Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7072. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\react_opt_ge om_correct.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; ---------------------- react_opt_geom_correct ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19168 0.47274 0.00003 H -2.11319 -0.0954 0.00008 C -1.30312 1.95547 0.00001 H -1.85721 2.30204 -0.8856 H -1.85646 2.30214 0.88604 H -0.33677 2.47328 -0.00046 N -0.00001 -0.13735 0.00002 H -0.00003 -1.16171 0.00004 C 1.19167 0.47271 -0.00001 H 1.26952 1.55251 -0.00007 C 2.45976 -0.30373 -0.00001 H 3.06466 -0.05721 -0.88586 H 3.06471 -0.05712 0.8858 H 2.31494 -1.39047 0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 estimate D2E/DX2 ! ! R2 R(1,3) 1.4869 estimate D2E/DX2 ! ! R3 R(1,7) 1.3388 estimate D2E/DX2 ! ! R4 R(3,4) 1.1007 estimate D2E/DX2 ! ! R5 R(3,5) 1.1006 estimate D2E/DX2 ! ! R6 R(3,6) 1.0963 estimate D2E/DX2 ! ! R7 R(7,8) 1.0244 estimate D2E/DX2 ! ! R8 R(7,9) 1.3388 estimate D2E/DX2 ! ! R9 R(9,10) 1.0826 estimate D2E/DX2 ! ! R10 R(9,11) 1.4869 estimate D2E/DX2 ! ! R11 R(11,12) 1.1006 estimate D2E/DX2 ! ! R12 R(11,13) 1.1007 estimate D2E/DX2 ! ! R13 R(11,14) 1.0963 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.357 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.2344 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.4086 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.5932 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.5943 estimate D2E/DX2 ! ! A6 A(1,3,6) 113.8864 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.1856 estimate D2E/DX2 ! ! A8 A(4,3,6) 107.1374 estimate D2E/DX2 ! ! A9 A(5,3,6) 107.1404 estimate D2E/DX2 ! ! A10 A(1,7,8) 117.1093 estimate D2E/DX2 ! ! A11 A(1,7,9) 125.7801 estimate D2E/DX2 ! ! A12 A(8,7,9) 117.1106 estimate D2E/DX2 ! ! A13 A(7,9,10) 121.233 estimate D2E/DX2 ! ! A14 A(7,9,11) 121.4117 estimate D2E/DX2 ! ! A15 A(10,9,11) 117.3553 estimate D2E/DX2 ! ! A16 A(9,11,12) 110.5943 estimate D2E/DX2 ! ! A17 A(9,11,13) 110.5939 estimate D2E/DX2 ! ! A18 A(9,11,14) 113.8882 estimate D2E/DX2 ! ! A19 A(12,11,13) 107.1869 estimate D2E/DX2 ! ! A20 A(12,11,14) 107.137 estimate D2E/DX2 ! ! A21 A(13,11,14) 107.137 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -59.2679 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 59.3113 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -179.9759 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 120.7338 estimate D2E/DX2 ! ! D5 D(7,1,3,5) -120.687 estimate D2E/DX2 ! ! D6 D(7,1,3,6) 0.0257 estimate D2E/DX2 ! ! D7 D(2,1,7,8) 0.0017 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -179.9988 estimate D2E/DX2 ! ! D9 D(3,1,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(3,1,7,9) -0.0005 estimate D2E/DX2 ! ! D11 D(1,7,9,10) -0.002 estimate D2E/DX2 ! ! D12 D(1,7,9,11) 179.9998 estimate D2E/DX2 ! ! D13 D(8,7,9,10) 179.9974 estimate D2E/DX2 ! ! D14 D(8,7,9,11) -0.0008 estimate D2E/DX2 ! ! D15 D(7,9,11,12) 120.7079 estimate D2E/DX2 ! ! D16 D(7,9,11,13) -120.7108 estimate D2E/DX2 ! ! D17 D(7,9,11,14) -0.0017 estimate D2E/DX2 ! ! D18 D(10,9,11,12) -59.2903 estimate D2E/DX2 ! ! D19 D(10,9,11,13) 59.2909 estimate D2E/DX2 ! ! D20 D(10,9,11,14) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191684 0.472737 0.000028 2 1 0 -2.113193 -0.095400 0.000075 3 6 0 -1.303120 1.955468 0.000008 4 1 0 -1.857207 2.302036 -0.885604 5 1 0 -1.856461 2.302135 0.886041 6 1 0 -0.336773 2.473281 -0.000462 7 7 0 -0.000010 -0.137351 0.000023 8 1 0 -0.000033 -1.161709 0.000038 9 6 0 1.191674 0.472710 -0.000010 10 1 0 1.269523 1.552506 -0.000069 11 6 0 2.459759 -0.303733 -0.000007 12 1 0 3.064664 -0.057212 -0.885864 13 1 0 3.064711 -0.057120 0.885801 14 1 0 2.314936 -1.390471 0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082570 0.000000 3 C 1.486912 2.205056 0.000000 4 H 2.138598 2.568590 1.100650 0.000000 5 H 2.138608 