Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. 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 03-Nov-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38153 -1.43366 0.51594 H -0.00513 -1.03121 1.45074 H -0.2411 -2.50258 0.42348 C -1.23346 -0.75059 -0.29176 H -1.79213 -1.26167 -1.07596 C -1.27209 0.68731 -0.29306 H -1.85709 1.16607 -1.07855 C -0.45968 1.41687 0.51417 H -0.06021 1.03681 1.44857 H -0.37484 2.49122 0.4187 C 1.47856 0.71424 -0.25365 H 1.92486 1.30016 0.53956 H 1.24837 1.28016 -1.14773 C 1.51104 -0.64315 -0.25319 H 1.31146 -1.21928 -1.14838 H 1.98874 -1.20586 0.53884 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0821 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3582 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1905 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3136 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4384 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3579 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3172 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1991 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3578 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2643 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9117 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8298 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.3782 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.7219 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.8956 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.3403 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.0175 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 117.0053 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.3638 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.8929 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.9601 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.8686 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.5135 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2642 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.5482 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.239 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.2514 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.214 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8912 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 113.1172 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.9049 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1928 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.0747 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8582 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.891 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.5049 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.3758 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.7579 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.4989 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.3176 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8082 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.0327 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1719 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.977 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 26.2172 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.1315 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.9374 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.3856 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -60.4203 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 177.654 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 55.007 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -59.5079 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.2081 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.439 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.0462 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 170.1583 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0824 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0263 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -170.2669 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -25.9884 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.7954 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 60.202 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 164.1483 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.9321 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.6614 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 118.1005 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -77.3816 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -174.8022 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.6204 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -51.9673 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 59.7305 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.8468 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -177.4346 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 122.7028 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.1232 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.3751 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.3947 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -98.581 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.1231 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.1287 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 124.6411 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -72.3346 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 98.1965 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 71.9447 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.2855 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.2612 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -98.2969 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -124.5487 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.2211 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.2454 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 -0.381529 -1.433657 0.515941 2 1 0 -0.005126 -1.031206 1.450737 3 1 0 -0.241098 -2.502578 0.423476 4 6 0 -1.233464 -0.750585 -0.291756 5 1 0 -1.792126 -1.261666 -1.075957 6 6 0 -1.272094 0.687310 -0.293057 7 1 0 -1.857087 1.166070 -1.078551 8 6 0 -0.459676 1.416867 0.514166 9 1 0 -0.060208 1.036808 1.448574 10 1 0 -0.374838 2.491219 0.418700 11 6 0 1.478564 0.714244 -0.253653 12 1 0 1.924862 1.300159 0.539561 13 1 0 1.248368 1.280156 -1.147732 14 6 0 1.511040 -0.643151 -0.253186 15 1 0 1.311459 -1.219277 -1.148375 16 1 0 1.988741 -1.205859 0.538842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085122 0.000000 3 H 1.082064 1.809940 0.000000 4 C 1.358218 2.150313 2.136779 0.000000 5 H 2.133894 3.103331 2.488745 1.090082 0.000000 6 C 2.438460 2.756687 3.428084 1.438414 2.163764 7 H 3.387958 3.828195 4.280944 2.163682 2.428606 8 C 2.851596 2.660234 3.926582 2.438464 3.387987 9 H 2.660122 2.068749 3.689282 2.756819 3.828287 10 H 3.926086 3.689074 4.995590 3.428014 4.280987 11 C 2.943756 2.855324 3.709944 3.082575 3.908685 12 H 3.576835 3.160753 4.377861 3.856379 4.794668 13 H 3.576193 3.696712 4.358472 3.319050 3.963662 14 C 2.190496 2.313590 2.642977 2.746877 3.459829 15 H 2.383719 2.919615 2.554997 2.725821 3.104719 16 H 2.381301 2.199446 2.582048 3.358537 4.111648 6 7 8 9 10 6 C 0.000000 7 H 1.090151 0.000000 8 C 1.357897 2.133636 0.000000 9 H 2.150371 3.103521 1.084960 0.000000 10 H 2.136763 2.488944 1.081917 1.809681 0.000000 11 C 2.751072 3.465714 2.200000 2.317206 2.654204 12 H 3.359965 4.115751 2.387527 2.199127 2.592653 13 H 2.726658 3.108320 2.387050 2.917601 2.560309 14 C 3.085053 3.911366 2.952325 2.861306 3.719172 15 H 3.322859 3.966666 3.584720 3.703449 4.366589 16 H 3.861242 4.799208 3.588042 3.171019 4.389684 11 12 13 14 15 11 C 0.000000 12 H 1.082436 0.000000 13 H 1.082878 1.817966 0.000000 14 C 1.357784 2.139194 2.137363 0.000000 15 H 2.137044 3.094018 2.500229 1.083105 0.000000 16 H 2.138954 2.506832 3.094019 1.082657 1.818129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.381528 1.433657 0.515941 2 1 0 0.005126 1.031206 1.450737 3 1 0 0.241097 2.502578 0.423476 4 6 0 1.233464 0.750585 -0.291756 5 1 0 1.792125 1.261666 -1.075957 6 6 0 1.272094 -0.687310 -0.293057 7 1 0 1.857087 -1.166070 -1.078551 8 6 0 0.459676 -1.416867 0.514166 9 1 0 0.060208 -1.036808 1.448574 10 1 0 0.374839 -2.491219 0.418700 11 6 0 -1.478564 -0.714245 -0.253653 12 1 0 -1.924862 -1.300160 0.539561 13 1 0 -1.248368 -1.280156 -1.147732 14 6 0 -1.511040 0.643150 -0.253186 15 1 0 -1.311459 1.219276 -1.148375 16 1 0 -1.988741 1.205858 0.538842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3441307 3.7824344 2.4083855 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720984268859 2.709219055680 0.974986985322 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 H2 Shell 2 S 6 bf 5 - 5 0.009685898102 1.948696682839 2.741495415439 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 H3 Shell 3 S 6 bf 6 - 6 0.455607567671 4.729186928404 0.800253458445 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 C4 Shell 4 SP 6 bf 7 - 10 2.330908466523 1.418400501425 -0.551339143031 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 H5 Shell 5 S 6 bf 11 - 11 3.386626374543 2.384203921376 -2.033264266166 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 C6 Shell 6 SP 6 bf 12 - 15 2.403909354626 -1.298827235799 -0.553797676730 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 16 - 16 3.509386169857 -2.203552206893 -2.038166215755 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 C8 Shell 8 SP 6 bf 17 - 20 0.868662218658 -2.677490597821 0.971632721436 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 H9 Shell 9 S 6 bf 21 - 21 0.113776896920 -1.959283386730 2.737407937814 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 22 - 22 0.708342206517 -4.707721693428 0.791228126434 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 C11 Shell 11 SP 6 bf 23 - 26 -2.794080936227 -1.349726587843 -0.479334908190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.637461617103 -2.456945713240 1.019622316581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.359073237241 -2.419145160272 -2.168899359354 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 C14 Shell 14 SP 6 bf 29 - 32 -2.855452406735 1.215378198968 -0.478452406086 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 33 - 33 -2.478299282960 2.304098663545 -2.170114453258 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 34 - 34 -3.758176770531 2.278741956741 1.018263603491 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6936242049 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.109042955022 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.59D-03 Max=3.11D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.54D-04 Max=4.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.00D-05 Max=7.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.33D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.48D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.00D-07 Max=4.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.05D-08 Max=9.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.63D-08 Max=1.44D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) Virtual (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 -- -1.05895 -0.95740 -0.93301 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66000 -0.62066 -0.58883 -0.53624 -0.51487 Alpha occ. eigenvalues -- -0.50713 -0.46093 -0.45589 -0.43933 -0.42891 Alpha occ. eigenvalues -- -0.33451 -0.33277 Alpha virt. eigenvalues -- 0.01650 0.03744 0.09305 0.17734 0.19506 Alpha virt. eigenvalues -- 0.20995 0.21502 0.21688 0.21979 0.22202 Alpha virt. eigenvalues -- 0.22879 0.23620 0.23700 0.23885 0.24625 Alpha virt. eigenvalues -- 0.24628 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05895 -0.95740 -0.93301 -0.80524 -0.75246 1 1 C 1S 0.35273 -0.10089 0.47145 0.36139 -0.03200 2 1PX 0.04285 -0.11064 0.05973 -0.07232 -0.15659 3 1PY -0.09859 0.03929 0.00473 0.08444 0.02184 4 1PZ -0.06129 0.04037 -0.06574 0.12286 0.05972 5 2 H 1S 0.16392 -0.00785 0.17164 0.23433 0.04695 6 3 H 1S 0.12172 -0.02102 0.22189 0.21500 0.01288 7 4 C 1S 0.41808 -0.29249 0.30215 -0.27923 -0.17466 8 1PX -0.08714 -0.01327 -0.08884 -0.15350 -0.01529 9 1PY -0.06103 0.06013 0.20437 0.19952 -0.11280 10 1PZ 0.06326 -0.01571 0.07017 0.18293 -0.00785 11 5 H 1S 0.13863 -0.11834 0.13753 -0.19350 -0.11204 12 6 C 1S 0.41753 -0.29897 -0.29706 -0.27795 0.17621 13 1PX -0.08988 -0.00811 0.07803 -0.14255 0.02275 14 1PY 0.05657 -0.05618 0.21001 -0.20867 -0.11095 15 1PZ 0.06326 -0.01736 -0.06975 0.18281 0.00546 16 7 H 1S 0.13842 -0.12121 -0.13532 -0.19282 0.11386 17 8 C 1S 0.35110 -0.11193 -0.46982 0.36229 0.02967 18 1PX 0.03769 -0.10862 -0.05752 -0.06714 0.15481 19 1PY 0.10094 -0.04531 0.00176 -0.08824 0.02959 20 1PZ -0.06103 0.04204 0.06521 0.12217 -0.06143 21 9 H 1S 0.16324 -0.01194 -0.17183 0.23441 -0.04943 22 10 H 1S 0.12093 -0.02620 -0.22141 0.21531 -0.01347 23 11 C 1S 0.27633 0.51071 -0.11083 -0.11965 -0.40855 24 1PX 0.04249 -0.04015 -0.03008 0.04861 0.01745 25 1PY 0.06664 0.15193 0.07412 -0.07686 0.28809 26 1PZ 0.01244 -0.00253 -0.00903 0.05756 -0.00145 27 12 H 1S 0.11408 0.20616 -0.07552 -0.01069 -0.29278 28 13 H 1S 0.11919 0.19280 -0.07842 -0.05263 -0.27496 29 14 C 1S 0.27721 0.51311 0.09833 -0.11672 0.40866 30 1PX 0.04590 -0.03257 0.02790 0.04502 -0.03256 31 1PY -0.06394 -0.15197 0.07961 0.08117 0.28663 32 1PZ 0.01252 -0.00250 0.00954 0.05800 0.00101 33 15 H 1S 0.11961 0.19457 0.07356 -0.05100 0.27493 34 16 H 1S 0.11454 0.20792 0.07051 -0.00871 0.29263 6 7 8 9 10 O O O O O Eigenvalues -- -0.66000 -0.62066 -0.58883 -0.53624 -0.51487 1 1 C 1S -0.24274 0.06204 -0.00884 -0.00406 0.03548 2 1PX 0.16000 0.01626 -0.08603 -0.25712 -0.01323 3 1PY -0.11563 0.35218 0.09940 0.04175 0.04736 4 1PZ -0.25281 -0.15341 0.14868 0.28923 0.16599 5 2 H 1S -0.24383 -0.15177 0.10029 0.23121 0.11377 6 3 H 1S -0.19183 0.26403 0.06202 0.04131 0.03799 7 4 C 1S 0.27841 -0.00430 0.02503 -0.01709 -0.01378 8 1PX 0.06602 0.11634 0.19741 0.16956 0.13758 9 1PY 0.16000 0.30731 -0.03249 -0.27837 0.01553 10 1PZ -0.12100 -0.22903 -0.14359 -0.18449 -0.05450 11 5 H 1S 0.25586 0.23845 0.14137 0.05935 0.08089 12 6 C 1S -0.27830 -0.00324 0.02375 -0.01639 -0.01668 13 1PX -0.07435 0.13287 0.19444 0.15410 0.14598 14 1PY 0.15493 -0.30071 0.04399 0.28718 -0.00843 15 1PZ 0.12031 -0.23028 -0.14280 -0.18396 -0.06593 16 7 H 1S -0.25499 0.23954 0.13986 0.05976 0.08843 17 8 C 1S 0.24305 0.06092 -0.00772 -0.00414 0.03267 18 1PX -0.15387 0.03522 -0.08083 -0.25447 -0.01402 19 1PY -0.12601 -0.34955 -0.10462 -0.05424 -0.07394 20 1PZ 0.25142 -0.15510 0.14888 0.28981 0.16025 21 9 H 1S 0.24296 -0.15253 0.10094 0.23209 0.10407 22 10 H 1S 0.19305 0.26284 0.06285 0.04004 0.05580 23 11 C 1S -0.14546 0.01620 -0.00417 -0.02405 0.01192 24 1PX 0.02153 -0.00182 -0.18884 0.12894 0.07715 25 1PY 0.09988 -0.07661 -0.04905 -0.20739 0.56218 26 1PZ 0.04133 -0.13574 0.43431 -0.21146 -0.04597 27 12 H 1S -0.07887 -0.02723 0.28140 -0.06116 -0.26182 28 13 H 1S -0.12275 0.11438 -0.24398 0.20182 -0.17351 29 14 C 1S 0.14601 0.01406 -0.00407 -0.02407 0.01265 30 1PX -0.02678 -0.00513 -0.19133 0.11846 0.10486 31 1PY 0.09813 0.07521 0.03974 0.21344 -0.55768 32 1PZ -0.04442 -0.13556 0.43445 -0.21066 -0.04375 33 15 H 1S 0.12446 0.11300 -0.24405 0.20123 -0.17487 34 16 H 1S 0.07762 -0.02850 0.28166 -0.06089 -0.26033 11 12 13 14 15 O O O O O Eigenvalues -- -0.50713 -0.46093 -0.45589 -0.43933 -0.42891 1 1 C 1S -0.05029 -0.04376 -0.00032 0.00697 0.00184 2 1PX -0.09344 -0.12007 0.30779 0.03938 0.10794 3 1PY 0.48447 -0.06079 -0.01235 0.32665 0.07310 4 1PZ -0.08074 0.31132 0.23794 -0.05810 -0.20409 5 2 H 1S -0.16435 0.22873 0.07243 -0.17327 -0.16884 6 3 H 1S 0.34216 -0.08171 -0.05803 0.27257 0.06280 7 4 C 1S -0.05686 0.07496 0.02232 0.05003 -0.02065 8 1PX 0.16150 0.24632 0.31520 0.01888 -0.11559 9 1PY 0.01606 0.02762 0.13651 -0.41584 0.00756 10 1PZ -0.22365 -0.20970 0.28480 0.17029 0.12697 11 5 H 1S 0.15318 0.27856 0.03218 -0.22978 -0.14151 12 6 C 1S 0.05619 -0.07430 0.02340 0.05024 0.02048 13 1PX -0.15359 -0.24112 0.32743 -0.00267 0.11474 14 1PY 0.00542 0.01209 -0.11994 0.41602 0.01037 15 1PZ 0.22267 0.21599 0.27821 0.16906 -0.12779 16 7 H 1S -0.14904 -0.27841 0.03870 -0.22816 0.14320 17 8 C 1S 0.05203 0.04363 -0.00118 0.00687 -0.00189 18 1PX 0.06875 0.12921 0.30214 0.05451 -0.11151 19 1PY 0.48592 -0.05341 0.02805 -0.32308 0.06943 20 1PZ 0.09044 -0.30713 0.24240 -0.05772 0.20441 21 9 H 1S 0.16967 -0.22788 0.07561 -0.17195 0.16965 22 10 H 1S -0.34017 0.08081 -0.05886 0.27173 -0.06498 23 11 C 1S 0.01585 0.00449 0.01955 0.00614 -0.00369 24 1PX 0.00564 0.09299 -0.30303 -0.14792 0.16846 25 1PY 0.01338 -0.00373 -0.06249 0.06410 0.00756 26 1PZ 0.03360 -0.24770 -0.18335 -0.03391 -0.39367 27 12 H 1S 0.01737 -0.18161 0.02616 0.00032 -0.29994 28 13 H 1S -0.02543 0.18599 0.08557 -0.02602 0.29068 29 14 C 1S -0.01507 -0.00411 0.01954 0.00551 0.00369 30 1PX -0.00202 -0.09934 -0.30515 -0.14590 -0.16897 31 1PY -0.01667 -0.00621 0.04810 -0.07134 -0.00113 32 1PZ -0.03605 0.24286 -0.18943 -0.03174 0.39385 33 15 H 1S 0.01600 -0.18315 0.09068 -0.02778 -0.29108 34 16 H 1S -0.03082 0.18210 0.02311 0.00222 0.30006 16 17 18 19 20 O O V V V Eigenvalues -- -0.33451 -0.33277 0.01650 0.03744 0.09305 1 1 C 1S -0.03551 -0.05791 -0.05721 -0.01459 0.03621 2 1PX -0.04514 0.46584 0.46952 -0.06817 -0.34267 3 1PY 0.01600 0.16208 0.13319 -0.00645 -0.09219 4 1PZ -0.08812 0.26856 0.30036 -0.05166 -0.19352 5 2 H 1S -0.08116 -0.03966 0.01472 -0.05897 -0.01317 6 3 H 1S 0.00692 0.03618 0.00631 -0.00054 0.01845 7 4 C 1S 0.00556 0.00211 -0.00586 0.01583 0.05147 8 1PX 0.21124 0.33801 -0.28600 0.30321 0.32853 9 1PY 0.00320 0.04452 -0.05528 0.00985 0.00879 10 1PZ 0.16068 0.33088 -0.24275 0.24118 0.29658 11 5 H 1S -0.00085 -0.04486 -0.02529 -0.00844 -0.00413 12 6 C 1S 0.00562 0.00127 -0.00555 -0.01591 -0.05122 13 1PX 0.36488 -0.16523 -0.27978 -0.31321 -0.32812 14 1PY -0.00828 0.02601 0.04033 -0.00464 -0.00870 15 1PZ 0.31777 -0.18543 -0.23553 -0.24930 -0.29531 16 7 H 1S -0.02595 0.03708 -0.02559 0.00749 0.00455 17 8 C 1S -0.06087 0.02749 -0.05676 0.01267 -0.03518 18 1PX 0.22995 -0.41918 0.47494 0.08629 0.34373 19 1PY -0.09285 0.10433 -0.10883 -0.00691 -0.07362 20 1PZ 0.07829 -0.27257 0.29918 0.06330 0.19169 21 9 H 1S -0.08885 -0.01183 0.01240 0.05872 0.01323 22 10 H 1S 0.02674 -0.02604 0.00594 -0.00007 -0.01835 23 11 C 1S 0.07141 -0.01852 0.02939 -0.04741 0.04234 24 1PX 0.45703 0.29503 0.15470 -0.52838 0.33940 25 1PY -0.07870 0.01276 -0.02502 0.03692 -0.02885 26 1PZ 0.16523 0.14143 0.06519 -0.20896 0.13960 27 12 H 1S 0.02558 -0.02677 0.03843 0.03581 0.00315 28 13 H 1S 0.04656 -0.05430 0.03252 0.02688 0.00150 29 14 C 1S 0.04990 0.05583 0.02782 0.04982 -0.04360 30 1PX 0.53848 0.00967 0.13162 0.53026 -0.33965 31 1PY 0.08489 0.05476 0.03034 0.06453 -0.04608 32 1PZ 0.21607 -0.02378 0.05674 0.21102 -0.14069 33 15 H 1S 0.00749 0.07119 0.03389 -0.02623 -0.00181 34 16 H 1S 0.00625 0.03712 0.04039 -0.03520 -0.00355 21 22 23 24 25 V V V V V Eigenvalues -- 0.17734 0.19506 0.20995 0.21502 0.21688 1 1 C 1S -0.01520 -0.10410 -0.02871 0.04751 0.14028 2 1PX -0.09699 -0.20386 -0.01468 -0.01242 0.13298 3 1PY 0.18973 0.02969 0.05244 0.00071 -0.42494 4 1PZ -0.00101 0.30799 -0.01229 0.03738 0.01485 5 2 H 1S 0.08494 -0.25104 0.04105 -0.06609 -0.23473 6 3 H 1S -0.24280 0.06706 -0.03263 -0.03201 0.31627 7 4 C 1S -0.20509 0.02499 0.03540 -0.02053 -0.24750 8 1PX -0.03893 -0.27385 -0.01085 -0.02435 0.11281 9 1PY 0.58051 0.02435 0.02376 -0.01537 -0.14304 10 1PZ 0.02790 0.29547 0.01179 0.01289 -0.11082 11 5 H 1S -0.08455 0.34887 -0.02145 0.04761 0.11505 12 6 C 1S 0.20561 0.02330 0.03492 0.02329 -0.24164 13 1PX 0.00678 -0.27083 -0.00916 0.02397 0.10224 14 1PY 0.58151 -0.04038 -0.02404 -0.01557 0.15039 15 1PZ -0.02617 0.29553 0.01131 -0.01198 -0.10878 16 7 H 1S 0.08499 0.34918 -0.02147 -0.04899 0.11347 17 8 C 1S 0.01503 -0.10347 -0.02851 -0.04765 0.13750 18 1PX 0.08609 -0.20129 -0.01125 0.01115 0.10761 19 1PY 0.19367 -0.04145 -0.05285 -0.00408 0.42837 20 1PZ 0.00221 0.30639 -0.01310 -0.03687 