Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7032. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex1TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine,pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 1.45649 -0.6913 -0.25371 H 1.29297 -1.24391 -1.17099 H 1.98375 -1.24706 0.51151 C 1.45658 0.69044 -0.25427 H 1.98442 1.24676 0.51014 H 1.29297 1.24229 -1.17203 C -0.37903 1.41038 0.50983 H -0.06357 1.04023 1.48036 H -0.26518 2.4808 0.40115 C -0.38027 -1.41038 0.50947 H -0.26708 -2.48081 0.40021 H -0.06446 -1.04094 1.48013 C -1.25999 0.70608 -0.28494 C -1.26057 -0.70507 -0.28513 H -1.8461 1.2237 -1.04383 H -1.8471 -1.22198 -1.04419 Add virtual bond connecting atoms C7 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C10 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 estimate D2E/DX2 ! ! R2 R(1,3) 1.0828 estimate D2E/DX2 ! ! R3 R(1,4) 1.3817 estimate D2E/DX2 ! ! R4 R(1,10) 2.115 estimate D2E/DX2 ! ! R5 R(4,5) 1.0828 estimate D2E/DX2 ! ! R6 R(4,6) 1.0833 estimate D2E/DX2 ! ! R7 R(4,7) 2.1146 estimate D2E/DX2 ! ! R8 R(7,8) 1.0856 estimate D2E/DX2 ! ! R9 R(7,9) 1.0819 estimate D2E/DX2 ! ! R10 R(7,13) 1.3798 estimate D2E/DX2 ! ! R11 R(10,11) 1.0819 estimate D2E/DX2 ! ! R12 R(10,12) 1.0855 estimate D2E/DX2 ! ! R13 R(10,14) 1.3798 estimate D2E/DX2 ! ! R14 R(13,14) 1.4111 estimate D2E/DX2 ! ! R15 R(13,15) 1.0897 estimate D2E/DX2 ! ! R16 R(14,16) 1.0897 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2105 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6495 estimate D2E/DX2 ! ! A3 A(2,1,10) 90.0583 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.8986 estimate D2E/DX2 ! ! A5 A(3,1,10) 89.6202 estimate D2E/DX2 ! ! A6 A(4,1,10) 109.8887 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.8992 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.6463 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.8925 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.2029 estimate D2E/DX2 ! ! A11 A(5,4,7) 89.6074 estimate D2E/DX2 ! ! A12 A(6,4,7) 90.0912 estimate D2E/DX2 ! ! A13 A(4,7,8) 87.4047 estimate D2E/DX2 ! ! A14 A(4,7,9) 102.0753 estimate D2E/DX2 ! ! A15 A(4,7,13) 99.9225 estimate D2E/DX2 ! ! A16 A(8,7,9) 113.3639 estimate D2E/DX2 ! ! A17 A(8,7,13) 121.7669 estimate D2E/DX2 ! ! A18 A(9,7,13) 120.9533 estimate D2E/DX2 ! ! A19 A(1,10,11) 102.0688 estimate D2E/DX2 ! ! A20 A(1,10,12) 87.3808 estimate D2E/DX2 ! ! A21 A(1,10,14) 99.9314 estimate D2E/DX2 ! ! A22 A(11,10,12) 113.3642 estimate D2E/DX2 ! ! A23 A(11,10,14) 120.9532 estimate D2E/DX2 ! ! A24 A(12,10,14) 121.7747 estimate D2E/DX2 ! ! A25 A(7,13,14) 120.7159 estimate D2E/DX2 ! ! A26 A(7,13,15) 120.14 estimate D2E/DX2 ! ! A27 A(14,13,15) 118.3405 estimate D2E/DX2 ! ! A28 A(10,14,13) 120.7199 estimate D2E/DX2 ! ! A29 A(10,14,16) 120.1377 estimate D2E/DX2 ! ! A30 A(13,14,16) 118.3392 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -155.4869 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.009 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 102.5042 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0385 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 155.5344 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -101.9704 estimate D2E/DX2 ! ! D7 D(10,1,4,5) 102.0606 estimate D2E/DX2 ! ! D8 D(10,1,4,6) -102.4435 estimate D2E/DX2 ! ! D9 D(10,1,4,7) 0.0517 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 54.012 estimate D2E/DX2 ! ! D11 D(2,1,10,12) 167.3517 estimate D2E/DX2 ! ! D12 D(2,1,10,14) -70.8359 estimate D2E/DX2 ! ! D13 D(3,1,10,11) -60.1986 estimate D2E/DX2 ! ! D14 D(3,1,10,12) 53.141 estimate D2E/DX2 ! ! D15 D(3,1,10,14) 174.9535 estimate D2E/DX2 ! ! D16 D(4,1,10,11) 176.8652 estimate D2E/DX2 ! ! D17 D(4,1,10,12) -69.7952 estimate D2E/DX2 ! ! D18 D(4,1,10,14) 52.0172 estimate D2E/DX2 ! ! D19 D(1,4,7,8) 69.6997 estimate D2E/DX2 ! ! D20 D(1,4,7,9) -176.9556 estimate D2E/DX2 ! ! D21 D(1,4,7,13) -52.1086 estimate D2E/DX2 ! ! D22 D(5,4,7,8) -53.2327 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 60.112 estimate D2E/DX2 ! ! D24 D(5,4,7,13) -175.041 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -167.4356 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -54.0909 estimate D2E/DX2 ! ! D27 D(6,4,7,13) 70.7562 estimate D2E/DX2 ! ! D28 D(4,7,13,14) 59.6288 estimate D2E/DX2 ! ! D29 D(4,7,13,15) -109.9363 estimate D2E/DX2 ! ! D30 D(8,7,13,14) -33.4812 estimate D2E/DX2 ! ! D31 D(8,7,13,15) 156.9536 estimate D2E/DX2 ! ! D32 D(9,7,13,14) 170.2726 estimate D2E/DX2 ! ! D33 D(9,7,13,15) 0.7074 estimate D2E/DX2 ! ! D34 D(1,10,14,13) -59.608 estimate D2E/DX2 ! ! D35 D(1,10,14,16) 109.9591 estimate D2E/DX2 ! ! D36 D(11,10,14,13) -170.25 estimate D2E/DX2 ! ! D37 D(11,10,14,16) -0.6828 estimate D2E/DX2 ! ! D38 D(12,10,14,13) 33.4807 estimate D2E/DX2 ! ! D39 D(12,10,14,16) -156.9522 estimate D2E/DX2 ! ! D40 D(7,13,14,10) 0.0034 estimate D2E/DX2 ! ! D41 D(7,13,14,16) -169.7474 estimate D2E/DX2 ! ! D42 D(15,13,14,10) 169.7524 estimate D2E/DX2 ! ! D43 D(15,13,14,16) 0.0016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456491 -0.691300 -0.253709 2 1 0 1.292968 -1.243909 -1.170994 3 1 0 1.983754 -1.247058 0.511511 4 6 0 1.456579 0.690439 -0.254269 5 1 0 1.984421 1.246758 0.510137 6 1 0 1.292973 1.242286 -1.172028 7 6 0 -0.379025 1.410379 0.509829 8 1 0 -0.063571 1.040234 1.480364 9 1 0 -0.265175 2.480801 0.401149 10 6 0 -0.380265 -1.410380 0.509470 11 1 0 -0.267078 -2.480809 0.400212 12 1 0 -0.064464 -1.040940 1.480131 13 6 0 -1.259987 0.706081 -0.284938 14 6 0 -1.260565 -0.705066 -0.285127 15 1 0 -1.846104 1.223701 -1.043829 16 1 0 -1.847096 -1.221982 -1.044187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082790 1.818796 0.000000 4 C 1.381739 2.146825 2.149006 0.000000 5 H 2.149009 3.083461 2.493816 1.082786 0.000000 6 H 2.146812 2.486195 3.083556 1.083321 1.818736 7 C 2.892951 3.558928 3.555939 2.114616 2.369103 8 H 2.883714 3.753293 3.218994 2.332845 2.275580 9 H 3.668133 4.332771 4.355088 2.568931 2.568156 10 C 2.114992 2.377263 2.369655 2.893222 3.556982 11 H 2.569172 2.536208 2.569197 3.668263 4.356155 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054980 3.332437 3.869230 2.716784 3.383882 14 C 2.717273 2.756019 3.384375 3.054711 3.869366 15 H 3.898545 3.994877 4.815760 3.437366 4.133795 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377494 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537052 1.081932 1.811238 0.000000 10 C 3.558623 2.820759 2.654890 3.894389 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081927 12 H 3.753625 2.655071 2.081174 3.688787 1.085541 13 C 2.755367 1.379777 2.158555 2.147090 2.425779 14 C 3.331566 2.425732 2.756052 3.407569 1.379775 15 H 3.141749 2.144999 3.095583 2.483465 3.391136 16 H 3.993619 3.391095 3.830397 4.278092 2.144980 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407575 2.756234 0.000000 14 C 2.147084 2.158612 1.411147 0.000000 15 H 4.278080 3.830563 1.089669 2.153747 0.000000 16 H 2.483423 3.095599 2.153737 1.089676 2.445683 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 -1.456493 0.691297 -0.253709 2 1 0 -1.292971 1.243906 -1.170994 3 1 0 -1.983757 1.247053 0.511511 4 6 0 -1.456578 -0.690442 -0.254269 5 1 0 -1.984418 -1.246763 0.510137 6 1 0 -1.292970 -1.242289 -1.172028 7 6 0 0.379028 -1.410378 0.509829 8 1 0 0.063573 -1.040234 1.480364 9 1 0 0.265181 -2.480800 0.401149 10 6 0 0.380262 1.410381 0.509470 11 1 0 0.267072 2.480810 0.400212 12 1 0 0.064462 1.040940 1.480131 13 6 0 1.259989 -0.706078 -0.284938 14 6 0 1.260563 0.705069 -0.285127 15 1 0 1.846107 -1.223697 -1.043829 16 1 0 1.847093 1.221986 -1.044187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988807 3.8659807 2.4553927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752372248475 1.306361398936 -0.479440609610 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 -2.443360943508 2.350641772201 -2.212858045414 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 -3.748757313506 2.356589542863 0.966615621796 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 -2.752532589794 -1.304746898563 -0.480498856245 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 -3.750007013778 -2.356039725808 0.964019138090 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 H6 Shell 6 S 6 bf 12 - 12 -2.443359677922 -2.347585890758 -2.214812022236 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 C7 Shell 7 SP 6 bf 13 - 16 0.716259361196 -2.665228420165 0.963437102441 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 H8 Shell 8 S 6 bf 17 - 17 0.120136098541 -1.965757100153 2.797482454821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.501118653933 -4.688033337410 0.758061666319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 0.718590465587 2.665233582038 0.962758690759 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 H11 Shell 11 S 6 bf 23 - 23 0.504693420788 4.688050748954 0.756290992932 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 H12 Shell 12 S 6 bf 24 - 24 0.121814655192 1.967091798567 2.797042148632 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 C13 Shell 13 SP 6 bf 25 - 28 2.381033239510 -1.334294287738 -0.538454867014 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 C14 Shell 14 SP 6 bf 29 - 32 2.382119419901 1.332387077989 -0.538812025253 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 3.488636082011 -2.312451802778 -1.972551021726 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 3.490500150704 2.309219279339 -1.973227543681 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 144.0444020411 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) = 0.112860211448 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0054 ********************************************************************** 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 -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 1 1 C 1S 0.27707 0.50613 0.11949 -0.12792 0.40903 2 1PX 0.04590 -0.04486 0.03281 0.05739 -0.03691 3 1PY -0.06290 -0.14403 0.08508 0.08313 0.27844 4 1PZ 0.01252 -0.00516 0.01092 0.06218 -0.00308 5 2 H 1S 0.11893 0.19662 0.08214 -0.05935 0.27199 6 3 H 1S 0.11322 0.21065 0.07936 -0.01901 0.28970 7 4 C 1S 0.27713 0.50618 -0.11916 -0.12799 -0.40899 8 1PX 0.04592 -0.04486 -0.03282 0.05737 0.03700 9 1PY 0.06285 0.14401 0.08521 -0.08314 0.27845 10 1PZ 0.01259 -0.00505 -0.01093 0.06218 0.00332 11 5 H 1S 0.11324 0.21070 -0.07926 -0.01905 -0.28971 12 6 H 1S 0.11896 0.19664 -0.08197 -0.05944 -0.27195 13 7 C 1S 0.34939 -0.08924 -0.47057 0.36871 0.04127 14 1PX 0.04151 -0.11784 -0.05608 -0.05849 0.16479 15 1PY 0.09842 -0.03977 0.01114 -0.08494 0.02303 16 1PZ -0.05786 0.03545 0.05755 0.12102 -0.05064 17 8 H 1S 0.16153 -0.00773 -0.17523 0.23628 -0.03396 18 9 H 1S 0.12147 -0.01627 -0.22679 0.21654 -0.00738 19 10 C 1S 0.34929 -0.08952 0.47061 0.36868 -0.04135 20 1PX 0.04143 -0.11780 0.05601 -0.05847 -0.16474 21 1PY -0.09847 0.03987 0.01107 0.08502 0.02311 22 1PZ -0.05781 0.03549 -0.05754 0.12098 0.05073 23 11 H 1S 0.12143 -0.01639 0.22681 0.21652 0.00730 24 12 H 1S 0.16149 -0.00782 0.17529 0.23628 0.03402 25 13 C 1S 0.42078 -0.30397 -0.28789 -0.26961 0.18321 26 1PX -0.08916 -0.01588 0.08319 -0.14999 0.01602 27 1PY 0.06852 -0.06947 0.20460 -0.20390 -0.12108 28 1PZ 0.05897 -0.01160 -0.06471 0.17738 0.00872 29 14 C 1S 0.42073 -0.30412 0.28780 -0.26964 -0.18313 30 1PX -0.08918 -0.01577 -0.08303 -0.14982 -0.01605 31 1PY -0.06846 0.06937 0.20472 0.20405 -0.12117 32 1PZ 0.05898 -0.01165 0.06467 0.17732 -0.00868 33 15 H 1S 0.13873 -0.12360 -0.13521 -0.18305 0.11911 34 16 H 1S 0.13872 -0.12367 0.13517 -0.18306 -0.11908 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14380 -0.01044 -0.00308 -0.02077 -0.02203 2 1PX -0.03190 0.00562 -0.20015 0.10983 -0.11571 3 1PY 0.09362 -0.09577 0.04446 0.19093 0.56139 4 1PZ -0.04949 0.13636 0.42626 -0.22192 0.03016 5 2 H 1S 0.12460 -0.11925 -0.24213 0.19872 0.17008 6 3 H 1S 0.07773 0.02121 0.28217 -0.07455 0.25524 7 4 C 1S -0.14379 -0.01028 -0.00301 -0.02072 -0.02212 8 1PX 0.03178 0.00562 -0.20027 0.10976 -0.11582 9 1PY 0.09370 0.09556 -0.04483 -0.19079 -0.56136 10 1PZ 0.04994 0.13631 0.42614 -0.22199 0.02962 11 5 H 1S -0.07758 0.02121 0.28218 -0.07445 0.25518 12 6 H 1S -0.12486 -0.11905 -0.24207 0.19871 0.17005 13 7 C 1S 0.23976 -0.06014 -0.00931 -0.00418 -0.02879 14 1PX -0.14996 -0.01539 -0.08315 -0.24094 0.00974 15 1PY -0.11900 0.34629 -0.09873 -0.04806 0.04862 16 1PZ 0.25312 0.15522 0.15866 0.30685 -0.14806 17 8 H 1S 0.24401 0.14797 0.10449 0.23689 -0.10550 18 9 H 1S 0.18732 -0.26318 0.05771 0.03527 -0.03360 19 10 C 1S -0.23982 -0.05998 -0.00913 -0.00425 -0.02874 20 1PX 0.14987 -0.01568 -0.08300 -0.24093 0.00983 21 1PY -0.11938 -0.34611 0.09881 0.04837 -0.04949 22 1PZ -0.25292 0.15553 0.15886 0.30679 -0.14772 23 11 H 1S -0.18745 -0.26305 0.05773 0.03524 -0.03418 24 12 H 1S -0.24391 0.14811 0.10471 0.23684 -0.10511 25 13 C 1S -0.28060 -0.00128 0.02510 -0.01991 0.01970 26 1PX -0.07039 -0.13016 0.20770 0.18660 -0.14021 27 1PY 0.16676 0.29728 0.03781 0.28606 0.05527 28 1PZ 0.11742 0.23157 -0.13236 -0.16006 0.07069 29 14 C 1S 0.28063 -0.00141 0.02499 -0.01985 0.01986 30 1PX 0.07055 -0.13043 0.20759 0.18641 -0.14037 31 1PY 0.16649 -0.29718 -0.03809 -0.28622 -0.05512 32 1PZ -0.11736 0.23174 -0.13221 -0.16007 0.07096 33 15 H 1S -0.25965 -0.24386 0.13840 0.04716 -0.10216 34 16 H 1S 0.25957 -0.24400 0.13822 0.04727 -0.10224 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02236 0.01001 -0.00103 0.00357 -0.00035 2 1PX 0.00018 -0.30249 -0.12057 -0.16838 0.15869 3 1PY -0.00306 0.03424 -0.00172 -0.10860 -0.00080 4 1PZ -0.04535 -0.19099 0.26877 -0.04960 -0.37576 5 2 H 1S 0.02458 0.09279 -0.19922 -0.03109 0.27942 6 3 H 1S -0.03473 0.02375 0.20551 -0.00905 -0.28246 7 4 C 1S 0.02231 0.01002 0.00116 0.00355 0.00033 8 1PX -0.00036 -0.30393 0.11768 -0.16862 -0.15840 9 1PY -0.00398 -0.03403 -0.00195 0.10866 -0.00113 10 1PZ 0.04564 -0.18804 -0.27075 -0.04900 0.37589 11 5 H 1S 0.03522 0.02621 -0.20527 -0.00859 0.28241 12 6 H 1S -0.02443 0.09056 0.20026 -0.03151 -0.27950 13 7 C 1S 0.05069 -0.00732 0.05266 0.00575 0.01052 14 1PX 0.08753 0.31236 0.11558 0.07446 0.10581 15 1PY 0.48470 0.04649 -0.01099 -0.33004 -0.05650 16 1PZ 0.11743 0.22799 -0.29341 -0.03776 -0.23668 17 8 H 1S 0.18660 0.09243 -0.19985 -0.15885 -0.18428 18 9 H 1S -0.34736 -0.08535 0.05315 0.26981 0.06220 19 10 C 1S -0.05074 -0.00674 -0.05275 0.00569 -0.01052 20 1PX -0.08732 0.31341 -0.11210 0.07416 -0.10615 21 1PY 0.48470 -0.04634 -0.01163 0.32976 -0.05724 22 1PZ -0.11796 0.22466 0.29602 -0.03697 0.23671 23 11 H 1S 0.34738 -0.08464 -0.05440 0.26956 -0.06293 24 12 H 1S -0.18679 0.09013 0.20108 -0.15809 0.18465 25 13 C 1S 0.06371 0.02346 -0.06549 0.04690 -0.02033 26 1PX -0.14293 0.28587 -0.24965 0.04216 -0.14728 27 1PY 0.00421 -0.18508 0.02422 0.38706 -0.00577 28 1PZ 0.20126 0.27518 0.20809 0.19873 0.13723 29 14 C 1S -0.06369 0.02269 0.06566 0.04702 0.02024 30 1PX 0.14260 0.28334 0.25285 0.04249 0.14704 31 1PY 0.00386 0.18463 0.02657 -0.38704 -0.00500 32 1PZ -0.20131 0.27722 -0.20531 0.19817 -0.13780 33 15 H 1S -0.12698 0.05594 -0.27219 -0.22285 -0.16161 34 16 H 1S 0.12681 0.05303 0.27313 -0.22209 0.16215 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.02628 0.07485 0.04544 -0.07002 -0.05846 2 1PX -0.21338 0.47950 0.21486 -0.48693 -0.34846 3 1PY 0.02371 0.09968 0.04221 -0.07009 -0.05620 4 1PZ -0.10718 0.18675 0.09107 -0.19682 -0.14636 5 2 H 1S 0.07593 0.02283 0.04273 0.03138 0.00199 6 3 H 1S 0.05220 0.00955 0.04842 0.04308 -0.00079 7 4 C 1S -0.02483 0.07541 0.04526 0.07023 0.05853 8 1PX 0.22245 0.47509 0.21329 0.48743 0.34849 9 1PY 0.02167 -0.10038 -0.04211 -0.07052 -0.05643 10 1PZ 0.11068 0.18480 0.09057 0.19718 0.14655 11 5 H 1S -0.05214 0.01064 0.04866 -0.04305 0.00076 12 6 H 1S -0.07541 0.02417 0.04275 -0.03121 -0.00193 13 7 C 1S 0.05714 -0.04504 -0.08130 -0.01831 -0.04930 14 1PX -0.46751 0.03973 0.47973 -0.02957 0.34800 15 1PY 0.15974 -0.03983 -0.14476 -0.00662 -0.09830 16 1PZ -0.26482 -0.03995 0.28371 -0.02112 0.18000 17 8 H 1S 0.00568 -0.09712 0.01214 -0.07275 0.01734 18 9 H 1S -0.04122 0.00913 0.00713 -0.00185 -0.02126 19 10 C 1S -0.05793 -0.04391 -0.08130 0.01809 0.04924 20 1PX 0.46844 0.03081 0.47988 0.03095 -0.34792 21 1PY 0.16033 0.03674 0.14459 -0.00621 -0.09810 22 1PZ 0.26399 -0.04506 0.28360 0.02198 -0.17984 23 11 H 1S 0.04141 0.00838 0.00708 0.00183 0.02129 24 12 H 1S -0.00757 -0.09701 0.01193 0.07278 -0.01734 25 13 C 1S 0.00055 0.00636 -0.00425 0.01675 -0.05368 26 1PX -0.20320 0.34371 -0.22932 0.34327 -0.30366 27 1PY 0.03515 -0.02224 0.04743 -0.00931 0.00296 28 1PZ -0.25127 0.29911 -0.20946 0.29225 -0.29861 29 14 C 1S -0.00043 0.00637 -0.00423 -0.01678 0.05365 30 1PX 0.20992 0.33972 -0.22850 -0.34387 0.30367 31 1PY 0.03540 0.02137 -0.04725 -0.00924 0.00278 32 1PZ 0.25706 0.29420 -0.20870 -0.29281 0.29855 33 15 H 1S 0.05365 -0.00717 -0.03353 -0.01101 0.00099 34 16 H 1S -0.05383 -0.00615 -0.03358 0.01092 -0.00099 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00308 -0.20494 -0.02639 -0.01624 2 1PX -0.00023 0.01139 -0.06933 0.17153 -0.00052 3 1PY 0.02359 0.00198 0.62763 -0.01684 -0.01611 4 1PZ -0.00051 -0.00452 -0.02298 -0.39946 0.04772 5 2 H 1S -0.00331 -0.00750 -0.16415 -0.36675 0.06335 6 3 H 1S -0.00905 0.00531 -0.16836 0.41124 -0.02806 7 4 C 1S 0.01088 0.00311 0.20527 -0.02352 -0.01612 8 1PX 0.00024 0.01145 0.06706 0.17280 -0.00055 9 1PY 0.02359 -0.00175 0.62731 0.02581 0.01627 10 1PZ 0.00048 -0.00452 0.02905 -0.39912 0.04783 11 5 H 1S 0.00909 0.00542 0.16268 0.41362 -0.02808 12 6 H 1S 0.00326 -0.00742 0.16921 -0.36460 0.06343 13 7 C 1S 0.03956 -0.14409 -0.02902 -0.01893 -0.14517 14 1PX 0.13010 -0.22028 -0.00095 -0.00927 -0.10940 15 1PY 0.22591 -0.08917 0.00230 -0.04004 -0.40398 16 1PZ -0.02704 0.31189 -0.00547 -0.01827 -0.07994 17 8 H 1S -0.07519 -0.20586 0.01929 0.03877 0.28602 18 9 H 1S 0.24695 0.04563 0.02682 -0.02810 -0.29838 19 10 C 1S -0.03949 -0.14406 0.02938 -0.01845 -0.14530 20 1PX -0.12987 -0.22016 0.00116 -0.00916 -0.10924 21 1PY 0.22591 0.08957 0.00158 0.04008 0.40402 22 1PZ 0.02684 0.31175 0.00566 -0.01837 -0.07993 23 11 H 1S -0.24691 0.04550 -0.02633 -0.02851 -0.29829 24 12 H 1S 0.07521 -0.20571 -0.01988 0.03858 0.28592 25 13 C 1S 0.14343 0.07219 -0.00646 0.02412 0.24193 26 1PX 0.05740 -0.29681 0.00671 -0.00120 -0.07224 27 1PY 0.56923 -0.06204 -0.03689 -0.01756 -0.15059 28 1PZ -0.04747 0.29520 0.00623 0.00467 0.06960 29 14 C 1S -0.14350 0.07210 0.00607 0.02414 0.24206 30 1PX -0.05680 -0.29668 -0.00658 -0.00118 -0.07221 31 1PY 0.56925 0.06252 -0.03715 0.01695 0.15083 32 1PZ 0.04722 0.29516 -0.00642 0.00453 0.06966 33 15 H 1S 0.11071 0.31080 -0.01442 -0.02090 -0.16615 34 16 H 1S -0.11077 0.31074 0.01459 -0.02069 -0.16621 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22902 0.23497 0.23825 1 1 C 1S 0.00707 0.08886 0.09937 -0.47069 0.02708 2 1PX -0.01922 -0.03844 -0.02248 0.13199 0.00489 3 1PY -0.00763 -0.02380 0.06793 0.03124 -0.04019 4 1PZ -0.00268 0.01451 -0.01958 -0.06247 -0.02909 5 2 H 1S -0.00429 -0.03588 -0.10368 0.25280 -0.01901 6 3 H 1S -0.00316 -0.07153 -0.07829 0.40769 0.02295 7 4 C 1S -0.00713 -0.08888 0.09905 0.47089 -0.02684 8 1PX 0.01917 0.03848 -0.02251 -0.13210 -0.00495 9 1PY -0.00759 -0.02379 -0.06790 0.03106 -0.04039 10 1PZ 0.00285 -0.01452 -0.01959 0.06238 0.02905 11 5 H 1S 0.00306 0.07158 -0.07813 -0.40786 -0.02319 12 6 H 1S 0.00452 0.03589 -0.10339 -0.25303 0.01880 13 7 C 1S -0.21338 -0.16688 0.39976 0.00842 -0.18667 14 1PX -0.23211 0.01939 -0.04585 0.01080 0.05077 15 1PY -0.03885 -0.11594 -0.14271 -0.01529 0.36978 16 1PZ 0.34131 -0.15137 0.14482 0.01119 0.00802 17 8 H 1S -0.20126 0.31435 -0.32126 0.00295 0.02448 18 9 H 1S 0.14832 -0.00149 -0.38452 -0.00013 0.43433 19 10 C 1S 0.21340 0.16663 0.39963 -0.00825 0.18671 20 1PX 0.23198 -0.01949 -0.04580 -0.01074 -0.05079 21 1PY -0.03905 -0.11591 0.14252 -0.01518 0.36970 22 1PZ -0.34135 0.15136 0.14481 -0.01119 -0.00770 23 11 H 1S -0.14848 0.00171 -0.38418 -0.00006 -0.43423 24 12 H 1S 0.20133 -0.31417 -0.32135 -0.00302 -0.02495 25 13 C 1S 0.35249 0.34018 -0.00625 0.07355 -0.15094 26 1PX -0.24860 0.13170 0.05834 0.04255 0.07861 27 1PY -0.03113 0.05532 0.03333 -0.00480 -0.28473 28 1PZ 0.17381 -0.15560 -0.08054 -0.07037 -0.10173 29 14 C 1S -0.35230 -0.34017 -0.00649 -0.07370 0.15154 30 1PX 0.24866 -0.13173 0.05824 -0.04261 -0.07867 31 1PY -0.03125 0.05549 -0.03317 -0.00489 -0.28417 32 1PZ -0.17392 0.15568 -0.08044 0.07042 0.10153 33 15 H 1S -0.04854 -0.39968 -0.05173 -0.11408 -0.11079 34 16 H 1S 0.04823 0.39977 -0.05156 0.11431 0.10997 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04504 0.10445 -0.36022 0.06501 2 1PX 0.00379 0.16439 0.05079 0.01034 3 1PY -0.03329 -0.00754 -0.27290 0.01632 4 1PZ 0.00736 -0.45082 0.05141 0.00106 5 2 H 1S 0.04558 -0.42306 0.37809 -0.05695 6 3 H 1S 0.04089 0.27403 0.32901 -0.05613 7 4 C 1S -0.04530 -0.11090 -0.35815 -0.06465 8 1PX 0.00379 -0.16350 0.05376 -0.01039 9 1PY 0.03327 -0.00300 0.27292 0.01605 10 1PZ 0.00762 0.45148 0.04364 -0.00109 11 5 H 1S 0.04092 -0.26793 0.33371 0.05578 12 6 H 1S 0.04590 0.42965 0.37038 0.05658 13 7 C 1S 0.09212 -0.00039 0.10188 0.31156 14 1PX 0.12664 -0.00506 -0.04616 -0.02339 15 1PY -0.14295 -0.02417 0.01164 0.08960 16 1PZ -0.22869 -0.00990 0.05713 0.17350 17 8 H 1S 0.17211 0.01485 -0.12874 -0.38417 18 9 H 1S -0.19871 -0.02475 -0.06140 -0.10416 19 10 C 1S 0.09263 0.00205 0.10151 -0.31175 20 1PX 0.12671 0.00420 -0.04630 0.02360 21 1PY 0.14342 -0.02451 -0.01096 0.08953 22 1PZ -0.22884 0.01100 0.05686 -0.17371 23 11 H 1S -0.19962 0.02390 -0.06179 0.10426 24 12 H 1S 0.17202 -0.01716 -0.12810 0.38448 25 13 C 1S -0.29830 0.01280 0.01753 0.06276 26 1PX -0.06799 -0.00997 0.03879 0.19797 27 1PY 0.24321 0.02350 -0.01530 -0.05212 28 1PZ 0.12814 0.01375 -0.02899 -0.26122 29 14 C 1S -0.29806 -0.01238 0.01774 -0.06286 30 1PX -0.06818 0.01069 0.03828 -0.19807 31 1PY -0.24365 0.02385 0.01473 -0.05195 32 1PZ 0.12824 -0.01430 -0.02834 0.26132 33 15 H 1S 0.39630 0.01045 -0.05171 -0.28372 34 16 H 1S 0.39638 -0.01151 -0.05108 0.28387 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01111 1.02285 3 1PY 0.05839 -0.00962 1.02278 4 1PZ -0.00604 -0.03898 -0.00817 1.11574 5 2 H 1S 0.55447 0.14426 0.39681 -0.69495 0.85614 6 3 H 1S 0.55474 -0.38364 0.39836 0.59547 -0.01060 7 4 C 1S 0.30557 0.07401 -0.49433 0.03009 -0.00745 8 1PX 0.07399 0.66174 0.05157 0.22466 -0.01686 9 1PY 0.49430 -0.05201 -0.64643 -0.02047 -0.01202 10 1PZ 0.03048 0.22478 0.01973 0.19351 0.00263 11 5 H 1S -0.00971 -0.01905 0.01500 -0.01896 0.07691 12 6 H 1S -0.00744 -0.01684 0.01202 0.00266 -0.02616 13 7 C 1S -0.00427 -0.03245 -0.00090 -0.01399 0.00883 14 1PX -0.00868 0.00864 -0.02250 0.00306 -0.03343 15 1PY -0.00408 -0.00737 0.01018 -0.00282 0.01343 16 1PZ -0.01255 -0.01817 -0.01455 -0.00977 -0.01843 17 8 H 1S -0.00851 -0.05384 -0.00733 -0.01923 0.00253 18 9 H 1S 0.00903 -0.00544 -0.01367 -0.00215 -0.00233 19 10 C 1S 0.01370 0.13448 0.01938 0.04797 0.00667 20 1PX -0.10895 -0.39985 -0.08568 -0.17367 -0.01393 21 1PY -0.04820 -0.14898 -0.01728 -0.05785 -0.00271 22 1PZ -0.06665 -0.22190 -0.04983 -0.09418 -0.01082 23 11 H 1S -0.00498 -0.00257 0.00106 -0.00024 0.00620 24 12 H 1S 0.00532 0.02226 -0.00134 0.01237 0.00102 25 13 C 1S -0.00625 -0.01332 -0.00012 -0.00548 0.00161 26 1PX 0.03931 0.21622 0.02926 0.08625 -0.00247 27 1PY -0.00580 -0.02328 -0.00578 -0.01111 -0.00098 28 1PZ 0.02948 0.17263 0.02459 0.06741 -0.00103 29 14 C 1S -0.00181 -0.00221 -0.00068 0.00570 0.00072 30 1PX 0.02102 -0.00763 0.02389 0.00271 0.02827 31 1PY 0.00428 0.00050 0.00598 0.00783 0.00428 32 1PZ 0.02367 -0.01318 0.02096 0.00322 0.02083 33 15 H 1S 0.00346 0.00330 0.00007 0.00160 0.00308 34 16 H 1S 0.00421 0.02532 0.00142 0.00860 0.00669 6 7 8 9 10 6 3 H 1S 0.86256 7 4 C 1S -0.00970 1.11900 8 1PX -0.01900 -0.01110 1.02282 9 1PY -0.01499 -0.05837 0.00967 1.02275 10 1PZ -0.01897 -0.00609 -0.03904 0.00812 1.11570 11 5 H 1S -0.02605 0.55473 -0.38402 -0.39879 0.59492 12 6 H 1S 0.07693 0.55444 0.14433 -0.39623 -0.69530 13 7 C 1S 0.00896 0.01376 0.13454 -0.01949 0.04808 14 1PX -0.03434 -0.10901 -0.39960 0.08592 -0.17383 15 1PY 0.01416 0.04829 0.14913 -0.01740 0.05804 16 1PZ -0.02077 -0.06673 -0.22199 0.05001 -0.09431 17 8 H 1S 0.00585 0.00530 0.02223 0.00135 0.01235 18 9 H 1S -0.00197 -0.00498 -0.00256 -0.00105 -0.00026 19 10 C 1S -0.00045 -0.00427 -0.03244 0.00093 -0.01397 20 1PX -0.02485 -0.00869 0.00870 0.02249 0.00302 21 1PY -0.00039 0.00408 0.00738 0.01016 0.00281 22 1PZ -0.01251 -0.01254 -0.01817 0.01456 -0.00981 23 11 H 1S 0.00680 0.00903 -0.00541 0.01366 -0.00213 24 12 H 1S 0.00612 -0.00851 -0.05384 0.00736 -0.01926 25 13 C 1S 0.00203 -0.00181 -0.00220 0.00068 0.00572 26 1PX -0.00865 0.02101 -0.00774 -0.02387 0.00273 27 1PY 0.00212 -0.00429 -0.00047 0.00600 -0.00784 28 1PZ -0.00719 0.02367 -0.01325 -0.02096 0.00325 29 14 C 1S 0.00801 -0.00625 -0.01329 0.00012 -0.00548 30 1PX 0.03156 0.03934 0.21606 -0.02939 0.08626 31 1PY 0.00793 0.00577 0.02312 -0.00578 0.01106 32 1PZ 0.03349 0.02949 0.17249 -0.02469 0.06740 33 15 H 1S 0.00247 0.00421 0.02529 -0.00143 0.00861 34 16 H 1S 0.00014 0.00346 0.00329 -0.00007 0.00161 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01058 0.85615 13 7 C 1S -0.00043 0.00666 1.12398 14 1PX -0.02492 -0.01385 -0.03122 0.98518 15 1PY 0.00040 0.00271 -0.03047 -0.00290 1.08814 16 1PZ -0.01254 -0.01077 0.03544 -0.02439 0.04795 17 8 H 1S 0.00607 0.00107 0.55217 -0.24674 0.30665 