2.568856 1.100645 1.771645 0.000000 6 H 2.175557 3.123105 1.096338 1.767631 1.767662 7 N 1.338766 2.113599 2.465357 3.191258 3.191008 8 H 2.022732 2.366952 3.378583 4.028770 4.028591 9 C 2.383358 3.353340 2.902166 3.664204 3.663743 10 H 2.687646 3.762759 2.604010 3.335028 3.334503 11 C 3.733087 4.577695 4.388991 5.119620 5.119120 12 H 4.379743 5.253242 4.890111 5.458101 5.737912 13 H 4.379753 5.253253 4.890101 5.738360 5.457474 14 H 3.970885 4.613625 4.928045 5.641434 5.640999 6 7 8 9 10 6 H 0.000000 7 N 2.632263 0.000000 8 H 3.650554 1.024358 0.000000 9 C 2.517625 1.338763 2.022743 0.000000 10 H 1.851490 2.113606 2.996454 1.082599 0.000000 11 C 3.941116 2.465390 2.605129 1.486911 2.205059 12 H 4.330948 3.191151 3.375960 2.138608 2.568727 13 H 4.331107 3.191168 3.375996 2.138609 2.568728 14 H 4.686165 2.632353 2.326245 2.175583 3.123140 11 12 13 14 11 C 0.000000 12 H 1.100648 0.000000 13 H 1.100655 1.771665 0.000000 14 H 1.096345 1.767631 1.767636 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 1.299634 0.653014 0.000021 2 1 0 1.892784 1.558625 0.000068 3 6 0 2.030001 -0.642158 0.000001 4 1 0 2.678809 -0.720715 -0.885611 5 1 0 2.678175 -0.721122 0.886034 6 1 0 1.374891 -1.521241 -0.000469 7 7 0 -0.038325 0.699486 0.000016 8 1 0 -0.473181 1.626961 0.000031 9 6 0 -0.858296 -0.358782 -0.000017 10 1 0 -0.470370 -1.369491 -0.000076 11 6 0 -2.336063 -0.194130 -0.000014 12 1 0 -2.779093 -0.674137 -0.885871 13 1 0 -2.779097 -0.674240 0.885794 14 1 0 -2.666298 0.851297 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8399048 2.6542986 2.3168816 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.455952044255 1.234017659866 0.000039583148 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 3.576842927922 2.945373689335 0.000128834914 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 C3 Shell 3 SP 6 bf 6 - 9 3.836146467803 -1.213503124897 0.000001013838 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 H4 Shell 4 S 6 bf 10 - 10 5.062215560511 -1.361954875305 -1.673562351371 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 H5 Shell 5 S 6 bf 11 - 11 5.061018171112 -1.362722734955 1.674361465530 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 2.598167014665 -2.874728362634 -0.000885645663 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 N7 Shell 7 SP 6 bf 13 - 16 -0.072424288709 1.321837201871 0.000030134518 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.894182829306 3.074510734495 0.000058480410 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 C9 Shell 9 SP 6 bf 18 - 21 -1.621945230358 -0.678000659171 -0.000032226445 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 H10 Shell 10 S 6 bf 22 - 22 -0.888869848104 -2.587963865127 -0.000143720286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -4.414518568551 -0.366852420419 -0.000026557266 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -5.251725270892 -1.273933672959 -1.674053680166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -5.251731879307 -1.274128789089 1.673907969053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 -5.038572104534 1.608718730869 0.000086826302 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.9153674118 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.250974320196E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19452 -0.97734 -0.93682 -0.82319 -0.73898 Alpha occ. eigenvalues -- -0.62901 -0.59813 -0.54201 -0.50584 -0.49276 Alpha occ. eigenvalues -- -0.48018 -0.47294 -0.45088 -0.44115 -0.26303 Alpha virt. eigenvalues -- 0.04053 0.10523 0.16269 0.17580 0.20180 Alpha virt. eigenvalues -- 0.21509 0.21730 0.22487 0.22569 0.22842 Alpha virt. eigenvalues -- 0.24414 0.24675 0.25293 0.26600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19452 -0.97734 -0.93682 -0.82319 -0.73898 1 1 C 1S 0.30926 -0.36435 0.18506 0.33235 -0.28159 2 1PX -0.21217 -0.00312 0.19202 -0.05012 