0.01787 21 9 H 1S -0.08533 -0.24991 0.04148 0.06768 -0.23453 22 10 H 1S 0.24221 0.06608 -0.03246 0.02678 0.31600 23 11 C 1S 0.00545 0.00790 -0.02478 0.12071 0.01889 24 1PX -0.00064 0.00571 0.16484 0.04713 0.00913 25 1PY 0.00761 -0.00571 0.02571 0.60822 -0.01323 26 1PZ 0.00092 -0.00463 -0.39715 0.01351 -0.05493 27 12 H 1S 0.00399 0.00232 0.41103 0.22713 0.03795 28 13 H 1S 0.00016 -0.01424 -0.36476 0.21711 -0.07326 29 14 C 1S -0.00529 0.00777 -0.02519 -0.11882 0.01756 30 1PX 0.00016 0.00566 0.16738 -0.07737 0.00743 31 1PY 0.00772 0.00573 -0.01752 0.60652 0.02061 32 1PZ -0.00072 -0.00477 -0.39943 -0.01323 -0.05574 33 15 H 1S -0.00012 -0.01402 -0.36631 -0.21857 -0.07626 34 16 H 1S -0.00439 0.00250 0.41324 -0.22933 0.03567 26 27 28 29 30 V V V V V Eigenvalues -- 0.21979 0.22202 0.22879 0.23620 0.23700 1 1 C 1S 0.19570 -0.15041 0.41806 0.19503 0.06330 2 1PX 0.25221 0.01300 -0.05511 -0.04885 -0.00448 3 1PY -0.06812 0.14958 0.11091 0.36399 0.06232 4 1PZ -0.34924 -0.11469 0.13302 -0.02206 0.01681 5 2 H 1S 0.21647 0.28799 -0.33371 -0.01594 -0.02976 6 3 H 1S -0.09450 -0.03696 -0.37333 -0.44371 -0.07714 7 4 C 1S -0.32678 0.35256 -0.01732 0.09413 0.06181 8 1PX 0.24427 0.11743 0.07772 -0.07001 0.03059 9 1PY -0.08514 -0.03248 -0.04167 -0.26259 -0.02839 10 1PZ -0.19372 -0.16381 -0.10060 0.11330 -0.04899 11 5 H 1S 0.04203 -0.41866 -0.06214 0.14268 -0.07120 12 6 C 1S 0.32843 -0.35485 -0.02196 -0.09963 -0.06296 13 1PX -0.24137 -0.11572 0.07461 0.08228 -0.03044 14 1PY -0.09946 -0.03760 0.04167 -0.25450 -0.02941 15 1PZ 0.19652 0.16445 -0.09916 -0.11110 0.05048 16 7 H 1S -0.04054 0.42119 -0.05934 -0.13534 0.07373 17 8 C 1S -0.19732 0.14881 0.41423 -0.19877 -0.06777 18 1PX -0.24932 -0.01986 -0.04968 0.03304 0.00321 19 1PY -0.08741 0.15046 -0.10761 0.36751 0.06282 20 1PZ 0.34931 0.11277 0.13241 0.01772 -0.01899 21 9 H 1S -0.21428 -0.28593 -0.33326 0.02217 0.03459 22 10 H 1S 0.09079 0.03976 -0.36572 0.44744 0.08061 23 11 C 1S 0.00411 0.07312 0.08699 0.05795 -0.50031 24 1PX 0.01615 -0.01840 -0.00765 -0.01568 0.09984 25 1PY 0.01815 0.09282 -0.06439 -0.02442 -0.13027 26 1PZ -0.00192 0.01585 -0.01636 0.02333 -0.07796 27 12 H 1S 0.01139 -0.01605 -0.06166 -0.07684 0.37043 28 13 H 1S 0.00431 0.00626 -0.09576 -0.03623 0.21602 29 14 C 1S -0.00419 -0.07341 0.09023 -0.06030 0.50402 30 1PX -0.01695 0.01420 -0.01185 0.01717 -0.09472 31 1PY 0.01729 0.09344 0.05982 -0.02538 -0.13220 32 1PZ 0.00173 -0.01583 -0.01732 -0.02287 0.07622 33 15 H 1S -0.00449 -0.00610 -0.09637 0.03877 -0.22075 34 16 H 1S -0.01103 0.01646 -0.06182 0.07869 -0.37331 31 32 33 34 V V V V Eigenvalues -- 0.23885 0.24625 0.24628 0.24904 1 1 C 1S 0.10298 0.04379 0.08200 0.32041 2 1PX 0.14064 -0.02396 -0.02744 -0.03248 3 1PY 0.13630 -0.00177 -0.02364 -0.10671 4 1PZ -0.23839 0.02583 0.04333 0.16119 5 2 H 1S 0.17688 -0.05568 -0.10787 -0.39076 6 3 H 1S -0.19404 -0.03413 -0.03662 -0.10141 7 4 C 1S -0.30779 0.01200 0.00043 0.03787 8 1PX -0.04746 0.01399 0.03453 0.19163 9 1PY -0.24501 -0.00363 0.01220 0.05328 10 1PZ 0.11617 -0.00626 -0.02956 -0.25924 11 5 H 1S 0.38280 -0.01896 -0.03572 -0.26174 12 6 C 1S -0.30561 -0.00507 0.01012 -0.03742 13 1PX -0.06050 0.02437 0.02325 -0.19511 14 1PY 0.24654 -0.01078 0.00051 0.04206 15 1PZ 0.11669 -0.02189 -0.01310 0.26033 16 7 H 1S 0.38291 -0.02207 -0.02681 0.26220 17 8 C 1S 0.10628 0.05420 0.06773 -0.32427 18 1PX 0.14811 -0.01618 -0.03287 0.03962 19 1PY -0.13423 0.01940 0.00789 -0.10505 20 1PZ -0.24069 0.02788 0.03884 -0.16278 21 9 H 1S 0.17852 -0.07283 -0.08836 0.39507 22 10 H 1S -0.20159 -0.01838 -0.04413 0.10352 23 11 C 1S -0.03555 -0.10127 -0.36858 0.08055 24 1PX 0.00037 0.15572 -0.06834 0.00403 25 1PY 0.02670 0.17434 0.22454 -0.01705 26 1PZ -0.00007 -0.35845 0.27808 0.00421 27 12 H 1S 0.03453 0.41493 0.13486 -0.07474 28 13 H 1S 0.03209 -0.14951 0.54822 -0.06370 29 14 C 1S -0.03620 -0.29285 -0.23838 -0.07491 30 1PX 0.00179 -0.11830 0.12590 -0.00392 31 1PY -0.02611 -0.13964 -0.24375 -0.01281 32 1PZ 0.00063 0.39894 -0.21214 -0.00458 33 15 H 1S 0.03264 0.55826 0.08497 0.05806 34 16 H 1S 0.03445 -0.04652 0.42870 0.06911 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12345 2 1PX -0.03646 0.99415 3 1PY 0.02923 0.00652 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86297 17 8 C 1S 0.00000 1.12344 18 1PX 0.00000 0.00000 0.99621 19 1PY 0.00000 0.00000 0.00000 1.09359 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06871 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84741 22 10 H 1S 0.00000 0.86210 23 11 C 1S 0.00000 0.00000 1.11801 24 1PX 0.00000 0.00000 0.00000 1.02475 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02769 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11735 27 12 H 1S 0.00000 0.86159 28 13 H 1S 0.00000 0.00000 0.85453 29 14 C 1S 0.00000 0.00000 0.00000 1.11794 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02458 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02723 32 1PZ 0.00000 1.11710 33 15 H 1S 0.00000 0.00000 0.85461 34 16 H 1S 0.00000 0.00000 0.00000 0.86156 Gross orbital populations: 1 1 1 C 1S 1.12345 2 1PX 0.99415 3 1PY 1.09460 4 1PZ 1.06819 5 2 H 1S 0.84746 6 3 H 1S 0.86223 7 4 C 1S 1.10214 8 1PX 1.00540 9 1PY 0.99018 10 1PZ 1.04589 11 5 H 1S 0.86287 12 6 C 1S 1.10208 13 1PX 1.00735 14 1PY 0.98742 15 1PZ 1.04522 16 7 H 1S 0.86297 17 8 C 1S 1.12344 18 1PX 0.99621 19 1PY 1.09359 20 1PZ 1.06871 21 9 H 1S 0.84741 22 10 H 1S 0.86210 23 11 C 1S 1.11801 24 1PX 1.02475 25 1PY 1.02769 26 1PZ 1.11735 27 12 H 1S 0.86159 28 13 H 1S 0.85453 29 14 C 1S 1.11794 30 1PX 1.02458 31 1PY 1.02723 32 1PZ 1.11710 33 15 H 1S 0.85461 34 16 H 1S 0.86156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280397 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847457 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862227 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143612 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862870 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862975 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281941 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847409 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287801 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861585 13 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854533 0.000000 0.000000 0.000000 14 C 0.000000 4.286858 0.000000 0.000000 15 H 0.000000 0.000000 0.854607 0.000000 16 H 0.000000 0.000000 0.000000 0.861561 Mulliken charges: 1 1 C -0.280397 2 H 0.152543 3 H 0.137773 4 C -0.143612 5 H 0.137130 6 C -0.142067 7 H 0.137025 8 C -0.281941 9 H 0.152591 10 H 0.137901 11 C -0.287801 12 H 0.138415 13 H 0.145467 14 C -0.286858 15 H 0.145393 16 H 0.138439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009919 4 C -0.006482 6 C -0.005042 8 C 0.008551 11 C -0.003919 14 C -0.003027 APT charges: 1 1 C -0.280397 2 H 0.152543 3 H 0.137773 4 C -0.143612 5 H 0.137130 6 C -0.142067 7 H 0.137025 8 C -0.281941 9 H 0.152591 10 H 0.137901 11 C -0.287801 12 H 0.138415 13 H 0.145467 14 C -0.286858 15 H 0.145393 16 H 0.138439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009919 4 C -0.006482 6 C -0.005042 8 C 0.008551 11 C -0.003919 14 C -0.003027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3341 Y= -0.0022 Z= 0.1354 Tot= 0.3605 N-N= 1.436936242049D+02 E-N=-2.453691857540D+02 KE=-2.102568921783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058950 -1.074204 2 O -0.957402 -0.974327 3 O -0.933014 -0.943637 4 O -0.805240 -0.816622 5 O -0.752461 -0.778500 6 O -0.659998 -0.681459 7 O -0.620660 -0.612452 8 O -0.588835 -0.586293 9 O -0.536238 -0.502004 10 O -0.514874 -0.490694 11 O -0.507128 -0.505094 12 O -0.460933 -0.479892 13 O -0.455886 -0.447996 14 O -0.439334 -0.447099 15 O -0.428911 -0.459461 16 O -0.334507 -0.355629 17 O -0.332774 -0.357482 18 V 0.016500 -0.262331 19 V 0.037444 -0.252470 20 V 0.093051 -0.219607 21 V 0.177341 -0.175288 22 V 0.195060 -0.200335 23 V 0.209949 -0.237598 24 V 0.215022 -0.159870 25 V 0.216876 -0.198059 26 V 0.219788 -0.166162 27 V 0.222024 -0.242625 28 V 0.228789 -0.244903 29 V 0.236201 -0.196344 30 V 0.236997 -0.235689 31 V 0.238851 -0.203610 32 V 0.246246 -0.208328 33 V 0.246284 -0.219404 34 V 0.249043 -0.209096 Total kinetic energy from orbitals=-2.102568921783D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.652 -0.358 57.137 -12.287 -0.337 25.886 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 -0.017221393 -0.007236271 0.007007282 2 1 -0.000024363 0.000015592 0.000015270 3 1 -0.000003953 0.000008080 -0.000005006 4 6 -0.000000596 0.000023603 -0.000001338 5 1 -0.000001766 -0.000005855 -0.000001808 6 6 -0.000004377 -0.000021263 -0.000004577 7 1 -0.000003971 0.000005014 0.000000606 8 6 -0.017140163 0.006251694 0.006810306 9 1 -0.000000525 -0.000022800 -0.000013775 10 1 -0.000005463 -0.000008600 -0.000003660 11 6 0.017128866 -0.006220228 -0.006739131 12 1 0.000009448 0.000007621 -0.000023215 13 1 0.000013794 0.000007560 -0.000027333 14 6 0.017257310 0.007204272 -0.006987637 15 1 -0.000010122 -0.000005474 -0.000006775 16 1 0.000007274 -0.000002946 -0.000019209 ------------------------------------------------------------------- Cartesian Forces: Max 0.017257310 RMS 0.005688704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016244504 RMS 0.002455450 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02062 0.00170 0.00621 0.00867 0.01015 Eigenvalues --- 0.01196 0.01321 0.01507 0.01642 0.01879 Eigenvalues --- 0.02110 0.02338 0.02540 0.02667 0.03130 Eigenvalues --- 0.03429 0.04068 0.04277 0.04507 0.05462 Eigenvalues --- 0.05868 0.06017 0.06638 0.08090 0.09205 Eigenvalues --- 0.10757 0.10968 0.12166 0.21788 0.22642 Eigenvalues --- 0.25029 0.26073 0.26444 0.27073 0.27232 Eigenvalues --- 0.27324 0.27688 0.27905 0.40331 0.60041 Eigenvalues --- 0.61482 0.69094 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.53314 0.49394 -0.24576 0.21364 -0.19603 D42 D47 D20 A17 R13 1 -0.17730 0.17282 0.16822 0.15827 0.13530 RFO step: Lambda0=1.241094566D-02 Lambda=-3.45312308D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.02549229 RMS(Int)= 0.00144937 Iteration 2 RMS(Cart)= 0.00112172 RMS(Int)= 0.00086173 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00086172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05058 -0.00079 0.00000 -0.00003 0.00049 2.05107 R2 2.04480 -0.00001 0.00000 0.00120 0.00120 2.04600 R3 2.56666 0.00043 0.00000 0.02527 0.02540 2.59206 R4 4.13944 0.01624 0.00000 -0.15078 -0.15067 3.98877 R5 4.37205 0.00341 0.00000 0.00133 0.00101 4.37306 R6 2.05996 0.00000 0.00000 -0.00105 -0.00105 2.05891 R7 2.71821 0.00106 0.00000 -0.03427 -0.03407 2.68414 R8 2.06009 0.00000 0.00000 -0.00101 -0.00101 2.05907 R9 2.56605 0.00069 0.00000 0.02536 0.02543 2.59149 R10 2.05028 -0.00006 0.00000 -0.00009 0.00054 2.05082 R11 2.04453 -0.00001 0.00000 0.00111 0.00111 2.04564 R12 4.15740 0.01432 0.00000 -0.15698 -0.15729 4.00010 R13 4.37888 0.00354 0.00000 -0.00905 -0.00915 4.36973 R14 4.15575 0.00182 0.00000 0.07697 0.07686 4.23261 R15 2.04551 -0.00117 0.00000 0.00004 0.00016 2.04566 R16 2.04634 0.00002 0.00000 0.00115 0.00115 2.04749 R17 2.56584 -0.00106 0.00000 0.02927 0.02906 2.59490 R18 2.04677 0.00001 0.00000 0.00103 0.00103 2.04780 R19 2.04593 -0.00001 0.00000 0.00071 0.00071 2.04664 A1 1.97683 -0.00022 0.00000 -0.00153 -0.00348 1.97335 A2 2.14521 0.00091 0.00000 -0.01023 -0.01232 2.13290 A3 2.12633 -0.00004 0.00000 -0.01270 -0.01315 2.11318 A4 1.78684 -0.00033 0.00000 -0.01204 -0.01213 1.77471 A5 1.72302 0.00314 0.00000 0.02971 0.02996 1.75299 A6 2.11003 0.00000 0.00000 -0.00812 -0.00800 2.10203 A7 2.11779 -0.00005 0.00000 -0.01293 -0.01339 2.10440 A8 2.04234 0.00012 0.00000 0.01766 0.01779 2.06013 A9 2.04213 -0.00002 0.00000 0.01758 0.01773 2.05986 A10 2.11820 0.00023 0.00000 -0.01273 -0.01326 2.10494 A11 2.10998 -0.00012 0.00000 -0.00818 -0.00802 2.10196 A12 2.14606 0.00039 0.00000 -0.01100 -0.01404 2.13202 A13 2.12701 -0.00022 0.00000 -0.01373 -0.01420 2.11281 A14 1.71938 0.00306 0.00000 0.03211 0.03244 1.75182 A15 1.97683 0.00020 0.00000 0.00056 -0.00056 1.97627 A16 1.78980 -0.00004 0.00000 -0.01113 -0.01136 1.77845 A17 1.50515 0.00474 0.00000 -0.06423 -0.06388 1.44127 A18 1.50537 -0.00094 0.00000 0.04652 0.04666 1.55203 A19 1.50472 0.00071 0.00000 0.06054 0.06150 1.56622 A20 1.91796 -0.00046 0.00000 0.00218 0.00202 1.91998 A21 1.97427 -0.00011 0.00000 0.06540 0.06530 2.03957 A22 1.72622 0.00040 0.00000 -0.00114 -0.00037 1.72584 A23 1.99304 -0.00027 0.00000 0.00094 -0.00274 1.99030 A24 2.13061 0.00116 0.00000 -0.01274 -0.01365 2.11696 A25 2.12683 -0.00071 0.00000 -0.01718 -0.01923 2.10759 A26 1.91796 -0.00141 0.00000 0.00070 0.00034 1.91830 A27 1.50980 0.00098 0.00000 0.06315 0.06423 1.57402 A28 1.50754 0.00026 0.00000 0.04907 0.04960 1.55714 A29 1.72365 -0.00010 0.00000 -0.00320 -0.00211 1.72154 A30 1.98093 -0.00013 0.00000 0.06710 0.06689 2.04782 A31 1.22727 0.00036 0.00000 0.04598 0.04590 1.27317 A32 2.12595 -0.00064 0.00000 -0.01738 -0.01949 2.10646 A33 2.12987 0.00074 0.00000 -0.01376 -0.01523 2.11464 A34 1.99268 -0.00002 0.00000 0.00034 -0.00321 1.98946 D1 -2.86194 -0.00259 0.00000 0.09902 0.09897 -2.76297 D2 0.45758 -0.00311 0.00000 0.12019 0.11980 0.57738 D3 -0.01975 0.00011 0.00000 -0.00404 -0.00383 -0.02357 D4 -2.98342 -0.00041 0.00000 0.01712 0.01701 -2.96641 D5 1.90914 0.00195 0.00000 -0.00262 -0.00281 1.90633 D6 -1.05453 0.00144 0.00000 0.01854 0.01803 -1.03651 D7 3.10065 -0.00050 0.00000 -0.00772 -0.00820 3.09245 D8 0.96005 0.00003 0.00000 -0.01381 -0.01364 0.94642 D9 -1.03861 0.00017 0.00000 -0.00328 -0.00443 -1.04304 D10 0.91120 -0.00154 0.00000 -0.00110 -0.00101 0.91020 D11 -1.22939 -0.00101 0.00000 -0.00719 -0.00645 -1.23584 D12 3.05513 -0.00087 0.00000 0.00334 0.00276 3.05789 D13 2.96982 0.00050 0.00000 -0.02070 -0.02074 2.94908 D14 -0.00144 -0.00006 0.00000 0.00185 0.00186 0.00042 D15 -0.00046 0.00002 0.00000 0.00206 0.00203 0.00157 D16 -2.97172 -0.00055 0.00000 0.02461 0.02463 -2.94709 D17 -0.45358 0.00251 0.00000 -0.12053 -0.12014 -0.57372 D18 2.98094 0.00092 0.00000 -0.01656 -0.01663 2.96431 D19 1.05072 -0.00115 0.00000 -0.02047 -0.01997 1.03075 D20 2.86493 0.00191 0.00000 -0.09957 -0.09946 2.76547 D21 0.01627 0.00032 0.00000 0.00440 0.00405 0.02031 D22 -1.91395 -0.00175 0.00000 0.00049 0.00070 -1.91325 D23 2.06124 -0.00009 0.00000 0.07945 0.07909 2.14034 D24 -1.35056 0.00131 0.00000 -0.01846 -0.01894 -1.36951 D25 -3.05087 0.00055 0.00000 0.00133 0.00122 -3.04965 D26 1.23256 0.00080 0.00000 0.01135 0.01050 1.24306 D27 -0.90700 0.00136 0.00000 0.00604 0.00577 -0.90123 D28 1.04249 -0.00035 0.00000 0.00777 0.00824 1.05074 D29 -0.95726 -0.00011 0.00000 0.01780 0.01752 -0.93974 D30 -3.09682 0.00045 0.00000 0.01249 0.01279 -3.08403 D31 2.14157 0.00015 0.00000 0.01181 0.01345 2.15502 D32 -0.00215 0.00021 0.00000 -0.00259 -0.00256 -0.00471 D33 -0.46033 0.00084 0.00000 -0.00601 -0.00543 -0.46576 D34 1.71731 0.00019 0.00000 0.06968 0.06954 1.78685 D35 -1.72056 0.00050 0.00000 -0.05887 -0.05838 -1.77895 D36 0.45593 -0.00030 0.00000 0.00267 0.00205 0.45798 D37 -0.00225 0.00034 0.00000 -0.00076 -0.00083 -0.00307 D38 2.17540 -0.00032 0.00000 0.07493 0.07415 2.24954 D39 -1.26248 0.00000 0.00000 -0.05361 -0.05378 -1.31625 D40 1.71385 -0.00077 0.00000 0.05196 0.05150 1.76535 D41 1.25567 -0.00014 0.00000 0.04854 0.04863 1.30430 D42 -2.84987 -0.00079 0.00000 0.12423 0.12360 -2.72627 D43 -0.00456 -0.00048 0.00000 -0.00432 -0.00432 -0.00888 D44 -1.71560 -0.00005 0.00000 -0.07267 -0.07251 -1.78811 D45 -2.17378 0.00059 0.00000 -0.07609 -0.07538 -2.24917 D46 0.00386 -0.00007 0.00000 -0.00040 -0.00041 0.00345 D47 2.84917 0.00025 0.00000 -0.12895 -0.12833 2.72084 Item Value Threshold Converged? Maximum Force 0.016245 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.077434 0.001800 NO RMS Displacement 0.025657 0.001200 NO Predicted change in Energy= 5.004548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351967 -1.415207 0.504002 2 1 0 -0.039747 -1.037302 1.472381 3 1 0 -0.202593 -2.482179 0.396805 4 6 0 -1.245027 -0.741995 -0.290153 5 1 0 -1.805601 -1.270136 -1.060799 6 6 0 -1.282790 0.677889 -0.291866 7 1 0 -1.871929 1.173368 -1.063016 8 6 0 -0.426983 1.400010 0.499808 9 1 0 -0.092572 1.039813 1.467377 10 1 0 -0.333862 2.472693 0.388016 11 6 0 1.437802 0.720995 -0.236539 12 1 0 1.929684 1.294427 0.538751 13 1 0 1.270495 1.272156 -1.154236 14 6 0 1.470681 -0.651773 -0.237927 15 1 0 1.332927 -1.207410 -1.158032 16 1 0 1.997270 -1.200494 0.533157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085381 0.000000 3 H 1.082697 1.808605 0.000000 4 C 1.371660 2.155557 2.141686 0.000000 5 H 2.140724 3.096683 2.482598 1.089528 0.000000 6 C 2.425054 2.756737 3.409856 1.420387 2.158561 7 H 3.386230 3.830430 4.275604 2.158458 2.444405 8 C 2.816220 2.652609 3.890032 2.425164 3.386113 9 H 2.650001 2.077792 3.682751 2.755341 3.829100 10 H 3.889672 3.685432 4.956618 3.409450 4.274792 11 C 2.883580 2.862720 3.654086 3.056270 3.894056 12 H 3.542493 3.191753 4.339298 3.861721 4.804987 13 H 3.550219 3.734896 4.320966 3.336359 3.991784 14 C 2.110767 2.314126 2.559905 2.717708 3.434168 15 H 2.375795 2.971909 2.529897 2.759650 3.140660 16 H 2.359208 2.249047 2.549648 3.376469 4.123999 6 7 8 9 10 6 C 0.000000 7 H 1.089614 0.000000 8 C 1.371355 2.140481 0.000000 9 H 2.154657 3.096262 1.085247 0.000000 10 H 2.141034 2.481812 1.082505 1.810079 0.000000 11 C 2.721496 3.441225 2.116764 2.312363 2.568522 12 H 3.374912 4.127055 2.359352 2.239798 2.556300 13 H 2.759728 3.145300 2.373529 2.963915 2.528595 14 C 3.058187 3.896788 2.890535 2.865884 3.662030 15 H 3.338647 3.993524 3.555890 3.738293 4.325691 16 H 3.868820 4.811828 3.555381 3.202996 4.352877 11 12 13 14 15 11 C 0.000000 12 H 1.082519 0.000000 13 H 1.083485 1.816930 0.000000 14 C 1.373162 2.145136 2.140373 0.000000 15 H 2.139835 3.081295 2.480354 1.083652 0.000000 16 H 2.144191 2.495842 3.080502 1.083033 1.817008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.347997 1.413768 0.506387 2 1 0 0.023991 1.037402 1.471488 3 1 0 0.204173 2.481320 0.397390 4 6 0 1.246621 0.736673 -0.278130 5 1 0 1.817494 1.262299 -1.042913 6 6 0 1.278535 -0.683355 -0.279144 7 1 0 1.873749 -1.181459 -1.043912 8 6 0 0.411424 -1.401736 0.503583 9 1 0 0.068286 -1.039914 1.467483 10 1 0 0.315062 -2.474053 0.391039 11 6 0 -1.442645 -0.715217 -0.252598 12 1 0 -1.945066 -1.286416 0.517564 13 1 0 -1.267915 -1.267297 -1.168358 14 6 0 -1.469837 0.657675 -0.254625 15 1 0 -1.320062 1.212503 -1.173338 16 1 0 -2.002284 1.208761 0.510728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4167893 3.8721193 2.4567316 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1753168501 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000023 0.005388 0.002126 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.113070259432 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 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 -0.000487148 -0.004863328 0.004165269 2 1 -0.000356270 0.000270331 0.000528961 3 1 -0.000237692 -0.000205191 0.000095259 4 6 -0.002402554 0.006275908 -0.003246746 5 1 -0.000406421 0.000076039 0.000211815 6 6 -0.002152672 -0.006408832 -0.003361225 7 1 -0.000368038 -0.000102389 0.000185108 8 6 -0.000914241 0.004542798 0.004173551 9 1 -0.000371013 -0.000084880 0.000646929 10 1 -0.000116923 0.000181127 0.000196940 11 6 0.003589993 0.004417608 -0.001986445 12 1 0.000419153 0.000099059 0.000273010 13 1 -0.000214362 0.000304153 -0.000179602 14 6 0.004297689 -0.004009113 -0.001873253 15 1 -0.000362035 -0.000356834 -0.000093965 16 1 0.000082534 -0.000136455 0.000264392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006408832 RMS 0.002370226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005887045 RMS 0.001136121 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04408 0.00170 0.00634 0.00867 0.01017 Eigenvalues --- 0.01221 0.01327 0.01511 0.01643 0.01878 Eigenvalues --- 0.02109 0.02331 0.02624 0.02694 0.03129 Eigenvalues --- 0.03426 0.04076 0.04286 0.04638 0.05456 Eigenvalues --- 0.05863 0.06107 0.06628 0.08069 0.09251 Eigenvalues --- 0.10753 0.10964 0.12162 0.21761 0.22622 Eigenvalues --- 0.25015 0.26072 0.26442 0.27069 0.27229 Eigenvalues --- 0.27319 0.27687 0.27904 0.40076 0.60032 Eigenvalues --- 0.61470 