633351 2.660334 4.591045 15 H 4.052860 5.923615 5.576230 2.462786 4.774943 16 H 4.615543 6.008950 4.923551 3.719312 5.570534 17 C 4.228739 4.592825 2.663944 4.641326 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453194 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598292 1.427869 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083780 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349059 2.942408 2.882360 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962562 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 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 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 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 337.3147030141 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000017 -0.000035 Ang= 0.02 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) = -0.372778065696E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 0.000000948 -0.000001046 0.000000261 2 6 -0.000001245 -0.000000397 -0.000000736 3 6 0.000004264 -0.000001978 0.000001963 4 6 0.000001224 0.000002440 0.000003760 5 6 -0.000000926 -0.000000063 -0.000001221 6 6 0.000000243 0.000001364 0.000000082 7 1 -0.000000017 -0.000000027 0.000000070 8 1 -0.000000110 0.000000006 0.000000146 9 1 -0.000000098 -0.000000015 0.000000110 10 1 -0.000000012 0.000000017 0.000000096 11 8 0.000000477 -0.000001689 -0.000000395 12 16 0.000002287 0.000003628 -0.000003913 13 8 -0.000000970 0.000000093 0.000000928 14 6 -0.000001421 -0.000001859 -0.000003112 15 1 0.000001118 -0.000000044 -0.000000287 16 1 -0.000001073 -0.000000380 0.000001241 17 6 -0.000004264 0.000000336 0.000000809 18 1 -0.000000385 -0.000000397 0.000000452 19 1 -0.000000039 0.000000014 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009191 RMS 0.000002140 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06448 0.00563 0.00748 0.00887 0.01113 Eigenvalues --- 0.01671 0.01932 0.02266 0.02284 0.02418 Eigenvalues --- 0.02590 0.02783 0.03046 0.03293 0.04513 Eigenvalues --- 0.04850 0.06396 0.07223 0.07949 0.08572 Eigenvalues --- 0.10285 0.10783 0.10945 0.11142 0.11255 Eigenvalues --- 0.11591 0.14348 0.14842 0.15041 0.16488 Eigenvalues --- 0.20747 0.24920 0.25960 0.26245 0.26413 Eigenvalues --- 0.26761 0.27400 0.27538 0.28045 0.28158 Eigenvalues --- 0.30168 0.40622 0.41841 0.42950 0.45787 Eigenvalues --- 0.49693 0.63682 0.63770 0.66702 0.70920 Eigenvalues --- 0.95268 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 -0.73708 0.31069 0.26653 0.19739 -0.18254 A20 R7 D30 R9 R6 1 -0.16201 0.15146 -0.14609 0.13091 -0.12874 RFO step: Lambda0=7.627403986D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 3.92613 0.00000 0.00000 -0.00012 -0.00012 3.92601 R15 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12823 0.00001 0.00000 0.00000 0.00000 2.12823 A20 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A21 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A22 2.13120 0.00000 0.00000 0.00001 0.00001 2.13122 A23 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A24 1.72910 -0.00001 0.00000 -0.00007 -0.00007 1.72903 A25 1.43281 0.00000 0.00000 0.00008 0.00008 1.43289 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A28 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A29 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01005 D10 -3.02985 0.00000 0.00000 0.00002 0.00002 -3.02983 D11 -3.13212 0.00000 0.00000 0.00002 0.00002 -3.13211 D12 0.13127 0.00000 0.00000 0.00002 0.00002 0.13129 D13 -0.01405 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00429 0.00000 0.00000 -0.00002 -0.00002 3.00427 D16 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00415 D17 -2.77225 0.00000 0.00000 0.00000 0.00000 -2.77225 D18 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D19 0.49622 0.00000 0.00000 0.00000 0.00000 0.49623 D20 -3.04834 0.00000 0.00000 0.00004 0.00004 -3.04830 D21 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D22 -3.12322 0.00000 0.00000 0.00000 0.00000 -3.12322 D23 3.03855 0.00000 0.00000 -0.00003 -0.00003 3.03852 D24 -0.11420 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D25 1.07887 0.00001 0.00000 0.00002 0.00002 1.07889 D26 2.90384 0.00000 0.00000 -0.00004 -0.00004 2.90381 D27 -0.39419 0.00000 0.00000 -0.00009 -0.00009 -0.39429 D28 -1.92649 0.00001 0.00000 0.00006 0.00006 -1.92643 D29 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D30 2.88364 0.00000 0.00000 -0.00005 -0.00005 2.88359 D31 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82053 0.00000 0.00000 0.00013 0.00013 -1.82041 D36 -0.98841 0.00000 0.00000 -0.00006 -0.00006 -0.98847 D37 3.13266 0.00000 0.00000 -0.00006 -0.00006 3.13259 D38 1.16887 0.00000 0.00000 -0.00008 -0.00008 1.16879 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-6.405371D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0776 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9385 -DE/DX = 0.0 ! ! A20 A(11,12,13) 128.7417 -DE/DX = 0.0 ! ! A21 A(4,14,11) 95.8568 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.109 -DE/DX = 0.0 ! ! A23 A(4,14,16) 124.0109 -DE/DX = 0.0 ! ! A24 A(11,14,15) 99.0698 -DE/DX = 0.0 ! ! A25 A(11,14,16) 82.0941 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3439 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.993 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8326 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6107 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2773 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6112 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.771 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5763 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5974 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4574 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5214 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8052 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1771 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1331 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2388 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.838 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9263 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4315 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6567 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6913 