0.15621 3 1PY -0.00875 0.05016 -0.18795 0.20417 0.01295 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 H 1S 0.08622 -0.14777 0.06891 0.22665 -0.08302 6 3 C 1S 0.09882 -0.33560 0.56032 -0.11465 0.27249 7 1PX -0.05650 0.03058 -0.00356 -0.00685 0.18697 8 1PY 0.03676 -0.06538 0.01467 0.11620 -0.14782 9 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4 H 1S 0.03062 -0.14220 0.25291 -0.05634 0.19674 11 5 H 1S 0.03063 -0.14219 0.25291 -0.05636 0.19671 12 6 H 1S 0.05737 -0.13121 0.25966 -0.11736 0.10814 13 7 N 1S 0.76626 -0.01654 -0.22539 -0.01477 0.11308 14 1PX 0.01501 -0.29660 0.02120 0.32490 -0.39257 15 1PY -0.03790 -0.05459 -0.15279 0.36949 0.39775 16 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 17 8 H 1S 0.27156 0.04157 -0.14554 0.12023 0.37642 18 9 C 1S 0.31368 0.35151 0.19738 -0.34907 -0.23095 19 1PX 0.12907 -0.17694 -0.10915 -0.24476 -0.11306 20 1PY 0.16873 0.05890 -0.09521 -0.06785 0.23721 21 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 22 10 H 1S 0.09538 0.09777 0.13740 -0.17786 -0.24366 23 11 C 1S 0.09330 0.50778 0.35673 0.35026 -0.01404 24 1PX 0.06193 0.07243 0.01563 -0.18126 -0.03310 25 1PY 0.02053 0.00451 -0.02735 0.00641 0.11173 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.02904 0.21448 0.16581 0.19692 -0.03059 28 13 H 1S 0.02904 0.21448 0.16580 0.19692 -0.03059 29 14 H 1S 0.05026 0.22680 0.14646 0.19816 0.06989 6 7 8 9 10 O O O O O Eigenvalues -- -0.62901 -0.59813 -0.54201 -0.50584 -0.49276 1 1 C 1S 0.23426 0.15278 -0.00001 0.00001 0.06356 2 1PX 0.42279 0.23794 -0.00003 0.00002 -0.10966 3 1PY 0.25991 -0.11656 -0.00001 0.00003 -0.06642 4 1PZ 0.00001 0.00002 0.34762 -0.23268 0.00001 5 2 H 1S 0.40207 0.10528 -0.00002 0.00002 -0.04519 6 3 C 1S -0.06995 -0.03656 0.00001 -0.00001 0.01416 7 1PX 0.09900 -0.00650 0.00001 -0.00002 -0.32492 8 1PY 0.25099 0.30922 -0.00002 0.00000 -0.13542 9 1PZ 0.00001 0.00004 0.34722 -0.52229 0.00002 10 4 H 1S -0.00469 -0.03496 -0.19203 0.30269 -0.12545 11 5 H 1S -0.00478 -0.03499 0.19214 -0.30285 -0.12525 12 6 H 1S -0.18501 -0.20336 -0.00009 0.00017 0.22263 13 7 N 1S -0.12423 -0.00146 0.00000 -0.00001 -0.10506 14 1PX -0.25487 -0.18093 0.00002 -0.00001 0.12437 15 1PY 0.15120 -0.37655 0.00000 0.00001 0.10151 16 1PZ 0.00001 0.00002 0.50796 -0.07561 0.00000 17 8 H 1S 0.14363 -0.19444 0.00000 0.00001 0.01481 18 9 C 1S 0.28148 -0.12429 0.00002 -0.00001 0.06278 19 1PX -0.16285 0.14756 -0.00003 0.00003 -0.27970 20 1PY -0.06061 0.47779 -0.00003 -0.00001 0.01538 21 1PZ 0.00000 0.00004 0.37438 0.13925 -0.00001 22 10 H 1S 0.13054 -0.32826 0.00000 0.00002 -0.01514 23 11 C 1S -0.10664 0.04712 0.00000 0.00000 0.01209 24 1PX 0.33259 -0.14550 0.00003 -0.00003 0.36639 25 1PY -0.05193 0.29818 -0.00005 0.00004 0.52701 26 1PZ 0.00000 0.00002 0.42159 0.52623 0.00000 27 12 H 1S -0.12119 -0.02603 -0.23334 -0.30637 -0.27132 28 13 H 1S -0.12118 -0.02603 0.23334 0.30634 -0.27135 29 14 H 1S -0.14419 0.23521 -0.00002 0.00006 0.30552 11 12 13 14 15 O O O O O Eigenvalues -- -0.48018 -0.47294 -0.45088 -0.44115 -0.26303 1 1 C 1S -0.07496 0.00504 0.00000 -0.04881 -0.00001 2 1PX -0.17412 0.23452 -0.00002 -0.02537 -0.00001 3 1PY 0.47931 0.18731 -0.00004 -0.32634 -0.00002 4 1PZ 0.00002 0.00008 0.24499 -0.00001 0.68119 5 2 H 1S 0.18087 0.21873 -0.00002 -0.25905 0.00000 6 3 C 1S -0.04405 -0.04013 0.00000 0.01325 0.00000 7 1PX 0.52712 -0.25839 0.00001 0.24887 0.00001 8 1PY -0.28789 -0.17474 0.00003 0.43235 0.00001 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-0.08059 0.11169 29 14 H 1S 0.19510 0.22920 -0.00003 0.23527 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04053 0.10523 0.16269 0.17580 0.20180 1 1 C 1S 0.00001 -0.22824 0.02042 -0.23748 -0.17991 2 1PX 0.00001 0.41425 0.27022 -0.05211 -0.22991 3 1PY 0.00002 -0.01354 -0.28603 0.39369 0.12856 4 1PZ -0.54186 0.00000 -0.00001 0.00001 0.00000 5 2 H 1S -0.00001 0.04978 0.10198 -0.13625 0.18735 6 3 C 