0.68673 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.54538 0.50573 -0.23480 0.20183 -0.19982 D20 A17 D42 D47 R13 1 0.17004 0.16554 -0.16317 0.15881 0.12541 RFO step: Lambda0=1.720917488D-04 Lambda=-4.52381535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00820181 RMS(Int)= 0.00011142 Iteration 2 RMS(Cart)= 0.00008152 RMS(Int)= 0.00005661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05107 0.00004 0.00000 0.00065 0.00073 2.05180 R2 2.04600 0.00016 0.00000 -0.00092 -0.00092 2.04508 R3 2.59206 0.00522 0.00000 0.01586 0.01587 2.60793 R4 3.98877 0.00326 0.00000 -0.01325 -0.01325 3.97552 R5 4.37306 0.00126 0.00000 0.03163 0.03158 4.40465 R6 2.05891 0.00002 0.00000 0.00034 0.00034 2.05925 R7 2.68414 -0.00294 0.00000 -0.02060 -0.02058 2.66356 R8 2.05907 0.00002 0.00000 0.00024 0.00024 2.05931 R9 2.59149 0.00534 0.00000 0.01604 0.01605 2.60753 R10 2.05082 0.00016 0.00000 0.00046 0.00057 2.05139 R11 2.04564 0.00015 0.00000 -0.00066 -0.00066 2.04497 R12 4.00010 0.00278 0.00000 -0.01922 -0.01920 3.98090 R13 4.36973 0.00108 0.00000 0.03942 0.03931 4.40904 R14 4.23261 0.00076 0.00000 0.07390 0.07396 4.30656 R15 2.04566 0.00023 0.00000 0.00064 0.00062 2.04629 R16 2.04749 0.00034 0.00000 -0.00015 -0.00015 2.04734 R17 2.59490 0.00589 0.00000 0.01717 0.01715 2.61205 R18 2.04780 0.00031 0.00000 -0.00023 -0.00023 2.04758 R19 2.04664 0.00030 0.00000 0.00006 0.00006 2.04670 A1 1.97335 0.00003 0.00000 0.00409 0.00392 1.97727 A2 2.13290 -0.00007 0.00000 -0.00815 -0.00825 2.12465 A3 2.11318 0.00019 0.00000 -0.00382 -0.00384 2.10934 A4 1.77471 0.00021 0.00000 0.00782 0.00780 1.78251 A5 1.75299 0.00018 0.00000 -0.00824 -0.00825 1.74474 A6 2.10203 -0.00008 0.00000 -0.00576 -0.00579 2.09624 A7 2.10440 0.00055 0.00000 0.00169 0.00168 2.10607 A8 2.06013 -0.00036 0.00000 0.00620 0.00618 2.06631 A9 2.05986 -0.00036 0.00000 0.00631 0.00630 2.06616 A10 2.10494 0.00054 0.00000 0.00131 0.00130 2.10623 A11 2.10196 -0.00008 0.00000 -0.00569 -0.00571 2.09625 A12 2.13202 0.00004 0.00000 -0.00678 -0.00687 2.12515 A13 2.11281 0.00020 0.00000 -0.00329 -0.00333 2.10948 A14 1.75182 0.00023 0.00000 -0.00743 -0.00745 1.74437 A15 1.97627 -0.00010 0.00000 0.00149 0.00129 1.97757 A16 1.77845 0.00011 0.00000 0.00224 0.00222 1.78066 A17 1.44127 0.00084 0.00000 -0.02725 -0.02724 1.41403 A18 1.55203 -0.00012 0.00000 0.01640 0.01638 1.56841 A19 1.56622 0.00014 0.00000 0.01081 0.01091 1.57713 A20 1.91998 -0.00036 0.00000 -0.00218 -0.00219 1.91779 A21 2.03957 -0.00001 0.00000 0.00806 0.00800 2.04757 A22 1.72584 -0.00009 0.00000 -0.00360 -0.00353 1.72231 A23 1.99030 -0.00010 0.00000 0.00143 0.00126 1.99156 A24 2.11696 0.00033 0.00000 -0.00792 -0.00797 2.10899 A25 2.10759 -0.00010 0.00000 -0.00274 -0.00285 2.10475 A26 1.91830 -0.00047 0.00000 0.00120 0.00120 1.91950 A27 1.57402 0.00011 0.00000 0.00432 0.00437 1.57840 A28 1.55714 0.00011 0.00000 0.01109 0.01107 1.56821 A29 1.72154 -0.00019 0.00000 0.00021 0.00022 1.72176 A30 2.04782 -0.00008 0.00000 0.00210 0.00207 2.04989 A31 1.27317 0.00014 0.00000 0.01313 0.01322 1.28639 A32 2.10646 -0.00008 0.00000 -0.00214 -0.00220 2.10426 A33 2.11464 0.00026 0.00000 -0.00622 -0.00624 2.10839 A34 1.98946 -0.00008 0.00000 0.00206 0.00199 1.99145 D1 -2.76297 -0.00039 0.00000 0.03110 0.03108 -2.73188 D2 0.57738 -0.00097 0.00000 0.01781 0.01781 0.59519 D3 -0.02357 0.00008 0.00000 0.00818 0.00816 -0.01541 D4 -2.96641 -0.00049 0.00000 -0.00512 -0.00511 -2.97152 D5 1.90633 0.00055 0.00000 0.01040 0.01038 1.91671 D6 -1.03651 -0.00002 0.00000 -0.00290 -0.00290 -1.03940 D7 3.09245 -0.00023 0.00000 -0.00374 -0.00380 3.08865 D8 0.94642 -0.00008 0.00000 -0.00357 -0.00360 0.94282 D9 -1.04304 0.00000 0.00000 -0.00554 -0.00559 -1.04863 D10 0.91020 -0.00059 0.00000 0.00066 0.00066 0.91086 D11 -1.23584 -0.00044 0.00000 0.00084 0.00086 -1.23497 D12 3.05789 -0.00036 0.00000 -0.00113 -0.00113 3.05676 D13 2.94908 0.00058 0.00000 0.00859 0.00866 2.95774 D14 0.00042 0.00001 0.00000 -0.00206 -0.00205 -0.00163 D15 0.00157 -0.00001 0.00000 -0.00306 -0.00306 -0.00149 D16 -2.94709 -0.00058 0.00000 -0.01372 -0.01377 -2.96086 D17 -0.57372 0.00087 0.00000 -0.02069 -0.02069 -0.59440 D18 2.96431 0.00048 0.00000 0.00527 0.00527 2.96959 D19 1.03075 0.00010 0.00000 0.00918 0.00920 1.03994 D20 2.76547 0.00032 0.00000 -0.03295 -0.03293 2.73254 D21 0.02031 -0.00007 0.00000 -0.00698 -0.00697 0.01334 D22 -1.91325 -0.00044 0.00000 -0.00307 -0.00304 -1.91630 D23 2.14034 -0.00035 0.00000 0.00595 0.00597 2.14631 D24 -1.36951 0.00007 0.00000 -0.01899 -0.01899 -1.38850 D25 -3.04965 0.00029 0.00000 -0.00365 -0.00360 -3.05325 D26 1.24306 0.00039 0.00000 -0.00462 -0.00467 1.23839 D27 -0.90123 0.00052 0.00000 -0.00579 -0.00578 -0.90701 D28 1.05074 -0.00006 0.00000 0.00196 0.00206 1.05280 D29 -0.93974 0.00004 0.00000 0.00099 0.00099 -0.93875 D30 -3.08403 0.00017 0.00000 -0.00018 -0.00012 -3.08414 D31 2.15502 0.00018 0.00000 0.00225 0.00223 2.15725 D32 -0.00471 0.00005 0.00000 0.00229 0.00231 -0.00240 D33 -0.46576 0.00016 0.00000 0.00595 0.00608 -0.45969 D34 1.78685 -0.00017 0.00000 0.00751 0.00757 1.79442 D35 -1.77895 0.00010 0.00000 -0.00954 -0.00945 -1.78839 D36 0.45798 0.00001 0.00000 -0.00274 -0.00286 0.45512 D37 -0.00307 0.00011 0.00000 0.00092 0.00090 -0.00217 D38 2.24954 -0.00021 0.00000 0.00248 0.00240 2.25194 D39 -1.31625 0.00006 0.00000 -0.01457 -0.01462 -1.33087 D40 1.76535 -0.00018 0.00000 0.01770 0.01762 1.78297 D41 1.30430 -0.00008 0.00000 0.02136 0.02139 1.32569 D42 -2.72627 -0.00040 0.00000 0.02292 0.02288 -2.70339 D43 -0.00888 -0.00013 0.00000 0.00587 0.00587 -0.00302 D44 -1.78811 0.00016 0.00000 -0.00854 -0.00857 -1.79668 D45 -2.24917 0.00027 0.00000 -0.00488 -0.00480 -2.25397 D46 0.00345 -0.00006 0.00000 -0.00332 -0.00331 0.00014 D47 2.72084 0.00022 0.00000 -0.02036 -0.02033 2.70051 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.035966 0.001800 NO RMS Displacement 0.008208 0.001200 NO Predicted change in Energy=-1.430071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346933 -1.417352 0.506734 2 1 0 -0.055872 -1.041929 1.483069 3 1 0 -0.205707 -2.484916 0.399300 4 6 0 -1.240381 -0.737277 -0.295644 5 1 0 -1.805006 -1.271187 -1.059580 6 6 0 -1.276526 0.671756 -0.297707 7 1 0 -1.866647 1.173677 -1.064105 8 6 0 -0.420711 1.399137 0.503839 9 1 0 -0.111605 1.042277 1.481344 10 1 0 -0.332928 2.471938 0.392259 11 6 0 1.432580 0.727521 -0.239144 12 1 0 1.943191 1.295119 0.528755 13 1 0 1.269783 1.275132 -1.159683 14 6 0 1.466126 -0.654307 -0.239162 15 1 0 1.330151 -1.208757 -1.160105 16 1 0 2.006274 -1.195979 0.527562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085767 0.000000 3 H 1.082210 1.810860 0.000000 4 C 1.380059 2.158633 2.146565 0.000000 5 H 2.144920 3.094688 2.481779 1.089706 0.000000 6 C 2.423972 2.756425 3.405444 1.409498 2.152851 7 H 3.389763 3.830915 4.276164 2.152785 2.445645 8 C 2.817457 2.655335 3.891404 2.423902 3.389865 9 H 2.656129 2.084952 3.690632 2.756562 3.830929 10 H 3.891000 3.689701 4.958491 3.405252 4.276194 11 C 2.885045 2.883134 3.662151 3.048532 3.892289 12 H 3.550022 3.220056 4.350079 3.865928 4.812247 13 H 3.555305 3.756364 4.329603 3.331258 3.993506 14 C 2.103754 2.330838 2.560036 2.708367 3.428401 15 H 2.373705 2.989190 2.533611 2.752676 3.137390 16 H 2.363689 2.277975 2.563332 3.380658 4.129229 6 7 8 9 10 6 C 0.000000 7 H 1.089739 0.000000 8 C 1.379848 2.144764 0.000000 9 H 2.158553 3.094632 1.085547 0.000000 10 H 2.146413 2.481687 1.082154 1.810806 0.000000 11 C 2.710313 3.429944 2.106603 2.333164 2.560992 12 H 3.382041 4.131200 2.366320 2.278934 2.565979 13 H 2.755133 3.139526 2.374964 2.989561 2.531710 14 C 3.046968 3.889657 2.885972 2.885788 3.661789 15 H 3.327886 3.988073 3.554622 3.758067 4.327029 16 H 3.866042 4.811257 3.553231 3.225663 4.352447 11 12 13 14 15 11 C 0.000000 12 H 1.082848 0.000000 13 H 1.083408 1.817884 0.000000 14 C 1.382236 2.148849 2.146776 0.000000 15 H 2.146586 3.081795 2.484622 1.083531 0.000000 16 H 2.148678 2.491898 3.081494 1.083067 1.818110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.372906 1.408855 0.509328 2 1 0 0.062855 1.041431 1.482856 3 1 0 0.258733 2.479439 0.399814 4 6 0 1.257744 0.706625 -0.283451 5 1 0 1.842939 1.226033 -1.041885 6 6 0 1.259705 -0.702871 -0.284299 7 1 0 1.845276 -1.219609 -1.044312 8 6 0 0.378341 -1.408597 0.508877 9 1 0 0.068009 -1.043515 1.482951 10 1 0 0.265696 -2.479047 0.397048 11 6 0 -1.450414 -0.692850 -0.253447 12 1 0 -1.982471 -1.247242 0.509523 13 1 0 -1.291552 -1.245029 -1.171943 14 6 0 -1.450415 0.689386 -0.254637 15 1 0 -1.291619 1.239592 -1.174472 16 1 0 -1.985070 1.244652 0.506191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4052197 3.8851207 2.4646684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1435673574 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000290 -0.000214 0.009926 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112816157740 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0054 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 0.003521766 -0.000343755 0.000509290 2 1 -0.000231119 -0.000033635 0.000143357 3 1 0.000001256 -0.000022794 0.000037989 4 6 -0.001605117 0.001929909 -0.001475248 5 1 -0.000145765 -0.000027647 0.000087133 6 6 -0.001547037 -0.002062328 -0.001505181 7 1 -0.000164819 0.000019519 0.000102384 8 6 0.003654955 0.000655655 0.000397501 9 1 -0.000172267 -0.000023208 0.000168254 10 1 -0.000050352 0.000054992 0.000085453 11 6 -0.002193502 0.003393295 0.000886266 12 1 0.000226470 0.000008015 0.000019200 13 1 0.000113864 -0.000006571 -0.000146159 14 6 -0.001749037 -0.003574389 0.000846571 15 1 0.000147366 0.000016096 -0.000135466 16 1 0.000193340 0.000016845 -0.000021343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003654955 RMS 0.001276065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803367 RMS 0.000525094 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07019 0.00181 0.00802 0.00924 0.01025 Eigenvalues --- 0.01292 0.01404 0.01529 0.01701 0.01905 Eigenvalues --- 0.02110 0.02399 0.02654 0.02845 0.03268 Eigenvalues --- 0.03445 0.04114 0.04283 0.04724 0.05461 Eigenvalues --- 0.05856 0.06231 0.06640 0.08069 0.09257 Eigenvalues --- 0.10754 0.10968 0.12161 0.21739 0.22606 Eigenvalues --- 0.25003 0.26072 0.26440 0.27067 0.27227 Eigenvalues --- 0.27308 0.27687 0.27901 0.39698 0.60031 Eigenvalues --- 0.61447 0.67762 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.53237 -0.49892 0.23001 0.21566 -0.20253 D20 A17 D42 D47 R7 1 -0.18985 -0.18746 0.16024 -0.14906 -0.12993 RFO step: Lambda0=1.502700837D-04 Lambda=-4.90461640D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353289 RMS(Int)= 0.00001933 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05180 0.00014 0.00000 -0.00031 -0.00030 2.05151 R2 2.04508 0.00002 0.00000 -0.00042 -0.00042 2.04466 R3 2.60793 0.00250 0.00000 -0.00103 -0.00103 2.60690 R4 3.97552 -0.00161 0.00000 0.01954 0.01954 3.99506 R5 4.40465 -0.00027 0.00000 0.00198 0.00198 4.40662 R6 2.05925 0.00003 0.00000 0.00000 0.00000 2.05925 R7 2.66356 -0.00076 0.00000 0.00315 0.00315 2.66671 R8 2.05931 0.00003 0.00000 0.00000 0.00000 2.05931 R9 2.60753 0.00255 0.00000 -0.00100 -0.00100 2.60654 R10 2.05139 0.00014 0.00000 -0.00014 -0.00011 2.05127 R11 2.04497 0.00004 0.00000 -0.00042 -0.00042 2.04455 R12 3.98090 -0.00146 0.00000 0.01933 0.01934 4.00024 R13 4.40904 -0.00039 0.00000 -0.00608 -0.00609 4.40295 R14 4.30656 -0.00010 0.00000 -0.01800 -0.01800 4.28856 R15 2.04629 0.00020 0.00000 -0.00004 -0.00004 2.04624 R16 2.04734 0.00010 0.00000 -0.00019 -0.00019 2.04716 R17 2.61205 0.00280 0.00000 -0.00150 -0.00150 2.61055 R18 2.04758 0.00009 0.00000 -0.00022 -0.00022 2.04735 R19 2.04670 0.00007 0.00000 -0.00031 -0.00031 2.04639 A1 1.97727 0.00001 0.00000 0.00122 0.00120 1.97847 A2 2.12465 -0.00019 0.00000 0.00060 0.00058 2.12523 A3 2.10934 0.00001 0.00000 0.00180 0.00179 2.11113 A4 1.78251 -0.00002 0.00000 -0.00090 -0.00090 1.78161 A5 1.74474 -0.00013 0.00000 -0.00032 -0.00033 1.74441 A6 2.09624 0.00001 0.00000 0.00057 0.00057 2.09681 A7 2.10607 0.00001 0.00000 0.00119 0.00119 2.10726 A8 2.06631 -0.00003 0.00000 -0.00129 -0.00129 2.06502 A9 2.06616 -0.00001 0.00000 -0.00121 -0.00122 2.06494 A10 2.10623 -0.00002 0.00000 0.00122 0.00122 2.10745 A11 2.09625 0.00003 0.00000 0.00053 0.00053 2.09678 A12 2.12515 -0.00015 0.00000 0.00099 0.00096 2.12611 A13 2.10948 0.00005 0.00000 0.00183 0.00182 2.11130 A14 1.74437 -0.00016 0.00000 0.00013 0.00012 1.74449 A15 1.97757 -0.00002 0.00000 0.00101 0.00099 1.97856 A16 1.78066 0.00003 0.00000 0.00220 0.00220 1.78287 A17 1.41403 -0.00046 0.00000 0.01172 0.01173 1.42576 A18 1.56841 0.00015 0.00000 -0.00570 -0.00571 1.56271 A19 1.57713 0.00000 0.00000 -0.00668 -0.00666 1.57047 A20 1.91779 0.00002 0.00000 0.00066 0.00066 1.91846 A21 2.04757 0.00010 0.00000 -0.00620 -0.00622 2.04135 A22 1.72231 -0.00008 0.00000 0.00084 0.00086 1.72317 A23 1.99156 0.00007 0.00000 0.00199 0.00195 1.99350 A24 2.10899 -0.00016 0.00000 0.00129 0.00128 2.11027 A25 2.10475 0.00003 0.00000 0.00154 0.00151 2.10626 A26 1.91950 -0.00001 0.00000 -0.00180 -0.00179 1.91771 A27 1.57840 0.00002 0.00000 -0.00463 -0.00462 1.57378 A28 1.56821 0.00009 0.00000 -0.00452 -0.00452 1.56369 A29 1.72176 -0.00012 0.00000 -0.00185 -0.00184 1.71992 A30 2.04989 0.00012 0.00000 -0.00484 -0.00485 2.04504 A31 1.28639 0.00009 0.00000 -0.00364 -0.00363 1.28276 A32 2.10426 0.00002 0.00000 0.00146 0.00144 2.10570 A33 2.10839 -0.00009 0.00000 0.00179 0.00177 2.11017 A34 1.99145 0.00002 0.00000 0.00132 0.00129 1.99275 D1 -2.73188 0.00046 0.00000 -0.00905 -0.00905 -2.74093 D2 0.59519 0.00045 0.00000 -0.01194 -0.01194 0.58325 D3 -0.01541 -0.00002 0.00000 0.00143 0.00143 -0.01398 D4 -2.97152 -0.00003 0.00000 -0.00146 -0.00146 -2.97298 D5 1.91671 -0.00013 0.00000 0.00083 0.00083 1.91753 D6 -1.03940 -0.00014 0.00000 -0.00206 -0.00207 -1.04147 D7 3.08865 0.00005 0.00000 0.00168 0.00167 3.09032 D8 0.94282 0.00002 0.00000 0.00255 0.00255 0.94536 D9 -1.04863 -0.00001 0.00000 0.00126 0.00125 -1.04738 D10 0.91086 0.00010 0.00000 0.00018 0.00018 0.91104 D11 -1.23497 0.00006 0.00000 0.00105 0.00105 -1.23392 D12 3.05676 0.00004 0.00000 -0.00024 -0.00024 3.05653 D13 2.95774 0.00003 0.00000 0.00546 0.00546 2.96320 D14 -0.00163 0.00001 0.00000 0.00206 0.00206 0.00043 D15 -0.00149 0.00001 0.00000 0.00243 0.00243 0.00094 D16 -2.96086 -0.00001 0.00000 -0.00097 -0.00097 -2.96183 D17 -0.59440 -0.00034 0.00000 0.01286 0.01286 -0.58155 D18 2.96959 0.00001 0.00000 0.00178 0.00178 2.97136 D19 1.03994 0.00007 0.00000 -0.00179 -0.00178 1.03816 D20 2.73254 -0.00036 0.00000 0.00958 0.00958 2.74212 D21 0.01334 0.00000 0.00000 -0.00150 -0.00150 0.01184 D22 -1.91630 0.00005 0.00000 -0.00507 -0.00506 -1.92136 D23 2.14631 0.00018 0.00000 -0.00721 -0.00720 2.13911 D24 -1.38850 -0.00013 0.00000 0.00329 0.00330 -1.38520 D25 -3.05325 0.00003 0.00000 0.00322 0.00323 -3.05002 D26 1.23839 -0.00003 0.00000 0.00127 0.00125 1.23964 D27 -0.90701 -0.00007 0.00000 0.00234 0.00233 -0.90468 D28 1.05280 0.00003 0.00000 0.00040 0.00041 1.05321 D29 -0.93875 -0.00003 0.00000 -0.00156 -0.00156 -0.94031 D30 -3.08414 -0.00007 0.00000 -0.00049 -0.00049 -3.08463 D31 2.15725 -0.00001 0.00000 -0.00053 -0.00051 2.15674 D32 -0.00240 -0.00001 0.00000 -0.00109 -0.00109 -0.00349 D33 -0.45969 -0.00005 0.00000 -0.00031 -0.00029 -0.45998 D34 1.79442 0.00002 0.00000 -0.00746 -0.00745 1.78697 D35 -1.78839 -0.00008 0.00000 0.00497 0.00499 -1.78340 D36 0.45512 0.00004 0.00000 -0.00042 -0.00044 0.45467 D37 -0.00217 0.00001 0.00000 0.00036 0.00035 -0.00182 D38 2.25194 0.00007 0.00000 -0.00679 -0.00681 2.24513 D39 -1.33087 -0.00002 0.00000 0.00564 0.00563 -1.32524 D40 1.78297 0.00011 0.00000 -0.00722 -0.00722 1.77575 D41 1.32569 0.00008 0.00000 -0.00643 -0.00643 1.31926 D42 -2.70339 0.00015 0.00000 -0.01358 -0.01359 -2.71698 D43 -0.00302 0.00005 0.00000 -0.00115 -0.00115 -0.00417 D44 -1.79668 -0.00004 0.00000 0.00613 0.00613 -1.79055 D45 -2.25397 -0.00007 0.00000 0.00692 0.00692 -2.24705 D46 0.00014 -0.00001 0.00000 -0.00024 -0.00024 -0.00010 D47 2.70051 -0.00010 0.00000 0.01220 0.01220 2.71271 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.013140 0.001800 NO RMS Displacement 0.003532 0.001200 NO Predicted change in Energy= 5.075379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350627 -1.418832 0.507350 2 1 0 -0.053040 -1.039629 1.480076 3 1 0 -0.209128 -2.486284 0.401429 4 6 0 -1.241688 -0.737919 -0.296032 5 1 0 -1.806943 -1.270793 -1.060227 6 6 0 -1.278750 0.672757 -0.297770 7 1 0 -1.871919 1.173252 -1.062747 8 6 0 -0.424608 1.401629 0.503296 9 1 0 -0.105397 1.041274 1.476193 10 1 0 -0.338328 2.474529 0.393687 11 6 0 1.439053 0.726544 -0.239689 12 1 0 1.942710 1.294910 0.532192 13 1 0 1.271436 1.275856 -1.158230 14 6 0 1.473079 -0.654478 -0.240477 15 1 0 1.332525 -1.209865 -1.160028 16 1 0 2.007414 -1.198097 0.528706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085610 0.000000 3 H 1.081986 1.811257 0.000000 4 C 1.379512 2.158349 2.146954 0.000000 5 H 2.144776 3.095601 2.483318 1.089707 0.000000 6 C 2.425772 2.755969 3.407713 1.411163 2.153535 7 H 3.390934 3.830289 4.277953 2.153513 2.444910 8 C 2.821434 2.655542 3.895211 2.425739 3.390765 9 H 2.655356 2.081566 3.689111 2.756350 3.830710 10 H 3.895039 3.689300 4.962501 3.407579 4.277631 11 C 2.891999 2.881544 3.667396 3.055191 3.898605 12 H 3.553084 3.214276 4.352578 3.867652 4.814408 13 H 3.559015 3.751848 4.333394 3.333836 3.996428 14 C 2.114092 2.331884 2.568536 2.716617 3.436623 15 H 2.378407 2.986455 2.538521 2.756047 3.141645 16 H 2.368447 2.275013 2.566844 3.383581 4.132712 6 7 8 9 10 6 C 0.000000 7 H 1.089741 0.000000 8 C 1.379319 2.144611 0.000000 9 H 2.158590 3.095842 1.085486 0.000000 10 H 2.146833 2.483229 1.081930 1.811159 0.000000 11 C 2.718956 3.440858 2.116837 2.329942 2.572100 12 H 3.384334 4.136427 2.369898 2.269408 2.571735 13 H 2.758182 3.146478 2.377615 2.981758 2.537046 14 C 3.055716 3.899453 2.895167 2.883421 3.670701 15 H 3.332644 3.994643 3.560065 3.752987 4.333652 16 H 3.870663 4.817182 3.560049 3.221255 4.359922 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083309 1.818928 0.000000 14 C 1.381441 2.148880 2.146886 0.000000 15 H 2.146638 3.083802 2.486473 1.083413 0.000000 16 H 2.148885 2.493848 3.083482 1.082903 1.818636 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.366461 1.413037 0.510140 2 1 0 0.053250 1.039501 1.480150 3 1 0 0.243801 2.482627 0.402314 4 6 0 1.253734 0.716830 -0.284275 5 1 0 1.835118 1.239696 -1.043264 6 6 0 1.267292 -0.694268 -0.284932 7 1 0 1.859367 -1.205093 -1.043905 8 6 0 0.393453 -1.408267 0.508246 9 1 0 0.070949 -1.041988 1.477839 10 1 0 0.290359 -2.479654 0.398362 11 6 0 -1.451463 -0.702721 -0.252996 12 1 0 -1.971926 -1.262096 0.514290 13 1 0 -1.284198 -1.255369 -1.169599 14 6 0 -1.462455 0.678675 -0.254821 15 1 0 -1.303824 1.231024 -1.173260 16 1 0 -1.995029 1.231640 0.508903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990688 3.8648770 2.4543681 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0408001719 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000107 -0.000425 -0.003758 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860769000 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0054 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 -0.000266437 -0.000121527 0.000154217 2 1 -0.000000514 -0.000002648 -0.000005482 3 1 0.000028647 0.000022824 -0.000017715 4 6 0.000020084 -0.000267611 -0.000034582 5 1 -0.000014400 -0.000011088 0.000008965 6 6 0.000000678 0.000253409 -0.000065955 7 1 0.000005184 0.000009032 -0.000006696 8 6 -0.000218348 0.000086376 0.000187855 9 1 -0.000097810 -0.000002188 0.000063341 10 1 0.000034732 -0.000019916 -0.000014683 11 6 0.000315754 -0.000077044 -0.000160796 12 1 0.000010104 0.000000202 -0.000043018 13 1 -0.000046021 -0.000006509 0.000027807 14 6 0.000366847 0.000129230 -0.000147230 15 1 -0.000069321 0.000000565 0.000039613 16 1 -0.000069178 0.000006895 0.000014360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366847 RMS 0.000119037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266330 RMS 0.000044541 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.07682 0.00187 0.00846 0.00938 0.01024 Eigenvalues --- 0.01316 0.01449 0.01554 0.01711 0.01876 