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9475 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0958 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.543 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8144 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3778 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5855 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3797 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8163 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2204 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9457 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.388 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3088 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -56.6317 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.488 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 66.9715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728904 -1.117720 -0.458586 2 6 0 -1.577634 -1.549229 0.109205 3 6 0 -0.587737 -0.614290 0.639133 4 6 0 -0.877438 0.811394 0.523746 5 6 0 -2.121107 1.210772 -0.125583 6 6 0 -3.009809 0.297286 -0.583333 7 1 0 -3.474621 -1.816808 -0.837578 8 1 0 -1.357227 -2.611381 0.207851 9 1 0 -2.310248 2.280956 -0.217380 10 1 0 -3.945760 0.591587 -1.052810 11 8 0 1.467471 1.175882 -0.546082 12 16 0 1.980935 -0.182723 -0.612906 13 8 0 3.249174 -0.680691 -0.185814 14 6 0 0.059274 1.750249 0.869400 15 1 0 -0.042679 2.793821 0.595280 16 1 0 0.884096 1.562822 1.547199 17 6 0 0.626125 -1.067191 1.090115 18 1 0 1.248126 -0.504428 1.778444 19 1 0 0.875778 -2.120581 1.097213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496930 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458713 0.000000 6 C 1.448003 2.437284 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134634 1.089255 2.183229 3.470644 3.911975 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456652 2.138340 11 O 4.783077 4.138634 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232730 4.359595 13 O 6.000235 4.913194 3.925153 4.445077 5.693960 14 C 4.214586 3.760841 2.462253 1.370531 2.456642 15 H 4.860720 4.631894 3.451700 2.152198 2.710268 16 H 4.925673 4.220522 2.780412 2.171428 3.457366 17 C 3.695571 2.459898 1.371846 2.471953 3.770188 18 H 4.604042 3.444255 2.163444 2.797083 4.233080 19 H 4.052157 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491511 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949733 5.468203 12 S 5.013862 5.699457 4.208961 4.963911 5.993229 13 O 6.347387 6.850181 5.010136 6.299168 7.357816 14 C 3.693346 5.303403 4.633351 2.660334 4.591045 15 H 4.052860 5.923615 5.576230 2.462786 4.774943 16 H 4.615543 6.008950 4.923551 3.719312 5.570534 17 C 4.228739 4.592825 2.663944 4.641326 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453194 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598292 1.427869 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083780 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349059 2.942408 2.882360 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962562 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 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 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29042 -0.16788 0.37551 -0.14891 2 1PX 0.00532 0.08267 -0.03732 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03370 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31355 -0.15228 0.15300 -0.36896 6 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11234 -0.04610 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06749 0.38694 -0.10598 -0.27093 -0.31981 10 1PX 0.02935 -0.04239 0.05034 -0.15110 -0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03436 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29620 0.27745 14 1PX 0.02075 -0.01403 0.05370 -0.17128 -0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01234 0.31334 -0.14634 0.12575 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10196 0.05334 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01299 21 6 C 1S 0.00692 0.28450 -0.16337 0.35599 0.19453 22 1PX 0.00475 0.10053 -0.04687 0.03778 0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02718 25 7 H 1S 0.00148 0.08377 -0.05253 0.14490 -0.06085 26 8 H 1S 0.00777 0.09560 -0.04689 0.04019 -0.16973 27 9 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 28 10 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 29 11 O 1S 0.40300 0.17224 0.59208 0.15133 0.03338 30 1PX 0.10520 -0.01916 0.04833 0.06493 -0.01664 31 1PY -0.21447 -0.04576 -0.17579 -0.05216 0.01445 32 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01549 33 12 S 1S 0.62414 -0.03482 0.04121 0.03670 -0.00783 34 1PX 0.15324 -0.15556 -0.28714 0.00748 0.03909 35 1PY 0.12468 0.09537 0.32015 0.08974 0.01915 36 1PZ 0.11729 -0.01003 -0.05770 -0.04703 -0.01499 37 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 38 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 39 1D-1 -0.01115 0.00664 0.01361 0.00006 0.00207 40 1D+2 0.00544 -0.02478 -0.07263 -0.01774 0.00298 41 1D-2 -0.07479 0.00617 -0.00817 -0.01074 -0.00621 42 13 O 1S 0.47653 -0.24401 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1.06148 25 7 H 1S 0.85873 26 8 H 1S 0.83941 27 9 H 1S 0.85668 28 10 H 1S 0.84551 29 11 O 1S 1.88482 30 1PX 1.62248 31 1PY 1.50552 32 1PZ 1.62599 33 12 S 1S 1.88047 34 1PX 0.80205 35 1PY 0.82766 36 1PZ 0.81830 37 1D 0 0.07276 38 1D+1 0.05373 39 1D-1 0.04771 40 1D+2 0.09634 41 1D-2 0.20283 42 13 O 1S 1.87490 43 1PX 1.49500 44 1PY 1.62547 45 1PZ 1.63781 46 14 C 1S 1.13749 47 1PX 0.96653 48 1PY 1.06761 49 1PZ 0.91757 50 15 H 1S 0.85224 51 16 H 1S 0.85240 52 17 C 1S 1.12853 53 1PX 1.08292 54 1PY 1.17446 55 1PZ 1.15752 56 18 H 1S 0.82142 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089205 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204493 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198145 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204493 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198145 13 O -0.633174 14 C 0.206160 17 C -0.188154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147030141D+02 E-N=-6.031462084761D+02 KE=-3.430468384287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101676 -1.079849 3 O -1.080564 -0.893060 4 O -1.018452 -1.014052 5 O -0.992435 -1.003333 