1S 0.00000 0.01485 -0.12320 0.14390 0.09492 7 1PX 0.00000 0.00180 0.18555 -0.20358 -0.29860 8 1PY 0.00000 0.00905 -0.29574 0.41614 0.11980 9 1PZ 0.01821 0.00000 0.00000 0.00002 -0.00003 10 4 H 1S -0.07838 -0.05080 -0.05333 0.04154 0.12898 11 5 H 1S 0.07842 -0.05075 -0.05332 0.04156 0.12889 12 6 H 1S -0.00003 0.05210 -0.02760 0.10221 -0.15840 13 7 N 1S 0.00000 0.56225 -0.00395 -0.01017 0.00296 14 1PX -0.00001 0.00507 0.18056 0.08723 -0.13367 15 1PY -0.00001 0.00599 -0.21338 0.18407 -0.24625 16 1PZ 0.61998 0.00000 0.00000 0.00001 -0.00001 17 8 H 1S -0.00001 -0.47869 0.33353 -0.14533 0.14693 18 9 C 1S 0.00000 -0.23550 -0.23880 -0.12836 -0.03672 19 1PX 0.00000 -0.22986 0.36462 0.45482 -0.05407 20 1PY 0.00002 -0.31650 -0.16893 0.09352 -0.27440 21 1PZ -0.54546 -0.00001 -0.00001 0.00001 -0.00002 22 10 H 1S 0.00001 0.03033 -0.13935 0.02343 -0.23632 23 11 C 1S 0.00000 0.04250 0.15755 0.13512 -0.04095 24 1PX 0.00000 0.03980 0.47148 0.42358 0.00625 25 1PY 0.00000 0.00466 -0.07015 0.03767 -0.42471 26 1PZ 0.01312 0.00000 -0.00001 0.00000 -0.00001 27 12 H 1S -0.07643 -0.05117 0.04448 0.10738 -0.18213 28 13 H 1S 0.07643 -0.05118 0.04448 0.10739 -0.18214 29 14 H 1S 0.00000 0.04574 0.08665 -0.02448 0.45641 21 22 23 24 25 V V V V V Eigenvalues -- 0.21509 0.21730 0.22487 0.22569 0.22842 1 1 C 1S -0.14105 -0.00003 -0.32675 -0.00069 -0.09893 2 1PX -0.21705 -0.00004 0.10353 0.00013 0.36485 3 1PY -0.10503 -0.00002 0.14985 0.00029 0.09426 4 1PZ -0.00002 -0.01238 0.00018 -0.08497 -0.00003 5 2 H 1S 0.33692 0.00006 0.07610 0.00022 -0.18152 6 3 C 1S 0.02274 0.00000 0.06156 0.00007 0.11017 7 1PX 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27 12 H 1S 0.16745 0.53525 -0.02999 0.02006 -0.01141 28 13 H 1S 0.16764 -0.53519 -0.02987 -0.02030 -0.01144 29 14 H 1S -0.41211 -0.00010 -0.25431 -0.00048 -0.02725 26 27 28 29 V V V V Eigenvalues -- 0.24414 0.24675 0.25293 0.26600 1 1 C 1S -0.41085 0.04879 0.08743 -0.02802 2 1PX -0.07388 0.15533 -0.18691 0.04652 3 1PY -0.33474 0.06446 0.00315 0.22639 4 1PZ -0.00001 0.00002 -0.00001 0.00001 5 2 H 1S 0.56748 -0.15767 0.02883 -0.13694 6 3 C 1S 0.07859 -0.25269 0.30524 0.49127 7 1PX 0.03617 -0.19955 0.17148 -0.01168 8 1PY 0.03183 -0.02928 -0.05073 -0.14058 9 1PZ -0.00005 -0.00009 0.00004 -0.00004 10 4 H 1S -0.07001 0.25268 -0.26102 -0.26513 11 5 H 1S -0.06990 0.25270 -0.26102 -0.26514 12 6 H 1S -0.04005 -0.02176 -0.09496 -0.40248 13 7 N 1S -0.03037 0.00009 -0.02745 0.00522 14 1PX 0.27491 0.07969 -0.21073 0.06199 15 1PY 0.24593 -0.09672 0.12097 -0.22647 16 1PZ 0.00001 -0.00001 0.00000 -0.00001 17 8 H 1S -0.08231 0.10905 -0.13228 0.16541 18 9 C 1S 0.07657 -0.21816 0.07056 -0.24546 19 1PX 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H 1S 0.69035 0.02153 0.85070 29 14 H 1S 0.00005 0.02371 0.02371 0.86995 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08533 2 1PX 0.00000 0.88434 3 1PY 0.00000 0.00000 1.07329 4 1PZ 0.00000 0.00000 0.00000 1.39802 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.82946 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 N 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.06780 7 1PX 0.00000 1.12224 8 1PY 0.00000 0.00000 1.03697 9 1PZ 0.00000 0.00000 0.00000 1.15400 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85692 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 N 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85691 12 6 H 1S 0.00000 0.85560 13 7 N 1S 0.00000 0.00000 1.36096 14 1PX 0.00000 0.00000 0.00000 1.07868 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11122 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.22819 17 8 H 1S 0.00000 0.78257 18 9 C 1S 0.00000 0.00000 1.08407 19 1PX 0.00000 0.00000 0.00000 0.94911 20 1PY 0.00000 0.00000 0.00000 0.00000 1.01130 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.38953 22 10 H 1S 0.00000 0.81525 23 11 C 1S 0.00000 0.00000 1.06987 24 1PX 0.00000 0.00000 