Eigenvalues --- 0.02113 0.02415 0.02657 0.02894 0.03327 Eigenvalues --- 0.03486 0.04135 0.04281 0.04714 0.05462 Eigenvalues --- 0.05858 0.06230 0.06631 0.08068 0.09232 Eigenvalues --- 0.10751 0.10967 0.12161 0.21749 0.22612 Eigenvalues --- 0.25006 0.26072 0.26441 0.27068 0.27227 Eigenvalues --- 0.27305 0.27687 0.27901 0.39700 0.60031 Eigenvalues --- 0.61443 0.67757 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.53777 -0.49836 0.22707 0.21229 -0.19899 A17 D20 D42 D47 R7 1 -0.18775 -0.18452 0.16252 -0.14904 -0.13838 RFO step: Lambda0=1.272778667D-06 Lambda=-1.91994194D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119525 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05151 -0.00001 0.00000 -0.00003 -0.00003 2.05147 R2 2.04466 -0.00002 0.00000 -0.00010 -0.00010 2.04455 R3 2.60690 0.00001 0.00000 0.00060 0.00060 2.60750 R4 3.99506 0.00022 0.00000 -0.00028 -0.00028 3.99478 R5 4.40662 0.00005 0.00000 0.00067 0.00067 4.40729 R6 2.05925 0.00001 0.00000 -0.00010 -0.00010 2.05915 R7 2.66671 0.00027 0.00000 0.00000 0.00000 2.66671 R8 2.05931 0.00001 0.00000 -0.00012 -0.00012 2.05919 R9 2.60654 0.00004 0.00000 0.00074 0.00074 2.60728 R10 2.05127 -0.00001 0.00000 0.00007 0.00007 2.05135 R11 2.04455 -0.00002 0.00000 -0.00007 -0.00007 2.04448 R12 4.00024 0.00017 0.00000 -0.00258 -0.00258 3.99767 R13 4.40295 0.00010 0.00000 0.00380 0.00380 4.40675 R14 4.28856 0.00007 0.00000 0.00660 0.00660 4.29516 R15 2.04624 -0.00004 0.00000 -0.00010 -0.00010 2.04614 R16 2.04716 -0.00002 0.00000 -0.00003 -0.00003 2.04713 R17 2.61055 -0.00002 0.00000 0.00064 0.00064 2.61118 R18 2.04735 -0.00002 0.00000 -0.00010 -0.00010 2.04725 R19 2.04639 -0.00003 0.00000 -0.00014 -0.00014 2.04625 A1 1.97847 0.00001 0.00000 0.00012 0.00012 1.97859 A2 2.12523 0.00002 0.00000 -0.00017 -0.00017 2.12505 A3 2.11113 0.00000 0.00000 0.00002 0.00002 2.11115 A4 1.78161 -0.00001 0.00000 -0.00029 -0.00029 1.78132 A5 1.74441 0.00001 0.00000 -0.00010 -0.00010 1.74430 A6 2.09681 0.00001 0.00000 0.00011 0.00011 2.09692 A7 2.10726 -0.00003 0.00000 -0.00051 -0.00051 2.10675 A8 2.06502 0.00002 0.00000 0.00043 0.00043 2.06545 A9 2.06494 0.00002 0.00000 0.00043 0.00043 2.06538 A10 2.10745 -0.00002 0.00000 -0.00055 -0.00055 2.10691 A11 2.09678 0.00000 0.00000 0.00010 0.00010 2.09688 A12 2.12611 0.00001 0.00000 -0.00065 -0.00065 2.12546 A13 2.11130 0.00000 0.00000 0.00001 0.00001 2.11130 A14 1.74449 0.00001 0.00000 -0.00041 -0.00041 1.74408 A15 1.97856 0.00001 0.00000 0.00017 0.00017 1.97873 A16 1.78287 -0.00002 0.00000 -0.00149 -0.00149 1.78137 A17 1.42576 0.00002 0.00000 -0.00389 -0.00389 1.42187 A18 1.56271 -0.00002 0.00000 0.00037 0.00037 1.56308 A19 1.57047 -0.00001 0.00000 0.00093 0.00093 1.57140 A20 1.91846 0.00000 0.00000 -0.00047 -0.00047 1.91798 A21 2.04135 -0.00002 0.00000 0.00091 0.00091 2.04226 A22 1.72317 0.00000 0.00000 -0.00143 -0.00143 1.72175 A23 1.99350 0.00000 0.00000 0.00009 0.00009 1.99360 A24 2.11027 0.00000 0.00000 -0.00008 -0.00008 2.11019 A25 2.10626 0.00001 0.00000 -0.00031 -0.00032 2.10595 A26 1.91771 0.00002 0.00000 0.00012 0.00012 1.91782 A27 1.57378 -0.00003 0.00000 -0.00119 -0.00119 1.57258 A28 1.56369 -0.00003 0.00000 0.00013 0.00013 1.56382 A29 1.71992 0.00002 0.00000 0.00049 0.00049 1.72042 A30 2.04504 -0.00004 0.00000 -0.00130 -0.00129 2.04375 A31 1.28276 -0.00002 0.00000 -0.00017 -0.00017 1.28259 A32 2.10570 0.00001 0.00000 -0.00005 -0.00005 2.10565 A33 2.11017 0.00000 0.00000 -0.00008 -0.00008 2.11009 A34 1.99275 0.00000 0.00000 0.00054 0.00054 1.99329 D1 -2.74093 -0.00005 0.00000 0.00117 0.00117 -2.73976 D2 0.58325 -0.00005 0.00000 0.00095 0.00095 0.58420 D3 -0.01398 0.00003 0.00000 0.00110 0.00110 -0.01288 D4 -2.97298 0.00003 0.00000 0.00087 0.00087 -2.97211 D5 1.91753 0.00003 0.00000 0.00068 0.00068 1.91821 D6 -1.04147 0.00002 0.00000 0.00045 0.00045 -1.04101 D7 3.09032 0.00001 0.00000 -0.00106 -0.00106 3.08926 D8 0.94536 0.00001 0.00000 -0.00052 -0.00052 0.94484 D9 -1.04738 0.00000 0.00000 -0.00107 -0.00107 -1.04845 D10 0.91104 0.00002 0.00000 -0.00094 -0.00094 0.91010 D11 -1.23392 0.00001 0.00000 -0.00040 -0.00040 -1.23432 D12 3.05653 0.00001 0.00000 -0.00095 -0.00095 3.05558 D13 2.96320 -0.00001 0.00000 -0.00077 -0.00077 2.96243 D14 0.00043 -0.00001 0.00000 -0.00073 -0.00073 -0.00030 D15 0.00094 -0.00001 0.00000 -0.00096 -0.00096 -0.00002 D16 -2.96183 -0.00001 0.00000 -0.00092 -0.00092 -2.96275 D17 -0.58155 0.00003 0.00000 -0.00158 -0.00158 -0.58313 D18 2.97136 -0.00001 0.00000 -0.00023 -0.00023 2.97114 D19 1.03816 0.00001 0.00000 0.00191 0.00191 1.04007 D20 2.74212 0.00002 0.00000 -0.00157 -0.00157 2.74054 D21 0.01184 -0.00002 0.00000 -0.00022 -0.00022 0.01162 D22 -1.92136 0.00000 0.00000 0.00192 0.00192 -1.91944 D23 2.13911 -0.00002 0.00000 0.00194 0.00194 2.14105 D24 -1.38520 0.00002 0.00000 0.00066 0.00066 -1.38453 D25 -3.05002 -0.00001 0.00000 -0.00265 -0.00265 -3.05267 D26 1.23964 -0.00001 0.00000 -0.00273 -0.00273 1.23691 D27 -0.90468 -0.00002 0.00000 -0.00268 -0.00268 -0.90735 D28 1.05321 -0.00001 0.00000 -0.00195 -0.00195 1.05126 D29 -0.94031 0.00000 0.00000 -0.00203 -0.00203 -0.94235 D30 -3.08463 -0.00001 0.00000 -0.00198 -0.00198 -3.08661 D31 2.15674 -0.00001 0.00000 -0.00242 -0.00241 2.15432 D32 -0.00349 0.00001 0.00000 0.00194 0.00194 -0.00155 D33 -0.45998 0.00002 0.00000 0.00182 0.00182 -0.45816 D34 1.78697 -0.00001 0.00000 0.00048 0.00048 1.78745 D35 -1.78340 0.00003 0.00000 0.00174 0.00174 -1.78167 D36 0.45467 -0.00001 0.00000 0.00100 0.00100 0.45567 D37 -0.00182 0.00000 0.00000 0.00088 0.00088 -0.00094 D38 2.24513 -0.00003 0.00000 -0.00045 -0.00046 2.24468 D39 -1.32524 0.00001 0.00000 0.00080 0.00080 -1.32445 D40 1.77575 -0.00002 0.00000 0.00205 0.00205 1.77780 D41 1.31926 0.00000 0.00000 0.00193 0.00193 1.32119 D42 -2.71698 -0.00003 0.00000 0.00059 0.00059 -2.71639 D43 -0.00417 0.00001 0.00000 0.00185 0.00185 -0.00232 D44 -1.79055 0.00001 0.00000 0.00125 0.00125 -1.78931 D45 -2.24705 0.00002 0.00000 0.00113 0.00113 -2.24592 D46 -0.00010 -0.00001 0.00000 -0.00021 -0.00021 -0.00031 D47 2.71271 0.00003 0.00000 0.00104 0.00104 2.71376 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003930 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-3.235877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350586 -1.418872 0.507293 2 1 0 -0.053805 -1.039717 1.480264 3 1 0 -0.208592 -2.486181 0.401158 4 6 0 -1.241726 -0.737932 -0.296521 5 1 0 -1.807166 -1.270867 -1.060459 6 6 0 -1.278114 0.672761 -0.298164 7 1 0 -1.870248 1.173998 -1.063363 8 6 0 -0.423713 1.400722 0.504130 9 1 0 -0.107097 1.039703 1.477673 10 1 0 -0.336248 2.473532 0.394948 11 6 0 1.438318 0.727202 -0.240478 12 1 0 1.942869 1.296389 0.530137 13 1 0 1.269799 1.275333 -1.159542 14 6 0 1.472977 -0.654141 -0.240082 15 1 0 1.331849 -1.210326 -1.158998 16 1 0 2.007274 -1.196750 0.529736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085592 0.000000 3 H 1.081932 1.811266 0.000000 4 C 1.379827 2.158517 2.147206 0.000000 5 H 2.145082 3.095639 2.483697 1.089653 0.000000 6 C 2.425695 2.755779 3.407616 1.411164 2.153760 7 H 3.391063 3.830149 4.278181 2.153733 2.445680 8 C 2.820543 2.654320 3.894213 2.425701 3.391057 9 H 2.654338 2.080105 3.687959 2.755927 3.830285 10 H 3.894051 3.687900 4.961359 3.407568 4.278122 11 C 2.892226 2.882601 3.667403 3.054897 3.898437 12 H 3.554307 3.216650 4.353534 3.868265 4.814931 13 H 3.558472 3.752328 4.332483 3.332537 3.995080 14 C 2.113945 2.332236 2.568119 2.716582 3.436962 15 H 2.377100 2.985775 2.536701 2.755052 3.141145 16 H 2.368406 2.275128 2.566949 3.383668 4.133300 6 7 8 9 10 6 C 0.000000 7 H 1.089675 0.000000 8 C 1.379711 2.144971 0.000000 9 H 2.158592 3.095739 1.085526 0.000000 10 H 2.147158 2.483669 1.081893 1.811262 0.000000 11 C 2.717589 3.438513 2.115473 2.331953 2.569536 12 H 3.383744 4.134500 2.369023 2.272899 2.568719 13 H 2.756252 3.143154 2.377291 2.984337 2.536042 14 C 3.054921 3.898338 2.893743 2.883821 3.668637 15 H 3.331510 3.993441 3.558871 3.753029 4.332217 16 H 3.869659 4.815972 3.557697 3.220384 4.356746 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.083293 1.818924 0.000000 14 C 1.381778 2.149094 2.146988 0.000000 15 H 2.146865 3.083852 2.486433 1.083358 0.000000 16 H 2.149077 2.493971 3.083621 1.082828 1.818847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.373612 1.411262 0.510010 2 1 0 0.059281 1.039444 1.480297 3 1 0 0.255867 2.481315 0.401851 4 6 0 1.257472 0.710470 -0.284727 5 1 0 1.841707 1.230371 -1.043486 6 6 0 1.263222 -0.700682 -0.285151 7 1 0 1.851692 -1.215289 -1.044279 8 6 0 0.385501 -1.409256 0.509286 9 1 0 0.067413 -1.040645 1.479498 10 1 0 0.275812 -2.480003 0.399921 11 6 0 -1.454182 -0.696075 -0.253715 12 1 0 -1.978397 -1.253535 0.512333 13 1 0 -1.288741 -1.248492 -1.170769 14 6 0 -1.458829 0.685696 -0.254502 15 1 0 -1.296784 1.237927 -1.172351 16 1 0 -1.988623 1.240413 0.509778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992854 3.8661205 2.4555376 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0476686991 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000093 0.000029 0.002514 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860385971 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0054 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 -0.000096568 0.000014928 -0.000005720 2 1 -0.000014417 -0.000009977 0.000005167 3 1 -0.000002568 0.000002826 -0.000007627 4 6 0.000053852 -0.000015275 0.000035864 5 1 -0.000002353 -0.000003252 0.000005396 6 6 0.000023573 0.000009558 0.000020266 7 1 -0.000001082 0.000002090 0.000003361 8 6 -0.000029108 -0.000025193 -0.000022770 9 1 -0.000049054 0.000007086 0.000031189 10 1 -0.000016383 0.000005083 0.000004788 11 6 0.000004622 -0.000085827 -0.000004905 12 1 0.000055634 0.000000659 -0.000032659 13 1 0.000009401 -0.000002488 -0.000001178 14 6 0.000038680 0.000091047 -0.000022985 15 1 0.000022850 0.000004446 0.000000491 16 1 0.000002921 0.000004288 -0.000008676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096568 RMS 0.000030243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076386 RMS 0.000014277 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07578 0.00125 0.00846 0.00884 0.00988 Eigenvalues --- 0.01324 0.01408 0.01581 0.01663 0.01878 Eigenvalues --- 0.02116 0.02413 0.02659 0.02902 0.03300 Eigenvalues --- 0.03492 0.04141 0.04287 0.04720 0.05458 Eigenvalues --- 0.05859 0.06243 0.06609 0.08063 0.09200 Eigenvalues --- 0.10747 0.10966 0.12160 0.21747 0.22611 Eigenvalues --- 0.25005 0.26072 0.26442 0.27068 0.27227 Eigenvalues --- 0.27308 0.27687 0.27901 0.39901 0.60028 Eigenvalues --- 0.61448 0.68032 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54545 0.49317 -0.22625 -0.20710 0.19657 D20 A17 D42 D47 R7 1 0.17860 0.17818 -0.16529 0.15787 0.13668 RFO step: Lambda0=3.734193147D-08 Lambda=-3.74991350D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109190 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05147 -0.00001 0.00000 -0.00007 -0.00007 2.05141 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 2.60750 -0.00007 0.00000 -0.00004 -0.00004 2.60746 R4 3.99478 0.00005 0.00000 0.00128 0.00128 3.99605 R5 4.40729 0.00002 0.00000 0.00085 0.00085 4.40813 R6 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R7 2.66671 -0.00001 0.00000 -0.00017 -0.00017 2.66655 R8 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R9 2.60728 -0.00004 0.00000 0.00011 0.00011 2.60738 R10 2.05135 0.00000 0.00000 0.00003 0.00003 2.05138 R11 2.04448 0.00000 0.00000 0.00004 0.00004 2.04452 R12 3.99767 0.00003 0.00000 -0.00107 -0.00107 3.99660 R13 4.40675 0.00002 0.00000 0.00082 0.00081 4.40757 R14 4.29516 0.00003 0.00000 0.00354 0.00354 4.29869 R15 2.04614 0.00000 0.00000 0.00002 0.00002 2.04617 R16 2.04713 0.00000 0.00000 0.00006 0.00006 2.04718 R17 2.61118 -0.00008 0.00000 0.00000 0.00000 2.61118 R18 2.04725 -0.00001 0.00000 -0.00005 -0.00005 2.04720 R19 2.04625 -0.00001 0.00000 -0.00006 -0.00006 2.04619 A1 1.97859 0.00000 0.00000 0.00006 0.00006 1.97864 A2 2.12505 0.00001 0.00000 0.00012 0.00012 2.12517 A3 2.11115 0.00000 0.00000 -0.00005 -0.00005 2.11110 A4 1.78132 0.00000 0.00000 -0.00002 -0.00002 1.78130 A5 1.74430 0.00000 0.00000 -0.00014 -0.00014 1.74416 A6 2.09692 -0.00001 0.00000 -0.00010 -0.00010 2.09682 A7 2.10675 0.00001 0.00000 0.00013 0.00013 2.10689 A8 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06544 A9 2.06538 0.00000 0.00000 0.00010 0.00010 2.06547 A10 2.10691 0.00000 0.00000 -0.00008 -0.00008 2.10683 A11 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09686 A12 2.12546 0.00000 0.00000 -0.00017 -0.00017 2.12529 A13 2.11130 0.00000 0.00000 -0.00010 -0.00010 2.11120 A14 1.74408 0.00000 0.00000 -0.00015 -0.00015 1.74393 A15 1.97873 0.00000 0.00000 -0.00013 -0.00013 1.97860 A16 1.78137 0.00001 0.00000 0.00029 0.00029 1.78167 A17 1.42187 0.00000 0.00000 -0.00165 -0.00165 1.42022 A18 1.56308 0.00001 0.00000 0.00048 0.00048 1.56356 A19 1.57140 0.00001 0.00000 0.00072 0.00073 1.57212 A20 1.91798 0.00000 0.00000 -0.00010 -0.00010 1.91788 A21 2.04226 0.00000 0.00000 0.00090 0.00090 2.04316 A22 1.72175 0.00000 0.00000 -0.00095 -0.00095 1.72080 A23 1.99360 0.00000 0.00000 -0.00024 -0.00024 1.99336 A24 2.11019 0.00000 0.00000 0.00003 0.00003 2.11022 A25 2.10595 -0.00001 0.00000 -0.00024 -0.00024 2.10571 A26 1.91782 0.00000 0.00000 0.00008 0.00008 1.91791 A27 1.57258 0.00001 0.00000 -0.00078 -0.00078 1.57180 A28 1.56382 0.00000 0.00000 0.00037 0.00037 1.56419 A29 1.72042 0.00000 0.00000 0.00100 0.00100 1.72141 A30 2.04375 0.00000 0.00000 -0.00111 -0.00111 2.04264 A31 1.28259 0.00000 0.00000 -0.00033 -0.00033 1.28225 A32 2.10565 0.00000 0.00000 0.00007 0.00007 2.10572 A33 2.11009 0.00000 0.00000 0.00000 0.00000 2.11009 A34 1.99329 0.00000 0.00000 0.00006 0.00006 1.99335 D1 -2.73976 0.00000 0.00000 0.00009 0.00009 -2.73966 D2 0.58420 -0.00001 0.00000 -0.00008 -0.00008 0.58412 D3 -0.01288 0.00000 0.00000 0.00047 0.00047 -0.01241 D4 -2.97211 0.00000 0.00000 0.00030 0.00030 -2.97181 D5 1.91821 0.00001 0.00000 0.00032 0.00032 1.91854 D6 -1.04101 0.00000 0.00000 0.00015 0.00015 -1.04086 D7 3.08926 -0.00001 0.00000 -0.00212 -0.00212 3.08714 D8 0.94484 0.00000 0.00000 -0.00188 -0.00188 0.94297 D9 -1.04845 0.00000 0.00000 -0.00194 -0.00194 -1.05039 D10 0.91010 0.00000 0.00000 -0.00200 -0.00200 0.90809 D11 -1.23432 0.00000 0.00000 -0.00176 -0.00176 -1.23608 D12 3.05558 0.00000 0.00000 -0.00182 -0.00182 3.05376 D13 2.96243 0.00000 0.00000 0.00064 0.00064 2.96307 D14 -0.00030 0.00000 0.00000 0.00071 0.00071 0.00041 D15 -0.00002 0.00000 0.00000 0.00048 0.00048 0.00046 D16 -2.96275 0.00000 0.00000 0.00055 0.00055 -2.96220 D17 -0.58313 0.00000 0.00000 -0.00061 -0.00061 -0.58374 D18 2.97114 0.00001 0.00000 0.00059 0.00059 2.97173 D19 1.04007 0.00000 0.00000 0.00038 0.00038 1.04045 D20 2.74054 0.00000 0.00000 -0.00056 -0.00056 2.73999 D21 0.01162 0.00001 0.00000 0.00065 0.00065 0.01227 D22 -1.91944 0.00000 0.00000 0.00043 0.00043 -1.91900 D23 2.14105 0.00000 0.00000 0.00090 0.00090 2.14195 D24 -1.38453 -0.00001 0.00000 -0.00021 -0.00021 -1.38475 D25 -3.05267 0.00000 0.00000 -0.00234 -0.00234 -3.05501 D26 1.23691 0.00000 0.00000 -0.00209 -0.00209 1.23482 D27 -0.90735 0.00000 0.00000 -0.00212 -0.00212 -0.90948 D28 1.05126 0.00000 0.00000 -0.00228 -0.00228 1.04898 D29 -0.94235 0.00000 0.00000 -0.00203 -0.00203 -0.94438 D30 -3.08661 0.00001 0.00000 -0.00206 -0.00206 -3.08867 D31 2.15432 0.00000 0.00000 -0.00205 -0.00205 2.15227 D32 -0.00155 0.00000 0.00000 0.00239 0.00239 0.00084 D33 -0.45816 0.00000 0.00000 0.00205 0.00205 -0.45611 D34 1.78745 0.00001 0.00000 0.00149 0.00149 1.78894 D35 -1.78167 0.00000 0.00000 0.00186 0.00186 -1.77981 D36 0.45567 0.00000 0.00000 0.00187 0.00187 0.45755 D37 -0.00094 0.00000 0.00000 0.00153 0.00153 0.00059 D38 2.24468 0.00001 0.00000 0.00097 0.00097 2.24565 D39 -1.32445 0.00000 0.00000 0.00134 0.00134 -1.32311 D40 1.77780 0.00001 0.00000 0.00295 0.00295 1.78075 D41 1.32119 0.00001 0.00000 0.00261 0.00261 1.32379 D42 -2.71639 0.00002 0.00000 0.00205 0.00205 -2.71434 D43 -0.00232 0.00001 0.00000 0.00242 0.00242 0.00009 D44 -1.78931 0.00000 0.00000 0.00166 0.00166 -1.78764 D45 -2.24592 0.00000 0.00000 0.00132 0.00132 -2.24460 D46 -0.00031 0.00000 0.00000 0.00076 0.00076 0.00046 D47 2.71376 -0.00001 0.00000 0.00113 0.00113 2.71489 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004496 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-1.688283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351140 -1.419250 0.507018 2 1 0 -0.054636 -1.040759 1.480293 3 1 0 -0.209161 -2.486482 0.400158 4 6 0 -1.241722 -0.737698 -0.296862 5 1 0 -1.806979 -1.270232 -1.061239 6 6 0 -1.277938 0.672913 -0.297900 7 1 0 -1.870094 1.174638 -1.062757 8 6 0 -0.423200 1.400367 0.504590 9 1 0 -0.106980 1.038924 1.478125 10 1 0 -0.336042 2.473302 0.396183 11 6 0 1.437901 0.727445 -0.241276 12 1 0 1.943463 1.297898 0.527758 13 1 0 1.268602 1.274184 -1.161060 14 6 0 1.473380 -0.653874 -0.239271 15 1 0 1.332859 -1.211256 -1.157526 16 1 0 2.007474 -1.195269 0.531496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081924 1.811265 0.000000 4 C 1.379809 2.158541 2.147152 0.000000 5 H 2.145018 3.095601 2.483538 1.089669 0.000000 6 C 2.425695 2.755923 3.407542 1.411077 2.153691 7 H 3.391116 3.830270 4.278155 2.153712 2.445685 8 C 2.820539 2.654606 3.894138 2.425619 3.390983 9 H 2.654296 2.080343 3.687945 2.755831 3.830218 10 H 3.894159 3.688239 4.961408 3.407505 4.278058 11 C 2.892907 2.884096 3.667912 3.054523 3.897730 12 H 3.556477 3.220099 4.355640 3.868986 4.815186 13 H 3.558179 3.753220 4.331720 3.331101 3.992896 14 C 2.114621 2.332684 2.568710 2.717006 3.437482 15 H 2.376935 2.985347 2.535825 2.755624 3.141867 16 H 2.369352 2.275167 2.568648 3.384202 4.134304 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379767 2.145002 0.000000 9 H 2.158558 3.095653 1.085544 0.000000 10 H 2.147165 2.483616 1.081914 1.811217 0.000000 11 C 2.716977 3.437680 2.114908 2.332384 2.569288 12 H 3.383747 4.133782 2.368993 2.274771 2.568079 13 H 2.755257 3.141813 2.377500 2.985443 2.537276 14 C 3.055087 3.898770 2.893139 2.883150 3.668384 15 H 3.332463 3.995044 3.559066 3.752746 4.333037 16 H 3.869359 4.815977 3.556153 3.218485 4.355317 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083323 1.818820 0.000000 14 C 1.381776 2.149122 2.146867 0.000000 15 H 2.146884 3.083646 2.486273 1.083334 0.000000 16 H 2.149050 2.493991 3.083646 1.082796 1.818833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.377293 1.410861 0.509612 2 1 0 0.062484 1.040454 1.480245 3 1 0 0.261899 2.481083 0.400660 4 6 0 1.259014 0.707488 -0.285186 5 1 0 1.844160 1.225663 -1.044447 6 6 0 1.261510 -0.703587 -0.284910 7 1 0 1.848828 -1.220017 -1.043684 8 6 0 0.381952 -1.409674 0.509809 9 1 0 0.065120 -1.039888 1.480005 10 1 0 0.270219 -2.480318 0.401301 11 6 0 -1.455276 -0.693153 -0.254408 12 1 0 -1.981698 -1.250659 0.510111 13 1 0 -1.290261 -1.244623 -1.172144 14 6 0 -1.457744 0.688620 -0.253691 15 1 0 -1.295119 1.241645 -1.170931 16 1 0 -1.986128 1.243328 0.511526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991744 3.8660981 2.4555912 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469250432 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000067 -0.000026 0.001102 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860223657 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0054 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 -0.000048047 0.000018580 -0.000020713 2 1 -0.000003252 -0.000000615 0.000001894 3 1 0.000001443 0.000002450 -0.000000228 4 6 0.000031410 -0.000067262 0.000028535 5 1 -0.000004246 -0.000002270 0.000004005 6 6 0.000023621 0.000051378 0.000016027 7 1 0.000001382 0.000001188 -0.000000862 8 6 -0.000029202 -0.000015120 -0.000007282 9 1 -0.000020323 0.000003269 0.000017098 10 1 0.000003341 -0.000002722 -0.000008407 11 6 0.000008807 -0.000041774 -0.000007115 12 1 0.000015215 -0.000002421 -0.000006266 13 1 0.000007403 0.000004617 0.000000790 14 6 -0.000000852 0.000052809 -0.000012324 15 1 0.000011300 0.000000464 -0.000000403 16 1 0.000001998 -0.000002572 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067262 RMS 0.000020513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052984 