6 O -0.905684 -0.908851 7 O -0.848907 -0.859792 8 O -0.775896 -0.777238 9 O -0.747671 -0.660455 10 O -0.716777 -0.679365 11 O -0.636860 -0.621375 12 O -0.613535 -0.578998 13 O -0.593759 -0.609629 14 O -0.561401 -0.453676 15 O -0.544894 -0.420824 16 O -0.540172 -0.425685 17 O -0.531521 -0.525533 18 O -0.518627 -0.427111 19 O -0.513117 -0.530803 20 O -0.496814 -0.469514 21 O -0.481660 -0.445771 22 O -0.457806 -0.442644 23 O -0.443663 -0.332498 24 O -0.436216 -0.436622 25 O -0.427613 -0.277547 26 O -0.401416 -0.384037 27 O -0.380396 -0.366196 28 O -0.343877 -0.288708 29 O -0.312838 -0.335544 30 V -0.038828 -0.289055 31 V -0.013116 -0.177993 32 V 0.022820 -0.163616 33 V 0.030636 -0.238925 34 V 0.040731 -0.195665 35 V 0.088662 -0.205901 36 V 0.100920 -0.068849 37 V 0.138640 -0.214491 38 V 0.140111 -0.210252 39 V 0.156061 -0.225796 40 V 0.165487 -0.197081 41 V 0.179583 -0.216202 42 V 0.185503 -0.207827 43 V 0.189861 -0.214366 44 V 0.203147 -0.217397 45 V 0.205691 -0.239000 46 V 0.209842 -0.244557 47 V 0.210878 -0.255912 48 V 0.212359 -0.238419 49 V 0.219693 -0.221980 50 V 0.221226 -0.212582 51 V 0.222684 -0.224491 52 V 0.234451 -0.256053 53 V 0.279225 -0.063809 54 V 0.288627 -0.119638 55 V 0.294521 -0.095715 56 V 0.299865 -0.102750 57 V 0.331072 -0.035812 Total kinetic energy from orbitals=-3.430468384287D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|LLT15|18-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.7289043037, -1.117719953,-0.4585864969|C,-1.5776343442,-1.549229215,0.1092048075|C ,-0.5877366357,-0.614290311,0.6391332542|C,-0.8774376218,0.8113937435, 0.5237458196|C,-2.1211070141,1.2107724141,-0.1255831098|C,-3.009808683 2,0.2972861785,-0.5833334635|H,-3.474621412,-1.8168078631,-0.837578120 1|H,-1.3572269665,-2.6113808273,0.2078511627|H,-2.3102479441,2.2809558 988,-0.2173797802|H,-3.9457603042,0.5915869549,-1.0528095624|O,1.46747 08049,1.175881502,-0.5460820877|S,1.9809354525,-0.1827227533,-0.612906 1874|O,3.2491738471,-0.6806910285,-0.1858136229|C,0.0592744236,1.75024 89426,0.8694000355|H,-0.0426786052,2.7938210199,0.5952799876|H,0.88409 56442,1.5628224111,1.5471989566|C,0.6261245066,-1.0671905911,1.0901151 322|H,1.2481264198,-0.5044276585,1.7784438727|H,0.8757777357,-2.120580 8647,1.0972134024||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RM SD=6.036e-009|RMSF=1.532e-006|Dipole=-1.1083503,0.2302469,-0.1439518|P G=C01 [X(C8H8O2S1)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 19:53:06 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7289043037,-1.117719953,-0.4585864969 C,0,-1.5776343442,-1.549229215,0.1092048075 C,0,-0.5877366357,-0.614290311,0.6391332542 C,0,-0.8774376218,0.8113937435,0.5237458196 C,0,-2.1211070141,1.2107724141,-0.1255831098 C,0,-3.0098086832,0.2972861785,-0.5833334635 H,0,-3.474621412,-1.8168078631,-0.8375781201 H,0,-1.3572269665,-2.6113808273,0.2078511627 H,0,-2.3102479441,2.2809558988,-0.2173797802 H,0,-3.9457603042,0.5915869549,-1.0528095624 O,0,1.4674708049,1.175881502,-0.5460820877 S,0,1.9809354525,-0.1827227533,-0.6129061874 O,0,3.2491738471,-0.6806910285,-0.1858136229 C,0,0.0592744236,1.7502489426,0.8694000355 H,0,-0.0426786052,2.7938210199,0.5952799876 H,0,0.8840956442,1.5628224111,1.5471989566 C,0,0.6261245066,-1.0671905911,1.0901151322 H,0,1.2481264198,-0.5044276585,1.7784438727 H,0,0.8757777357,-2.1205808647,1.0972134024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0776 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5124 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4945 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6113 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9036 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.9385 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 128.7417 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 95.8568 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.109 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 124.0109 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 99.0698 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 82.0941 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.993 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.8326 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6107 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2773 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.771 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3405 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5763 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5974 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4574 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5214 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8052 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1771 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1331 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2388 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.838 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9263 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4315 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6567 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6913 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9475 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0958 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.543 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.8144 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.3778 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.5855 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.3797 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8163 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.2204 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1703 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9457 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.496 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.388 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.3088 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -56.6317 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 179.488 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 66.9715 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 -2.728904 -1.117720 -0.458586 2 6 0 -1.577634 -1.549229 