0.00000 1.01223 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15067 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16409 27 12 H 1S 0.00000 0.85070 28 13 H 1S 0.00000 0.00000 0.85070 29 14 H 1S 0.00000 0.00000 0.00000 0.86995 Gross orbital populations: 1 1 1 C 1S 1.08533 2 1PX 0.88434 3 1PY 1.07329 4 1PZ 1.39802 5 2 H 1S 0.82946 6 3 C 1S 1.06780 7 1PX 1.12224 8 1PY 1.03697 9 1PZ 1.15400 10 4 H 1S 0.85692 11 5 H 1S 0.85691 12 6 H 1S 0.85560 13 7 N 1S 1.36096 14 1PX 1.07868 15 1PY 1.11122 16 1PZ 1.22819 17 8 H 1S 0.78257 18 9 C 1S 1.08407 19 1PX 0.94911 20 1PY 1.01130 21 1PZ 1.38953 22 10 H 1S 0.81525 23 11 C 1S 1.06987 24 1PX 1.01223 25 1PY 1.15067 26 1PZ 1.16409 27 12 H 1S 0.85070 28 13 H 1S 0.85070 29 14 H 1S 0.86995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.440988 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.829459 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.381012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856915 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856915 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855600 7 N 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 N 4.779052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.782573 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.434018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815252 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396868 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850699 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850697 0.000000 14 H 0.000000 0.869954 Mulliken charges: 1 1 C -0.440988 2 H 0.170541 3 C -0.381012 4 H 0.143085 5 H 0.143085 6 H 0.144400 7 N 0.220948 8 H 0.217427 9 C -0.434018 10 H 0.184748 11 C -0.396868 12 H 0.149301 13 H 0.149303 14 H 0.130046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.270446 3 C 0.049559 7 N 0.438376 9 C -0.249271 11 C 0.031783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8576 Y= 1.2681 Z= 0.0000 Tot= 1.5309 N-N= 1.159153674118D+02 E-N=-1.941091494288D+02 KE=-1.857781624785D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194520 -1.033821 2 O -0.977342 -0.988510 3 O -0.936823 -0.948858 4 O -0.823193 -0.798244 5 O -0.738985 -0.709017 6 O -0.629007 -0.614227 7 O -0.598133 -0.562011 8 O -0.542011 -0.519589 9 O -0.505845 -0.514724 10 O -0.492756 -0.485209 11 O -0.480175 -0.458276 12 O -0.472940 -0.463656 13 O -0.450876 -0.445154 14 O -0.441152 -0.449989 15 O -0.263030 -0.297623 16 V 0.040526 -0.221836 17 V 0.105234 -0.223657 18 V 0.162689 -0.176392 19 V 0.175800 -0.161264 20 V 0.201801 -0.200106 21 V 0.215092 -0.208499 22 V 0.217303 -0.214077 23 V 0.224873 -0.172700 24 V 0.225687 -0.214199 25 V 0.228425 -0.174068 26 V 0.244144 -0.179886 27 V 0.246751 -0.226594 28 V 0.252934 -0.202200 29 V 0.266002 -0.206811 Total kinetic energy from orbitals=-1.857781624785D+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 -0.000178979 0.002653590 0.000000584 2 1 0.001804185 0.000111593 -0.000000532 3 6 -0.008099063 0.001147437 -0.000003318 4 1 0.000410377 0.000022542 -0.000006431 5 1 0.000411782 0.000023020 0.000008306 6 1 0.001156883 0.000239227 0.000000783 7 7 0.001339596 -0.001235556 -0.000000110 8 1 -0.000205691 0.000652171 0.000000809 9 6 0.003013419 -0.004325851 -0.000001159 10 1 0.000265390 0.000905055 0.000001139 11 6 0.000035622 -0.000169193 0.000002296 12 1 -0.000010153 -0.000011128 0.000023334 13 1 -0.000011903 -0.000011934 -0.000025814 14 1 0.000068536 -0.000000975 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.008099063 RMS 0.001629312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010957588 RMS 0.002502835 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00939 0.00939 0.01593 0.01593 0.02502 Eigenvalues --- 0.02502 0.02502 0.06993 0.06994 0.07396 Eigenvalues --- 0.07396 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33610 0.33610 Eigenvalues --- 0.33611 0.33611 0.33790 0.33790 0.34090 Eigenvalues --- 0.34090 0.35682 0.35686 0.43650 0.57482 Eigenvalues --- 0.57483 RFO step: Lambda=-1.41897907D-03 EMin= 9.39074977D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06352136 RMS(Int)= 0.00089434 Iteration 2 RMS(Cart)= 0.00135782 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 -0.00159 0.00000 -0.00445 -0.00445 2.04131 R2 2.80986 0.00189 0.00000 0.00556 0.00556 2.81542 R3 2.52990 0.00591 0.00000 0.01026 0.01026 2.54016 R4 2.07993 -0.00019 0.00000 -0.00058 -0.00058 2.07935 R5 2.07992 -0.00019 0.00000 -0.00057 -0.00057 2.07935 R6 2.07178 0.00113 0.00000 0.00331 0.00331 2.07509 R7 1.93576 -0.00065 0.00000 -0.00149 -0.00149 1.93427 R8 2.52989 0.00134 0.00000 0.00233 0.00233 2.53223 R9 2.04581 0.00092 0.00000 0.00257 0.00257 2.04839 R10 2.80985 0.00017 0.00000 0.00050 0.00050 2.81036 R11 2.07992 -0.00003 0.00000 -0.00008 -0.00008 2.07984 R12 2.07994 -0.00003 0.00000 -0.00009 -0.00009 2.07985 R13 2.07179 -0.00001 0.00000 -0.00002 -0.00002 2.07177 A1 2.04827 -0.00461 0.00000 -0.01935 -0.01935 2.02892 A2 2.11594 -0.00635 0.00000 -0.03014 -0.03014 2.08580 A3 2.11898 0.01096 0.00000 0.04949 0.04949 2.16847 A4 1.93022 0.00024 0.00000 0.00212 0.00212 1.93233 A5 1.93023 0.00024 0.00000 0.00211 0.00210 1.93234 A6 1.98769 -0.00068 0.00000 -0.00546 -0.00546 1.98223 A7 1.87074 0.00020 0.00000 0.00373 0.00371 1.87446 A8 1.86990 0.00002 0.00000 -0.00106 -0.00106 1.86884 A9 1.86995 0.00002 0.00000 -0.00108 -0.00108 1.86887 A10 2.04394 -0.00448 0.00000 -0.02056 -0.02056 2.02338 A11 2.19528 0.00856 0.00000 0.03865 0.03865 2.23393 A12 2.04397 -0.00408 0.00000 -0.01809 -0.01809 2.02587 A13 2.11592 0.00034 0.00000 0.00190 0.00190 2.11782 A14 2.11903 -0.00028 0.00000 -0.00127 -0.00127 2.11776 A15 2.04824 -0.00006 0.00000 -0.00063 -0.00063 2.04761 A16 1.93023 -0.00001 0.00000 -0.00009 -0.00009 1.93014 A17 1.93023 -0.00001 0.00000 -0.00009 -0.00009 1.93014 A18 1.98772 0.00010 0.00000 0.00067 0.00067 1.98839 A19 1.87076 -0.00001 0.00000 -0.00015 -0.00015 1.87062 A20 1.86989 -0.00004 0.00000 -0.00019 -0.00019 1.86970 A21 1.86989 -0.00004 0.00000 -0.00019 -0.00019 1.86970 D1 -1.03442 -0.00027 0.00000 -0.00361 -0.00361 -1.03803 D2 1.03518 0.00028 0.00000 0.00369 0.00370 1.03887 D3 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D4 2.10720 -0.00027 0.00000 -0.00361 -0.00362 2.10358 D5 -2.10639 0.00028 0.00000 0.00369 0.00369 -2.10269 D6 0.00045 0.00000 0.00000 0.00002 0.00002 0.00047 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.10675 0.00001 0.00000 0.00016 0.00016 2.10691 D16 -2.10680 -0.00001 0.00000 -0.00014 -0.00014 -2.10694 D17 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D18 -1.03481 0.00001 0.00000 0.00014 0.00014 -1.03467 D19 1.03482 -0.00001 0.00000 -0.00016 -0.00016 1.03466 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.174662 0.001800 NO RMS Displacement 0.063533 0.001200 NO Predicted change in Energy=-7.139485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171730 0.502725 0.000026 2 1 0 -2.068875 -0.098935 0.000078 3 6 0 -1.368742 1.979497 -0.000005 4 1 0 -1.938406 2.296133 -0.886563 5 1 0 -1.937595 2.296283 0.887016 6 1 0 -0.429201 2.547881 -0.000501 7 7 0 0.029713 -0.100100 0.000021 8 1 0 0.016957 -1.123591 0.000042 9 6 0 1.240582 0.473824 -0.000006 10 1 0 1.353548 1.551882 -0.000036 11 6 0 2.483559 -0.342696 -0.000007 12 1 0 3.095984 -0.115351 -0.885773 13 1 0 3.096016 -0.115290 0.885725 14 1 0 2.304975 -1.424386 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080215 0.000000 3 C 1.489855 2.193186 0.000000 4 H 2.142462 2.557245 1.100345 0.000000 5 H 2.142463 2.557531 1.100343 1.773579 0.000000 6 H 2.175779 3.113546 1.098089 1.768101 1.768118 7 N 1.344197 2.098589 2.506073 3.225129 3.224859 8 H 2.014419 2.323923 3.398428 4.037825 4.037640 9 C 2.412485 3.358655 3.012577 3.769981 3.769479 10 H 2.734549 3.799760 2.755670 