RMS 0.000009054 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07737 0.00185 0.00840 0.00894 0.00976 Eigenvalues --- 0.01328 0.01412 0.01596 0.01659 0.01861 Eigenvalues --- 0.02118 0.02429 0.02657 0.02929 0.03325 Eigenvalues --- 0.03517 0.04154 0.04289 0.04742 0.05457 Eigenvalues --- 0.05858 0.06271 0.06604 0.08056 0.09171 Eigenvalues --- 0.10753 0.10966 0.12159 0.21746 0.22611 Eigenvalues --- 0.25004 0.26072 0.26443 0.27068 0.27227 Eigenvalues --- 0.27308 0.27687 0.27902 0.40029 0.60022 Eigenvalues --- 0.61449 0.68042 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.55334 0.48816 -0.22579 -0.20588 0.19398 A17 D20 D47 D42 R7 1 0.17614 0.17562 0.16114 -0.15842 0.13625 RFO step: Lambda0=1.052645672D-08 Lambda=-5.91206357D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021044 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R3 2.60746 -0.00005 0.00000 -0.00005 -0.00005 2.60741 R4 3.99605 0.00002 0.00000 0.00022 0.00022 3.99628 R5 4.40813 0.00000 0.00000 0.00007 0.00007 4.40820 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66655 0.00004 0.00000 0.00006 0.00006 2.66661 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R9 2.60738 -0.00003 0.00000 0.00001 0.00001 2.60739 R10 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R11 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R12 3.99660 0.00001 0.00000 -0.00035 -0.00035 3.99625 R13 4.40757 0.00001 0.00000 0.00041 0.00041 4.40798 R14 4.29869 0.00001 0.00000 0.00062 0.00062 4.29931 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04618 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R17 2.61118 -0.00004 0.00000 -0.00001 -0.00001 2.61116 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A2 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A3 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A4 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A5 1.74416 0.00000 0.00000 -0.00006 -0.00006 1.74410 A6 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A7 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10683 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06546 A9 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06546 A10 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A11 2.09686 0.00000 0.00000 0.00001 0.00001 2.09686 A12 2.12529 0.00000 0.00000 -0.00004 -0.00004 2.12524 A13 2.11120 0.00000 0.00000 -0.00002 -0.00002 2.11118 A14 1.74393 0.00000 0.00000 0.00005 0.00005 1.74398 A15 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78167 0.00000 0.00000 -0.00031 -0.00031 1.78136 A17 1.42022 0.00000 0.00000 -0.00025 -0.00025 1.41997 A18 1.56356 0.00000 0.00000 0.00020 0.00020 1.56376 A19 1.57212 0.00000 0.00000 0.00002 0.00002 1.57215 A20 1.91788 0.00000 0.00000 -0.00003 -0.00003 1.91786 A21 2.04316 0.00000 0.00000 -0.00004 -0.00004 2.04312 A22 1.72080 0.00000 0.00000 0.00009 0.00009 1.72088 A23 1.99336 0.00000 0.00000 -0.00004 -0.00004 1.99332 A24 2.11022 0.00000 0.00000 -0.00006 -0.00006 2.11017 A25 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A26 1.91791 0.00000 0.00000 0.00002 0.00002 1.91793 A27 1.57180 0.00000 0.00000 0.00015 0.00015 1.57194 A28 1.56419 0.00000 0.00000 -0.00022 -0.00022 1.56398 A29 1.72141 0.00000 0.00000 -0.00010 -0.00010 1.72132 A30 2.04264 0.00000 0.00000 0.00016 0.00016 2.04280 A31 1.28225 0.00000 0.00000 -0.00010 -0.00010 1.28215 A32 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A33 2.11009 0.00000 0.00000 0.00003 0.00003 2.11012 A34 1.99335 0.00000 0.00000 -0.00004 -0.00004 1.99331 D1 -2.73966 0.00000 0.00000 0.00011 0.00011 -2.73955 D2 0.58412 0.00000 0.00000 0.00009 0.00009 0.58421 D3 -0.01241 0.00000 0.00000 0.00019 0.00019 -0.01222 D4 -2.97181 0.00000 0.00000 0.00016 0.00016 -2.97164 D5 1.91854 0.00000 0.00000 0.00023 0.00023 1.91877 D6 -1.04086 0.00001 0.00000 0.00021 0.00021 -1.04066 D7 3.08714 0.00000 0.00000 0.00030 0.00030 3.08744 D8 0.94297 0.00000 0.00000 0.00021 0.00021 0.94318 D9 -1.05039 0.00000 0.00000 0.00025 0.00025 -1.05013 D10 0.90809 0.00001 0.00000 0.00027 0.00027 0.90836 D11 -1.23608 0.00000 0.00000 0.00018 0.00018 -1.23590 D12 3.05376 0.00000 0.00000 0.00022 0.00022 3.05397 D13 2.96307 0.00000 0.00000 -0.00033 -0.00033 2.96275 D14 0.00041 0.00000 0.00000 -0.00029 -0.00029 0.00012 D15 0.00046 0.00000 0.00000 -0.00035 -0.00035 0.00011 D16 -2.96220 0.00000 0.00000 -0.00032 -0.00032 -2.96252 D17 -0.58374 0.00000 0.00000 -0.00023 -0.00023 -0.58398 D18 2.97173 0.00000 0.00000 -0.00011 -0.00011 2.97162 D19 1.04045 0.00000 0.00000 0.00025 0.00025 1.04070 D20 2.73999 0.00000 0.00000 -0.00020 -0.00020 2.73979 D21 0.01227 0.00000 0.00000 -0.00007 -0.00007 0.01220 D22 -1.91900 0.00000 0.00000 0.00028 0.00028 -1.91872 D23 2.14195 0.00000 0.00000 0.00019 0.00019 2.14214 D24 -1.38475 0.00000 0.00000 0.00007 0.00007 -1.38468 D25 -3.05501 0.00000 0.00000 0.00019 0.00019 -3.05482 D26 1.23482 0.00000 0.00000 0.00023 0.00023 1.23505 D27 -0.90948 0.00000 0.00000 0.00020 0.00020 -0.90927 D28 1.04898 0.00000 0.00000 0.00030 0.00030 1.04928 D29 -0.94438 0.00001 0.00000 0.00034 0.00034 -0.94403 D30 -3.08867 0.00000 0.00000 0.00032 0.00032 -3.08835 D31 2.15227 0.00000 0.00000 0.00030 0.00030 2.15256 D32 0.00084 0.00000 0.00000 -0.00031 -0.00031 0.00054 D33 -0.45611 0.00000 0.00000 -0.00024 -0.00024 -0.45635 D34 1.78894 0.00000 0.00000 -0.00010 -0.00010 1.78885 D35 -1.77981 0.00000 0.00000 -0.00006 -0.00006 -1.77987 D36 0.45755 0.00000 0.00000 -0.00029 -0.00029 0.45726 D37 0.00059 0.00000 0.00000 -0.00022 -0.00022 0.00037 D38 2.24565 0.00000 0.00000 -0.00008 -0.00008 2.24557 D39 -1.32311 0.00000 0.00000 -0.00004 -0.00004 -1.32315 D40 1.78075 0.00000 0.00000 -0.00010 -0.00010 1.78065 D41 1.32379 0.00000 0.00000 -0.00003 -0.00003 1.32376 D42 -2.71434 0.00001 0.00000 0.00011 0.00011 -2.71423 D43 0.00009 0.00000 0.00000 0.00015 0.00015 0.00024 D44 -1.78764 0.00000 0.00000 -0.00033 -0.00033 -1.78797 D45 -2.24460 0.00000 0.00000 -0.00026 -0.00026 -2.24486 D46 0.00046 0.00000 0.00000 -0.00012 -0.00012 0.00034 D47 2.71489 0.00000 0.00000 -0.00008 -0.00008 2.71481 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.429714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1149 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2748 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.368 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7635 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9571 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0607 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9332 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.139 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7157 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3412 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.343 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7699 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9628 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9195 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3652 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.082 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3725 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5855 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.076 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8865 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0643 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5944 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.211 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.907 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6482 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.888 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0573 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6216 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6298 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0348 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4677 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8992 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9711 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4677 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7108 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2719 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9241 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6371 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8799 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.028 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1827 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.03 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.822 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.9674 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7715 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0234 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0266 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7216 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.446 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2674 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6135 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9897 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.703 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9509 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7248 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.3403 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0392 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7498 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.1091 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1022 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.1089 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9677 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3159 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0484 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1331 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.499 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9754 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.2154 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0339 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.666 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8084 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0292 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8478 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5202 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0054 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4245 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.606 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0261 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351140 -1.419250 0.507018 2 1 0 -0.054636 -1.040759 1.480293 3 1 0 -0.209161 -2.486482 0.400158 4 6 0 -1.241722 -0.737698 -0.296862 5 1 0 -1.806979 -1.270232 -1.061239 6 6 0 -1.277938 0.672913 -0.297900 7 1 0 -1.870094 1.174638 -1.062757 8 6 0 -0.423200 1.400367 0.504590 9 1 0 -0.106980 1.038924 1.478125 10 1 0 -0.336042 2.473302 0.396183 11 6 0 1.437901 0.727445 -0.241276 12 1 0 1.943463 1.297898 0.527758 13 1 0 1.268602 1.274184 -1.161060 14 6 0 1.473380 -0.653874 -0.239271 15 1 0 1.332859 -1.211256 -1.157526 16 1 0 2.007474 -1.195269 0.531496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081924 1.811265 0.000000 4 C 1.379809 2.158541 2.147152 0.000000 5 H 2.145018 3.095601 2.483538 1.089669 0.000000 6 C 2.425695 2.755923 3.407542 1.411077 2.153691 7 H 3.391116 3.830270 4.278155 2.153712 2.445685 8 C 2.820539 2.654606 3.894138 2.425619 3.390983 9 H 2.654296 2.080343 3.687945 2.755831 3.830218 10 H 3.894159 3.688239 4.961408 3.407505 4.278058 11 C 2.892907 2.884096 3.667912 3.054523 3.897730 12 H 3.556477 3.220099 4.355640 3.868986 4.815186 13 H 3.558179 3.753220 4.331720 3.331101 3.992896 14 C 2.114621 2.332684 2.568710 2.717006 3.437482 15 H 2.376935 2.985347 2.535825 2.755624 3.141867 16 H 2.369352 2.275167 2.568648 3.384202 4.134304 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379767 2.145002 0.000000 9 H 2.158558 3.095653 1.085544 0.000000 10 H 2.147165 2.483616 1.081914 1.811217 0.000000 11 C 2.716977 3.437680 2.114908 2.332384 2.569288 12 H 3.383747 4.133782 2.368993 2.274771 2.568079 13 H 2.755257 3.141813 2.377500 2.985443 2.537276 14 C 3.055087 3.898770 2.893139 2.883150 3.668384 15 H 3.332463 3.995044 3.559066 3.752746 4.333037 16 H 3.869359 4.815977 3.556153 3.218485 4.355317 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083323 1.818820 0.000000 14 C 1.381776 2.149122 2.146867 0.000000 15 H 2.146884 3.083646 2.486273 1.083334 0.000000 16 H 2.149050 2.493991 3.083646 1.082796 1.818833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.377293 1.410861 0.509612 2 1 0 0.062484 1.040454 1.480245 3 1 0 0.261899 2.481083 0.400660 4 6 0 1.259014 0.707488 -0.285186 5 1 0 1.844160 1.225663 -1.044447 6 6 0 1.261510 -0.703587 -0.284910 7 1 0 1.848828 -1.220017 -1.043684 8 6 0 0.381952 -1.409674 0.509809 9 1 0 0.065120 -1.039888 1.480005 10 1 0 0.270219 -2.480318 0.401301 11 6 0 -1.455276 -0.693153 -0.254408 12 1 0 -1.981698 -1.250659 0.510111 13 1 0 -1.290261 -1.244623 -1.172144 14 6 0 -1.457744 0.688620 -0.253691 15 1 0 -1.295119 1.241645 -1.170931 16 1 0 -1.986128 1.243328 0.511526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991744 3.8660981 2.4555912 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08912 0.47064 0.36865 -0.04140 2 1PX 0.04161 -0.11789 0.05604 -0.05861 -0.16482 3 1PY -0.09839 0.03963 0.01120 0.08484 0.02282 4 1PZ -0.05783 0.03545 -0.05757 0.12102 0.05070 5 2 H 1S 0.16153 -0.00767 0.17526 0.23628 0.03394 6 3 H 1S 0.12145 -0.01620 0.22683 0.21649 0.00733 7 4 C 1S 0.42076 -0.30395 0.28793 -0.26963 -0.18316 8 1PX -0.08905 -0.01601 -0.08344 -0.15022 -0.01576 9 1PY -0.06867 0.06950 0.20451 0.20369 -0.12121 10 1PZ 0.05901 -0.01160 0.06468 0.17734 -0.00872 11 5 H 1S 0.13872 -0.12359 0.13523 -0.18306 -0.11907 12 6 C 1S 0.42077 -0.30416 -0.28773 -0.26956 0.18328 13 1PX -0.08931 -0.01570 0.08278 -0.14956 0.01630 14 1PY 0.06837 -0.06941 0.20480 -0.20420 -0.12111 15 1PZ 0.05897 -0.01161 -0.06470 0.17740 0.00869 16 7 H 1S 0.13872 -0.12369 -0.13514 -0.18302 0.11918 17 8 C 1S 0.34936 -0.08946 -0.47053 0.36873 0.04128 18 1PX 0.04130 -0.11779 -0.05600 -0.05835 0.16477 19 1PY 0.09853 -0.04001 0.01104 -0.08502 0.02332 20 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05071 21 9 H 1S 0.16156 -0.00775 -0.17523 0.23630 -0.03407 22 10 H 1S 0.12144 -0.01637 -0.22678 0.21654 -0.00735 23 11 C 1S 0.27704 0.50612 -0.11954 -0.12815 -0.40897 24 1PX 0.04582 -0.04509 -0.03293 0.05751 0.03639 25 1PY 0.06293 0.14396 0.08506 -0.08303 0.27850 26 1PZ 0.01261 -0.00502 -0.01093 0.06219 0.00330 27 12 H 1S 0.11322 0.21065 -0.07944 -0.01909 -0.28971 28 13 H 1S 0.11893 0.19659 -0.08213 -0.05951 -0.27192 29 14 C 1S 0.27704 0.50621 0.11918 -0.12798 0.40902 30 1PX 0.04605 -0.04456 0.03272 0.05725 -0.03745 31 1PY -0.06278 -0.14405 0.08528 0.08329 0.27835 32 1PZ 0.01253 -0.00516 0.01094 0.06222 -0.00305 33 15 H 1S 0.11892 0.19666 0.08204 -0.05936 0.27196 34 16 H 1S 0.11321 0.21071 0.07924 -0.01901 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23983 -0.06008 -0.00915 -0.00427 0.02885 2 1PX 0.15002 -0.01494 -0.08321 -0.24102 -0.00971 3 1PY -0.11898 -0.34622 0.09862 0.04785 0.04852 4 1PZ -0.25300 0.15546 0.15890 0.30674 0.14799 5 2 H 1S -0.24391 0.14810 0.10470 0.23678 0.10549 6 3 H 1S -0.18744 -0.26312 0.05774 0.03528 0.03353 7 4 C 1S 0.28062 -0.00139 0.02503 -0.01991 -0.01973 8 1PX 0.07015 -0.12970 0.20770 0.18695 0.14000 9 1PY 0.16668 -0.29745 -0.03766 -0.28581 0.05545 10 1PZ -0.11747 0.23170 -0.13228 -0.16014 -0.07058 11 5 H 1S 0.25962 -0.24394 0.13826 0.04723 0.10202 12 6 C 1S -0.28056 -0.00134 0.02508 -0.01990 -0.01981 13 1PX -0.07077 -0.13077 0.20765 0.18594 0.14061 14 1PY 0.16658 0.29705 0.03831 0.28640 -0.05502 15 1PZ 0.11731 0.23152 -0.13241 -0.16016 -0.07100 16 7 H 1S -0.25959 -0.24387 0.13841 0.04720 0.10240 17 8 C 1S 0.23979 -0.06015 -0.00932 -0.00419 0.02872 18 1PX -0.14980 -0.01617 -0.08305 -0.24098 -0.00979 19 1PY -0.11937 0.34623 -0.09891 -0.04847 -0.04954 20 1PZ 0.25300 0.15525 0.15869 0.30673 0.14782 21 9 H 1S 0.24392 0.14804 0.10453 0.23688 0.10512 22 10 H 1S 0.18743 -0.26314 0.05774 0.03525 0.03427 23 11 C 1S -0.14385 -0.01040 -0.00303 -0.02077 0.02205 24 1PX 0.03160 0.00543 -0.20015 0.11028 0.11464 25 1PY 0.09377 0.09563 -0.04527 -0.19052 0.56161 26 1PZ 0.04988 0.13632 0.42611 -0.22206 -0.02971 27 12 H 1S -0.07762 0.02114 0.28216 -0.07454 -0.25526 28 13 H 1S -0.12485 -0.11913 -0.24207 0.19873 -0.16999 29 14 C 1S 0.14381 -0.01034 -0.00307 -0.02076 0.02207 30 1PX -0.03206 0.00574 -0.20024 0.10957 0.11668 31 1PY 0.09359 -0.09571 0.04408 0.19116 -0.56117 32 1PZ -0.04956 0.13632 0.42620 -0.22191 -0.03016 33 15 H 1S 0.12467 -0.11917 -0.24209 0.19875 -0.17011 34 16 H 1S 0.07771 0.02128 0.28215 -0.07458 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S -0.05072 -0.00697 -0.05269 0.00571 -0.01052 2 1PX -0.08842 0.31323 -0.11305 0.07345 -0.10606 3 1PY 0.48458 -0.04545 -0.01173 0.33004 -0.05740 4 1PZ -0.11760 0.22557 0.29522 -0.03714 0.23686 5 2 H 1S -0.18661 0.09070 0.20071 -0.15828 0.18472 6 3 H 1S 0.34740 -0.08458 -0.05405 0.26968 -0.06285 7 4 C 1S -0.06371 0.02294 0.06559 0.04699 0.02026 8 1PX 0.14279 0.28393 0.25167 0.04318 0.14710 9 1PY 0.00429 0.18514 0.02640 -0.38704 -0.00487 10 1PZ -0.20156 0.27656 -0.20621 0.19820 -0.13787 11 5 H 1S 0.12706 0.05386 0.27281 -0.22226 0.16215 12 6 C 1S 0.06363 0.02325 -0.06555 0.04691 -0.02034 13 1PX -0.14283 0.28547 -0.25062 0.04128 -0.14733 14 1PY 0.00382 -0.18411 0.02442 0.38728 -0.00589 15 1PZ 0.20106 0.27600 0.20710 0.19846 0.13737 16 7 H 1S -0.12684 0.05493 -0.27236 -0.22276 -0.16180 17 8 C 1S 0.05078 -0.00706 0.05268 0.00578 0.01050 18 1PX 0.08639 0.31247 0.11466 0.07486 0.10614 19 1PY 0.48484 0.04713 -0.01108 -0.32980 -0.05650 20 1PZ 0.11757 0.22714 -0.29401 -0.03759 -0.23673 21 9 H 1S 0.18677 0.09176 -0.20011 -0.15875 -0.18441 22 10 H 1S -0.34729 -0.08513 0.05350 0.26975 0.06233 23 11 C 1S 0.02233 0.01008 0.00114 0.00362 0.00035 24 1PX -0.00001 -0.30341 0.11858 -0.16860 -0.15849 25 1PY -0.00290 -0.03468 -0.00158 0.10830 -0.00146 26 1PZ 0.04566 -0.18894 -0.27034 -0.04897 0.37569 27 12 H 1S 0.03471 0.02550 -0.20545 -0.00866 0.28232 28 13 H 1S -0.02480 0.09120 0.20010 -0.03148 -0.27938 29 14 C 1S -0.02233 0.01004 -0.00107 0.00356 -0.00035 30 1PX 0.00050 -0.30308 -0.11978 -0.16805 0.15858 31 1PY -0.00412 0.03379 -0.00211 -0.10888 -0.00050 32 1PZ -0.04533 -0.19021 0.26951 -0.04947 -0.37569 33 15 H 1S 0.02421 0.09222 -0.19965 -0.03117 0.27935 34 16 H 1S -0.03521 0.02451 0.20555 -0.00899 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05707 -0.04508 -0.08126 -0.01830 0.04930 2 1PX -0.46735 0.03984 0.47961 -0.02959 -0.34788 3 1PY -0.16041 0.03992 0.14548 0.00655 -0.09883 4 1PZ -0.26477 -0.03982 0.28357 -0.02117 -0.17992 5 2 H 1S 0.00560 -0.09710 0.01212 -0.07273 -0.01732 6 3 H 1S -0.04120 0.00911 0.00710 -0.00188 0.02126 7 4 C 1S 0.00054 0.00639 -0.00428 0.01677 0.05365 8 1PX -0.20312 0.34387 -0.22928 0.34330 0.30379 9 1PY -0.03546 0.02284 -0.04779 0.00989 0.00351 10 1PZ -0.25110 0.29908 -0.20935 0.29214 0.29852 11 5 H 1S 0.05366 -0.00714 -0.03354 -0.01106 -0.00104 12 6 C 1S -0.00040 0.00635 -0.00423 -0.01676 -0.05367 13 1PX 0.21008 0.33953 -0.22855 -0.34382 -0.30362 14 1PY -0.03505 -0.02079 0.04687 0.00867 0.00232 15 1PZ 0.25717 0.29413 -0.20880 -0.29284 -0.29864 16 7 H 1S -0.05374 -0.00618 -0.03351 0.01089 0.00100 17 8 C 1S -0.05795 -0.04387 -0.08128 0.01812 -0.04918 18 1PX 0.46854 0.03067 0.47994 0.03089 0.34800 19 1PY -0.15949 -0.03663 -0.14375 0.00631 -0.09746 20 1PZ 0.26430 -0.04520 0.28393 0.02194 0.18005 21 9 H 1S -0.00760 -0.09700 0.01188 0.07275 0.01729 22 10 H 1S 0.04138 0.00835 0.00711 0.00183 -0.02125 23 11 C 1S 0.02634 0.07482 0.04542 -0.06999 0.05842 24 1PX -0.21308 0.47969 0.21483 -0.48707 0.34847 25 1PY -0.02409 -0.09896 -0.04188 0.06941 -0.05570 26 1PZ -0.10708 0.18696 0.09116 -0.19696 0.14648 27 12 H 1S 0.05230 0.00962 0.04852 0.04310 0.00079 28 13 H 1S 0.07586 0.02271 0.04266 0.03128 -0.00192 29 14 C 1S -0.02483 0.07536 0.04525 0.07016 -0.05848 30 1PX 0.22270 0.47500 