0.109205 3 6 0 -0.587737 -0.614290 0.639133 4 6 0 -0.877438 0.811394 0.523746 5 6 0 -2.121107 1.210772 -0.125583 6 6 0 -3.009809 0.297286 -0.583333 7 1 0 -3.474621 -1.816808 -0.837578 8 1 0 -1.357227 -2.611381 0.207851 9 1 0 -2.310248 2.280956 -0.217380 10 1 0 -3.945760 0.591587 -1.052810 11 8 0 1.467471 1.175882 -0.546082 12 16 0 1.980935 -0.182723 -0.612906 13 8 0 3.249174 -0.680691 -0.185814 14 6 0 0.059274 1.750249 0.869400 15 1 0 -0.042679 2.793821 0.595280 16 1 0 0.884096 1.562822 1.547199 17 6 0 0.626125 -1.067191 1.090115 18 1 0 1.248126 -0.504428 1.778444 19 1 0 0.875778 -2.120581 1.097213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496930 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458713 0.000000 6 C 1.448003 2.437284 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134634 1.089255 2.183229 3.470644 3.911975 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456652 2.138340 11 O 4.783077 4.138634 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232730 4.359595 13 O 6.000235 4.913194 3.925153 4.445077 5.693960 14 C 4.214586 3.760841 2.462253 1.370531 2.456642 15 H 4.860720 4.631894 3.451700 2.152198 2.710268 16 H 4.925673 4.220522 2.780412 2.171428 3.457366 17 C 3.695571 2.459898 1.371846 2.471953 3.770188 18 H 4.604042 3.444255 2.163444 2.797083 4.233080 19 H 4.052157 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491511 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463465 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949733 5.468203 12 S 5.013862 5.699457 4.208961 4.963911 5.993229 13 O 6.347387 6.850181 5.010136 6.299168 7.357816 14 C 3.693346 5.303403 4.633351 2.660334 4.591045 15 H 4.052860 5.923615 5.576230 2.462786 4.774943 16 H 4.615543 6.008950 4.923551 3.719312 5.570534 17 C 4.228739 4.592825 2.663944 4.641326 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453194 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598292 1.427869 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083780 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349059 2.942408 2.882360 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962562 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 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 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137495156924 -2.153669795677 -0.852469001473 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 -2.958382414202 -2.939096144605 0.235621432786 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 -1.104747061962 -1.145850162829 1.221486403753 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 -1.673219096462 1.541104182421 0.970833726877 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 -4.026025152208 2.262631801098 -0.271089717217 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 -5.689134087228 0.513037974493 -1.120529920910 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 -6.534073607707 -3.494253000061 -1.557058585758 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 -2.526281297157 -4.940562726305 0.446346146654 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 -4.399200741888 4.279900672958 -0.468890400179 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 H10 Shell 10 S 6 bf 28 - 28 -7.459796100247 1.044628868784 -2.018767313501 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 O11 Shell 11 SP 6 bf 29 - 32 2.757868119900 2.242194815498 -1.046936597641 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 S12 Shell 12 SPD 6 bf 33 - 41 3.749103131137 -0.318576887694 -1.140935992099 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 O13 Shell 13 SP 6 bf 42 - 45 6.150983688014 -1.230868384185 -0.316670563035 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 C14 Shell 14 SP 6 bf 46 - 49 0.080808859484 3.336919035048 1.608143561041 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 H15 Shell 15 S 6 bf 50 - 50 -0.126262948077 5.301254433123 1.066844062778 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 H16 Shell 16 S 6 bf 51 - 51 1.638771296446 3.010123946907 2.897133646752 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 C17 Shell 17 SP 6 bf 52 - 55 1.193571420903 -1.973291013284 2.089635488017 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 H18 Shell 18 S 6 bf 56 - 56 2.356836396164 -0.885433901146 3.381107334914 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 1.681278572567 -3.959754801653 2.127326430094 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 337.3147030141 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\da_q3_llt15_pm6_TS.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) = -0.372778065747E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29042 -0.16788 0.37551 -0.14891 2 1PX 0.00532 0.08267 -0.03732 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03370 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31355 -0.15228 0.15300 -0.36896 6 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11234 -0.04610 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06749 0.38694 -0.10598 -0.27093 -0.31981 10 1PX 0.02935 -0.04239 0.05034 -0.15110 -0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03436 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29620 0.27745 14 1PX 0.02075 -0.01403 0.05370 -0.17128 -0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01234 0.31334 -0.14634 0.12575 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10196 0.05334 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01299 21 6 C 1S 0.00692 0.28450 -0.16337 0.35599 0.19453 22 1PX 0.00475 0.10053 -0.04687 0.03778 0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02718 25 7 H 1S 0.00148 0.08377 -0.05253 0.14490 -0.06085 26 8 H 1S 0.00777 0.09560 -0.04689 0.04019 -0.16973 27 9 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 28 10 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 29 11 O 1S 0.40300 0.17224 0.59208 0.15133 0.03338 30 1PX 0.10520 -0.01916 0.04833 0.06493 -0.01664 31 1PY -0.21447 -0.04576 -0.17579 -0.05216 0.01445 32 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01549 33 12 S 1S 0.62414 -0.03482 0.04121 0.03670 -0.00783 34 1PX 0.15324 -0.15556 -0.28714 0.00748 0.03909 35 1PY 0.12468 0.09537 0.32015 0.08974 0.01915 36 1PZ 0.11729 -0.01003 -0.05770 -0.04703 -0.01499 37 