18 9 H 1S 0.00681 0.00618 0.55286 -0.07297 -0.80674 19 10 C 1S 0.00898 0.00881 -0.03374 0.04135 -0.02945 20 1PX -0.03445 -0.03338 0.04141 -0.22929 0.07230 21 1PY -0.01419 -0.01339 0.02944 -0.07216 0.02695 22 1PZ -0.02081 -0.01840 0.01853 -0.12792 0.04461 23 11 H 1S -0.00198 -0.00232 0.01342 -0.01321 0.00995 24 12 H 1S 0.00584 0.00253 0.00452 -0.00085 0.01639 25 13 C 1S 0.00801 0.00072 0.29853 0.33413 0.25598 26 1PX 0.03164 0.02821 -0.36425 0.19605 -0.34417 27 1PY -0.00796 -0.00429 -0.23866 -0.30665 -0.06625 28 1PZ 0.03356 0.02077 0.25170 0.62779 0.12750 29 14 C 1S 0.00204 0.00161 -0.00276 -0.00241 -0.01312 30 1PX -0.00865 -0.00248 -0.00708 0.00222 -0.01875 31 1PY -0.00211 0.00098 0.00748 0.02566 0.01553 32 1PZ -0.00719 -0.00104 -0.01580 -0.02079 -0.00114 33 15 H 1S 0.00015 0.00670 -0.01270 -0.01420 -0.00701 34 16 H 1S 0.00248 0.00308 0.03982 0.05913 0.02666 16 17 18 19 20 16 1PZ 1.07112 17 8 H 1S 0.70768 0.85079 18 9 H 1S -0.10552 -0.00634 0.86535 19 10 C 1S 0.01852 0.00453 0.01342 1.12398 20 1PX -0.12801 -0.00088 -0.01323 -0.03118 0.98520 21 1PY -0.04458 -0.01640 -0.00995 0.03050 0.00297 22 1PZ -0.11506 0.00242 -0.00219 0.03543 -0.02439 23 11 H 1S -0.00218 0.00059 0.00220 0.55286 -0.07243 24 12 H 1S 0.00241 0.04878 0.00060 0.55219 -0.24699 25 13 C 1S -0.27035 0.00167 -0.01343 -0.00276 -0.00241 26 1PX 0.51671 0.02994 0.01605 -0.00709 0.00222 27 1PY 0.18054 0.00606 0.00250 -0.00749 -0.02565 28 1PZ 0.07697 0.00070 -0.00264 -0.01580 -0.02078 29 14 C 1S -0.00890 -0.01652 0.04892 0.29854 0.33388 30 1PX -0.01475 -0.03880 0.00305 -0.36400 0.19672 31 1PY -0.00069 0.01709 -0.06705 0.23905 0.30660 32 1PZ -0.01488 -0.03439 0.00972 0.25169 0.62759 33 15 H 1S 0.02011 0.07758 -0.01992 0.03982 0.05909 34 16 H 1S -0.02000 0.00759 -0.01274 -0.01270 -0.01418 21 22 23 24 25 21 1PY 1.08810 22 1PZ -0.04792 1.07119 23 11 H 1S 0.80673 -0.10593 0.86534 24 12 H 1S -0.30614 0.70779 -0.00634 0.85079 25 13 C 1S 0.01312 -0.00890 0.04892 -0.01652 1.10058 26 1PX 0.01876 -0.01478 0.00313 -0.03883 0.05277 27 1PY 0.01554 0.00069 0.06705 -0.01706 -0.02901 28 1PZ 0.00115 -0.01489 0.00972 -0.03440 -0.03459 29 14 C 1S -0.25636 -0.27028 -0.01343 0.00167 0.28489 30 1PX 0.34421 0.51646 0.01603 0.02994 0.01636 31 1PY -0.06689 -0.18094 -0.00252 -0.00609 -0.48756 32 1PZ -0.12795 0.07703 -0.00266 0.00068 0.03096 33 15 H 1S -0.02671 -0.02000 -0.01274 0.00758 0.56721 34 16 H 1S 0.00703 0.02011 -0.01992 0.07758 -0.01954 26 27 28 29 30 26 1PX 1.00952 27 1PY -0.02694 0.99311 28 1PZ -0.00523 0.02304 1.05070 29 14 C 1S 0.01676 0.48756 0.03082 1.10057 30 1PX 0.36969 0.01320 0.24240 0.05278 1.00957 31 1PY -0.01396 -0.64805 -0.01651 0.02895 0.02692 32 1PZ 0.24241 0.01659 0.31150 -0.03461 -0.00525 33 15 H 1S 0.42545 -0.38029 -0.56401 -0.01954 -0.00764 34 16 H 1S -0.00766 -0.01995 -0.01000 0.56720 0.42574 31 32 33 34 31 1PY 0.99304 32 1PZ -0.02303 1.05070 33 15 H 1S 0.01995 -0.01001 0.86250 34 16 H 1S 0.37978 -0.56415 -0.01510 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11574 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 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0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 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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 1PY 1.08810 22 1PZ 0.00000 1.07119 23 11 H 1S 0.00000 0.00000 0.86534 24 12 H 1S 0.00000 0.00000 0.00000 0.85079 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10058 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1PX 1.00952 27 1PY 0.00000 0.99311 28 1PZ 0.00000 0.00000 1.05070 29 14 C 1S 0.00000 0.00000 0.00000 1.10057 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00957 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 0.99304 32 1PZ 0.00000 1.05070 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02285 3 1PY 1.02278 4 1PZ 1.11574 5 2 H 1S 0.85614 6 3 H 1S 0.86256 7 4 C 1S 1.11900 8 1PX 1.02282 9 1PY 1.02275 10 1PZ 1.11570 11 5 H 1S 0.86255 12 6 H 1S 0.85615 13 7 C 1S 1.12398 14 1PX 0.98518 15 1PY 1.08814 16 1PZ 1.07112 17 8 H 1S 0.85079 18 9 H 1S 0.86535 19 10 C 1S 1.12398 20 1PX 0.98520 21 1PY 1.08810 22 1PZ 1.07119 23 11 H 1S 0.86534 24 12 H 1S 0.85079 25 13 C 1S 1.10058 26 1PX 1.00952 27 1PY 0.99311 28 1PZ 1.05070 29 14 C 1S 1.10057 30 1PX 1.00957 31 1PY 0.99304 32 1PZ 1.05070 33 15 H 1S 0.86250 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280378 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268464 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 13 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153902 0.000000 0.000000 0.000000 14 C 0.000000 4.153886 0.000000 0.000000 15 H 0.000000 0.000000 0.862500 0.000000 16 H 0.000000 0.000000 0.000000 0.862503 Mulliken charges: 1 1 C -0.280378 2 H 0.143863 3 H 0.137443 4 C -0.280276 5 H 0.137451 6 H 0.143845 7 C -0.268417 8 H 0.149207 9 H 0.134654 10 C -0.268464 11 H 0.134657 12 H 0.149207 13 C -0.153902 14 C -0.153886 15 H 0.137500 16 H 0.137497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 4 C 0.001020 7 C 0.015444 10 C 0.015400 13 C -0.016403 14 C -0.016389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5516 N-N= 1.440444020411D+02 E-N=-2.461389791456D+02 KE=-2.102698649173D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057624 -1.075174 2 O -0.952680 -0.971444 3 O -0.926220 -0.941264 4 O -0.805953 -0.818313 5 O -0.751844 -0.777572 6 O -0.656496 -0.680204 7 O -0.619247 -0.613075 8 O -0.588259 -0.586497 9 O -0.530477 -0.499581 10 O -0.512339 -0.489799 11 O -0.501752 -0.505164 12 O -0.462278 -0.453813 13 O -0.461054 -0.480587 14 O -0.440209 -0.447702 15 O -0.429253 -0.457715 16 O -0.327545 -0.360858 17 O -0.325329 -0.354730 18 V 0.017316 -0.260075 19 V 0.030664 -0.254568 20 V 0.098258 -0.218331 21 V 0.184944 -0.168048 22 V 0.193663 -0.188124 23 V 0.209700 -0.151711 24 V 0.210104 -0.237054 25 V 0.216291 -0.211606 26 V 0.218227 -0.178892 27 V 0.224913 -0.243685 28 V 0.229020 -0.244549 29 V 0.234965 -0.245840 30 V 0.238250 -0.189030 31 V 0.239730 -0.207077 32 V 0.244462 -0.201747 33 V 0.244621 -0.228600 34 V 0.249273 -0.209644 Total kinetic energy from orbitals=-2.102698649173D+01 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 -0.000000346 0.000008405 -0.000001254 2 1 -0.000007591 -0.000013784 -0.000007831 3 1 -0.000006930 -0.000007652 -0.000000932 4 6 0.000026222 0.000000635 -0.000004315 5 1 -0.000004376 0.000008581 0.000011480 6 1 -0.000010021 0.000008866 -0.000003014 7 6 -0.000031947 -0.000011937 0.000001941 8 1 0.000003034 -0.000003786 -0.000010188 9 1 0.000011794 -0.000004241 -0.000003967 10 6 -0.000029536 0.000016587 -0.000012695 11 1 0.000005070 0.000002528 0.000001028 12 1 -0.000002787 0.000011546 -0.000004879 13 6 0.000013044 -0.000028185 0.000018542 14 6 0.000025683 0.000011864 0.000021136 15 1 0.000003262 -0.000002268 -0.000002177 16 1 0.000005425 0.000002839 -0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031947 RMS 0.000012250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042737 RMS 0.000008342 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04518 0.04746 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06891 0.07031 0.07579 Eigenvalues --- 0.07951 0.08079 0.08448 0.08710 0.08853 Eigenvalues --- 0.09013 0.10099 0.11224 0.15683 0.15818 Eigenvalues --- 0.19779 0.20033 0.20972 0.34850 0.34851 Eigenvalues --- 0.35330 0.35333 0.35596 0.35599 0.35659 Eigenvalues --- 0.35660 0.35762 0.35762 0.40880 0.45191 Eigenvalues --- 0.46881 0.49031 RFO step: Lambda=-4.35556517D-08 EMin= 9.23123721D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016041 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00001 0.00000 0.00004 0.00004 2.04717 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R3 2.61111 0.00001 0.00000 0.00002 0.00002 2.61113 R4 3.99676 0.00000 0.00000 -0.00006 -0.00006 3.99670 R5 2.04617 0.00001 0.00000 0.00003 0.00003 2.04620 R6 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R7 3.99605 0.00000 0.00000 -0.00001 -0.00001 3.99604 R8 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R9 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04455 R10 2.60740 -0.00002 0.00000 -0.00004 -0.00004 2.60736 R11 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R13 2.60740 -0.00004 0.00000 -0.00010 -0.00010 2.60730 R14 2.66668 -0.00004 0.00000 -0.00010 -0.00010 2.66659 R15 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R16 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 1.99335 0.00000 0.00000 -0.00004 -0.00004 1.99331 A2 2.10573 0.00001 0.00000 0.00006 0.00006 2.10579 A3 1.57181 0.00000 0.00000 -0.00002 -0.00002 1.57179 A4 2.11008 0.00000 0.00000 0.00003 0.00003 2.11011 A5 1.56417 0.00000 0.00000 -0.00009 -0.00009 1.56408 A6 1.91792 0.00000 0.00000 -0.00004 -0.00004 1.91788 A7 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A8 2.10568 0.00000 0.00000 0.00004 0.00004 2.10571 A9 1.91799 -0.00002 0.00000 -0.00009 -0.00009 1.91789 A10 1.99322 0.00000 0.00000 0.00001 0.00001 1.99323 A11 1.56394 0.00000 0.00000 -0.00003 -0.00003 1.56392 A12 1.57239 0.00000 0.00000 -0.00010 -0.00010 1.57229 A13 1.52550 0.00000 0.00000 -0.00003 -0.00003 1.52546 A14 1.78155 -0.00001 0.00000 -0.00014 -0.00014 1.78141 A15 1.74398 0.00000 0.00000 -0.00001 -0.00001 1.74396 A16 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A17 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A18 2.11103 0.00001 0.00000 0.00005 0.00005 2.11108 A19 1.78144 -0.00001 0.00000 -0.00006 -0.00006 1.78137 A20 1.52508 0.00000 0.00000 0.00003 0.00003 1.52511 A21 1.74413 0.00000 0.00000 -0.00006 -0.00006 1.74407 A22 1.97858 0.00000 0.00000 0.00005 0.00005 1.97863 A23 2.11103 0.00000 0.00000 0.00007 0.00007 2.11110 A24 2.12537 0.00000 0.00000 -0.00008 -0.00008 2.12529 A25 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10685 A26 2.09684 0.00000 0.00000 0.00003 0.00003 2.09687 A27 2.06543 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10696 0.00000 0.00000 -0.00010 -0.00010 2.10686 A29 2.09680 0.00000 0.00000 0.00005 0.00005 2.09685 A30 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 D1 -2.71376 -0.00001 0.00000 -0.00025 -0.00025 -2.71401 D2 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D3 1.78904 0.00000 0.00000 -0.00017 -0.00017 1.78887 D4 0.00067 0.00000 0.00000 -0.00011 -0.00011 0.00057 D5 2.71459 0.00001 0.00000 0.00014 0.00014 2.71473 D6 -1.77972 0.00000 0.00000 -0.00003 -0.00003 -1.77974 D7 1.78129 -0.00001 0.00000 -0.00023 -0.00023 1.78106 D8 -1.78798 0.00001 0.00000 0.00002 0.00002 -1.78796 D9 0.00090 0.00000 0.00000 -0.00015 -0.00015 0.00075 D10 0.94269 0.00000 0.00000 0.00027 0.00027 0.94295 D11 2.92084 0.00000 0.00000 0.00032 0.00032 2.92116 D12 -1.23632 0.00000 0.00000 0.00024 0.00024 -1.23608 D13 -1.05066 0.00000 0.00000 0.00030 0.00030 -1.05036 D14 0.92749 0.00001 0.00000 0.00036 0.00036 0.92785 D15 3.05351 0.00000 0.00000 0.00028 0.00028 3.05379 D16 3.08688 0.00000 0.00000 0.00032 0.00032 3.08720 D17 -1.21816 0.00001 0.00000 0.00037 0.00037 -1.21778 D18 0.90787 0.00001 0.00000 0.00029 0.00029 0.90816 D19 1.21649 0.00000 0.00000 0.00000 0.00000 1.21648 D20 -3.08846 0.00000 0.00000 0.00001 0.00001 -3.08844 D21 -0.90947 0.00000 0.00000 0.00001 0.00001 -0.90945 D22 -0.92909 0.00000 0.00000 -0.00002 -0.00002 -0.92910 D23 1.04915 0.00000 0.00000 0.00000 0.00000 1.04915 D24 -3.05504 0.00000 0.00000 0.00000 0.00000 -3.05504 D25 -2.92230 0.00000 0.00000 -0.00003 -0.00003 -2.92233 D26 -0.94406 0.00000 0.00000 -0.00001 -0.00001 -0.94407 D27 1.23493 0.00000 0.00000 -0.00001 -0.00001 1.23492 D28 1.04072 0.00001 0.00000 0.00012 0.00012 1.04084 D29 -1.91875 0.00001 0.00000 0.00014 0.00014 -1.91861 D30 -0.58436 0.00001 0.00000 0.00017 0.00017 -0.58419 D31 2.73936 0.00001 0.00000 0.00020 0.00020 2.73955 D32 2.97182 0.00000 0.00000 -0.00004 -0.00004 2.97177 D33 0.01235 0.00000 0.00000 -0.00001 -0.00001 0.01233 D34 -1.04036 -0.00001 0.00000 -0.00019 -0.00019 -1.04054 D35 1.91915 -0.00001 0.00000 -0.00019 -0.00019 1.91896 D36 -2.97142 0.00000 0.00000 -0.00009 -0.00009 -2.97152 D37 -0.01192 0.00000 0.00000 -0.00010 -0.00010 -0.01201 D38 0.58435 0.00000 0.00000 -0.00021 -0.00021 0.58414 D39 -2.73933 0.00000 0.00000 -0.00021 -0.00021 -2.73955 D40 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D41 -2.96265 0.00000 0.00000 0.00003 0.00003 -2.96263 D42 2.96274 0.00000 0.00000 0.00000 0.00000 2.96274 D43 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.177788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,10) 2.115 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3798 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4111 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6495 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0583 