0.21330 0.48736 -0.34844 31 1PY -0.02134 0.10095 0.04239 0.07109 -0.05684 32 1PZ 0.11082 0.18467 0.09051 0.19712 -0.14645 33 15 H 1S -0.07547 0.02429 0.04283 -0.03124 0.00193 34 16 H 1S -0.05201 0.01057 0.04857 -0.04296 -0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03958 -0.14406 0.02936 -0.01843 0.14560 2 1PX -0.13042 -0.22040 0.00114 -0.00922 0.11017 3 1PY 0.22575 0.08896 0.00170 0.04005 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0.20538 -0.02353 0.01629 24 1PX 0.00017 0.01144 0.06572 0.17270 0.00056 25 1PY 0.02358 -0.00175 0.62741 0.02632 -0.01611 26 1PZ 0.00049 -0.00455 0.02921 -0.39902 -0.04778 27 12 H 1S 0.00906 0.00542 0.16246 0.41360 0.02802 28 13 H 1S 0.00325 -0.00746 0.16924 -0.36444 -0.06344 29 14 C 1S -0.01087 0.00309 -0.20495 -0.02635 0.01620 30 1PX -0.00026 0.01140 -0.07048 0.17164 0.00046 31 1PY 0.02360 0.00198 0.62755 -0.01633 0.01636 32 1PZ -0.00048 -0.00453 -0.02283 -0.39956 -0.04775 33 15 H 1S -0.00330 -0.00750 -0.16408 -0.36695 -0.06345 34 16 H 1S -0.00907 0.00532 -0.16844 0.41122 0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21331 -0.16692 0.39966 -0.00817 0.18647 2 1PX 0.23190 0.01927 -0.04610 -0.01077 -0.05143 3 1PY -0.03812 0.11575 0.14284 -0.01527 0.36961 4 1PZ -0.34137 -0.15141 0.14477 -0.01113 -0.00789 5 2 H 1S 0.20147 0.31435 -0.32109 -0.00317 -0.02456 6 3 H 1S -0.14876 -0.00131 -0.38462 -0.00006 -0.43409 7 4 C 1S -0.35216 0.34010 -0.00600 -0.07381 0.15142 8 1PX 0.24855 0.13174 0.05836 -0.04259 -0.07813 9 1PY -0.03065 -0.05520 -0.03318 -0.00489 -0.28461 10 1PZ -0.17382 -0.15567 -0.08059 0.07046 0.10170 11 5 H 1S 0.04827 -0.39966 -0.05198 0.11437 0.11028 12 6 C 1S 0.35249 -0.34025 -0.00643 0.07379 -0.15148 13 1PX -0.24869 -0.13165 0.05820 0.04261 0.07915 14 1PY -0.03166 -0.05549 0.03310 -0.00472 -0.28435 15 1PZ 0.17398 0.15574 -0.08039 -0.07044 -0.10152 16 7 H 1S -0.04835 0.39987 -0.05162 -0.11432 -0.11020 17 8 C 1S -0.21353 0.16667 0.39959 0.00837 -0.18671 18 1PX -0.23218 -0.01967 -0.04574 0.01077 0.05025 19 1PY -0.03934 0.11583 -0.14265 -0.01536 0.36993 20 1PZ 0.34127 0.15106 0.14483 0.01121 0.00763 21 9 H 1S -0.20120 -0.31399 -0.32119 0.00302 0.02477 22 10 H 1S 0.14836 0.00152 -0.38436 -0.00019 0.43439 23 11 C 1S -0.00715 0.08908 0.09910 0.47079 -0.02687 24 1PX 0.01916 -0.03854 -0.02235 -0.13192 -0.00488 25 1PY -0.00762 0.02374 -0.06801 0.03074 -0.04030 26 1PZ 0.00287 0.01456 -0.01950 0.06228 0.02908 27 12 H 1S 0.00302 -0.07173 -0.07824 -0.40768 -0.02317 28 13 H 1S 0.00452 -0.03600 -0.10340 -0.25311 0.01889 29 14 C 1S 0.00712 -0.08908 0.09935 -0.47075 0.02688 30 1PX -0.01922 0.03847 -0.02260 0.13188 0.00499 31 1PY -0.00771 0.02389 0.06784 0.03133 -0.04024 32 1PZ -0.00262 -0.01451 -0.01965 -0.06234 -0.02907 33 15 H 1S -0.00425 0.03602 -0.10369 0.25300 -0.01884 34 16 H 1S -0.00322 0.07171 -0.07822 0.40772 0.02309 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00017 0.10186 0.31156 2 1PX 0.12634 -0.00509 -0.04620 -0.02329 3 1PY 0.14337 0.02429 -0.01161 -0.08962 4 1PZ -0.22869 -0.00993 0.05720 0.17358 5 2 H 1S 0.17190 0.01478 -0.12874 -0.38428 6 3 H 1S -0.19917 -0.02501 -0.06147 -0.10414 7 4 C 1S -0.29826 0.01274 0.01763 0.06276 8 1PX -0.06765 -0.00991 0.03870 0.19781 9 1PY -0.24350 -0.02360 0.01531 0.05237 10 1PZ 0.12832 0.01374 -0.02895 -0.26125 11 5 H 1S 0.39647 0.01051 -0.05170 -0.28370 12 6 C 1S -0.29811 -0.01252 0.01767 -0.06276 13 1PX -0.06852 0.01071 0.03840 -0.19814 14 1PY 0.24339 -0.02374 -0.01475 0.05178 15 1PZ 0.12808 -0.01425 -0.02842 0.26122 16 7 H 1S 0.39629 -0.01134 -0.05116 0.28375 17 8 C 1S 0.09241 0.00224 0.10156 -0.31177 18 1PX 0.12698 0.00418 -0.04630 0.02381 19 1PY -0.14311 0.02439 0.01107 -0.08966 20 1PZ -0.22864 0.01090 0.05681 -0.17363 21 9 H 1S 0.17205 -0.01717 -0.12816 0.38454 22 10 H 1S -0.19922 0.02361 -0.06171 0.10425 23 11 C 1S -0.04526 0.10431 -0.36010 0.06494 24 1PX 0.00371 0.16455 0.05020 0.01038 25 1PY 0.03332 0.00829 0.27299 -0.01631 26 1PZ 0.00756 -0.45074 0.05172 0.00106 27 12 H 1S 0.04095 0.27413 0.32891 -0.05610 28 13 H 1S 0.04585 -0.42294 0.37806 -0.05689 29 14 C 1S -0.04512 -0.11079 -0.35825 -0.06465 30 1PX 0.00386 -0.16351 0.05423 -0.01037 31 1PY -0.03327 0.00229 -0.27283 -0.01611 32 1PZ 0.00738 0.45156 0.04325 -0.00113 33 15 H 1S 0.04562 0.42962 0.37036 0.05658 34 16 H 1S 0.04093 -0.26808 0.33385 0.05581 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03123 0.98513 3 1PY 0.03044 0.00274 1.08812 4 1PZ 0.03544 -0.02430 -0.04797 1.07117 5 2 H 1S 0.55217 -0.24618 -0.30683 0.70779 0.85080 6 3 H 1S 0.55287 -0.07411 0.80660 -0.10571 -0.00635 7 4 C 1S 0.29852 0.33441 -0.25559 -0.27035 0.00167 8 1PX -0.36450 0.19546 0.34465 0.51688 0.02994 9 1PY 0.23825 0.30716 -0.06548 -0.17989 -0.00602 10 1PZ 0.25173 0.62780 -0.12669 0.07678 0.00068 11 5 H 1S -0.01270 -0.01420 0.00700 0.02011 0.07758 12 6 C 1S -0.00276 -0.00244 0.01310 -0.00891 -0.01652 13 1PX -0.00707 0.00223 0.01872 -0.01478 -0.03877 14 1PY -0.00750 -0.02568 0.01552 0.00067 -0.01716 15 1PZ -0.01581 -0.02076 0.00110 -0.01487 -0.03439 16 7 H 1S 0.03983 0.05912 -0.02660 -0.02004 0.00759 17 8 C 1S -0.03375 0.04133 0.02953 0.01849 0.00452 18 1PX 0.04142 -0.22929 -0.07265 -0.12794 -0.00088 19 1PY -0.02938 0.07176 0.02694 0.04430 0.01640 20 1PZ 0.01852 -0.12804 -0.04484 -0.11515 0.00241 21 9 H 1S 0.00453 -0.00083 -0.01641 0.00243 0.04884 22 10 H 1S 0.01343 -0.01321 -0.00998 -0.00218 0.00059 23 11 C 1S -0.00427 -0.00870 0.00406 -0.01253 -0.00850 24 1PX -0.03246 0.00860 0.00736 -0.01821 -0.05386 25 1PY 0.00087 0.02250 0.01023 0.01452 0.00725 26 1PZ -0.01398 0.00301 0.00281 -0.00981 -0.01926 27 12 H 1S 0.00897 -0.03439 -0.01424 -0.02080 0.00584 28 13 H 1S 0.00880 -0.03334 -0.01345 -0.01839 0.00253 29 14 C 1S 0.01373 -0.10893 -0.04844 -0.06667 0.00531 30 1PX 0.13450 -0.39942 -0.14970 -0.22179 0.02225 31 1PY 0.01964 -0.08640 -0.01771 -0.05023 -0.00131 32 1PZ 0.04803 -0.17365 -0.05821 -0.09419 0.01235 33 15 H 1S 0.00668 -0.01393 -0.00274 -0.01083 0.00104 34 16 H 1S -0.00044 -0.02488 -0.00044 -0.01252 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX 0.01605 0.05273 1.00950 9 1PY -0.00249 0.02908 0.02696 0.99318 10 1PZ -0.00265 -0.03462 -0.00517 -0.02304 1.05072 11 5 H 1S -0.01991 0.56720 0.42478 0.38071 -0.56424 12 6 C 1S 0.04892 0.28491 0.01743 -0.48754 0.03097 13 1PX 0.00295 0.01571 0.36972 -0.01173 0.24230 14 1PY 0.06705 0.48761 0.01543 -0.64803 0.01714 15 1PZ 0.00969 0.03079 0.24249 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14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00763 0.05284 1.00962 14 1PY -0.01996 -0.02890 -0.02690 0.99300 15 1PZ -0.01001 -0.03460 -0.00530 0.02304 1.05066 16 7 H 1S -0.01510 0.56720 0.42634 -0.37944 -0.56392 17 8 C 1S 0.03982 0.29854 -0.36370 -0.23945 0.25176 18 1PX 0.05909 0.33362 0.19729 -0.30604 0.62758 19 1PY 0.02677 0.25663 -0.34353 -0.06761 0.12881 20 1PZ -0.01998 -0.27032 0.51649 0.18162 0.07721 21 9 H 1S 0.00759 0.00167 0.02990 0.00612 0.00067 22 10 H 1S -0.01274 -0.01343 0.01603 0.00255 -0.00266 23 11 C 1S 0.00346 -0.00181 0.02101 -0.00424 0.02368 24 1PX 0.00329 -0.00221 -0.00767 -0.00050 -0.01318 25 1PY -0.00006 0.00067 -0.02389 0.00594 -0.02099 26 1PZ 0.00161 0.00572 0.00273 -0.00784 0.00325 27 12 H 1S 0.00247 0.00801 0.03164 -0.00788 0.03354 28 13 H 1S 0.00308 0.00072 0.02819 -0.00423 0.02075 29 14 C 1S 0.00421 -0.00624 0.03931 -0.00571 0.02948 30 1PX 0.02531 -0.01331 0.21606 -0.02276 0.17250 31 1PY 0.00146 -0.00014 0.02965 -0.00575 0.02489 32 1PZ 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-0.03896 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 0.14356 34 16 H 1S -0.01897 -0.02605 0.07693 0.55474 -0.38446 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00826 1.11574 33 15 H 1S 0.39713 -0.69492 0.85613 34 16 H 1S 0.39759 0.59545 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98513 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00950 9 1PY 0.00000 0.00000 0.00000 0.99318 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00962 14 1PY 0.00000 0.00000 0.00000 0.99300 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98525 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02273 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98513 3 1PY 1.08812 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00950 9 1PY 0.99318 10 1PZ 1.05072 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99300 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98525 19 1PY 1.08814 20 1PZ 1.07115 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02278 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02288 31 1PY 1.02273 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268401 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153961 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153836 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862500 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280366 0.000000 0.000000 15 H 0.000000 0.000000 0.856129 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268401 2 H 0.149200 3 H 0.134658 4 C -0.153961 5 H 0.137508 6 C -0.153836 7 H 0.137500 8 C -0.268515 9 H 0.149219 10 H 0.134668 11 C -0.280310 12 H 0.137457 13 H 0.143861 14 C -0.280366 15 H 0.143871 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015456 4 C -0.016453 6 C -0.016336 8 C 0.015371 11 C 0.001008 14 C 0.000954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0007 Z= 0.1478 Tot= 0.5516 N-N= 1.440469250432D+02 E-N=-2.461437658803D+02 KE=-2.102704807987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926212 -0.941256 4 O -0.805970 -0.818328 5 O -0.751847 -0.777569 6 O -0.656493 -0.680200 7 O -0.619266 -0.613091 8 O -0.588269 -0.586498 9 O -0.530482 -0.499584 10 O -0.512340 -0.489800 11 O -0.501747 -0.505150 12 O -0.462269 -0.453802 13 O -0.461054 -0.480599 14 O -0.440239 -0.447724 15 O -0.429253 -0.457700 16 O -0.327547 -0.360853 17 O -0.325337 -0.354730 18 V 0.017310 -0.260073 19 V 0.030668 -0.254559 20 V 0.098256 -0.218325 21 V 0.184947 -0.168037 22 V 0.193651 -0.188130 23 V 0.209691 -0.151712 24 V 0.210102 -0.237055 25 V 0.216289 -0.211610 26 V 0.218222 -0.178907 27 V 0.224917 -0.243692 28 V 0.229009 -0.244547 29 V 0.234950 -0.245868 30 V 0.238251 -0.189008 31 V 0.239725 -0.207085 32 V 0.244457 -0.201743 33 V 0.244613 -0.228604 34 V 0.249276 -0.209646 Total kinetic energy from orbitals=-2.102704807987D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C6H10|JFA14|03-Nov-2016|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.3511399379,-1.41924999 01,0.5070177074|H,-0.0546356767,-1.0407587545,1.480292528|H,-0.2091614 818,-2.4864816048,0.4001584364|C,-1.2417216196,-0.7376980485,-0.296862 2973|H,-1.8069785359,-1.270232148,-1.0612386041|C,-1.2779381613,0.6729 133271,-0.2979001536|H,-1.8700942705,1.1746376886,-1.0627568506|C,-0.4 231997315,1.4003674648,0.5045903582|H,-0.1069802856,1.0389244678,1.478 1251535|H,-0.3360421704,2.4733019422,0.396182759|C,1.4379009409,0.7274 452042,-0.2412758205|H,1.9434629259,1.2978979971,0.5277581632|H,1.2686 022839,1.2741844575,-1.1610598342|C,1.4733802701,-0.6538736122,-0.2392 712193|H,1.3328591495,-1.2112558754,-1.157525846|H,2.0074743009,-1.195 2685157,0.5314955199||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602| RMSD=3.593e-009|RMSF=2.051e-005|Dipole=0.2084471,0.0053291,0.0601602|P G=C01 [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 19:33:19 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3511399379,-1.4192499901,0.5070177074 H,0,-0.0546356767,-1.0407587545,1.480292528 H,0,-0.2091614818,-2.4864816048,0.4001584364 C,0,-1.2417216196,-0.7376980485,-0.2968622973 H,0,-1.8069785359,-1.270232148,-1.0612386041 C,0,-1.2779381613,0.6729133271,-0.2979001536 H,0,-1.8700942705,1.1746376886,-1.0627568506 C,0,-0.4231997315,1.4003674648,0.5045903582 H,0,-0.1069802856,1.0389244678,1.4781251535 H,0,-0.3360421704,2.4733019422,0.396182759 C,0,1.4379009409,0.7274452042,-0.2412758205 H,0,1.9434629259,1.2978979971,0.5277581632 H,0,1.2686022839,1.2741844575,-1.1610598342 C,0,1.4733802701,-0.6538736122,-0.2392712193 H,0,1.3328591495,-1.2112558754,-1.157525846 H,0,2.0074743009,-1.1952685157,0.5314955199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1149 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3324 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2748 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.368 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7635 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9571 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0607 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9332 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.139 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7157 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3412 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.343 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7124 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.141 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7699 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9628 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9195 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3652 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.082 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3725 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.5855 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.076 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8865 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0643 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.5944 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.211 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.907 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6482 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.888 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0573 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.6216 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6298 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0348 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4677 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6489 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.8992 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2105 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9711 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4677 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7108 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2719 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9241 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6371 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 176.8799 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.028 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -60.1827 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.03 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.822 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.9674 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.7715 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0234 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0266 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.7216 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -33.446 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.2674 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.6135 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 156.9897 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.703 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.9509 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 122.7248 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -79.3403 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -175.0392 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.7498 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.1091 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 60.1022 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.1089 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -176.9677 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 123.3159 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0484 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.1331 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 102.499 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -101.9754 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.2154 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.0339 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 128.666 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -75.8084 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 102.0292 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 75.8478 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5202 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0054 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.4245 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -128.606 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0261 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5517 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 -0.351140 -1.419250 0.507018 2 1 0 -0.054636 -1.040759 1.480293 3 1 0 -0.209161 -2.486482 0.400158 4 6 0 -1.241722 -0.737698 -0.296862 5 1 0 -1.806979 -1.270232 -1.061239 6 6 0 -1.277938 0.672913 -0.297900 7 1 0 -1.870094 1.174638 -1.062757 8 6 0 -0.423200 1.400367 0.504590 9 1 0 -0.106980 1.038924 1.478125 10 1 0 -0.336042 2.473302 0.396183 11 6 0 1.437901 0.727445 -0.241276 12 1 0 1.943463 1.297898 0.527758 13 1 0 1.268602 1.274184 -1.161060 14 6 0 1.473380 -0.653874 -0.239271 15 1 0 1.332859 -1.211256 -1.157526 16 1 0 2.007474 -1.195269 0.531496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081924 1.811265 0.000000 4 C 1.379809 2.158541 2.147152 0.000000 5 H 2.145018 3.095601 2.483538 1.089669 0.000000 6 C 2.425695 2.755923 3.407542 1.411077 2.153691 7 H 3.391116 3.830270 4.278155 2.153712 2.445685 8 C 2.820539 2.654606 3.894138 2.425619 3.390983 9 H 2.654296 2.080343 3.687945 2.755831 3.830218 10 H 3.894159 3.688239 4.961408 3.407505 4.278058 11 C 2.892907 2.884096 3.667912 3.054523 3.897730 12 H 3.556477 3.220099 4.355640 3.868986 4.815186 13 H 3.558179 3.753220 4.331720 3.331101 3.992896 14 C 2.114621 2.332684 2.568710 2.717006 3.437482 15 H 2.376935 2.985347 2.535825 2.755624 3.141867 16 H 2.369352 2.275167 2.568648 3.384202 4.134304 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379767 2.145002 0.000000 9 H 2.158558 3.095653 1.085544 0.000000 10 H 2.147165 2.483616 1.081914 1.811217 0.000000 11 C 2.716977 3.437680 2.114908 2.332384 2.569288 12 H 3.383747 4.133782 2.368993 2.274771 2.568079 13 H 2.755257 3.141813 2.377500 2.985443 2.537276 14 C 3.055087 3.898770 2.893139 2.883150 3.668384 15 H 3.332463 3.995044 3.559066 3.752746 4.333037 16 H 3.869359 4.815977 3.556153 3.218485 4.355317 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.083323 1.818820 0.000000 14 C 1.381776 2.149122 2.146867 0.000000 15 H 2.146884 3.083646 2.486273 1.083334 0.000000 16 H 2.149050 2.493991 3.083646 1.082796 1.818833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.377293 1.410861 0.509612 2 1 0 0.062484 1.040454 1.480245 3 1 0 0.261899 2.481083 0.400660 4 6 0 1.259014 0.707488 -0.285186 5 1 0 1.844160 1.225663 -1.044447 6 6 0 1.261510 -0.703587 -0.284910 7 1 0 1.848828 -1.220017 -1.043684 8 6 0 0.381952 -1.409674 0.509809 9 1 0 0.065120 -1.039888 1.480005 10 1 0 0.270219 -2.480318 0.401301 11 6 0 -1.455276 -0.693153 -0.254408 12 1 0 -1.981698 -1.250659 0.510111 13 1 0 -1.290261 -1.244623 -1.172144 14 6 0 -1.457744 0.688620 -0.253691 15 1 0 -1.295119 1.241645 -1.170931 16 1 0 -1.986128 1.243328 0.511526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991744 3.8660981 2.4555912 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.712979590025 2.666141413108 0.963027680367 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 H2 Shell 2 S 6 bf 5 - 5 0.118077569285 1.966172192425 2.797257731293 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 H3 Shell 3 S 6 bf 6 - 6 0.494917749629 4.688566813968 0.757137937577 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 C4 Shell 4 SP 6 bf 7 - 10 2.379191861176 1.336958175230 -0.538923856374 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 H5 Shell 5 S 6 bf 11 - 11 3.484957998661 2.316167896588 -1.973719068374 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 C6 Shell 6 SP 6 bf 12 - 15 2.383907925188 -1.329585927649 -0.538401466302 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 16 - 16 3.493779028731 -2.305498047103 -1.972277212524 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 C8 Shell 8 SP 6 bf 17 - 20 0.721785437491 -2.663897840949 0.963399124513 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 H9 Shell 9 S 6 bf 21 - 21 0.123058692440 -1.965103141521 2.796804618701 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 22 - 22 0.510639323403 -4.687121900060 0.758349337296 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 C11 Shell 11 SP 6 bf 23 - 26 -2.750072427048 -1.309869914059 -0.480761655391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.744866387446 -2.363402682504 0.963970412229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.438240043615 -2.351996281706 -2.215032040705 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 C14 Shell 14 SP 6 bf 29 - 32 -2.754736572662 1.301303484369 -0.479405944571 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 33 - 33 -2.447420768583 2.346369877853 -2.212738115179 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 34 - 34 -3.753238047522 2.349548931752 0.966643106236 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469250432 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\testing.