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 38 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 39 1D-1 -0.01115 0.00664 0.01361 0.00006 0.00207 40 1D+2 0.00544 -0.02478 -0.07263 -0.01774 0.00298 41 1D-2 -0.07479 0.00617 -0.00817 -0.01074 -0.00621 42 13 O 1S 0.47653 -0.24401 -0.49701 -0.03438 0.04953 43 1PX -0.23622 0.07412 0.13657 0.01028 -0.00386 44 1PY 0.11711 -0.02570 -0.02516 0.01212 0.00986 45 1PZ -0.06830 0.03242 0.05103 -0.00947 -0.00913 46 14 C 1S 0.03902 0.20250 0.00422 -0.35195 0.29783 47 1PX 0.00704 -0.05692 0.03668 0.04905 -0.08986 48 1PY -0.02376 -0.08028 0.00042 0.08844 -0.01653 49 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 50 15 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 51 16 H 1S 0.03050 0.07830 0.01718 -0.15475 0.09022 52 17 C 1S 0.09248 0.17711 -0.02935 -0.29953 -0.30794 53 1PX 0.01508 -0.09345 0.01913 0.07319 0.10421 54 1PY 0.02790 0.04497 0.00930 -0.06394 0.01430 55 1PZ -0.02721 -0.03525 0.00458 0.01837 0.03989 56 18 H 1S 0.05520 0.06382 -0.00560 -0.13607 -0.09488 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26576 0.10559 0.14542 -0.19174 2 1PX 0.08559 -0.18384 -0.14762 -0.00135 0.05209 3 1PY -0.16064 0.08740 0.17028 -0.11661 0.12763 4 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29715 -0.04868 0.12728 6 1PX -0.17805 -0.11897 -0.02563 -0.16423 0.19337 7 1PY -0.03352 -0.05229 0.20079 -0.04617 0.03843 8 1PZ -0.08746 -0.06515 -0.00814 -0.09061 0.09388 9 3 C 1S -0.15306 -0.16657 0.20029 -0.16260 0.13014 10 1PX -0.14890 0.23832 -0.02317 0.05169 -0.10684 11 1PY 0.04239 -0.03090 0.31806 0.09739 -0.10793 12 1PZ -0.06096 0.10572 0.00149 0.00068 -0.07646 13 4 C 1S 0.10520 -0.20154 0.22711 0.13990 -0.15581 14 1PX 0.14442 0.18321 0.10340 -0.08942 0.12489 15 1PY 0.13548 0.11253 -0.28261 0.08292 -0.06001 16 1PZ 0.06293 0.08343 0.06120 -0.03757 0.06834 17 5 C 1S -0.29639 -0.17199 -0.28256 0.08109 -0.10916 18 1PX 0.14322 -0.15734 0.06829 0.15536 -0.19426 19 1PY 0.05005 -0.02313 -0.18796 0.05888 -0.06538 20 1PZ 0.07048 -0.08485 0.03767 0.08281 -0.10093 21 6 C 1S -0.25340 0.30966 0.09792 -0.16778 0.18872 22 1PX -0.03507 -0.12679 -0.06211 0.05788 -0.07496 23 1PY -0.20857 -0.13699 -0.22855 -0.06905 0.10493 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S 0.15552 0.17756 0.05644 0.11269 -0.16630 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02147 0.06551 27 9 H 1S -0.12272 -0.06709 -0.24895 0.04955 -0.06185 28 10 H 1S -0.12190 0.19838 0.04968 -0.12428 0.15277 29 11 O 1S 0.05049 -0.04618 -0.03664 -0.41143 -0.30348 30 1PX -0.03123 -0.04678 0.00921 0.08622 0.05598 31 1PY 0.03598 0.02006 -0.03586 -0.24657 -0.16212 32 1PZ 0.03221 0.06665 -0.02039 -0.03958 0.01663 33 12 S 1S -0.03710 0.01419 0.00790 0.41390 0.31701 34 1PX 0.04397 -0.04526 0.00499 -0.07478 -0.00702 35 1PY 0.01866 -0.04691 0.01637 -0.03753 -0.00533 36 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04348 37 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 38 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 39 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 40 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 41 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 42 13 O 1S 0.06761 -0.04544 0.00985 -0.41211 -0.29645 43 1PX 0.00663 -0.01564 0.00522 -0.19167 -0.15649 44 1PY 0.00847 -0.01254 0.00731 0.05161 0.06852 45 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07750 46 14 C 1S 0.37823 0.26301 -0.15398 -0.11645 0.20960 47 1PX -0.01656 0.09877 -0.03091 -0.14313 0.11430 48 1PY 0.00056 0.04045 -0.18317 -0.06418 0.09307 49 1PZ -0.00078 0.05377 0.00329 -0.01973 0.09783 50 15 H 1S 0.17366 0.12867 -0.17567 -0.08343 0.13065 51 16 H 1S 0.16103 0.18874 -0.07484 -0.11667 0.17105 52 17 C 1S -0.32729 0.32717 -0.16773 0.10095 -0.24094 53 1PX 0.03948 0.09166 -0.07835 0.16433 -0.11442 54 1PY 0.00042 0.01058 0.15467 0.00907 0.03071 55 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 56 18 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 57 19 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00427 -0.02843 2 1PX 0.27513 0.12698 0.10995 0.00959 -0.16913 3 1PY 0.18983 -0.27659 0.12774 -0.00344 -0.10031 4 1PZ 0.14156 0.06506 0.05645 0.09734 -0.02896 5 2 C 1S -0.00751 0.07970 0.17719 0.00425 0.00148 6 1PX -0.12529 -0.20475 0.06596 -0.09702 0.06570 7 1PY 0.25008 -0.18302 -0.20866 -0.02377 -0.07549 8 1PZ -0.05741 -0.09876 0.03373 0.08257 0.11042 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00370 0.03515 10 1PX -0.15025 0.07586 -0.14925 -0.06065 -0.17254 11 1PY 0.07302 0.27015 0.03600 0.01858 0.08690 12 1PZ -0.06407 0.05653 -0.06074 0.23567 0.05451 13 4 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06749 14 1PX -0.11848 0.18833 0.11580 -0.07685 -0.14040 15 1PY -0.14140 -0.20249 0.13188 0.00398 -0.14860 16 1PZ -0.05575 0.10835 0.04902 0.23940 0.02312 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00559 0.01404 18 1PX -0.00478 -0.25132 0.03364 -0.08451 0.05743 19 1PY -0.27970 0.06208 -0.22374 -0.04685 0.00836 20 1PZ -0.00071 -0.12404 0.01628 0.08628 0.08614 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01727 22 1PX 0.32492 0.00223 -0.13981 0.00300 -0.14046 23 1PY -0.04229 0.31659 0.03663 0.02911 0.02775 24 1PZ 0.16629 0.00450 -0.07113 0.09384 -0.02218 25 7 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12427 26 8 H 1S -0.17875 0.11331 0.24418 0.01022 0.07232 27 9 H 1S -0.17839 0.10808 -0.25044 -0.03103 0.00012 28 10 H 1S -0.25656 0.03840 0.20746 -0.01930 0.09043 29 11 O 1S 0.01704 -0.02839 0.01985 -0.12512 0.22130 30 1PX -0.02629 -0.04996 -0.03851 0.42058 0.07963 31 1PY 0.04988 -0.03383 -0.02349 -0.08978 0.47024 32 1PZ 0.11508 0.14720 -0.01701 -0.27908 0.06456 33 12 S 1S -0.00362 -0.03346 -0.02013 -0.07737 -0.01231 34 1PX -0.01563 -0.05017 -0.02914 0.20614 0.31400 35 1PY -0.03576 0.00323 -0.01830 0.30807 -0.12389 36 1PZ 0.10652 0.12518 0.02460 -0.27363 0.02483 37 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00901 38 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 39 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00239 40 1D+2 0.00130 0.00340 -0.00630 -0.03313 0.04815 41 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02841 42 13 O 1S -0.03599 0.03203 0.02085 0.06363 -0.31545 43 1PX -0.04658 0.01049 0.00251 0.27857 -0.38454 44 1PY -0.00606 -0.00706 -0.03693 0.20125 0.17810 45 1PZ 0.05934 