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.8986 -DE/DX = 0.0 ! ! A5 A(3,1,10) 89.6202 -DE/DX = 0.0 ! ! A6 A(4,1,10) 109.8887 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8992 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6463 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8925 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2029 -DE/DX = 0.0 ! ! A11 A(5,4,7) 89.6074 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.0912 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.4047 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0753 -DE/DX = 0.0 ! ! A15 A(4,7,13) 99.9225 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3639 -DE/DX = 0.0 ! ! A17 A(8,7,13) 121.7669 -DE/DX = 0.0 ! ! A18 A(9,7,13) 120.9533 -DE/DX = 0.0 ! ! A19 A(1,10,11) 102.0688 -DE/DX = 0.0 ! ! A20 A(1,10,12) 87.3808 -DE/DX = 0.0 ! ! A21 A(1,10,14) 99.9314 -DE/DX = 0.0 ! ! A22 A(11,10,12) 113.3642 -DE/DX = 0.0 ! ! A23 A(11,10,14) 120.9532 -DE/DX = 0.0 ! ! A24 A(12,10,14) 121.7747 -DE/DX = 0.0 ! ! A25 A(7,13,14) 120.7159 -DE/DX = 0.0 ! ! A26 A(7,13,15) 120.14 -DE/DX = 0.0 ! ! A27 A(14,13,15) 118.3405 -DE/DX = 0.0 ! ! A28 A(10,14,13) 120.7199 -DE/DX = 0.0 ! ! A29 A(10,14,16) 120.1377 -DE/DX = 0.0 ! ! A30 A(13,14,16) 118.3392 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.4869 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.009 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.5042 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0385 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5344 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -101.9704 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 102.0606 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -102.4435 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) 0.0517 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 54.012 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 167.3517 -DE/DX = 0.0 ! ! D12 D(2,1,10,14) -70.8359 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -60.1986 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) 53.141 -DE/DX = 0.0 ! ! D15 D(3,1,10,14) 174.9535 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 176.8652 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -69.7952 -DE/DX = 0.0 ! ! D18 D(4,1,10,14) 52.0172 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 69.6997 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -176.9556 -DE/DX = 0.0 ! ! D21 D(1,4,7,13) -52.1086 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -53.2327 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 60.112 -DE/DX = 0.0 ! ! D24 D(5,4,7,13) -175.041 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -167.4356 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -54.0909 -DE/DX = 0.0 ! ! D27 D(6,4,7,13) 70.7562 -DE/DX = 0.0 ! ! D28 D(4,7,13,14) 59.6288 -DE/DX = 0.0 ! ! D29 D(4,7,13,15) -109.9363 -DE/DX = 0.0 ! ! D30 D(8,7,13,14) -33.4812 -DE/DX = 0.0 ! ! D31 D(8,7,13,15) 156.9536 -DE/DX = 0.0 ! ! D32 D(9,7,13,14) 170.2726 -DE/DX = 0.0 ! ! D33 D(9,7,13,15) 0.7074 -DE/DX = 0.0 ! ! D34 D(1,10,14,13) -59.608 -DE/DX = 0.0 ! ! D35 D(1,10,14,16) 109.9591 -DE/DX = 0.0 ! ! D36 D(11,10,14,13) -170.25 -DE/DX = 0.0 ! ! D37 D(11,10,14,16) -0.6828 -DE/DX = 0.0 ! ! D38 D(12,10,14,13) 33.4807 -DE/DX = 0.0 ! ! D39 D(12,10,14,16) -156.9522 -DE/DX = 0.0 ! ! D40 D(7,13,14,10) 0.0034 -DE/DX = 0.0 ! ! D41 D(7,13,14,16) -169.7474 -DE/DX = 0.0 ! ! D42 D(15,13,14,10) 169.7524 -DE/DX = 0.0 ! ! D43 D(15,13,14,16) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456491 -0.691300 -0.253709 2 1 0 1.292968 -1.243909 -1.170994 3 1 0 1.983754 -1.247058 0.511511 4 6 0 1.456579 0.690439 -0.254269 5 1 0 1.984421 1.246758 0.510137 6 1 0 1.292973 1.242286 -1.172028 7 6 0 -0.379025 1.410379 0.509829 8 1 0 -0.063571 1.040234 1.480364 9 1 0 -0.265175 2.480801 0.401149 10 6 0 -0.380265 -1.410380 0.509470 11 1 0 -0.267078 -2.480809 0.400212 12 1 0 -0.064464 -1.040940 1.480131 13 6 0 -1.259987 0.706081 -0.284938 14 6 0 -1.260565 -0.705066 -0.285127 15 1 0 -1.846104 1.223701 -1.043829 16 1 0 -1.847096 -1.221982 -1.044187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082790 1.818796 0.000000 4 C 1.381739 2.146825 2.149006 0.000000 5 H 2.149009 3.083461 2.493816 1.082786 0.000000 6 H 2.146812 2.486195 3.083556 1.083321 1.818736 7 C 2.892951 3.558928 3.555939 2.114616 2.369103 8 H 2.883714 3.753293 3.218994 2.332845 2.275580 9 H 3.668133 4.332771 4.355088 2.568931 2.568156 10 C 2.114992 2.377263 2.369655 2.893222 3.556982 11 H 2.569172 2.536208 2.569197 3.668263 4.356155 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054980 3.332437 3.869230 2.716784 3.383882 14 C 2.717273 2.756019 3.384375 3.054711 3.869366 15 H 3.898545 3.994877 4.815760 3.437366 4.133795 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377494 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537052 1.081932 1.811238 0.000000 10 C 3.558623 2.820759 2.654890 3.894389 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081927 12 H 3.753625 2.655071 2.081174 3.688787 1.085541 13 C 2.755367 1.379777 2.158555 2.147090 2.425779 14 C 3.331566 2.425732 2.756052 3.407569 1.379775 15 H 3.141749 2.144999 3.095583 2.483465 3.391136 16 H 3.993619 3.391095 3.830397 4.278092 2.144980 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407575 2.756234 0.000000 14 C 2.147084 2.158612 1.411147 0.000000 15 H 4.278080 3.830563 1.089669 2.153747 0.000000 16 H 2.483423 3.095599 2.153737 1.089676 2.445683 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 -1.456493 0.691297 -0.253709 2 1 0 -1.292971 1.243906 -1.170994 3 1 0 -1.983757 1.247053 0.511511 4 6 0 -1.456578 -0.690442 -0.254269 5 1 0 -1.984418 -1.246763 0.510137 6 1 0 -1.292970 -1.242289 -1.172028 7 6 0 0.379028 -1.410378 0.509829 8 1 0 0.063573 -1.040234 1.480364 9 1 0 0.265181 -2.480800 0.401149 10 6 0 0.380262 1.410381 0.509470 11 1 0 0.267072 2.480810 0.400212 12 1 0 0.064462 1.040940 1.480131 13 6 0 1.259989 -0.706078 -0.284938 14 6 0 1.260563 0.705069 -0.285127 15 1 0 1.846107 -1.223697 -1.043829 16 1 0 1.847093 1.221986 -1.044187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988807 3.8659807 2.4553927 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C6H10|DK1814|02-Feb-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine,pop=full g fprint||Title Card Required||0,1|C,1.456491,-0.6913,-0.253709|H,1.2929 68,-1.243909,-1.170994|H,1.983754,-1.247058,0.511511|C,1.456579,0.6904 39,-0.254269|H,1.984421,1.246758,0.510137|H,1.292973,1.242286,-1.17202 8|C,-0.379025,1.410379,0.509829|H,-0.063571,1.040234,1.480364|H,-0.265 175,2.480801,0.401149|C,-0.380265,-1.41038,0.50947|H,-0.267078,-2.4808 09,0.400212|H,-0.064464,-1.04094,1.480131|C,-1.259987,0.706081,-0.2849 38|C,-1.260565,-0.705066,-0.285127|H,-1.846104,1.223701,-1.043829|H,-1 .847096,-1.221982,-1.044187||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=2.717e-009|RMSF=1.225e-005|Dipole=0.2091029,0.0000864,0.05 81307|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:00:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex1TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.456491,-0.6913,-0.253709 H,0,1.292968,-1.243909,-1.170994 H,0,1.983754,-1.247058,0.511511 C,0,1.456579,0.690439,-0.254269 H,0,1.984421,1.246758,0.510137 H,0,1.292973,1.242286,-1.172028 C,0,-0.379025,1.410379,0.509829 H,0,-0.063571,1.040234,1.480364 H,0,-0.265175,2.480801,0.401149 C,0,-0.380265,-1.41038,0.50947 H,0,-0.267078,-2.480809,0.400212 H,0,-0.064464,-1.04094,1.480131 C,0,-1.259987,0.706081,-0.284938 C,0,-1.260565,-0.705066,-0.285127 H,0,-1.846104,1.223701,-1.043829 H,0,-1.847096,-1.221982,-1.044187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.115 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2105 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6495 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0583 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.8986 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 89.6202 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 109.8887 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8992 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6463 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8925 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2029 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 89.6074 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 90.0912 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.4047 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.0753 calculate D2E/DX2 analytically ! ! A15 A(4,7,13) 99.9225 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3639 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 121.7669 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 120.9533 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 102.0688 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 87.3808 calculate D2E/DX2 analytically ! ! A21 A(1,10,14) 99.9314 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 113.3642 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 120.9532 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 121.7747 calculate D2E/DX2 analytically ! ! A25 A(7,13,14) 120.7159 calculate D2E/DX2 analytically ! ! A26 A(7,13,15) 120.14 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 118.3405 calculate D2E/DX2 analytically ! ! A28 A(10,14,13) 120.7199 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 120.1377 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 118.3392 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.4869 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.009 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 102.5042 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0385 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5344 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -101.9704 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 102.0606 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -102.4435 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,7) 0.0517 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) 54.012 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,12) 167.3517 calculate D2E/DX2 analytically ! ! D12 D(2,1,10,14) -70.8359 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,11) -60.1986 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,12) 53.141 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,14) 174.9535 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 176.8652 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,12) -69.7952 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,14) 52.0172 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) 69.6997 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) -176.9556 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,13) -52.1086 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) -53.2327 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 60.112 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,13) -175.041 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -167.4356 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -54.0909 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,13) 70.7562 calculate D2E/DX2 analytically ! ! D28 D(4,7,13,14) 59.6288 calculate D2E/DX2 analytically ! ! D29 D(4,7,13,15) -109.9363 calculate D2E/DX2 analytically ! ! D30 D(8,7,13,14) -33.4812 calculate D2E/DX2 analytically ! ! D31 D(8,7,13,15) 156.9536 calculate D2E/DX2 analytically ! ! D32 D(9,7,13,14) 170.2726 calculate D2E/DX2 analytically ! ! D33 D(9,7,13,15) 0.7074 calculate D2E/DX2 analytically ! ! D34 D(1,10,14,13) -59.608 calculate D2E/DX2 analytically ! ! D35 D(1,10,14,16) 109.9591 calculate D2E/DX2 analytically ! ! D36 D(11,10,14,13) -170.25 calculate D2E/DX2 analytically ! ! D37 D(11,10,14,16) -0.6828 calculate D2E/DX2 analytically ! ! D38 D(12,10,14,13) 33.4807 calculate D2E/DX2 analytically ! ! D39 D(12,10,14,16) -156.9522 calculate D2E/DX2 analytically ! ! D40 D(7,13,14,10) 0.0034 calculate D2E/DX2 analytically ! ! D41 D(7,13,14,16) -169.7474 calculate D2E/DX2 analytically ! ! D42 D(15,13,14,10) 169.7524 calculate D2E/DX2 analytically ! ! D43 D(15,13,14,16) 0.0016 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456491 -0.691300 -0.253709 2 1 0 1.292968 -1.243909 -1.170994 3 1 0 1.983754 -1.247058 0.511511 4 6 0 1.456579 0.690439 -0.254269 5 1 0 1.984421 1.246758 0.510137 6 1 0 1.292973 1.242286 -1.172028 7 6 0 -0.379025 1.410379 0.509829 8 1 0 -0.063571 1.040234 1.480364 9 1 0 -0.265175 2.480801 0.401149 10 6 0 -0.380265 -1.410380 0.509470 11 1 0 -0.267078 -2.480809 0.400212 12 1 0 -0.064464 -1.040940 