3.489527 3.488927 11 C 3.751783 4.558956 4.498088 5.225244 5.224712 12 H 4.402277 5.240303 5.010663 5.582144 5.856251 13 H 4.402279 5.240300 5.010660 5.856737 5.581480 14 H 3.975077 4.570272 5.008255 5.712671 5.712225 6 7 8 9 10 6 H 0.000000 7 N 2.687454 0.000000 8 H 3.698481 1.023570 0.000000 9 C 2.662684 1.339997 2.012211 0.000000 10 H 2.042108 2.116975 2.990757 1.083960 0.000000 11 C 4.103608 2.465809 2.587261 1.487177 2.205980 12 H 4.505934 3.191689 3.358812 2.138744 2.569101 13 H 4.506110 3.191695 3.358825 2.138740 2.569092 14 H 4.822305 2.632594 2.307705 2.176266 3.124642 11 12 13 14 11 C 0.000000 12 H 1.100606 0.000000 13 H 1.100608 1.771498 0.000000 14 H 1.096333 1.767463 1.767462 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 1.292220 0.639760 0.000021 2 1 0 1.840370 1.570564 0.000072 3 6 0 2.109263 -0.606076 -0.000010 4 1 0 2.759859 -0.644817 -0.886568 5 1 0 2.759193 -0.645304 0.887011 6 1 0 1.508489 -1.525244 -0.000507 7 7 0 -0.051778 0.662901 0.000015 8 1 0 -0.483463 1.590986 0.000037 9 6 0 -0.894724 -0.378749 -0.000012 10 1 0 -0.529739 -1.399413 -0.000042 11 6 0 -2.368692 -0.180971 -0.000012 12 1 0 -2.822282 -0.651085 -0.885779 13 1 0 -2.822284 -0.651153 0.885719 14 1 0 -2.676104 0.871380 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5401090 2.5469536 2.2500001 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.4101560588 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\react_opt_geom_correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 -0.000001 -0.004011 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.245783005552E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0013 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 0.005259839 0.002481587 -0.000000483 2 1 -0.000559846 -0.000783560 -0.000000389 3 6 -0.000127853 -0.002350270 -0.000001654 4 1 0.000369774 -0.000378568 0.000118786 5 1 0.000369915 -0.000377444 -0.000117356 6 1 0.000193469 -0.000823432 0.000000492 7 7 -0.001315880 0.003249625 0.000000486 8 1 -0.000662197 -0.000894187 0.000000198 9 6 -0.002911253 0.000364445 -0.000000444 10 1 -0.000349054 -0.000491312 0.000000381 11 6 -0.000259789 -0.000007818 0.000000772 12 1 -0.000014677 0.000019070 -0.000019367 13 1 -0.000014881 0.000018852 0.000018674 14 1 0.000022433 -0.000026988 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005259839 RMS 0.001236028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005921471 RMS 0.001188608 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.19D-04 DEPred=-7.14D-04 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 5.0454D-01 2.3761D-01 Trust test= 7.27D-01 RLast= 7.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00939 0.00939 0.01587 0.01594 0.02502 Eigenvalues --- 0.02502 0.02502 0.06989 0.07034 0.07304 Eigenvalues --- 0.07397 0.15453 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.21173 0.22000 0.23246 0.33606 0.33610 Eigenvalues --- 0.33611 0.33611 0.33790 0.34063 0.34090 Eigenvalues --- 0.35253 0.35683 0.36773 0.43771 0.57419 Eigenvalues --- 0.66594 RFO step: Lambda=-8.53070423D-05 EMin= 9.39074928D-03 Quartic linear search produced a step of -0.19521. Iteration 1 RMS(Cart)= 0.01056364 RMS(Int)= 0.00002244 Iteration 2 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04131 0.00090 0.00087 0.00096 0.00183 2.04314 R2 2.81542 -0.00400 -0.00109 -0.00820 -0.00928 2.80614 R3 2.54016 -0.00592 -0.00200 -0.00575 -0.00776 2.53241 R4 2.07935 -0.00040 0.00011 -0.00109 -0.00097 2.07838 R5 2.07935 -0.00039 0.00011 -0.00108 -0.00097 2.07838 R6 2.07509 -0.00026 -0.00065 0.00018 -0.00047 2.07462 R7 1.93427 0.00090 0.00029 0.00130 0.00159 1.93586 R8 2.53223 -0.00324 -0.00046 -0.00396 -0.00441 2.52781 R9 2.04839 -0.00053 -0.00050 -0.00056 -0.00107 2.04732 R10 2.81036 -0.00022 -0.00010 -0.00041 -0.00051 2.80984 R11 2.07984 0.00001 0.00002 0.00001 0.00002 2.07987 R12 2.07985 0.00001 0.00002 0.00000 