0.09074 0.04090 -0.17374 -0.19002 46 14 C 1S 0.05904 -0.05715 -0.02330 0.05252 -0.03550 47 1PX 0.23427 0.18036 -0.20856 -0.08216 0.13009 48 1PY 0.11901 -0.26776 -0.27721 0.01643 0.03436 49 1PZ 0.09852 0.13155 -0.07999 0.24766 0.06110 50 15 H 1S 0.06890 -0.22918 -0.17241 -0.00514 -0.01023 51 16 H 1S 0.18785 0.15699 -0.12322 0.08725 0.08505 52 17 C 1S 0.07089 -0.06154 0.02578 0.06329 -0.01152 53 1PX 0.25879 0.06937 0.28164 -0.06736 0.09029 54 1PY -0.00762 0.30595 -0.17536 0.00304 -0.04048 55 1PZ 0.12400 0.06828 0.11836 0.26252 0.15584 56 18 H 1S 0.18726 0.13681 0.10474 0.11336 0.08601 57 19 H 1S 0.07758 -0.20236 0.17716 0.01968 0.04170 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02331 0.02695 0.03763 -0.05881 0.00801 2 1PX -0.20292 0.22864 0.12246 0.10161 -0.11274 3 1PY 0.01518 0.07474 0.17684 -0.02854 0.30332 4 1PZ -0.07564 0.13371 0.05221 0.03697 0.10509 5 2 C 1S 0.02208 0.06662 0.00117 0.05272 0.06196 6 1PX 0.19066 -0.11515 -0.05727 -0.08159 0.08319 7 1PY -0.00736 0.43537 -0.00571 -0.11334 -0.10032 8 1PZ 0.12512 -0.02585 -0.03861 -0.04609 0.21006 9 3 C 1S 0.02190 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19947 -0.19944 0.21618 0.09596 -0.00942 11 1PY -0.03161 -0.01132 -0.16550 0.11224 -0.15909 12 1PZ -0.06474 -0.05142 0.09517 0.05433 0.16813 13 4 C 1S 0.02505 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20671 0.13899 0.14169 -0.08175 -0.13451 15 1PY -0.06151 0.03761 0.26099 -0.05180 0.17105 16 1PZ -0.04431 0.09127 0.04452 -0.11531 0.11266 17 5 C 1S 0.02201 -0.06571 -0.00337 -0.07176 0.04171 18 1PX 0.15979 -0.05988 -0.04453 0.07655 0.06096 19 1PY 0.09072 0.44763 -0.00644 -0.10643 0.13168 20 1PZ 0.11881 -0.02132 -0.03985 -0.00669 0.19122 21 6 C 1S -0.02296 -0.03169 0.03746 0.05232 0.02149 22 1PX -0.17134 -0.28854 0.16328 -0.09457 -0.01679 23 1PY -0.10718 -0.03477 -0.10613 0.05676 -0.30626 24 1PZ -0.05839 -0.13634 0.06927 -0.07943 0.14961 25 7 H 1S 0.10234 -0.16877 -0.14373 -0.08177 -0.11741 26 8 H 1S 0.05575 -0.28769 -0.01039 0.08340 0.13060 27 9 H 1S 0.04871 0.29748 -0.00164 -0.11612 0.09893 28 10 H 1S 0.09390 0.19809 -0.12681 0.12680 -0.08606 29 11 O 1S -0.16467 0.02515 0.01462 -0.00376 0.05781 30 1PX 0.19830 0.01105 0.20883 0.02429 -0.17641 31 1PY -0.20205 0.03695 0.17314 0.03490 -0.02627 32 1PZ 0.33160 -0.03087 0.28038 -0.05409 -0.05889 33 12 S 1S -0.08459 -0.01278 -0.09968 -0.00941 0.04065 34 1PX -0.06170 0.02730 0.21435 0.00943 -0.10211 35 1PY 0.22079 -0.00733 0.14113 0.03327 -0.15832 36 1PZ 0.34467 0.01217 0.26335 0.04899 -0.03999 37 1D 0 0.02518 0.00338 0.01995 0.01325 -0.00744 38 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 39 1D-1 0.03560 -0.00643 0.02980 -0.00829 -0.01527 40 1D+2 -0.04122 0.00034 0.02529 0.00632 -0.00607 41 1D-2 0.03919 0.00125 0.06339 0.01590 -0.05733 42 13 O 1S 0.08906 -0.02427 -0.14031 -0.00538 0.01101 43 1PX 0.13395 -0.03737 -0.13286 -0.00422 -0.10333 44 1PY 0.13582 0.01141 0.36541 0.06511 -0.26203 45 1PZ 0.40533 0.00886 0.15479 0.07313 -0.04538 46 14 C 1S -0.02896 -0.02076 -0.01276 -0.02967 -0.03302 47 1PX 0.12095 -0.11886 -0.16005 -0.17494 0.02603 48 1PY 0.07119 -0.04017 -0.19330 0.42926 -0.11919 49 1PZ 0.10511 -0.05702 -0.09975 -0.26523 0.13861 50 15 H 1S 0.00428 -0.01016 -0.11658 0.35519 -0.13452 51 16 H 1S 0.11010 -0.09511 -0.11403 -0.27054 0.09135 52 17 C 1S -0.04929 0.01753 0.00552 0.03640 -0.03573 53 1PX 0.14354 0.15047 -0.23127 0.02175 -0.04187 54 1PY 0.00281 0.00558 0.08242 0.42867 0.35499 55 1PZ 0.06614 0.12162 -0.08427 0.12036 0.14596 56 18 H 1S 0.08135 0.12166 -0.09431 0.22141 0.17232 57 19 H 1S -0.00238 0.02403 -0.09945 -0.26707 -0.26890 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10787 -0.27341 0.09001 -0.02543 0.01671 3 1PY -0.15888 -0.04005 0.02187 0.30215 -0.04340 4 1PZ 0.29499 -0.12314 -0.25723 0.06161 0.02578 5 2 C 1S -0.04254 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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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204493 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198145 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204493 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198145 13 O -0.633174 14 C 0.206160 17 C -0.188154 APT charges: 1 1 C 0.118567 2 C -0.407782 3 C 0.488851 4 C -0.430040 5 C 0.039137 6 C -0.438945 7 H 0.172900 8 H 0.183924 9 H 0.161261 10 H 0.201002 11 O -0.536312 12 S 1.399848 13 O -0.835871 14 C 0.039248 15 H 0.185749 16 H 0.129433 17 C -0.885544 18 H 0.186822 19 H 0.227731 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291467 2 C -0.223857 3 C 0.488851 4 C -0.430040 5 C 0.200398 6 C -0.237943 11 O -0.536312 12 S 1.399848 13 O -0.835871 14 C 0.354430 17 C -0.470991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147030141D+02 E-N=-6.031462084653D+02 KE=-3.430468384347D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101676 -1.079849 3 O -1.080564 -0.893060 4 O -1.018452 -1.014052 5 O -0.992435 -1.003333 6 O -0.905684 -0.908851 7 O -0.848907 -0.859792 8 O -0.775896 -0.777238 9 O -0.747671 -0.660455 10 O -0.716777 -0.679365 11 O -0.636860 -0.621375 12 O -0.613535 -0.578998 13 O -0.593759 -0.609629 14 O -0.561401 -0.453676 15 O -0.544894 -0.420824 16 O -0.540172 -0.425685 17 O -0.531521 -0.525533 18 O -0.518627 -0.427111 19 O -0.513117 -0.530803 20 O -0.496814 -0.469514 21 O -0.481660 -0.445771 22 O -0.457806 -0.442644 23 O -0.443663 -0.332498 24 O -0.436216 -0.436622 25 O -0.427613 -0.277547 26 O -0.401416 -0.384037 27 O -0.380396 -0.366196 28 O -0.343877 -0.288708 29 O -0.312838 -0.335544 30 V -0.038828 -0.289055 31 V -0.013116 -0.177993 32 V 0.022820 -0.163616 33 V 0.030636 -0.238925 34 V 0.040731 -0.195665 35 V 0.088662 -0.205901 36 V 0.100920 -0.068849 37 V 0.138640 -0.214491 38 V 0.140111 -0.210252 39 V 0.156061 -0.225796 40 V 0.165487 -0.197081 41 V 0.179583 -0.216202 42 V 0.185503 -0.207827 43 V 0.189861 -0.214366 44 V 0.203147 -0.217397 45 V 0.205691 -0.239000 46 V 0.209842 -0.244557 47 V 0.210878 -0.255912 48 V 0.212359 -0.238419 49 V 0.219693 -0.221980 50 V 0.221226 -0.212582 51 V 0.222684 -0.224491 52 V 0.234451 -0.256053 53 V 0.279225 -0.063809 54 V 0.288627 -0.119638 55 V 0.294521 -0.095715 56 V 0.299865 -0.102750 57 V 0.331072 -0.035812 Total kinetic energy from orbitals=-3.430468384347D+01 Exact polarizability: 159.961 -11.125 117.260 17.460 0.061 47.188 Approx polarizability: 127.253 -14.940 106.600 18.817 -1.835 37.925 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 --- -351.4758 -1.6435 -0.7260 -0.3337 0.0770 0.4714 Low frequencies --- 1.3209 66.1075 95.9956 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2660880 37.4149525 41.2786310 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 -- -351.4758 66.1075 95.9956 Red. masses -- 7.2526 7.5110 5.8488 Frc consts -- 0.5279 0.0193 0.0318 IR Inten -- 33.3465 3.0365 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 14 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7655 158.3312 218.2812 Red. masses -- 4.9995 13.1331 5.5488 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9420 6.9554 38.