1.480131 13 6 0 -1.259987 0.706081 -0.284938 14 6 0 -1.260565 -0.705066 -0.285127 15 1 0 -1.846104 1.223701 -1.043829 16 1 0 -1.847096 -1.221982 -1.044187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082790 1.818796 0.000000 4 C 1.381739 2.146825 2.149006 0.000000 5 H 2.149009 3.083461 2.493816 1.082786 0.000000 6 H 2.146812 2.486195 3.083556 1.083321 1.818736 7 C 2.892951 3.558928 3.555939 2.114616 2.369103 8 H 2.883714 3.753293 3.218994 2.332845 2.275580 9 H 3.668133 4.332771 4.355088 2.568931 2.568156 10 C 2.114992 2.377263 2.369655 2.893222 3.556982 11 H 2.569172 2.536208 2.569197 3.668263 4.356155 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054980 3.332437 3.869230 2.716784 3.383882 14 C 2.717273 2.756019 3.384375 3.054711 3.869366 15 H 3.898545 3.994877 4.815760 3.437366 4.133795 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377494 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537052 1.081932 1.811238 0.000000 10 C 3.558623 2.820759 2.654890 3.894389 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081927 12 H 3.753625 2.655071 2.081174 3.688787 1.085541 13 C 2.755367 1.379777 2.158555 2.147090 2.425779 14 C 3.331566 2.425732 2.756052 3.407569 1.379775 15 H 3.141749 2.144999 3.095583 2.483465 3.391136 16 H 3.993619 3.391095 3.830397 4.278092 2.144980 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407575 2.756234 0.000000 14 C 2.147084 2.158612 1.411147 0.000000 15 H 4.278080 3.830563 1.089669 2.153747 0.000000 16 H 2.483423 3.095599 2.153737 1.089676 2.445683 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 -1.456493 0.691297 -0.253709 2 1 0 -1.292971 1.243906 -1.170994 3 1 0 -1.983757 1.247053 0.511511 4 6 0 -1.456578 -0.690442 -0.254269 5 1 0 -1.984418 -1.246763 0.510137 6 1 0 -1.292970 -1.242289 -1.172028 7 6 0 0.379028 -1.410378 0.509829 8 1 0 0.063573 -1.040234 1.480364 9 1 0 0.265181 -2.480800 0.401149 10 6 0 0.380262 1.410381 0.509470 11 1 0 0.267072 2.480810 0.400212 12 1 0 0.064462 1.040940 1.480131 13 6 0 1.259989 -0.706078 -0.284938 14 6 0 1.260563 0.705069 -0.285127 15 1 0 1.846107 -1.223697 -1.043829 16 1 0 1.847093 1.221986 -1.044187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988807 3.8659807 2.4553927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752372248475 1.306361398936 -0.479440609610 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 -2.443360943508 2.350641772201 -2.212858045414 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 -3.748757313506 2.356589542863 0.966615621796 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 -2.752532589794 -1.304746898563 -0.480498856245 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 -3.750007013778 -2.356039725808 0.964019138090 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 H6 Shell 6 S 6 bf 12 - 12 -2.443359677922 -2.347585890758 -2.214812022236 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 C7 Shell 7 SP 6 bf 13 - 16 0.716259361196 -2.665228420165 0.963437102441 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 H8 Shell 8 S 6 bf 17 - 17 0.120136098541 -1.965757100153 2.797482454821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.501118653933 -4.688033337410 0.758061666319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 0.718590465587 2.665233582038 0.962758690759 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 H11 Shell 11 S 6 bf 23 - 23 0.504693420788 4.688050748954 0.756290992932 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 H12 Shell 12 S 6 bf 24 - 24 0.121814655192 1.967091798567 2.797042148632 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 C13 Shell 13 SP 6 bf 25 - 28 2.381033239510 -1.334294287738 -0.538454867014 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 C14 Shell 14 SP 6 bf 29 - 32 2.382119419901 1.332387077989 -0.538812025253 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 3.488636082011 -2.312451802778 -1.972551021726 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 3.490500150704 2.309219279339 -1.973227543681 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 144.0444020411 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex1TS.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) = 0.112860211448 A.U. after 2 cycles NFock= 1 Conv=0.54D-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=8.91D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=2.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.32D-09 Max=9.98D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 1 1 C 1S 0.27707 0.50613 0.11949 -0.12792 0.40903 2 1PX 0.04590 -0.04486 0.03281 0.05739 -0.03691 3 1PY -0.06290 -0.14403 0.08508 0.08313 0.27844 4 1PZ 0.01252 -0.00516 0.01092 0.06218 -0.00308 5 2 H 1S 0.11893 0.19662 0.08214 -0.05935 0.27199 6 3 H 1S 0.11322 0.21065 0.07936 -0.01901 0.28970 7 4 C 1S 0.27713 0.50618 -0.11916 -0.12799 -0.40899 8 1PX 0.04592 -0.04486 -0.03282 0.05737 0.03700 9 1PY 0.06285 0.14401 0.08521 -0.08314 0.27845 10 1PZ 0.01259 -0.00505 -0.01093 0.06218 0.00332 11 5 H 1S 0.11324 0.21070 -0.07926 -0.01905 -0.28971 12 6 H 1S 0.11896 0.19664 -0.08197 -0.05944 -0.27195 13 7 C 1S 0.34939 -0.08924 -0.47057 0.36871 0.04127 14 1PX 0.04151 -0.11784 -0.05608 -0.05849 0.16479 15 1PY 0.09842 -0.03977 0.01114 -0.08494 0.02303 16 1PZ -0.05786 0.03545 0.05755 0.12102 -0.05064 17 8 H 1S 0.16153 -0.00773 -0.17523 0.23628 -0.03396 18 9 H 1S 0.12147 -0.01627 -0.22679 0.21654 -0.00738 19 10 C 1S 0.34929 -0.08952 0.47061 0.36868 -0.04135 20 1PX 0.04143 -0.11780 0.05601 -0.05847 -0.16474 21 1PY -0.09847 0.03987 0.01107 0.08502 0.02311 22 1PZ -0.05781 0.03549 -0.05754 0.12098 0.05073 23 11 H 1S 0.12143 -0.01639 0.22681 0.21652 0.00730 24 12 H 1S 0.16149 -0.00782 0.17529 0.23628 0.03402 25 13 C 1S 0.42078 -0.30397 -0.28789 -0.26961 0.18321 26 1PX -0.08916 -0.01588 0.08319 -0.14999 0.01602 27 1PY 0.06852 -0.06947 0.20460 -0.20390 -0.12108 28 1PZ 0.05897 -0.01160 -0.06471 0.17738 0.00872 29 14 C 1S 0.42073 -0.30412 0.28780 -0.26964 -0.18313 30 1PX -0.08918 -0.01577 -0.08303 -0.14982 -0.01605 31 1PY -0.06846 0.06937 0.20472 0.20405 -0.12117 32 1PZ 0.05898 -0.01165 0.06467 0.17732 -0.00868 33 15 H 1S 0.13873 -0.12360 -0.13521 -0.18305 0.11911 34 16 H 1S 0.13872 -0.12367 0.13517 -0.18306 -0.11908 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14380 -0.01044 -0.00308 -0.02077 -0.02203 2 1PX -0.03190 0.00562 -0.20015 0.10983 -0.11571 3 1PY 0.09362 -0.09577 0.04446 0.19093 0.56139 4 1PZ -0.04949 0.13636 0.42626 -0.22192 0.03016 5 2 H 1S 0.12460 -0.11925 -0.24213 0.19872 0.17008 6 3 H 1S 0.07773 0.02121 0.28217 -0.07455 0.25524 7 4 C 1S -0.14379 -0.01028 -0.00301 -0.02072 -0.02212 8 1PX 0.03178 0.00562 -0.20027 0.10976 -0.11582 9 1PY 0.09370 0.09556 -0.04483 -0.19079 -0.56136 10 1PZ 0.04994 0.13631 0.42614 -0.22199 0.02962 11 5 H 1S -0.07758 0.02121 0.28218 -0.07445 0.25518 12 6 H 1S -0.12486 -0.11905 -0.24207 0.19871 0.17005 13 7 C 1S 0.23976 -0.06014 -0.00931 -0.00418 -0.02879 14 1PX -0.14996 -0.01539 -0.08315 -0.24094 0.00974 15 1PY -0.11900 0.34629 -0.09873 -0.04806 0.04862 16 1PZ 0.25312 0.15522 0.15867 0.30685 -0.14806 17 8 H 1S 0.24401 0.14797 0.10449 0.23689 -0.10550 18 9 H 1S 0.18732 -0.26318 0.05771 0.03527 -0.03360 19 10 C 1S -0.23982 -0.05998 -0.00913 -0.00425 -0.02874 20 1PX 0.14987 -0.01568 -0.08300 -0.24093 0.00983 21 1PY -0.11938 -0.34611 0.09881 0.04837 -0.04949 22 1PZ -0.25292 0.15553 0.15886 0.30679 -0.14772 23 11 H 1S -0.18745 -0.26305 0.05773 0.03524 -0.03418 24 12 H 1S -0.24391 0.14811 0.10471 0.23684 -0.10511 25 13 C 1S -0.28060 -0.00128 0.02510 -0.01991 0.01970 26 1PX -0.07039 -0.13016 0.20770 0.18660 -0.14021 27 1PY 0.16676 0.29728 0.03781 0.28606 0.05527 28 1PZ 0.11742 0.23157 -0.13236 -0.16006 0.07069 29 14 C 1S 0.28063 -0.00141 0.02499 -0.01985 0.01986 30 1PX 0.07055 -0.13043 0.20759 0.18641 -0.14037 31 1PY 0.16649 -0.29718 -0.03809 -0.28622 -0.05512 32 1PZ -0.11736 0.23174 -0.13221 -0.16007 0.07096 33 15 H 1S -0.25965 -0.24386 0.13840 0.04716 -0.10216 34 16 H 1S 0.25957 -0.24400 0.13822 0.04727 -0.10224 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02236 0.01001 -0.00103 0.00357 -0.00035 2 1PX 0.00018 -0.30249 -0.12057 -0.16838 0.15869 3 1PY -0.00306 0.03424 -0.00172 -0.10860 -0.00080 4 1PZ -0.04535 -0.19099 0.26877 -0.04960 -0.37576 5 2 H 1S 0.02458 0.09279 -0.19922 -0.03109 0.27942 6 3 H 1S -0.03473 0.02375 0.20551 -0.00905 -0.28246 7 4 C 1S 0.02231 0.01002 0.00116 0.00355 0.00033 8 1PX -0.00036 -0.30393 0.11768 -0.16862 -0.15840 9 1PY -0.00398 -0.03403 -0.00195 0.10866 -0.00113 10 1PZ 0.04564 -0.18804 -0.27075 -0.04900 0.37589 11 5 H 1S 0.03522 0.02621 -0.20527 -0.00859 0.28241 12 6 H 1S -0.02443 0.09056 0.20026 -0.03151 -0.27950 13 7 C 1S 0.05069 -0.00732 0.05266 0.00575 0.01052 14 1PX 0.08753 0.31236 0.11558 0.07446 0.10581 15 1PY 0.48470 0.04649 -0.01099 -0.33004 -0.05650 16 1PZ 0.11743 0.22799 -0.29341 -0.03776 -0.23668 17 8 H 1S 0.18660 0.09243 -0.19985 -0.15885 -0.18428 18 9 H 1S -0.34736 -0.08535 0.05315 0.26981 0.06220 19 10 C 1S -0.05074 -0.00674 -0.05275 0.00569 -0.01052 20 1PX -0.08732 0.31341 -0.11210 0.07416 -0.10615 21 1PY 0.48470 -0.04634 -0.01163 0.32976 -0.05724 22 1PZ -0.11796 0.22466 0.29602 -0.03697 0.23671 23 11 H 1S 0.34738 -0.08464 -0.05440 0.26956 -0.06293 24 12 H 1S -0.18679 0.09013 0.20108 -0.15809 0.18465 25 13 C 1S 0.06371 0.02346 -0.06549 0.04690 -0.02033 26 1PX -0.14293 0.28587 -0.24965 0.04216 -0.14728 27 1PY 0.00421 -0.18508 0.02422 0.38706 -0.00577 28 1PZ 0.20126 0.27518 0.20809 0.19873 0.13723 29 14 C 1S -0.06369 0.02269 0.06566 0.04702 0.02024 30 1PX 0.14260 0.28334 0.25285 0.04249 0.14704 31 1PY 0.00386 0.18463 0.02657 -0.38704 -0.00500 32 1PZ -0.20131 0.27722 -0.20531 0.19817 -0.13780 33 15 H 1S -0.12698 0.05594 -0.27219 -0.22285 -0.16161 34 16 H 1S 0.12681 0.05303 0.27313 -0.22209 0.16215 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.02628 0.07485 0.04544 -0.07002 -0.05846 2 1PX -0.21338 0.47950 0.21486 -0.48693 -0.34846 3 1PY 0.02371 0.09968 0.04221 -0.07009 -0.05620 4 1PZ -0.10718 0.18675 0.09107 -0.19682 -0.14636 5 2 H 1S 0.07593 0.02283 0.04273 0.03138 0.00199 6 3 H 1S 0.05220 0.00955 0.04842 0.04308 -0.00079 7 4 C 1S -0.02483 0.07541 0.04526 0.07023 0.05853 8 1PX 0.22245 0.47509 0.21329 0.48743 0.34849 9 1PY 0.02167 -0.10038 -0.04211 -0.07052 -0.05643 10 1PZ 0.11068 0.18480 0.09057 0.19718 0.14655 11 5 H 1S -0.05214 0.01064 0.04866 -0.04305 0.00076 12 6 H 1S -0.07541 0.02417 0.04275 -0.03121 -0.00193 13 7 C 1S 0.05714 -0.04504 -0.08130 -0.01831 -0.04930 14 1PX -0.46751 0.03973 0.47973 -0.02957 0.34800 15 1PY 0.15974 -0.03983 -0.14476 -0.00662 -0.09830 16 1PZ -0.26482 -0.03995 0.28371 -0.02112 0.18000 17 8 H 1S 0.00568 -0.09712 0.01214 -0.07275 0.01734 18 9 H 1S -0.04122 0.00913 0.00713 -0.00185 -0.02126 19 10 C 1S -0.05793 -0.04391 -0.08130 0.01809 0.04924 20 1PX 0.46844 0.03081 0.47988 0.03095 -0.34792 21 1PY 0.16033 0.03674 0.14459 -0.00621 -0.09810 22 1PZ 0.26399 -0.04506 0.28360 0.02198 -0.17984 23 11 H 1S 0.04141 0.00838 0.00708 0.00183 0.02129 24 12 H 1S -0.00757 -0.09701 0.01193 0.07278 -0.01734 25 13 C 1S 0.00055 0.00636 -0.00425 0.01675 -0.05368 26 1PX -0.20320 0.34371 -0.22932 0.34327 -0.30366 27 1PY 0.03515 -0.02224 0.04743 -0.00931 0.00296 28 1PZ -0.25127 0.29911 -0.20946 0.29225 -0.29861 29 14 C 1S -0.00043 0.00637 -0.00423 -0.01678 0.05365 30 1PX 0.20992 0.33972 -0.22850 -0.34387 0.30367 31 1PY 0.03540 0.02137 -0.04725 -0.00924 0.00278 32 1PZ 0.25706 0.29420 -0.20870 -0.29281 0.29855 33 15 H 1S 0.05365 -0.00717 -0.03353 -0.01101 0.00099 34 16 H 1S -0.05383 -0.00615 -0.03358 0.01092 -0.00099 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00308 -0.20494 -0.02639 -0.01624 2 1PX -0.00023 0.01139 -0.06933 0.17153 -0.00052 3 1PY 0.02359 0.00198 0.62763 -0.01684 -0.01611 4 1PZ -0.00051 -0.00452 -0.02298 -0.39946 0.04772 5 2 H 1S -0.00331 -0.00750 -0.16415 -0.36675 0.06335 6 3 H 1S -0.00905 0.00531 -0.16836 0.41124 -0.02806 7 4 C 1S 0.01088 0.00311 0.20527 -0.02352 -0.01612 8 1PX 0.00024 0.01145 0.06706 0.17280 -0.00055 9 1PY 0.02359 -0.00175 0.62731 0.02581 0.01627 10 1PZ 0.00048 -0.00452 0.02905 -0.39912 0.04783 11 5 H 1S 0.00909 0.00542 0.16268 0.41362 -0.02808 12 6 H 1S 0.00326 -0.00742 0.16921 -0.36460 0.06343 13 7 C 1S 0.03956 -0.14409 -0.02902 -0.01893 -0.14517 14 1PX 0.13010 -0.22028 -0.00095 -0.00927 -0.10940 15 1PY 0.22591 -0.08917 0.00230 -0.04004 -0.40398 16 1PZ -0.02704 0.31189 -0.00547 -0.01827 -0.07994 17 8 H 1S -0.07519 -0.20586 0.01929 0.03877 0.28602 18 9 H 1S 0.24695 0.04563 0.02682 -0.02810 -0.29838 19 10 C 1S -0.03949 -0.14406 0.02938 -0.01845 -0.14530 20 1PX -0.12987 -0.22016 0.00116 -0.00916 -0.10924 21 1PY 0.22591 0.08957 0.00158 0.04008 0.40402 22 1PZ 0.02684 0.31175 0.00566 -0.01837 -0.07993 23 11 H 1S -0.24691 0.04550 -0.02633 -0.02851 -0.29829 24 12 H 1S 0.07521 -0.20571 -0.01988 0.03858 0.28592 25 13 C 1S 0.14343 0.07219 -0.00646 0.02412 0.24193 26 1PX 0.05740 -0.29681 0.00671 -0.00120 -0.07224 27 1PY 0.56923 -0.06204 -0.03689 -0.01756 -0.15059 28 1PZ -0.04747 0.29520 0.00623 0.00467 0.06960 29 14 C 1S -0.14350 0.07210 0.00607 0.02414 0.24206 30 1PX -0.05680 -0.29668 -0.00658 -0.00118 -0.07221 31 1PY 0.56925 0.06252 -0.03715 0.01695 0.15083 32 1PZ 0.04722 0.29516 -0.00642 0.00453 0.06966 33 15 H 1S 0.11071 0.31080 -0.01442 -0.02090 -0.16615 34 16 H 1S -0.11077 0.31074 0.01459 -0.02069 -0.16621 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22902 0.23497 0.23825 1 1 C 1S 0.00707 0.08886 0.09937 -0.47069 0.02708 2 1PX -0.01922 -0.03844 -0.02248 0.13199 0.00489 3 1PY -0.00763 -0.02380 0.06793 0.03124 -0.04019 4 1PZ -0.00268 0.01451 -0.01958 -0.06247 -0.02909 5 2 H 1S -0.00429 -0.03588 -0.10368 0.25280 -0.01901 6 3 H 1S -0.00316 -0.07153 -0.07829 0.40769 0.02295 7 4 C 1S -0.00713 -0.08888 0.09905 0.47089 -0.02684 8 1PX 0.01917 0.03848 -0.02251 -0.13210 -0.00495 9 1PY -0.00759 -0.02379 -0.06790 0.03106 -0.04039 10 1PZ 0.00285 -0.01452 -0.01959 0.06238 0.02905 11 5 H 1S 0.00306 0.07158 -0.07813 -0.40786 -0.02319 12 6 H 1S 0.00452 0.03589 -0.10339 -0.25303 0.01880 13 7 C 1S -0.21338 -0.16688 0.39976 0.00842 -0.18667 14 1PX -0.23211 0.01939 -0.04585 0.01080 0.05077 15 1PY -0.03885 -0.11594 -0.14271 -0.01529 0.36978 16 1PZ 0.34131 -0.15137 0.14482 0.01119 0.00802 17 8 H 1S -0.20126 0.31435 -0.32126 0.00295 0.02448 18 9 H 1S 0.14832 -0.00149 -0.38452 -0.00013 0.43433 19 10 C 1S 0.21340 0.16663 0.39963 -0.00825 0.18671 20 1PX 0.23198 -0.01949 -0.04580 -0.01074 -0.05079 21 1PY -0.03905 -0.11591 0.14252 -0.01518 0.36970 22 1PZ -0.34135 0.15136 0.14481 -0.01119 -0.00770 23 11 H 1S -0.14848 0.00171 -0.38418 -0.00006 -0.43423 24 12 H 1S 0.20133 -0.31417 -0.32135 -0.00302 -0.02495 25 13 C 1S 0.35249 0.34018 -0.00625 0.07355 -0.15094 26 1PX -0.24860 0.13170 0.05834 0.04255 0.07861 27 1PY -0.03113 0.05532 0.03333 -0.00480 -0.28473 28 1PZ 0.17381 -0.15560 -0.08054 -0.07037 -0.10173 29 14 C 1S -0.35230 -0.34017 -0.00649 -0.07370 0.15154 30 1PX 0.24866 -0.13173 0.05824 -0.04261 -0.07867 31 1PY -0.03125 0.05549 -0.03317 -0.00489 -0.28417 32 1PZ -0.17392 0.15568 -0.08044 0.07042 0.10153 33 15 H 1S -0.04854 -0.39968 -0.05173 -0.11408 -0.11079 34 16 H 1S 0.04823 0.39977 -0.05156 0.11431 0.10997 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04504 0.10445 -0.36022 0.06501 2 1PX 0.00379 0.16439 0.05079 0.01034 3 1PY -0.03329 -0.00754 -0.27290 0.01632 4 1PZ 0.00736 -0.45082 0.05141 0.00106 5 2 H 1S 0.04558 -0.42306 0.37810 -0.05695 6 3 H 1S 0.04089 0.27403 0.32901 -0.05613 7 4 C 1S -0.04530 -0.11090 -0.35815 -0.06465 8 1PX 0.00379 -0.16350 0.05376 -0.01039 9 1PY 0.03327 -0.00300 0.27292 0.01605 10 1PZ 0.00762 0.45148 0.04364 -0.00109 11 5 H 1S 0.04092 -0.26793 0.33371 0.05578 12 6 H 1S 0.04590 0.42965 0.37038 0.05658 13 7 C 1S 0.09212 -0.00039 0.10188 0.31156 14 1PX 0.12664 -0.00506 -0.04616 -0.02339 15 1PY -0.14295 -0.02417 0.01164 0.08960 16 1PZ -0.22869 -0.00990 0.05713 0.17350 17 8 H 1S 0.17211 0.01485 -0.12874 -0.38417 18 9 H 1S -0.19871 -0.02475 -0.06140 -0.10416 19 10 C 1S 0.09263 0.00205 0.10151 -0.31175 20 1PX 0.12671 0.00420 -0.04630 0.02360 21 1PY 0.14342 -0.02451 -0.01096 0.08953 22 1PZ -0.22884 0.01100 0.05686 -0.17371 23 11 H 1S -0.19962 0.02390 -0.06179 0.10426 24 12 H 1S 0.17202 -0.01716 -0.12810 0.38448 25 13 C 1S -0.29830 0.01280 0.01753 0.06276 26 1PX -0.06799 -0.00997 0.03879 0.19797 27 1PY 0.24321 0.02350 -0.01530 -0.05212 28 1PZ 0.12814 0.01375 -0.02899 -0.26122 29 14 C 1S -0.29806 -0.01238 0.01774 -0.06286 30 1PX -0.06818 0.01069 0.03828 -0.19807 31 1PY -0.24365 0.02385 0.01473 -0.05195 32 1PZ 0.12824 -0.01430 -0.02834 0.26132 33 15 H 1S 0.39630 0.01045 -0.05171 -0.28372 34 16 H 1S 0.39638 -0.01151 -0.05108 0.28387 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01111 1.02285 3 1PY 0.05839 -0.00962 1.02278 4 1PZ -0.00604 -0.03898 -0.00817 1.11574 5 2 H 1S 0.55447 0.14426 0.39681 -0.69495 0.85614 6 3 H 1S 0.55474 -0.38364 0.39836 0.59547 -0.01060 7 4 C 1S 0.30557 0.07401 -0.49433 0.03009 -0.00745 8 1PX 0.07399 0.66174 0.05157 0.22466 -0.01686 9 1PY 0.49430 -0.05201 -0.64643 -0.02047 -0.01202 10 1PZ 0.03048 0.22478 0.01973 0.19351 0.00263 11 5 H 1S -0.00971 -0.01905 0.01500 -0.01896 0.07691 12 6 H 1S -0.00744 -0.01684 0.01202 0.00266 -0.02616 13 7 C 1S -0.00427 -0.03245 -0.00090 -0.01399 0.00883 14 1PX -0.00868 0.00864 -0.02250 0.00306 -0.03343 15 1PY -0.00408 -0.00737 0.01018 -0.00282 0.01343 16 1PZ -0.01255 -0.01817 -0.01455 -0.00977 -0.01843 17 8 H 1S -0.00851 -0.05384 -0.00733 -0.01923 0.00253 18 9 H 1S 0.00903 -0.00544 -0.01367 -0.00215 -0.00233 19 10 C 1S 0.01370 0.13448 0.01938 0.04797 0.00667 20 1PX -0.10895 -0.39985 -0.08568 -0.17367 -0.01393 21 1PY -0.04820 -0.14898 -0.01728 -0.05785 -0.00271 22 1PZ -0.06665 -0.22190 -0.04983 -0.09418 -0.01082 23 11 H 1S -0.00498 -0.00257 0.00106 -0.00024 0.00620 24 12 H 1S 0.00532 0.02226 -0.00134 0.01237 0.00102 25 13 C 1S -0.00625 -0.01332 -0.00012 -0.00548 0.00161 26 1PX 0.03931 0.21622 0.02926 0.08625 -0.00247 27 1PY -0.00580 -0.02328 -0.00578 -0.01111 -0.00098 28 1PZ 0.02948 0.17263 0.02459 0.06741 -0.00103 29 14 C 1S -0.00181 -0.00221 -0.00068 0.00570 0.00072 30 1PX 0.02102 -0.00763 0.02389 0.00271 0.02827 31 1PY 0.00428 0.00050 0.00598 0.00783 0.00428 32 1PZ 0.02367 -0.01318 0.02096 0.00322 0.02083 33 15 H 1S 0.00346 0.00330 0.00007 0.00160 0.00308 34 16 H 1S 0.00421 0.02532 0.00142 0.00860 0.00669 6 7 8 9 10 6 3 H 1S 0.86256 7 4 C 1S -0.00970 1.11900 8 1PX -0.01900 -0.01110 1.02282 9 1PY -0.01499 -0.05837 0.00967 1.02275 10 1PZ -0.01897 -0.00609 -0.03904 0.00812 1.11570 11 5 H 1S -0.02605 0.55473 -0.38402 -0.39879 0.59492 12 6 H 1S 0.07693 0.55444 0.14433 -0.39623 -0.69530 13 7 C 1S 0.00896 0.01376 0.13454 -0.01949 0.04808 14 1PX -0.03434 -0.10901 -0.39960 0.08592 -0.17383 15 1PY 0.01416 0.04829 0.14913 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15 11 5 H 1S 0.86255 12 6 H 1S -0.01058 0.85615 13 7 C 1S -0.00043 0.00666 1.12398 14 1PX -0.02492 -0.01385 -0.03122 0.98518 15 1PY 0.00040 0.00271 -0.03047 -0.00290 1.08814 16 1PZ -0.01254 -0.01077 0.03544 -0.02439 0.04795 17 8 H 1S 0.00607 0.00107 0.55217 -0.24674 0.30665 18 9 H 1S 0.00681 0.00618 0.55286 -0.07297 -0.80674 19 10 C 1S 0.00898 0.00881 -0.03374 0.04135 -0.02945 20 1PX -0.03445 -0.03338 0.04141 -0.22929 0.07230 21 1PY -0.01419 -0.01339 0.02944 -0.07216 0.02695 22 1PZ -0.02081 -0.01840 0.01853 -0.12792 0.04461 23 11 H 1S -0.00198 -0.00232 0.01342 -0.01321 0.00995 24 12 H 1S 0.00584 0.00253 0.00452 -0.00085 0.01639 25 13 C 1S 0.00801 0.00072 0.29853 0.33413 0.25598 26 1PX 0.03164 0.02821 -0.36425 0.19605 -0.34417 27 1PY -0.00796 -0.00429 -0.23866 -0.30665 -0.06625 28 1PZ 0.03356 0.02077 0.25170 0.62779 0.12750 29 14 C 1S 0.00204 0.00161 -0.00276 -0.00241 -0.01312 30 1PX -0.00865 -0.00248 -0.00708 0.00222 -0.01875 31 1PY -0.00211 0.00098 0.00748 0.02566 0.01553 32 1PZ -0.00719 -0.00104 -0.01580 -0.02079 -0.00114 33 15 H 1S 0.00015 0.00670 -0.01270 -0.01420 -0.00701 34 16 H 1S 0.00248 0.00308 0.03982 0.05913 0.02666 16 17 18 19 20 16 1PZ 1.07112 17 8 H 1S 0.70768 0.85079 18 9 H 1S -0.10552 -0.00634 0.86535 19 10 C 1S 0.01852 0.00453 0.01342 1.12398 20 1PX -0.12801 -0.00088 -0.01323 -0.03118 0.98520 21 1PY -0.04458 -0.01640 -0.00995 0.03050 0.00297 22 1PZ -0.11506 0.00242 -0.00219 0.03543 -0.02439 23 11 H 1S -0.00218 0.00059 0.00220 0.55286 -0.07243 24 12 H 1S 0.00241 0.04878 0.00060 0.55219 -0.24699 25 13 C 1S -0.27035 0.00167 -0.01343 -0.00276 -0.00241 26 1PX 0.51671 0.02994 0.01605 -0.00709 0.00222 27 1PY 0.18054 0.00606 0.00250 -0.00749 -0.02565 28 1PZ 0.07697 0.00070 -0.00264 -0.01580 -0.02078 29 14 C 1S -0.00890 -0.01652 0.04892 0.29854 0.33388 30 1PX -0.01475 -0.03880 0.00305 -0.36400 0.19672 31 1PY -0.00069 0.01709 -0.06705 0.23905 0.30660 32 1PZ -0.01488 -0.03439 0.00972 0.25169 0.62759 33 15 H 1S 0.02011 0.07758 -0.01992 0.03982 0.05909 34 16 H 1S -0.02000 0.00759 -0.01274 -0.01270 -0.01418 21 22 23 24 25 21 1PY 1.08810 22 1PZ -0.04792 1.07119 23 11 H 1S 0.80673 -0.10593 0.86534 24 12 H 1S -0.30614 0.70779 -0.00634 0.85079 25 13 C 1S 0.01312 -0.00890 0.04892 -0.01652 1.10058 26 1PX 0.01876 -0.01478 0.00313 -0.03883 0.05277 27 1PY 0.01554 0.00069 0.06705 -0.01706 -0.02901 28 1PZ 0.00115 -0.01489 0.00972 -0.03440 -0.03459 29 14 C 1S -0.25636 -0.27028 -0.01343 0.00167 0.28489 30 1PX 0.34421 0.51646 0.01603 0.02994 0.01636 31 1PY -0.06689 -0.18094 -0.00252 -0.00609 -0.48756 32 1PZ -0.12795 0.07703 -0.00266 0.00068 0.03096 33 15 H 1S -0.02671 -0.02000 -0.01274 0.00758 0.56721 34 16 H 1S 0.00703 0.02011 -0.01992 0.07758 -0.01954 26 27 28 29 30 26 1PX 1.00952 27 1PY -0.02694 0.99311 28 1PZ -0.00523 0.02304 1.05070 29 14 C 1S 0.01676 0.48756 0.03082 1.10057 30 1PX 0.36969 0.01320 0.24240 0.05278 1.00957 31 1PY -0.01396 -0.64805 -0.01651 0.02895 0.02692 32 1PZ 0.24241 0.01659 0.31150 -0.03461 -0.00525 33 15 H 1S 0.42545 -0.38029 -0.56401 -0.01954 -0.00764 34 16 H 1S -0.00766 -0.01995 -0.01000 0.56720 0.42574 31 32 33 34 31 1PY 0.99304 32 1PZ -0.02303 1.05070 33 15 H 1S 0.01995 -0.01001 0.86250 34 16 H 1S 0.37978 -0.56415 -0.01510 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11574 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 0.86256 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02282 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 0.86255 12 6 H 1S 0.00000 0.85615 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1PZ 1.07112 17 8 H 1S 0.00000 0.85079 18 9 H 1S 0.00000 0.00000 0.86535 19 10 C 1S 0.00000 0.00000 0.00000 1.12398 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98520 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1PY 1.08810 22 1PZ 0.00000 1.07119 23 11 H 1S 0.00000 0.00000 0.86534 24 12 H 1S 0.00000 0.00000 0.00000 0.85079 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10058 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 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 1PX 1.00952 27 1PY 0.00000 0.99311 28 1PZ 0.00000 0.00000 1.05070 29 14 C 1S 0.00000 0.00000 0.00000 1.10057 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00957 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 0.99304 32 1PZ 0.00000 1.05070 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02285 3 1PY 1.02278 4 1PZ 1.11574 5 2 H 1S 0.85614 6 3 H 1S 0.86256 7 4 C 1S 1.11900 8 1PX 1.02282 9 1PY 1.02275 10 1PZ 1.11570 11 5 H 1S 0.86255 12 6 H 1S 0.85615 13 7 C 1S 1.12398 14 1PX 0.98518 15 1PY 1.08814 16 1PZ 1.07112 17 8 H 1S 0.85079 18 9 H 1S 0.86535 19 10 C 1S 1.12398 20 1PX 0.98520 21 1PY 1.08810 22 1PZ 1.07119 23 11 H 1S 0.86534 24 12 H 1S 0.85079 25 13 C 1S 1.10058 26 1PX 1.00952 27 1PY 0.99311 28 1PZ 1.05070 29 14 C 1S 1.10057 30 1PX 1.00957 31 1PY 0.99304 32 1PZ 1.05070 33 15 H 1S 0.86250 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280378 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268464 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 13 C 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153902 0.000000 0.000000 0.000000 14 C 0.000000 4.153886 0.000000 0.000000 15 H 0.000000 0.000000 0.862500 0.000000 16 H 0.000000 0.000000 0.000000 0.862503 Mulliken charges: 1 1 C -0.280378 2 H 0.143863 3 H 0.137443 4 C -0.280276 5 H 0.137451 6 H 0.143845 7 C -0.268417 8 H 0.149207 9 H 0.134654 10 C -0.268464 11 H 0.134657 12 H 0.149207 13 C -0.153902 14 C -0.153886 15 H 0.137500 16 H 0.137497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 4 C 0.001020 7 C 0.015444 10 C 0.015400 13 C -0.016403 14 C -0.016389 APT charges: 1 1 C -0.303840 2 H 0.135737 3 H 0.150684 4 C -0.303662 5 H 0.150708 6 H 0.135674 7 C -0.219724 8 H 0.122232 9 H 0.154936 10 C -0.219810 11 H 0.154920 12 H 0.122247 13 C -0.194431 14 C -0.194286 15 H 0.154285 16 H 0.154255 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017419 4 C -0.017280 7 C 0.057444 10 C 0.057358 13 C -0.040147 14 C -0.040031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5516 N-N= 1.440444020411D+02 E-N=-2.461389791479D+02 KE=-2.102698649123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057624 -1.075174 2 O -0.952680 -0.971444 3 O -0.926220 -0.941264 4 O -0.805953 -0.818313 5 O -0.751844 -0.777572 6 O -0.656496 -0.680204 7 O -0.619247 -0.613075 8 O -0.588259 -0.586497 9 O -0.530477 -0.499581 10 O -0.512339 -0.489799 11 O -0.501752 -0.505164 12 O -0.462278 -0.453813 13 O -0.461054 -0.480587 14 O -0.440209 -0.447702 15 O -0.429253 -0.457715 16 O -0.327545 -0.360858 17 O -0.325329 -0.354730 18 V 0.017316 -0.260075 19 V 0.030664 -0.254568 20 V 0.098258 -0.218331 21 V 0.184944 -0.168048 22 V 0.193663 -0.188124 23 V 0.209700 -0.151711 24 V 0.210104 -0.237054 25 V 0.216291 -0.211606 26 V 0.218227 -0.178892 27 V 0.224913 -0.243685 28 V 0.229020 -0.244549 29 V 0.234965 -0.245840 30 V 0.238250 -0.189030 31 V 0.239730 -0.207077 32 V 0.244462 -0.201747 33 V 0.244621 -0.228600 34 V 0.249273 -0.209644 Total kinetic energy from orbitals=-2.102698649123D+01 Exact polarizability: 62.762 -0.001 67.161 -6.718 0.004 33.556 Approx polarizability: 52.478 -0.003 60.154 -7.646 0.006 24.969 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 --- -948.6197 -1.0917 -0.1888 -0.0115 0.1669 3.8315 Low frequencies --- 5.3642 144.9503 200.4911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5137497 4.9033012 3.6317120 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 -- -948.6197 144.9502 200.4911 Red. masses -- 6.8302 2.0452 4.7271 Frc consts -- 3.6213 0.0253 0.1120 IR Inten -- 15.7321 0.5768 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 3 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 7 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 8 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 9 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 10 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 11 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 12 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 13 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 14 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 15 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 16 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 4 5 6 A A A Frequencies -- 272.3035 355.0119 406.8609 Red. masses -- 2.6562 2.7490 2.0298 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4117 0.6345 1.2583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 3 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 6 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 11 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 12 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 13 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 14 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 15 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 16 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 7 8 9 A A A Frequencies -- 467.4032 592.3996 661.8646 Red. masses -- 3.6295 2.3564 1.0869 Frc consts -- 0.4672 0.4872 0.2805 IR Inten -- 3.5571 3.2318 5.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 -0.05 0.11 0.04 -0.01 0.00 0.47 -0.08 0.08 3 1 0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 0.47 0.07 0.08 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 11 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 12 1 -0.01 0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 13 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 14 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 15 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 0.03 0.00 0.01 16 1 0.25 0.07 0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 10 11 12 A A A Frequencies -- 712.8927 796.7449 863.1218 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7738 0.0022 9.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 3 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 6 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 7 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 9 1 0.32 -0.10 0.31 -0.41 0.11 -0.33 0.00 0.00 0.00 10 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 11 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 -0.01 12 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 14 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 15 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 16 1 0.28 0.02 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 897.9309 924.2054 926.9641 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.8813 26.7909 0.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.05 2 1 -0.24 0.01 -0.07 0.10 0.02 0.03 0.46 0.02 0.13 3 1 -0.21 -0.03 -0.10 0.07 -0.02 0.04 -0.45 -0.02 -0.25 4 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 -0.05 5 1 -0.21 0.03 -0.10 0.07 0.02 0.05 0.45 -0.02 0.25 6 1 -0.23 -0.01 -0.07 0.09 -0.02 0.03 -0.46 0.02 -0.13 7 6 0.03 0.01 0.05 0.01 -0.04 0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 0.27 0.11 0.05 0.04 0.01 0.02 9 1 0.32 -0.02 -0.06 -0.45 0.03 -0.03 -0.01 0.00 0.02 10 6 0.03 -0.01 0.05 0.01 0.04 0.01 0.00 0.00 0.00 11 1 0.32 0.02 -0.06 -0.45 -0.03 -0.03 0.01 0.00 -0.02 12 1 0.27 0.26 0.21 0.27 -0.11 0.05 -0.05 0.01 -0.02 13 6 -0.01 0.04 -0.04 -0.04 -0.02 -0.04 -0.01 0.00 0.01 14 6 -0.01 -0.04 -0.04 -0.04 0.02 -0.04 0.01 0.00 -0.01 15 1 0.20 -0.06 0.19 0.34 -0.02 0.27 0.00 -0.02 0.03 16 1 0.20 0.06 0.19 0.34 0.02 0.27 0.00 -0.02 -0.03 16 17 18 A A A Frequencies -- 954.6919 973.5406 1035.5908 Red. masses -- 1.3243 1.4213 1.1317 Frc consts -- 0.7111 0.7937 0.7151 IR Inten -- 5.4658 2.0742 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 0.20 0.02 0.07 0.04 -0.01 0.00 0.29 0.10 0.10 3 1 0.21 0.02 0.11 0.00 0.02 -0.01 0.28 0.05 0.16 4 6 0.02 0.03 0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 1 0.21 -0.02 0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 6 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 8 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 9 1 0.04 0.11 -0.42 0.17 -0.01 0.05 0.20 -0.08 0.27 10 6 0.01 -0.10 0.03 0.02 0.02 0.02 0.03 -0.03 0.02 11 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 -0.20 -0.08 -0.27 12 1 -0.31 0.23 0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 13 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 0.01 0.02 0.02 14 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 15 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 16 1 0.10 0.11 0.17 0.48 0.03 0.42 -0.03 0.07 0.00 19 20 21 A A A Frequencies -- 1047.8251 1092.2458 1092.6479 Red. masses -- 1.4832 1.2157 1.3287 Frc consts -- 0.9595 0.8545 0.9346 IR Inten -- 10.1528 109.0891 4.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.06 -0.01 -0.02 0.08 0.01 0.02 2 1 0.20 0.04 0.05 0.41 0.09 0.12 -0.28 0.00 -0.05 3 1 0.13 0.02 0.08 0.34 0.09 0.17 -0.21 -0.08 -0.11 4 6 0.03 0.00 0.01 -0.03 0.01 -0.02 -0.09 0.01 -0.02 5 1 -0.13 0.02 -0.08 0.26 -0.06 0.14 0.31 -0.10 0.16 6 1 -0.20 0.04 -0.05 0.31 -0.08 0.10 0.40 -0.02 0.08 7 6 0.01 0.10 0.04 -0.05 0.01 -0.04 -0.07 0.04 -0.04 8 1 -0.15 -0.31 0.10 0.28 -0.03 0.09 0.37 -0.14 0.16 9 1 0.39 0.05 -0.28 0.21 -0.03 0.14 0.36 -0.04 0.12 10 6 -0.01 0.10 -0.04 -0.07 -0.02 -0.05 0.05 0.03 0.03 11 1 -0.39 0.05 0.28 0.30 0.04 0.16 -0.28 -0.02 -0.07 12 1 0.15 -0.31 -0.10 0.37 0.07 0.13 -0.27 -0.13 -0.13 13 6 0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 -0.01 0.01 14 6 -0.01 -0.06 0.07 0.00 -0.01 0.03 -0.01 -0.02 0.00 15 1 0.04 -0.20 0.06 0.00 0.07 -0.01 0.00 -0.07 0.04 16 1 -0.04 -0.21 -0.06 0.00 -0.05 0.00 0.00 -0.09 -0.04 22 23 24 A A A Frequencies -- 1132.4096 1176.4108 1247.8526 Red. masses -- 1.4927 1.2995 1.1549 Frc consts -- 1.1278 1.0596 1.0596 IR Inten -- 0.3242 3.2325 0.8767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 0.01 -0.01 -0.01 3 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 -0.04 0.00 -0.03 6 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 -0.01 -0.01 0.01 7 6 -0.01 0.00 0.00 0.03 0.04 -0.02 0.05 0.00 -0.05 8 1 0.07 -0.04 0.04 0.04 0.17 -0.05 0.12 0.20 -0.10 9 1 0.03 0.00 0.02 0.04 0.06 -0.14 0.03 0.01 -0.08 10 6 0.01 0.00 0.00 0.03 -0.04 -0.02 -0.05 0.00 0.05 11 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 -0.03 0.01 0.08 12 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 -0.12 0.20 0.10 13 6 0.00 0.00 0.00 -0.06 0.07 0.04 -0.01 0.03 0.02 14 6 0.00 0.00 0.00 -0.06 -0.07 0.04 0.01 0.03 -0.02 15 1 0.01 -0.01 0.01 0.20 0.60 -0.13 -0.26 -0.55 0.21 16 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 0.26 -0.55 -0.21 25 26 27 A A A Frequencies -- 1298.0641 1306.1389 1324.1482 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1811 0.3236 23.8670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.02 -0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 3 1 0.03 0.00 0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 0.02 0.08 -0.43 -0.23 -0.07 0.39 0.29 6 1 0.02 0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 9 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 12 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 13 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.19 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 16 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1328.2233 1388.6672 1443.9841 Red. masses -- 1.1035 2.1682 3.9013 Frc consts -- 1.1471 2.4634 4.7928 IR Inten -- 9.6882 15.5484 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 3 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 6 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.05 -0.12 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 8 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 9 1 0.26 -0.01 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 10 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 11 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 12 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 13 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 14 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 15 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 16 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 31 32 33 A A A Frequencies -- 1605.8896 1609.6874 2704.7246 Red. masses -- 8.9515 7.0479 1.0872 Frc consts -- 13.6012 10.7595 4.6860 IR Inten -- 1.6007 0.1669 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 3 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 4 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 5 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 7 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 8 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 9 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.09 0.00 10 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 11 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 12 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 13 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 14 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 15 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 16 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 34 35 36 A A A Frequencies -- 2708.7092 2711.7330 2735.8578 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8810 IR Inten -- 26.4450 10.0007 86.9282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 0.02 -0.02 0.02 0.07 -0.10 -0.06 -0.27 0.39 3 1 0.03 -0.04 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.35 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 6 1 0.00 -0.01 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 7 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.53 -0.16 0.16 0.48 -0.01 0.01 0.03 9 1 0.05 0.36 0.01 0.05 0.36 0.01 0.01 0.06 0.00 10 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 11 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 12 1 -0.18 -0.16 0.52 0.17 0.16 -0.49 -0.01 -0.01 0.03 13 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 16 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 37 38 39 A A A Frequencies -- 2752.0593 2758.4644 2762.5961 Red. masses -- 1.0730 1.0531 1.0516 Frc consts -- 4.7881 4.7211 4.7288 IR Inten -- 65.8511 91.0129 28.4573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 3 1 0.01 -0.01 -0.02 0.19 -0.19 -0.28 0.11 -0.11 -0.16 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 6 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 7 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 9 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 10 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 11 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 12 1 -0.04 -0.03 0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 13 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 14 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 15 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 16 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.01 -0.01 0.02 40 41 42 A A A Frequencies -- 2763.7423 2771.6785 2774.1708 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8175 4.7521 4.7723 IR Inten -- 117.8247 24.8326 140.