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=895124. 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) = 0.112860223657 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.58D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.57D-08 Max=4.54D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.31D-09 Max=1.04D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08912 0.47064 0.36865 -0.04140 2 1PX 0.04161 -0.11789 0.05604 -0.05861 -0.16482 3 1PY -0.09839 0.03963 0.01120 0.08484 0.02282 4 1PZ -0.05783 0.03545 -0.05757 0.12102 0.05070 5 2 H 1S 0.16153 -0.00767 0.17526 0.23628 0.03394 6 3 H 1S 0.12145 -0.01620 0.22683 0.21649 0.00733 7 4 C 1S 0.42076 -0.30395 0.28793 -0.26963 -0.18316 8 1PX -0.08905 -0.01601 -0.08344 -0.15022 -0.01576 9 1PY -0.06867 0.06950 0.20451 0.20369 -0.12121 10 1PZ 0.05901 -0.01160 0.06468 0.17734 -0.00872 11 5 H 1S 0.13872 -0.12359 0.13523 -0.18306 -0.11907 12 6 C 1S 0.42077 -0.30416 -0.28773 -0.26956 0.18328 13 1PX -0.08931 -0.01570 0.08278 -0.14956 0.01630 14 1PY 0.06837 -0.06941 0.20480 -0.20420 -0.12111 15 1PZ 0.05897 -0.01161 -0.06470 0.17740 0.00869 16 7 H 1S 0.13872 -0.12369 -0.13514 -0.18302 0.11918 17 8 C 1S 0.34936 -0.08946 -0.47053 0.36873 0.04128 18 1PX 0.04130 -0.11779 -0.05600 -0.05835 0.16477 19 1PY 0.09853 -0.04001 0.01104 -0.08502 0.02332 20 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05071 21 9 H 1S 0.16156 -0.00775 -0.17523 0.23630 -0.03407 22 10 H 1S 0.12144 -0.01637 -0.22678 0.21654 -0.00735 23 11 C 1S 0.27704 0.50612 -0.11954 -0.12815 -0.40897 24 1PX 0.04582 -0.04509 -0.03293 0.05751 0.03639 25 1PY 0.06293 0.14396 0.08506 -0.08303 0.27850 26 1PZ 0.01261 -0.00502 -0.01093 0.06219 0.00330 27 12 H 1S 0.11322 0.21065 -0.07944 -0.01909 -0.28971 28 13 H 1S 0.11893 0.19659 -0.08213 -0.05951 -0.27192 29 14 C 1S 0.27704 0.50621 0.11918 -0.12798 0.40902 30 1PX 0.04605 -0.04456 0.03272 0.05725 -0.03745 31 1PY -0.06278 -0.14405 0.08528 0.08329 0.27835 32 1PZ 0.01253 -0.00516 0.01094 0.06222 -0.00305 33 15 H 1S 0.11892 0.19666 0.08204 -0.05936 0.27196 34 16 H 1S 0.11321 0.21071 0.07924 -0.01901 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23983 -0.06008 -0.00915 -0.00427 0.02885 2 1PX 0.15002 -0.01494 -0.08321 -0.24102 -0.00971 3 1PY -0.11898 -0.34622 0.09862 0.04785 0.04852 4 1PZ -0.25300 0.15546 0.15890 0.30674 0.14799 5 2 H 1S -0.24391 0.14810 0.10470 0.23678 0.10549 6 3 H 1S -0.18744 -0.26312 0.05774 0.03528 0.03353 7 4 C 1S 0.28062 -0.00139 0.02503 -0.01991 -0.01973 8 1PX 0.07015 -0.12970 0.20770 0.18695 0.14000 9 1PY 0.16668 -0.29745 -0.03766 -0.28581 0.05545 10 1PZ -0.11747 0.23170 -0.13228 -0.16014 -0.07058 11 5 H 1S 0.25962 -0.24394 0.13826 0.04723 0.10202 12 6 C 1S -0.28056 -0.00134 0.02508 -0.01990 -0.01981 13 1PX -0.07077 -0.13077 0.20765 0.18594 0.14061 14 1PY 0.16658 0.29705 0.03831 0.28640 -0.05502 15 1PZ 0.11731 0.23152 -0.13241 -0.16016 -0.07100 16 7 H 1S -0.25959 -0.24387 0.13841 0.04720 0.10240 17 8 C 1S 0.23979 -0.06015 -0.00932 -0.00419 0.02872 18 1PX -0.14980 -0.01617 -0.08305 -0.24098 -0.00979 19 1PY -0.11937 0.34623 -0.09891 -0.04847 -0.04954 20 1PZ 0.25300 0.15525 0.15869 0.30673 0.14782 21 9 H 1S 0.24392 0.14804 0.10453 0.23688 0.10512 22 10 H 1S 0.18743 -0.26314 0.05774 0.03525 0.03427 23 11 C 1S -0.14385 -0.01040 -0.00303 -0.02077 0.02205 24 1PX 0.03160 0.00543 -0.20015 0.11028 0.11464 25 1PY 0.09377 0.09563 -0.04527 -0.19052 0.56161 26 1PZ 0.04988 0.13632 0.42611 -0.22206 -0.02971 27 12 H 1S -0.07762 0.02114 0.28216 -0.07454 -0.25526 28 13 H 1S -0.12485 -0.11913 -0.24207 0.19873 -0.16999 29 14 C 1S 0.14381 -0.01034 -0.00307 -0.02076 0.02207 30 1PX -0.03206 0.00574 -0.20024 0.10957 0.11668 31 1PY 0.09359 -0.09571 0.04408 0.19116 -0.56117 32 1PZ -0.04956 0.13632 0.42620 -0.22191 -0.03016 33 15 H 1S 0.12467 -0.11917 -0.24209 0.19875 -0.17011 34 16 H 1S 0.07771 0.02128 0.28215 -0.07458 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S -0.05072 -0.00697 -0.05269 0.00571 -0.01052 2 1PX -0.08842 0.31323 -0.11305 0.07345 -0.10606 3 1PY 0.48458 -0.04545 -0.01173 0.33004 -0.05740 4 1PZ -0.11760 0.22557 0.29522 -0.03714 0.23686 5 2 H 1S -0.18661 0.09070 0.20071 -0.15828 0.18472 6 3 H 1S 0.34740 -0.08458 -0.05405 0.26968 -0.06285 7 4 C 1S -0.06371 0.02294 0.06559 0.04699 0.02026 8 1PX 0.14279 0.28393 0.25167 0.04318 0.14710 9 1PY 0.00429 0.18514 0.02640 -0.38704 -0.00487 10 1PZ -0.20156 0.27656 -0.20621 0.19820 -0.13787 11 5 H 1S 0.12706 0.05386 0.27281 -0.22226 0.16215 12 6 C 1S 0.06363 0.02325 -0.06555 0.04691 -0.02034 13 1PX -0.14283 0.28547 -0.25062 0.04128 -0.14733 14 1PY 0.00382 -0.18411 0.02442 0.38728 -0.00589 15 1PZ 0.20106 0.27600 0.20710 0.19846 0.13737 16 7 H 1S -0.12684 0.05493 -0.27236 -0.22276 -0.16180 17 8 C 1S 0.05078 -0.00706 0.05268 0.00578 0.01050 18 1PX 0.08639 0.31247 0.11466 0.07486 0.10614 19 1PY 0.48484 0.04713 -0.01108 -0.32980 -0.05650 20 1PZ 0.11757 0.22714 -0.29401 -0.03759 -0.23673 21 9 H 1S 0.18677 0.09176 -0.20011 -0.15875 -0.18441 22 10 H 1S -0.34729 -0.08513 0.05350 0.26975 0.06233 23 11 C 1S 0.02233 0.01008 0.00114 0.00362 0.00035 24 1PX -0.00001 -0.30341 0.11858 -0.16860 -0.15849 25 1PY -0.00290 -0.03468 -0.00158 0.10830 -0.00146 26 1PZ 0.04566 -0.18894 -0.27034 -0.04897 0.37569 27 12 H 1S 0.03471 0.02550 -0.20545 -0.00866 0.28232 28 13 H 1S -0.02480 0.09120 0.20010 -0.03148 -0.27938 29 14 C 1S -0.02233 0.01004 -0.00107 0.00356 -0.00035 30 1PX 0.00050 -0.30308 -0.11978 -0.16805 0.15858 31 1PY -0.00412 0.03379 -0.00211 -0.10888 -0.00050 32 1PZ -0.04533 -0.19021 0.26951 -0.04947 -0.37569 33 15 H 1S 0.02421 0.09222 -0.19965 -0.03117 0.27935 34 16 H 1S -0.03521 0.02451 0.20555 -0.00899 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05707 -0.04508 -0.08126 -0.01830 0.04930 2 1PX -0.46735 0.03984 0.47961 -0.02959 -0.34788 3 1PY -0.16041 0.03992 0.14548 0.00655 -0.09883 4 1PZ -0.26477 -0.03982 0.28357 -0.02117 -0.17992 5 2 H 1S 0.00560 -0.09710 0.01212 -0.07273 -0.01732 6 3 H 1S -0.04120 0.00911 0.00710 -0.00188 0.02126 7 4 C 1S 0.00054 0.00639 -0.00428 0.01677 0.05365 8 1PX -0.20312 0.34387 -0.22928 0.34330 0.30379 9 1PY -0.03546 0.02284 -0.04779 0.00989 0.00351 10 1PZ -0.25110 0.29908 -0.20935 0.29214 0.29852 11 5 H 1S 0.05366 -0.00714 -0.03354 -0.01106 -0.00104 12 6 C 1S -0.00040 0.00635 -0.00423 -0.01676 -0.05367 13 1PX 0.21008 0.33953 -0.22855 -0.34382 -0.30362 14 1PY -0.03505 -0.02079 0.04687 0.00867 0.00232 15 1PZ 0.25717 0.29413 -0.20880 -0.29284 -0.29864 16 7 H 1S -0.05374 -0.00618 -0.03351 0.01089 0.00100 17 8 C 1S -0.05795 -0.04387 -0.08128 0.01812 -0.04918 18 1PX 0.46854 0.03067 0.47994 0.03089 0.34800 19 1PY -0.15949 -0.03663 -0.14375 0.00631 -0.09746 20 1PZ 0.26430 -0.04520 0.28393 0.02194 0.18005 21 9 H 1S -0.00760 -0.09700 0.01188 0.07275 0.01729 22 10 H 1S 0.04138 0.00835 0.00711 0.00183 -0.02125 23 11 C 1S 0.02634 0.07482 0.04542 -0.06999 0.05842 24 1PX -0.21308 0.47969 0.21483 -0.48707 0.34847 25 1PY -0.02409 -0.09896 -0.04188 0.06941 -0.05570 26 1PZ -0.10708 0.18696 0.09116 -0.19696 0.14648 27 12 H 1S 0.05230 0.00962 0.04852 0.04310 0.00079 28 13 H 1S 0.07586 0.02271 0.04266 0.03128 -0.00192 29 14 C 1S -0.02483 0.07536 0.04525 0.07016 -0.05848 30 1PX 0.22270 0.47500 0.21330 0.48736 -0.34844 31 1PY -0.02134 0.10095 0.04239 0.07109 -0.05684 32 1PZ 0.11082 0.18467 0.09051 0.19712 -0.14645 33 15 H 1S -0.07547 0.02429 0.04283 -0.03124 0.00193 34 16 H 1S -0.05201 0.01057 0.04857 -0.04296 -0.00084 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03958 -0.14406 0.02936 -0.01843 0.14560 2 1PX -0.13042 -0.22040 0.00114 -0.00922 0.11017 3 1PY 0.22575 0.08896 0.00170 0.04005 -0.40382 4 1PZ 0.02707 0.31195 0.00562 -0.01838 0.07978 5 2 H 1S 0.07517 -0.20589 -0.01980 0.03859 -0.28602 6 3 H 1S -0.24692 0.04560 -0.02645 -0.02851 0.29806 7 4 C 1S -0.14336 0.07228 0.00609 0.02412 -0.24224 8 1PX -0.05820 -0.29675 -0.00651 -0.00119 0.07272 9 1PY 0.56914 0.06175 -0.03712 0.01695 -0.15060 10 1PZ 0.04728 0.29527 -0.00640 0.00450 -0.06981 11 5 H 1S -0.11077 0.31071 0.01458 -0.02070 0.16614 12 6 C 1S 0.14339 0.07204 -0.00635 0.02414 -0.24174 13 1PX 0.05614 -0.29665 0.00673 -0.00117 0.07186 14 1PY 0.56930 -0.06283 -0.03690 -0.01757 0.15082 15 1PZ -0.04744 0.29509 0.00628 0.00466 -0.06956 16 7 H 1S 0.11082 0.31076 -0.01446 -0.02092 0.16610 17 8 C 1S 0.03959 -0.14402 -0.02908 -0.01897 0.14529 18 1PX 0.12958 -0.22016 -0.00099 -0.00917 0.10837 19 1PY 0.22615 -0.08959 0.00216 -0.04001 0.40412 20 1PZ -0.02701 0.31176 -0.00546 -0.01826 0.08005 21 9 H 1S -0.07526 -0.20580 0.01936 0.03877 -0.28624 22 10 H 1S 0.24690 0.04552 0.02672 -0.02802 0.29822 23 11 C 1S 0.01090 0.00311 0.20538 -0.02353 0.01629 24 1PX 0.00017 0.01144 0.06572 0.17270 0.00056 25 1PY 0.02358 -0.00175 0.62741 0.02632 -0.01611 26 1PZ 0.00049 -0.00455 0.02921 -0.39902 -0.04778 27 12 H 1S 0.00906 0.00542 0.16246 0.41360 0.02802 28 13 H 1S 0.00325 -0.00746 0.16924 -0.36444 -0.06344 29 14 C 1S -0.01087 0.00309 -0.20495 -0.02635 0.01620 30 1PX -0.00026 0.01140 -0.07048 0.17164 0.00046 31 1PY 0.02360 0.00198 0.62755 -0.01633 0.01636 32 1PZ -0.00048 -0.00453 -0.02283 -0.39956 -0.04775 33 15 H 1S -0.00330 -0.00750 -0.16408 -0.36695 -0.06345 34 16 H 1S -0.00907 0.00532 -0.16844 0.41122 0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.21331 -0.16692 0.39966 -0.00817 0.18647 2 1PX 0.23190 0.01927 -0.04610 -0.01077 -0.05143 3 1PY -0.03812 0.11575 0.14284 -0.01527 0.36961 4 1PZ -0.34137 -0.15141 0.14477 -0.01113 -0.00789 5 2 H 1S 0.20147 0.31435 -0.32109 -0.00317 -0.02456 6 3 H 1S -0.14876 -0.00131 -0.38462 -0.00006 -0.43409 7 4 C 1S -0.35216 0.34010 -0.00600 -0.07381 0.15142 8 1PX 0.24855 0.13174 0.05836 -0.04259 -0.07813 9 1PY -0.03065 -0.05520 -0.03318 -0.00489 -0.28461 10 1PZ -0.17382 -0.15567 -0.08059 0.07046 0.10170 11 5 H 1S 0.04827 -0.39966 -0.05198 0.11437 0.11028 12 6 C 1S 0.35249 -0.34025 -0.00643 0.07379 -0.15148 13 1PX -0.24869 -0.13165 0.05820 0.04261 0.07915 14 1PY -0.03166 -0.05549 0.03310 -0.00472 -0.28435 15 1PZ 0.17398 0.15574 -0.08039 -0.07044 -0.10152 16 7 H 1S -0.04835 0.39987 -0.05162 -0.11432 -0.11020 17 8 C 1S -0.21353 0.16667 0.39959 0.00837 -0.18671 18 1PX -0.23218 -0.01967 -0.04574 0.01077 0.05025 19 1PY -0.03934 0.11583 -0.14265 -0.01536 0.36993 20 1PZ 0.34127 0.15106 0.14483 0.01121 0.00763 21 9 H 1S -0.20120 -0.31399 -0.32119 0.00302 0.02477 22 10 H 1S 0.14836 0.00152 -0.38436 -0.00019 0.43439 23 11 C 1S -0.00715 0.08908 0.09910 0.47079 -0.02687 24 1PX 0.01916 -0.03854 -0.02235 -0.13192 -0.00488 25 1PY -0.00762 0.02374 -0.06801 0.03074 -0.04030 26 1PZ 0.00287 0.01456 -0.01950 0.06228 0.02908 27 12 H 1S 0.00302 -0.07173 -0.07824 -0.40768 -0.02317 28 13 H 1S 0.00452 -0.03600 -0.10340 -0.25311 0.01889 29 14 C 1S 0.00712 -0.08908 0.09935 -0.47075 0.02688 30 1PX -0.01922 0.03847 -0.02260 0.13188 0.00499 31 1PY -0.00771 0.02389 0.06784 0.03133 -0.04024 32 1PZ -0.00262 -0.01451 -0.01965 -0.06234 -0.02907 33 15 H 1S -0.00425 0.03602 -0.10369 0.25300 -0.01884 34 16 H 1S -0.00322 0.07171 -0.07822 0.40772 0.02309 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00017 0.10186 0.31156 2 1PX 0.12634 -0.00509 -0.04620 -0.02329 3 1PY 0.14337 0.02429 -0.01161 -0.08962 4 1PZ -0.22869 -0.00993 0.05720 0.17358 5 2 H 1S 0.17190 0.01478 -0.12874 -0.38428 6 3 H 1S -0.19918 -0.02501 -0.06147 -0.10414 7 4 C 1S -0.29826 0.01274 0.01763 0.06276 8 1PX -0.06765 -0.00991 0.03870 0.19781 9 1PY -0.24350 -0.02360 0.01531 0.05237 10 1PZ 0.12832 0.01374 -0.02895 -0.26125 11 5 H 1S 0.39647 0.01051 -0.05170 -0.28370 12 6 C 1S -0.29811 -0.01252 0.01767 -0.06276 13 1PX -0.06852 0.01071 0.03840 -0.19814 14 1PY 0.24339 -0.02374 -0.01475 0.05178 15 1PZ 0.12808 -0.01425 -0.02842 0.26122 16 7 H 1S 0.39629 -0.01134 -0.05116 0.28375 17 8 C 1S 0.09241 0.00224 0.10156 -0.31177 18 1PX 0.12698 0.00418 -0.04630 0.02381 19 1PY -0.14311 0.02439 0.01107 -0.08966 20 1PZ -0.22864 0.01090 0.05681 -0.17363 21 9 H 1S 0.17205 -0.01717 -0.12816 0.38454 22 10 H 1S -0.19922 0.02361 -0.06171 0.10425 23 11 C 1S -0.04526 0.10430 -0.36010 0.06494 24 1PX 0.00371 0.16455 0.05020 0.01038 25 1PY 0.03332 0.00830 0.27299 -0.01631 26 1PZ 0.00756 -0.45074 0.05172 0.00106 27 12 H 1S 0.04095 0.27413 0.32890 -0.05610 28 13 H 1S 0.04585 -0.42294 0.37806 -0.05689 29 14 C 1S -0.04512 -0.11079 -0.35825 -0.06465 30 1PX 0.00386 -0.16351 0.05423 -0.01037 31 1PY -0.03327 0.00229 -0.27283 -0.01611 32 1PZ 0.00738 0.45156 0.04325 -0.00113 33 15 H 1S 0.04562 0.42962 0.37036 0.05658 34 16 H 1S 0.04093 -0.26807 0.33385 0.05581 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03123 0.98513 3 1PY 0.03044 0.00274 1.08812 4 1PZ 0.03544 -0.02430 -0.04797 1.07117 5 2 H 1S 0.55217 -0.24618 -0.30683 0.70779 0.85080 6 3 H 1S 0.55287 -0.07411 0.80660 -0.10571 -0.00635 7 4 C 1S 0.29852 0.33441 -0.25559 -0.27035 0.00167 8 1PX -0.36450 0.19546 0.34465 0.51688 0.02994 9 1PY 0.23825 0.30716 -0.06548 -0.17989 -0.00602 10 1PZ 0.25173 0.62780 -0.12669 0.07678 0.00068 11 5 H 1S -0.01270 -0.01420 0.00700 0.02011 0.07758 12 6 C 1S -0.00276 -0.00244 0.01310 -0.00891 -0.01652 13 1PX -0.00707 0.00223 0.01872 -0.01478 -0.03877 14 1PY -0.00750 -0.02568 0.01552 0.00067 -0.01716 15 1PZ -0.01581 -0.02076 0.00110 -0.01487 -0.03439 16 7 H 1S 0.03983 0.05912 -0.02660 -0.02004 0.00759 17 8 C 1S -0.03375 0.04133 0.02953 0.01849 0.00452 18 1PX 0.04142 -0.22929 -0.07265 -0.12794 -0.00088 19 1PY -0.02938 0.07176 0.02694 0.04430 0.01640 20 1PZ 0.01852 -0.12804 -0.04484 -0.11515 0.00241 21 9 H 1S 0.00453 -0.00083 -0.01641 0.00243 0.04884 22 10 H 1S 0.01343 -0.01321 -0.00998 -0.00218 0.00059 23 11 C 1S -0.00427 -0.00870 0.00406 -0.01253 -0.00850 24 1PX -0.03246 0.00860 0.00736 -0.01821 -0.05386 25 1PY 0.00087 0.02250 0.01023 0.01452 0.00725 26 1PZ -0.01398 0.00301 0.00281 -0.00981 -0.01926 27 12 H 1S 0.00897 -0.03439 -0.01424 -0.02080 0.00584 28 13 H 1S 0.00880 -0.03334 -0.01345 -0.01839 0.00253 29 14 C 1S 0.01373 -0.10893 -0.04844 -0.06667 0.00531 30 1PX 0.13450 -0.39942 -0.14970 -0.22179 0.02225 31 1PY 0.01964 -0.08640 -0.01771 -0.05023 -0.00131 32 1PZ 0.04803 -0.17365 -0.05821 -0.09419 0.01235 33 15 H 1S 0.00668 -0.01393 -0.00274 -0.01083 0.00104 34 16 H 1S -0.00044 -0.02488 -0.00044 -0.01252 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX 0.01605 0.05273 1.00950 9 1PY -0.00249 0.02908 0.02696 0.99318 10 1PZ -0.00265 -0.03462 -0.00517 -0.02304 1.05072 11 5 H 1S -0.01991 0.56720 0.42478 0.38071 -0.56424 12 6 C 1S 0.04892 0.28491 0.01743 -0.48754 0.03097 13 1PX 0.00295 0.01571 0.36972 -0.01173 0.24230 14 1PY 0.06705 0.48761 0.01543 -0.64803 0.01714 15 1PZ 0.00969 0.03079 0.24249 -0.01590 0.31147 16 7 H 1S -0.01274 -0.01954 -0.00768 0.01993 -0.00999 17 8 C 1S 0.01343 -0.00277 -0.00710 0.00747 -0.01580 18 1PX -0.01324 -0.00238 0.00220 0.02562 -0.02080 19 1PY 0.00993 -0.01312 -0.01880 0.01554 -0.00119 20 1PZ -0.00218 -0.00890 -0.01476 -0.00072 -0.01490 21 9 H 1S 0.00060 -0.01653 -0.03884 0.01701 -0.03438 22 10 H 1S 0.00219 0.04892 0.00321 -0.06704 0.00973 23 11 C 1S 0.00903 -0.00625 0.03930 0.00586 0.02946 24 1PX -0.00548 -0.01328 0.21622 0.02362 0.17258 25 1PY 0.01366 0.00010 -0.02895 -0.00580 -0.02434 26 1PZ -0.00214 -0.00548 0.08630 0.01126 0.06742 27 12 H 1S -0.00197 0.00204 -0.00863 -0.00213 -0.00717 28 13 H 1S -0.00232 0.00161 -0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 0.02103 0.00433 0.02367 30 1PX -0.00256 -0.00221 -0.00769 0.00046 -0.01324 31 1PY 0.00106 -0.00069 0.02388 0.00603 0.02094 32 1PZ -0.00023 0.00571 0.00270 0.00784 0.00323 33 15 H 1S 0.00620 0.00072 0.02827 0.00435 0.02082 34 16 H 1S 0.00680 0.00802 0.03157 0.00801 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00763 0.05284 1.00962 14 1PY -0.01996 -0.02890 -0.02690 0.99300 15 1PZ -0.01001 -0.03460 -0.00530 0.02304 1.05066 16 7 H 1S -0.01510 0.56720 0.42634 -0.37944 -0.56392 17 8 C 1S 0.03982 0.29854 -0.36370 -0.23945 0.25176 18 1PX 0.05909 0.33362 0.19729 -0.30604 0.62758 19 1PY 0.02677 0.25663 -0.34353 -0.06761 0.12881 20 1PZ -0.01998 -0.27032 0.51649 0.18162 0.07721 21 9 H 1S 0.00759 0.00167 0.02990 0.00612 0.00067 22 10 H 1S -0.01274 -0.01343 0.01603 0.00255 -0.00266 23 11 C 1S 0.00346 -0.00181 0.02101 -0.00424 0.02368 24 1PX 0.00329 -0.00221 -0.00767 -0.00050 -0.01318 25 1PY -0.00006 0.00067 -0.02389 0.00594 -0.02099 26 1PZ 0.00161 0.00572 0.00273 -0.00784 0.00325 27 12 H 1S 0.00247 0.00801 0.03164 -0.00788 0.03354 28 13 H 1S 0.00308 0.00072 0.02819 -0.00423 0.02075 29 14 C 1S 0.00421 -0.00624 0.03931 -0.00571 0.02948 30 1PX 0.02531 -0.01331 0.21606 -0.02276 0.17250 31 1PY 0.00146 -0.00014 0.02965 -0.00575 0.02489 32 1PZ 0.00860 -0.00548 0.08624 -0.01091 0.06739 33 15 H 1S 0.00669 0.00161 -0.00246 -0.00099 -0.00103 34 16 H 1S 0.00014 0.00203 -0.00865 0.00210 -0.00719 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12398 18 1PX -0.01420 -0.03113 0.98525 19 1PY -0.00704 -0.03054 -0.00313 1.08814 20 1PZ 0.02010 0.03544 -0.02447 0.04789 1.07115 21 9 H 1S 0.07759 0.55216 -0.24771 0.30632 0.70747 22 10 H 1S -0.01991 0.55288 -0.07133 -0.80688 -0.10540 23 11 C 1S 0.00420 0.01369 -0.10895 0.04801 -0.06671 24 1PX 0.02527 0.13448 -0.39998 0.14829 -0.22221 25 1PY -0.00137 -0.01919 0.08510 -0.01691 0.04958 26 1PZ 0.00859 0.04801 -0.17387 0.05765 -0.09439 27 12 H 1S 0.00015 -0.00043 -0.02494 0.00034 -0.01256 28 13 H 1S 0.00670 0.00667 -0.01389 0.00269 -0.01079 29 14 C 1S 0.00346 -0.00428 -0.00868 -0.00410 -0.01257 30 1PX 0.00329 -0.03245 0.00873 -0.00741 -0.01815 31 1PY 0.00007 -0.00096 -0.02250 0.01011 -0.01459 32 1PZ 0.00160 -0.01399 0.00307 -0.00283 -0.00978 33 15 H 1S 0.00308 0.00883 -0.03345 0.01336 -0.01845 34 16 H 1S 0.00246 0.00895 -0.03437 0.01409 -0.02079 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX 0.02228 -0.00257 -0.01103 1.02281 25 1PY 0.00139 -0.00105 -0.05839 0.00968 1.02278 26 1PZ 0.01240 -0.00026 -0.00612 -0.03906 0.00805 27 12 H 1S 0.00612 0.00682 0.55475 -0.38309 -0.39963 28 13 H 1S 0.00105 0.00618 0.55446 0.14526 -0.39590 29 14 C 1S -0.00850 0.00903 0.30556 0.07307 0.49443 30 1PX -0.05381 -0.00538 0.07480 0.66175 -0.04952 31 1PY -0.00742 -0.01367 -0.49422 0.05400 -0.64641 32 1PZ -0.01922 -0.00214 0.02999 0.22476 -0.02011 33 15 H 1S 0.00253 -0.00233 -0.00745 -0.01683 -0.01205 34 16 H 1S 0.00586 -0.00197 -0.00970 -0.01898 -0.01503 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59494 0.86254 28 13 H 1S -0.69528 -0.01060 0.85614 29 14 C 1S 0.03055 -0.00972 -0.00744 1.11901 30 1PX 0.22476 -0.01903 -0.01683 -0.01123 1.02288 31 1PY 0.02005 0.01499 0.01200 0.05836 -0.00964 32 1PZ 0.19353 -0.01894 0.00267 -0.00604 -0.03896 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 0.14356 34 16 H 1S -0.01897 -0.02605 0.07693 0.55474 -0.38446 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00826 