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 11 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 16 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2781 291.7964 303.9950 Red. masses -- 3.7024 10.5482 10.8904 Frc consts -- 0.1249 0.5292 0.5930 IR Inten -- 8.2805 42.1459 109.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 13 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 16 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0423 419.6476 436.5495 Red. masses -- 2.7377 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5995 4.4515 8.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 15 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2566 489.3904 558.2133 Red. masses -- 2.8237 4.8020 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6032 0.5127 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5204 712.6723 747.4890 Red. masses -- 1.4175 1.7331 1.1258 Frc consts -- 0.4181 0.5186 0.3706 IR Inten -- 21.3759 0.6794 7.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 1 0.03 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7911 822.3760 855.4630 Red. masses -- 1.2854 5.2320 2.8851 Frc consts -- 0.5015 2.0848 1.2440 IR Inten -- 51.7229 5.3796 28.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3804 897.8460 945.4778 Red. masses -- 4.4455 1.6019 1.5383 Frc consts -- 2.0905 0.7608 0.8102 IR Inten -- 84.2584 16.4702 6.3015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 17 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6365 962.5815 985.6936 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0088 1.4710 3.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 10 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5480 1058.0144 1106.3703 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5349 19.8473 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 10 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 15 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 16 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9203 1178.5447 1194.4470 Red. masses -- 1.3700 11.5561 1.0587 Frc consts -- 1.0991 9.4570 0.8900 IR Inten -- 11.9775 266.7415 1.8180 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 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4438 1301.9237 1322.5878 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1068 23.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6743 1382.1772 1448.0981 Red. masses -- 1.9048 1.9546 6.5213 Frc consts -- 2.0748 2.2001 8.0572 IR Inten -- 7.2001 14.5280 16.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7317 1651.0879 1658.8130 Red. masses -- 8.3361 9.6259 9.8552 Frc consts -- 12.1485 15.4608 15.9776 IR Inten -- 140.3355 98.4452 18.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2725 2707.7569 2709.9275 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6725 34.7899 63.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 15 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 17 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 -0.02 0.08 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8969 2746.8364 2756.4937 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5801 50.1978 71.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2234 2765.5636 2776.0042 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1646 209.4857 111.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 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 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 8 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 10 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.07 -0.69 0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 16 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 0.03 -0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 897.313582612.335393048.86009 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01127 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.80 314.06 (Kelvin) 344.27 419.83 437.38 500.75 603.78 628.10 644.94 704.12 803.14 1017.96 1025.38 1075.47 1170.86 1183.21 1230.82 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.24 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.49 2262.81 2375.54 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.97 3972.78 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857110D-44 -44.066964 -101.467934 Total V=0 0.400129D+17 16.602200 38.227979 Vib (Bot) 0.104621D-57 -57.980380 -133.504758 Vib (Bot) 1 0.312141D+01 0.494351 1.138285 Vib (Bot) 2 0.213951D+01 0.330314 0.760577 Vib (Bot) 3 0.190142D+01 0.279079 0.642603 Vib (Bot) 4 0.127750D+01 0.106363 0.244909 Vib (Bot) 5 0.906838D+00 -0.042470 -0.097791 Vib (Bot) 6 0.819738D+00 -0.086325 -0.198771 Vib (Bot) 7 0.654722D+00 -0.183943 -0.423544 Vib (Bot) 8 0.624178D+00 -0.204691 -0.471319 Vib (Bot) 9 0.530779D+00 -0.275086 -0.633410 Vib (Bot) 10 0.418534D+00 -0.378270 -0.870998 Vib (Bot) 11 0.397080D+00 -0.401122 -0.923618 Vib (Bot) 12 0.383106D+00 -0.416681 -0.959444 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554532 -1.276857 Vib (V=0) 0.488410D+03 2.688784 6.191155 Vib (V=0) 1 0.366120D+01 0.563624 1.297792 Vib (V=0) 2 0.269716D+01 0.430906 0.992199 Vib (V=0) 3 0.246607D+01 0.392005 0.902624 Vib (V=0) 4 0.187187D+01 0.272275 0.626936 Vib (V=0) 5 0.153555D+01 0.186263 0.428886 Vib (V=0) 6 0.146019D+01 0.164410 0.378568 Vib (V=0) 7 0.132381D+01 0.121825 0.280513 Vib (V=0) 8 0.129975D+01 0.113859 0.262171 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956978D+06 5.980902 13.771535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000947 -0.000001046 0.000000261 2 6 -0.000001244 -0.000000396 -0.000000736 3 6 0.000004262 -0.000001977 0.000001962 4 6 0.000001222 0.000002438 0.000003760 5 6 -0.000000925 -0.000000063 -0.000001220 6 6 0.000000243 0.000001364 0.000000083 7 1 -0.000000017 -0.000000027 0.000000070 8 1 -0.000000109 0.000000005 0.000000146 9 1 -0.000000098 -0.000000015 0.000000110 10 1 -0.000000012 0.000000017 0.000000096 11 8 0.000000476 -0.000001687 -0.000000394 12 16 0.000002285 0.000003627 -0.000003913 13 8 -0.000000969 0.000000092 0.000000929 14 6 -0.000001418 -0.000001858 -0.000003113 15 1 0.000001118 -0.000000044 -0.000000287 16 1 -0.000001073 -0.000000380 0.000001241 17 6 -0.000004262 0.000000336 0.000000808 18 1 -0.000000385 -0.000000397 0.000000452 19 1 -0.000000039 0.000000013 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004262 RMS 0.000001532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009187 RMS 0.000002140 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 --- -0.04910 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20325 0.24758 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27553 0.27991 0.28044 Eigenvalues --- 0.31126 0.40350 0.41657 0.43523 0.45663 Eigenvalues --- 0.49731 0.64045 0.64522 0.67272 0.71105 Eigenvalues --- 0.96930 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 R13 1 -0.74607 0.32288 0.27505 -0.21031 0.16773 D30 A20 R7 R6 R9 1 -0.16639 -0.15389 0.12884 -0.11362 0.11279 Angle between quadratic step and forces= 75.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 3.92613 0.00000 0.00000 -0.00011 -0.00011 3.92602 R15 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12823 0.00001 0.00000 0.00000 0.00000 2.12823 A20 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A21 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A22 2.13120 0.00000 0.00000 0.00001 0.00001 2.13122 A23 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A24 1.72910 -0.00001 0.00000 -0.00007 -0.00007 1.72903 A25 1.43281 0.00000 0.00000 0.00008 0.00008 1.43289 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A28 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A29 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01004 D10 -3.02985 0.00000 0.00000 0.00002 0.00002 -3.02983 D11 -3.13212 0.00000 0.00000 0.00002 0.00002 -3.13211 D12 0.13127 0.00000 0.00000 0.00002 0.00002 0.13130 D13 -0.01405 0.00000 0.00000 -0.00002 -0.00002 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00429 0.00000 0.00000 -0.00002 -0.00002 3.00427 D16 -0.00417 0.00000 0.00000 0.00001 0.00001 -0.00415 D17 -2.77225 0.00000 0.00000 -0.00001 -0.00001 -2.77225 D18 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D19 0.49622 0.00000 0.00000 0.00000 0.00000 0.49622 D20 -3.04834 0.00000 0.00000 0.00004 0.00004 -3.04830 D21 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D22 -3.12322 0.00000 0.00000 0.00001 0.00001 -3.12322 D23 3.03855 0.00000 0.00000 -0.00003 -0.00003 3.03852 D24 -0.11420 0.00000 0.00000 -0.00003 -0.00003 -0.11423 D25 1.07887 0.00001 0.00000 0.00002 0.00002 1.07889 D26 2.90384 0.00000 0.00000 -0.00004 -0.00004 2.90380 D27 -0.39419 0.00000 0.00000 -0.00009 -0.00009 -0.39428 D28 -1.92649 0.00001 0.00000 0.00006 0.00006 -1.92643 D29 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D30 2.88364 0.00000 0.00000 -0.00005 -0.00005 2.88359 D31 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82053 0.00000 0.00000 0.00012 0.00012 -1.82042 D36 -0.98841 0.00000 0.00000 -0.00004 -0.00004 -0.98845 D37 3.13266 0.00000 0.00000 -0.00005 -0.00005 3.13261 D38 1.16887 0.00000 0.00000 -0.00007 -0.00007 1.16881 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000183 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-6.440378D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0776 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6113 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9385 -DE/DX = 0.0 ! ! A20 A(11,12,13) 128.7417 -DE/DX = 0.0 ! ! A21 A(4,14,11) 95.8568 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.109 -DE/DX = 0.0 ! ! A23 A(4,14,16) 124.0109 -DE/DX = 0.0 ! ! A24 A(11,14,15) 99.0698 -DE/DX = 0.0 ! ! A25 A(11,14,16) 82.0941 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3439 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.993 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8326 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6107 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2773 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6112 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.771 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5763 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5974 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4574 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5214 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8052 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1771 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1331 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2388 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.838 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9263 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4315 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6567 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6913 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9475 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0958 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.543 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8144 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3778 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5855 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3797 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8163 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2204 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1703 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9457 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.388 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3088 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -56.6317 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.488 -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 Wed Oct 18 19:53:12 2017.