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 2 1 -0.03 -0.10 0.17 0.04 0.12 -0.20 -0.07 -0.22 0.37 3 1 0.07 -0.08 -0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 4 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 1 0.07 0.07 -0.11 -0.13 -0.13 0.18 -0.21 -0.22 0.31 6 1 -0.03 0.10 0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 7 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 8 1 -0.07 0.07 0.20 -0.09 0.12 0.29 -0.06 0.07 0.18 9 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 10 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 11 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 12 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 13 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.33 0.29 0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 16 1 -0.33 -0.29 0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 410.27283 466.82623 735.01122 X 0.99964 0.00012 -0.02685 Y -0.00012 1.00000 0.00001 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18554 0.11784 Rotational constants (GHZ): 4.39888 3.86598 2.45539 1 imaginary frequencies ignored. Zero-point vibrational energy 339290.2 (Joules/Mol) 81.09231 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.55 288.46 391.78 510.78 585.38 (Kelvin) 672.49 852.33 952.27 1025.69 1146.34 1241.84 1291.92 1329.72 1333.69 1373.59 1400.71 1489.98 1507.58 1571.50 1572.07 1629.28 1692.59 1795.38 1867.62 1879.24 1905.15 1911.01 1997.98 2077.57 2310.51 2315.98 3891.49 3897.22 3901.57 3936.28 3959.59 3968.81 3974.75 3976.40 3987.82 3991.41 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099763 Sum of electronic and zero-point Energies= 0.242089 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.778 77.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.816 11.937 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 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 0.129453D-45 -45.887889 -105.660769 Total V=0 0.357371D+14 13.553119 31.207209 Vib (Bot) 0.329766D-58 -58.481794 -134.659307 Vib (Bot) 1 0.140089D+01 0.146405 0.337110 Vib (Bot) 2 0.994348D+00 -0.002462 -0.005668 Vib (Bot) 3 0.708892D+00 -0.149420 -0.344052 Vib (Bot) 4 0.518001D+00 -0.285669 -0.657778 Vib (Bot) 5 0.435866D+00 -0.360647 -0.830421 Vib (Bot) 6 0.361664D+00 -0.441695 -1.017041 Vib (Bot) 7 0.254027D+00 -0.595119 -1.370313 Vib (V=0) 0.910362D+01 0.959214 2.208672 Vib (V=0) 1 0.198745D+01 0.298296 0.686852 Vib (V=0) 2 0.161298D+01 0.207629 0.478084 Vib (V=0) 3 0.136748D+01 0.135922 0.312972 Vib (V=0) 4 0.121995D+01 0.086341 0.198808 Vib (V=0) 5 0.116331D+01 0.065695 0.151269 Vib (V=0) 6 0.111709D+01 0.048088 0.110727 Vib (V=0) 7 0.106083D+01 0.025646 0.059051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134310D+06 5.128107 11.807904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000347 0.000008405 -0.000001253 2 1 -0.000007590 -0.000013783 -0.000007831 3 1 -0.000006930 -0.000007652 -0.000000932 4 6 0.000026222 0.000000635 -0.000004315 5 1 -0.000004376 0.000008581 0.000011480 6 1 -0.000010021 0.000008866 -0.000003014 7 6 -0.000031948 -0.000011937 0.000001941 8 1 0.000003034 -0.000003786 -0.000010189 9 1 0.000011794 -0.000004241 -0.000003967 10 6 -0.000029536 0.000016588 -0.000012695 11 1 0.000005070 0.000002528 0.000001028 12 1 -0.000002787 0.000011546 -0.000004879 13 6 0.000013044 -0.000028185 0.000018543 14 6 0.000025683 0.000011863 0.000021136 15 1 0.000003262 -0.000002268 -0.000002177 16 1 0.000005426 0.000002839 -0.000002876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031948 RMS 0.000012251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042737 RMS 0.000008342 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10195 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01914 0.02329 0.02699 0.02797 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04156 Eigenvalues --- 0.04301 0.04757 0.04799 0.05105 0.06052 Eigenvalues --- 0.06090 0.06242 0.07164 0.08990 0.10733 Eigenvalues --- 0.11016 0.12586 0.13262 0.25790 0.25891 Eigenvalues --- 0.25937 0.26064 0.26620 0.27253 0.27336 Eigenvalues --- 0.27569 0.27905 0.28109 0.40484 0.56159 Eigenvalues --- 0.56705 0.64379 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R7 R4 R3 R14 D1 1 -0.59274 -0.59257 0.16017 -0.15736 0.15627 D5 D38 D30 R10 R13 1 -0.15609 0.13976 -0.13974 0.13639 0.13636 Angle between quadratic step and forces= 78.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043317 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00001 0.00000 0.00007 0.00007 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61111 0.00001 0.00000 0.00001 0.00001 2.61112 R4 3.99676 0.00000 0.00000 -0.00041 -0.00041 3.99635 R5 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R6 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R7 3.99605 0.00000 0.00000 0.00030 0.00030 3.99635 R8 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R9 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R10 2.60740 -0.00002 0.00000 -0.00004 -0.00004 2.60736 R11 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 R13 2.60740 -0.00004 0.00000 -0.00004 -0.00004 2.60736 R14 2.66668 -0.00004 0.00000 -0.00005 -0.00005 2.66663 R15 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99324 A2 2.10573 0.00001 0.00000 0.00001 0.00001 2.10574 A3 1.57181 0.00000 0.00000 0.00026 0.00026 1.57207 A4 2.11008 0.00000 0.00000 0.00006 0.00006 2.11014 A5 1.56417 0.00000 0.00000 -0.00017 -0.00017 1.56400 A6 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A7 2.11009 0.00000 0.00000 0.00005 0.00005 2.11014 A8 2.10568 0.00000 0.00000 0.00007 0.00007 2.10574 A9 1.91799 -0.00002 0.00000 -0.00009 -0.00009 1.91790 A10 1.99322 0.00000 0.00000 0.00003 0.00003 1.99324 A11 1.56394 0.00000 0.00000 0.00005 0.00005 1.56400 A12 1.57239 0.00000 0.00000 -0.00031 -0.00031 1.57208 A13 1.52550 0.00000 0.00000 -0.00014 -0.00014 1.52536 A14 1.78155 -0.00001 0.00000 -0.00021 -0.00021 1.78134 A15 1.74398 0.00000 0.00000 0.00003 0.00003 1.74400 A16 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A17 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A18 2.11103 0.00001 0.00000 0.00010 0.00010 2.11113 A19 1.78144 -0.00001 0.00000 -0.00010 -0.00010 1.78134 A20 1.52508 0.00000 0.00000 0.00028 0.00028 1.52536 A21 1.74413 0.00000 0.00000 -0.00013 -0.00013 1.74400 A22 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A23 2.11103 0.00000 0.00000 0.00010 0.00010 2.11113 A24 2.12537 0.00000 0.00000 -0.00016 -0.00016 2.12521 A25 2.10689 0.00000 0.00000 -0.00004 -0.00004 2.10685 A26 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A27 2.06543 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10696 0.00000 0.00000 -0.00011 -0.00011 2.10685 A29 2.09680 0.00000 0.00000 0.00006 0.00006 2.09686 A30 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 D1 -2.71376 -0.00001 0.00000 -0.00055 -0.00055 -2.71431 D2 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D3 1.78904 0.00000 0.00000 -0.00058 -0.00058 1.78846 D4 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D5 2.71459 0.00001 0.00000 -0.00028 -0.00028 2.71431 D6 -1.77972 0.00000 0.00000 -0.00070 -0.00070 -1.78042 D7 1.78129 -0.00001 0.00000 -0.00087 -0.00087 1.78042 D8 -1.78798 0.00001 0.00000 -0.00048 -0.00048 -1.78846 D9 0.00090 0.00000 0.00000 -0.00090 -0.00090 0.00000 D10 0.94269 0.00000 0.00000 0.00085 0.00085 0.94354 D11 2.92084 0.00000 0.00000 0.00094 0.00094 2.92178 D12 -1.23632 0.00000 0.00000 0.00083 0.00083 -1.23549 D13 -1.05066 0.00000 0.00000 0.00096 0.00096 -1.04971 D14 0.92749 0.00001 0.00000 0.00105 0.00105 0.92854 D15 3.05351 0.00000 0.00000 0.00093 0.00093 3.05445 D16 3.08688 0.00000 0.00000 0.00097 0.00097 3.08785 D17 -1.21816 0.00001 0.00000 0.00107 0.00107 -1.21709 D18 0.90787 0.00001 0.00000 0.00095 0.00095 0.90882 D19 1.21649 0.00000 0.00000 0.00060 0.00060 1.21709 D20 -3.08846 0.00000 0.00000 0.00061 0.00061 -3.08785 D21 -0.90947 0.00000 0.00000 0.00065 0.00065 -0.90882 D22 -0.92909 0.00000 0.00000 0.00055 0.00055 -0.92854 D23 1.04915 0.00000 0.00000 0.00055 0.00055 1.04971 D24 -3.05504 0.00000 0.00000 0.00059 0.00059 -3.05445 D25 -2.92230 0.00000 0.00000 0.00052 0.00052 -2.92178 D26 -0.94406 0.00000 0.00000 0.00052 0.00052 -0.94354 D27 1.23493 0.00000 0.00000 0.00057 0.00057 1.23549 D28 1.04072 0.00001 0.00000 -0.00003 -0.00003 1.04069 D29 -1.91875 0.00001 0.00000 0.00004 0.00004 -1.91871 D30 -0.58436 0.00001 0.00000 0.00013 0.00013 -0.58423 D31 2.73936 0.00001 0.00000 0.00019 0.00019 2.73955 D32 2.97182 0.00000 0.00000 -0.00022 -0.00022 2.97159 D33 0.01235 0.00000 0.00000 -0.00016 -0.00016 0.01219 D34 -1.04036 -0.00001 0.00000 -0.00034 -0.00034 -1.04069 D35 1.91915 -0.00001 0.00000 -0.00043 -0.00043 1.91871 D36 -2.97142 0.00000 0.00000 -0.00017 -0.00017 -2.97159 D37 -0.01192 0.00000 0.00000 -0.00027 -0.00027 -0.01219 D38 0.58435 0.00000 0.00000 -0.00012 -0.00012 0.58423 D39 -2.73933 0.00000 0.00000 -0.00022 -0.00022 -2.73955 D40 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D41 -2.96265 0.00000 0.00000 0.00004 0.00004 -2.96262 D42 2.96274 0.00000 0.00000 -0.00012 -0.00012 2.96262 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-3.284616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,10) 2.115 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3798 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4111 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6495 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0583 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.8986 -DE/DX = 0.0 ! ! A5 A(3,1,10) 89.6202 -DE/DX = 0.0 ! ! A6 A(4,1,10) 109.8887 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8992 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6463 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8925 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2029 -DE/DX = 0.0 ! ! A11 A(5,4,7) 89.6074 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.0912 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.4047 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0753 -DE/DX = 0.0 ! ! A15 A(4,7,13) 99.9225 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3639 -DE/DX = 0.0 ! ! A17 A(8,7,13) 121.7669 -DE/DX = 0.0 ! ! A18 A(9,7,13) 120.9533 -DE/DX = 0.0 ! ! A19 A(1,10,11) 102.0688 -DE/DX = 0.0 ! ! A20 A(1,10,12) 87.3808 -DE/DX = 0.0 ! ! A21 A(1,10,14) 99.9314 -DE/DX = 0.0 ! ! A22 A(11,10,12) 113.3642 -DE/DX = 0.0 ! ! A23 A(11,10,14) 120.9532 -DE/DX = 0.0 ! ! A24 A(12,10,14) 121.7747 -DE/DX = 0.0 ! ! A25 A(7,13,14) 120.7159 -DE/DX = 0.0 ! ! A26 A(7,13,15) 120.14 -DE/DX = 0.0 ! ! A27 A(14,13,15) 118.3405 -DE/DX = 0.0 ! ! A28 A(10,14,13) 120.7199 -DE/DX = 0.0 ! ! A29 A(10,14,16) 120.1377 -DE/DX = 0.0 ! ! A30 A(13,14,16) 118.3392 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.4869 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.009 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 102.5042 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0385 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5344 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -101.9704 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 102.0606 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -102.4435 -DE/DX = 0.0 ! ! D9 D(10,1,4,7) 0.0517 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 54.012 -DE/DX = 0.0 ! ! D11 D(2,1,10,12) 167.3517 -DE/DX = 0.0 ! ! D12 D(2,1,10,14) -70.8359 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -60.1986 -DE/DX = 0.0 ! ! D14 D(3,1,10,12) 53.141 -DE/DX = 0.0 ! ! D15 D(3,1,10,14) 174.9535 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 176.8652 -DE/DX = 0.0 ! ! D17 D(4,1,10,12) -69.7952 -DE/DX = 0.0 ! ! D18 D(4,1,10,14) 52.0172 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 69.6997 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -176.9556 -DE/DX = 0.0 ! ! D21 D(1,4,7,13) -52.1086 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -53.2327 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 60.112 -DE/DX = 0.0 ! ! D24 D(5,4,7,13) -175.041 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -167.4356 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -54.0909 -DE/DX = 0.0 ! ! D27 D(6,4,7,13) 70.7562 -DE/DX = 0.0 ! ! D28 D(4,7,13,14) 59.6288 -DE/DX = 0.0 ! ! D29 D(4,7,13,15) -109.9363 -DE/DX = 0.0 ! ! D30 D(8,7,13,14) -33.4812 -DE/DX = 0.0 ! ! D31 D(8,7,13,15) 156.9536 -DE/DX = 0.0 ! ! D32 D(9,7,13,14) 170.2726 -DE/DX = 0.0 ! ! D33 D(9,7,13,15) 0.7074 -DE/DX = 0.0 ! ! D34 D(1,10,14,13) -59.608 -DE/DX = 0.0 ! ! D35 D(1,10,14,16) 109.9591 -DE/DX = 0.0 ! ! D36 D(11,10,14,13) -170.25 -DE/DX = 0.0 ! ! D37 D(11,10,14,16) -0.6828 -DE/DX = 0.0 ! ! D38 D(12,10,14,13) 33.4807 -DE/DX = 0.0 ! ! D39 D(12,10,14,16) -156.9522 -DE/DX = 0.0 ! ! D40 D(7,13,14,10) 0.0034 -DE/DX = 0.0 ! ! D41 D(7,13,14,16) -169.7474 -DE/DX = 0.0 ! ! D42 D(15,13,14,10) 169.7524 -DE/DX = 0.0 ! ! 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:00:21 2017.