1.11574 33 15 H 1S 0.39713 -0.69492 0.85613 34 16 H 1S 0.39759 0.59545 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98513 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00950 9 1PY 0.00000 0.00000 0.00000 0.99318 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00962 14 1PY 0.00000 0.00000 0.00000 0.99300 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98525 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02281 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02273 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98513 3 1PY 1.08812 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00950 9 1PY 0.99318 10 1PZ 1.05072 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99300 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98525 19 1PY 1.08814 20 1PZ 1.07115 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02281 25 1PY 1.02278 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02288 31 1PY 1.02273 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268401 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153961 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153836 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.862500 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280366 0.000000 0.000000 15 H 0.000000 0.000000 0.856129 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268401 2 H 0.149200 3 H 0.134658 4 C -0.153961 5 H 0.137508 6 C -0.153836 7 H 0.137500 8 C -0.268515 9 H 0.149219 10 H 0.134668 11 C -0.280310 12 H 0.137457 13 H 0.143861 14 C -0.280366 15 H 0.143871 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015456 4 C -0.016453 6 C -0.016336 8 C 0.015371 11 C 0.001008 14 C 0.000954 APT charges: 1 1 C -0.219644 2 H 0.122219 3 H 0.154943 4 C -0.194539 5 H 0.154281 6 C -0.194188 7 H 0.154275 8 C -0.219905 9 H 0.122228 10 H 0.154953 11 C -0.303695 12 H 0.150713 13 H 0.135690 14 C -0.303858 15 H 0.135746 16 H 0.150705 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057518 4 C -0.040258 6 C -0.039913 8 C 0.057276 11 C -0.017292 14 C -0.017407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0007 Z= 0.1478 Tot= 0.5516 N-N= 1.440469250432D+02 E-N=-2.461437658799D+02 KE=-2.102704807991D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926212 -0.941256 4 O -0.805970 -0.818328 5 O -0.751847 -0.777569 6 O -0.656493 -0.680200 7 O -0.619266 -0.613091 8 O -0.588269 -0.586498 9 O -0.530482 -0.499584 10 O -0.512340 -0.489800 11 O -0.501747 -0.505150 12 O -0.462269 -0.453802 13 O -0.461054 -0.480599 14 O -0.440239 -0.447724 15 O -0.429253 -0.457700 16 O -0.327547 -0.360853 17 O -0.325337 -0.354730 18 V 0.017310 -0.260073 19 V 0.030668 -0.254559 20 V 0.098256 -0.218325 21 V 0.184947 -0.168037 22 V 0.193651 -0.188130 23 V 0.209691 -0.151712 24 V 0.210102 -0.237055 25 V 0.216289 -0.211610 26 V 0.218222 -0.178907 27 V 0.224917 -0.243692 28 V 0.229009 -0.244547 29 V 0.234950 -0.245868 30 V 0.238251 -0.189008 31 V 0.239725 -0.207085 32 V 0.244457 -0.201743 33 V 0.244613 -0.228604 34 V 0.249276 -0.209646 Total kinetic energy from orbitals=-2.102704807991D+01 Exact polarizability: 62.759 -0.011 67.158 -6.718 -0.013 33.557 Approx polarizability: 52.476 -0.015 60.152 -7.646 -0.012 24.970 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 --- -948.4921 -3.5872 -1.3240 -0.1264 -0.0061 2.1891 Low frequencies --- 5.2702 145.1131 200.5178 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5150711 4.9019646 3.6316089 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 -- -948.4921 145.1130 200.5178 Red. masses -- 6.8311 2.0456 4.7240 Frc consts -- 3.6208 0.0254 0.1119 IR Inten -- 15.7448 0.5782 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 9 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3503 355.0735 406.8711 Red. masses -- 2.6566 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6347 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 8 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 13 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.5293 592.4220 662.0047 Red. masses -- 3.6316 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5605 3.2306 5.9868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9370 796.7854 863.1629 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7844 0.0022 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0220 924.2157 927.0669 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5706 0.5399 IR Inten -- 8.8667 26.8048 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6866 973.5461 1035.6108 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4532 2.0738 0.7614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8361 1092.2996 1092.6782 Red. masses -- 1.4827 1.2139 1.3308 Frc consts -- 0.9592 0.8533 0.9362 IR Inten -- 10.1541 110.9804 2.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 -0.07 -0.04 -0.04 2 1 -0.15 0.31 0.10 0.31 0.04 0.10 0.35 0.14 0.16 3 1 0.39 -0.05 -0.28 0.23 0.04 0.14 0.34 0.03 0.11 4 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.01 5 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 6 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 7 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 8 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 9 1 0.15 0.31 -0.10 0.35 -0.06 0.12 -0.30 0.13 -0.14 10 1 -0.39 -0.05 0.28 0.27 -0.04 0.16 -0.30 0.03 -0.08 11 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 12 1 0.13 -0.02 0.08 0.32 -0.08 0.17 -0.24 0.09 -0.12 13 1 0.20 -0.04 0.05 0.39 -0.08 0.11 -0.32 0.00 -0.06 14 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 0.37 0.02 0.08 16 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 0.29 0.10 0.14 22 23 24 A A A Frequencies -- 1132.4288 1176.4572 1247.8487 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3240 3.2342 0.8777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 2 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0786 1306.1313 1324.1648 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1917 0.3227 23.8703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 3 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 4 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2321 1388.7069 1443.9722 Red. masses -- 1.1035 2.1700 3.9010 Frc consts -- 1.1470 2.4656 4.7922 IR Inten -- 9.6790 15.5353 1.3783 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 3 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.22 0.04 7 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 10 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8612 1609.6357 2704.6916 Red. masses -- 8.9516 7.0473 1.0872 Frc consts -- 13.6009 10.7579 4.6859 IR Inten -- 1.6026 0.1676 0.7445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 3 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 4 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 6 0.14 0.35 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 7 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7087 2711.7514 2735.8173 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4334 10.0256 86.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 -0.16 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 3 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0800 2758.4283 2762.5907 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9016 90.7211 28.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 3 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.02 6 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7506 2771.6694 2774.1296 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1108 24.7910 140.9811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 3 1 -0.01 0.09 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 4 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24543 466.81206 734.95182 X 0.99964 -0.00073 -0.02686 Y 0.00073 1.00000 -0.00005 Z 0.02686 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39917 3.86610 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.0 (Joules/Mol) 81.09369 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.79 288.50 391.85 510.87 585.40 (Kelvin) 672.67 852.36 952.48 1025.76 1146.40 1241.90 1292.05 1329.74 1333.84 1373.58 1400.71 1490.01 1507.60 1571.57 1572.12 1629.31 1692.66 1795.37 1867.64 1879.23 1905.18 1911.03 1998.04 2077.55 2310.47 2315.90 3891.44 3897.22 3901.60 3936.23 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128992D-45 -45.889438 -105.664335 Total V=0 0.356929D+14 13.552582 31.205972 Vib (Bot) 0.328622D-58 -58.483304 -134.662783 Vib (Bot) 1 0.139926D+01 0.145898 0.335942 Vib (Bot) 2 0.994205D+00 -0.002524 -0.005811 Vib (Bot) 3 0.708753D+00 -0.149505 -0.344248 Vib (Bot) 4 0.517890D+00 -0.285762 -0.657992 Vib (Bot) 5 0.435852D+00 -0.360661 -0.830453 Vib (Bot) 6 0.361528D+00 -0.441858 -1.017416 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370373 Vib (V=0) 0.909317D+01 0.958716 2.207524 Vib (V=0) 1 0.198591D+01 0.297959 0.686076 Vib (V=0) 2 0.161285D+01 0.207595 0.478005 Vib (V=0) 3 0.136737D+01 0.135886 0.312890 Vib (V=0) 4 0.121987D+01 0.086313 0.198743 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111701D+01 0.048057 0.110656 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048047 0.000018580 -0.000020713 2 1 -0.000003252 -0.000000615 0.000001894 3 1 0.000001443 0.000002450 -0.000000228 4 6 0.000031411 -0.000067262 0.000028535 5 1 -0.000004246 -0.000002270 0.000004004 6 6 0.000023621 0.000051378 0.000016026 7 1 0.000001382 0.000001188 -0.000000862 8 6 -0.000029203 -0.000015120 -0.000007281 9 1 -0.000020323 0.000003269 0.000017098 10 1 0.000003342 -0.000002722 -0.000008407 11 6 0.000008808 -0.000041774 -0.000007115 12 1 0.000015214 -0.000002421 -0.000006267 13 1 0.000007403 0.000004617 0.000000790 14 6 -0.000000852 0.000052809 -0.000012324 15 1 0.000011300 0.000000464 -0.000000403 16 1 0.000001999 -0.000002572 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067262 RMS 0.000020513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052985 RMS 0.000009054 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 --- -0.09126 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10938 0.12412 0.21575 0.22378 Eigenvalues --- 0.24867 0.26005 0.26487 0.26987 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39939 0.54358 Eigenvalues --- 0.55797 0.63930 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56914 0.51738 -0.21230 -0.19267 0.17147 A17 R7 R17 D20 R3 1 0.16756 0.15587 -0.15365 0.15358 -0.13787 Angle between quadratic step and forces= 76.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042460 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 2.60746 -0.00005 0.00000 -0.00008 -0.00008 2.60738 R4 3.99605 0.00002 0.00000 0.00021 0.00021 3.99626 R5 4.40813 0.00000 0.00000 0.00025 0.00025 4.40839 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66655 0.00004 0.00000 0.00006 0.00006 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60738 -0.00003 0.00000 0.00000 0.00000 2.60738 R10 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R11 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R12 3.99660 0.00001 0.00000 -0.00034 -0.00034 3.99626 R13 4.40757 0.00001 0.00000 0.00082 0.00082 4.40839 R14 4.29869 0.00001 0.00000 0.00117 0.00117 4.29987 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R18 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A2 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A3 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A4 1.78130 0.00000 0.00000 0.00005 0.00005 1.78134 A5 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A6 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.10689 0.00000 0.00000 -0.00004 -0.00004 2.10684 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A13 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A14 1.74393 0.00000 0.00000 0.00008 0.00008 1.74401 A15 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78167 0.00000 0.00000 -0.00032 -0.00032 1.78134 A17 1.42022 0.00000 0.00000 -0.00027 -0.00027 1.41994 A18 1.56356 0.00000 0.00000 0.00044 0.00044 1.56401 A19 1.57212 0.00000 0.00000 -0.00004 -0.00004 1.57209 A20 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A21 2.04316 0.00000 0.00000 -0.00019 -0.00019 2.04297 A22 1.72080 0.00000 0.00000 0.00033 0.00033 1.72113 A23 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A24 2.11022 0.00000 0.00000 -0.00010 -0.00010 2.11013 A25 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A26 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.57180 0.00000 0.00000 0.00029 0.00029 1.57209 A28 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A29 1.72141 0.00000 0.00000 -0.00028 -0.00028 1.72113 A30 2.04264 0.00000 0.00000 0.00032 0.00032 2.04296 A31 1.28225 0.00000 0.00000 0.00010 0.00010 1.28235 A32 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A33 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A34 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 D1 -2.73966 0.00000 0.00000 0.00013 0.00013 -2.73953 D2 0.58412 0.00000 0.00000 0.00013 0.00013 0.58425 D3 -0.01241 0.00000 0.00000 0.00022 0.00022 -0.01219 D4 -2.97181 0.00000 0.00000 0.00021 0.00021 -2.97159 D5 1.91854 0.00000 0.00000 0.00018 0.00018 1.91872 D6 -1.04086 0.00001 0.00000 0.00017 0.00017 -1.04069 D7 3.08714 0.00000 0.00000 0.00071 0.00071 3.08785 D8 0.94297 0.00000 0.00000 0.00057 0.00057 0.94354 D9 -1.05039 0.00000 0.00000 0.00068 0.00068 -1.04971 D10 0.90809 0.00001 0.00000 0.00073 0.00073 0.90882 D11 -1.23608 0.00000 0.00000 0.00058 0.00058 -1.23549 D12 3.05376 0.00000 0.00000 0.00069 0.00069 3.05444 D13 2.96307 0.00000 0.00000 -0.00046 -0.00046 2.96261 D14 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D15 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D16 -2.96220 0.00000 0.00000 -0.00041 -0.00041 -2.96261 D17 -0.58374 0.00000 0.00000 -0.00051 -0.00051 -0.58425 D18 2.97173 0.00000 0.00000 -0.00013 -0.00013 2.97159 D19 1.04045 0.00000 0.00000 0.00024 0.00024 1.04069 D20 2.73999 0.00000 0.00000 -0.00046 -0.00046 2.73953 D21 0.01227 0.00000 0.00000 -0.00008 -0.00008 0.01219 D22 -1.91900 0.00000 0.00000 0.00029 0.00029 -1.91871 D23 2.14195 0.00000 0.00000 0.00019 0.00019 2.14214 D24 -1.38475 0.00000 0.00000 -0.00018 -0.00018 -1.38493 D25 -3.05501 0.00000 0.00000 0.00056 0.00056 -3.05445 D26 1.23482 0.00000 0.00000 0.00067 0.00067 1.23549 D27 -0.90948 0.00000 0.00000 0.00065 0.00065 -0.90882 D28 1.04898 0.00000 0.00000 0.00073 0.00073 1.04971 D29 -0.94438 0.00001 0.00000 0.00084 0.00084 -0.94354 D30 -3.08867 0.00000 0.00000 0.00082 0.00082 -3.08785 D31 2.15227 0.00000 0.00000 0.00077 0.00077 2.15304 D32 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D33 -0.45611 0.00000 0.00000 -0.00067 -0.00067 -0.45678 D34 1.78894 0.00000 0.00000 -0.00048 -0.00048 1.78847 D35 -1.77981 0.00000 0.00000 -0.00062 -0.00062 -1.78043 D36 0.45755 0.00000 0.00000 -0.00077 -0.00077 0.45678 D37 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D38 2.24565 0.00000 0.00000 -0.00040 -0.00040 2.24525 D39 -1.32311 0.00000 0.00000 -0.00054 -0.00054 -1.32365 D40 1.78075 0.00000 0.00000 -0.00032 -0.00032 1.78043 D41 1.32379 0.00000 0.00000 -0.00014 -0.00014 1.32365 D42 -2.71434 0.00001 0.00000 0.00005 0.00005 -2.71429 D43 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D44 -1.78764 0.00000 0.00000 -0.00082 -0.00082 -1.78847 D45 -2.24460 0.00000 0.00000 -0.00065 -0.00065 -2.24525 D46 0.00046 0.00000 0.00000 -0.00045 -0.00045 0.00000 D47 2.71489 0.00000 0.00000 -0.00060 -0.00060 2.71429 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-4.396628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1149 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2748 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.368 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7635 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9571 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0607 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9332 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.139 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7157 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3412 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.343 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7124 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7699 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9628 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9195 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3652 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.082 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3725 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5855 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.076 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8865 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0643 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5944 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.211 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.907 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6482 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.888 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0573 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6216 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6298 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0348 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4677 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8992 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9711 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4677 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7108 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2719 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9241 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6371 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8799 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.028 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1827 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.03 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.822 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.9674 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7715 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0234 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0266 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7216 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.446 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2674 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6135 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9897 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.703 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9509 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7248 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.3403 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0392 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7498 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.1091 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1022 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.1089 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9677 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3159 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0484 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1331 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.499 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9754 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.2154 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0339 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.666 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8084 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0292 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8478 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5202 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0054 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4245 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.606 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0261 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 19:33:22 2016.