0.00002 2.07987 R13 2.07177 0.00002 0.00000 0.00005 0.00005 2.07182 A1 2.02892 0.00093 0.00378 -0.00065 0.00313 2.03205 A2 2.08580 0.00023 0.00588 -0.00650 -0.00061 2.08518 A3 2.16847 -0.00116 -0.00966 0.00715 -0.00251 2.16595 A4 1.93233 -0.00011 -0.00041 0.00026 -0.00015 1.93218 A5 1.93234 -0.00011 -0.00041 0.00026 -0.00015 1.93218 A6 1.98223 -0.00113 0.00107 -0.00760 -0.00654 1.97569 A7 1.87446 0.00046 -0.00073 0.00455 0.00382 1.87828 A8 1.86884 0.00050 0.00021 0.00162 0.00183 1.87067 A9 1.86887 0.00050 0.00021 0.00161 0.00182 1.87069 A10 2.02338 0.00045 0.00401 -0.00395 0.00006 2.02345 A11 2.23393 -0.00215 -0.00755 0.00103 -0.00652 2.22741 A12 2.02587 0.00170 0.00353 0.00292 0.00645 2.03233 A13 2.11782 -0.00031 -0.00037 -0.00111 -0.00148 2.11633 A14 2.11776 0.00001 0.00025 -0.00027 -0.00002 2.11774 A15 2.04761 0.00030 0.00012 0.00138 0.00150 2.04911 A16 1.93014 -0.00004 0.00002 -0.00025 -0.00024 1.92991 A17 1.93014 -0.00004 0.00002 -0.00025 -0.00023 1.92990 A18 1.98839 0.00006 -0.00013 0.00046 0.00033 1.98872 A19 1.87062 0.00003 0.00003 0.00006 0.00009 1.87071 A20 1.86970 0.00000 0.00004 -0.00001 0.00003 1.86973 A21 1.86970 0.00000 0.00004 -0.00001 0.00003 1.86973 D1 -1.03803 -0.00022 0.00071 -0.00299 -0.00228 -1.04032 D2 1.03887 0.00022 -0.00072 0.00301 0.00229 1.04116 D3 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D4 2.10358 -0.00022 0.00071 -0.00300 -0.00229 2.10130 D5 -2.10269 0.00022 -0.00072 0.00301 0.00229 -2.10041 D6 0.00047 0.00000 0.00000 0.00000 0.00000 0.00046 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 2.10691 0.00001 -0.00003 0.00012 0.00009 2.10700 D16 -2.10694 -0.00001 0.00003 -0.00012 -0.00010 -2.10703 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -1.03467 0.00001 -0.00003 0.00012 0.00009 -1.03458 D19 1.03466 -0.00001 0.00003 -0.00012 -0.00009 1.03457 D20 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005921 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.030459 0.001800 NO RMS Displacement 0.010562 0.001200 NO Predicted change in Energy=-7.137694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170493 0.501641 0.000027 2 1 0 -2.069667 -0.098729 0.000075 3 6 0 -1.359252 1.974538 -0.000008 4 1 0 -1.925004 2.294058 -0.887396 5 1 0 -1.924195 2.294210 0.887840 6 1 0 -0.413336 2.531763 -0.000500 7 7 0 0.025685 -0.102517 0.000027 8 1 0 0.010270 -1.126813 0.000047 9 6 0 1.232217 0.475079 0.000001 10 1 0 1.339356 1.553165 -0.000028 11 6 0 2.478101 -0.336502 -0.000008 12 1 0 3.089516 -0.106556 -0.885816 13 1 0 3.089557 -0.106504 0.885760 14 1 0 2.304032 -1.418956 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081183 0.000000 3 C 1.484944 2.191604 0.000000 4 H 2.137654 2.556161 1.099830 0.000000 5 H 2.137658 2.556452 1.099829 1.775237 0.000000 6 H 2.166722 3.108524 1.097841 1.768680 1.768693 7 N 1.340093 2.095355 2.496439 3.215008 3.214739 8 H 2.011483 2.320150 3.390276 4.029292 4.029110 9 C 2.402857 3.351373 2.994009 3.750227 3.749725 10 H 2.721221 3.788165 2.731307 3.463003 3.462401 11 C 3.743624 4.553979 4.479529 5.205250 5.204721 12 H 4.393438 5.234695 4.990706 5.559528 5.834966 13 H 4.393449 5.234701 4.990713 5.835460 5.558879 14 H 3.970015 4.568615 4.993541 5.697257 5.696816 6 7 8 9 10 6 H 0.000000 7 N 2.670612 0.000000 8 H 3.683018 1.024412 0.000000 9 C 2.633969 1.337661 2.014749 0.000000 10 H 2.007383 2.113531 2.991446 1.083396 0.000000 11 C 4.072757 2.463553 2.591289 1.486906 2.206259 12 H 4.473755 3.189325 3.362652 2.138347 2.569505 13 H 4.473944 3.189334 3.362666 2.138345 2.569499 14 H 4.795026 2.631326 2.312291 2.176271 3.124756 11 12 13 14 11 C 0.000000 12 H 1.100618 0.000000 13 H 1.100619 1.771576 0.000000 14 H 1.096361 1.767513 1.767512 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 1.290552 0.638132 0.000020 2 1 0 1.842151 1.568022 0.000069 3 6 0 2.097056 -0.608708 -0.000014 4 1 0 2.745325 -0.652481 -0.887403 5 1 0 2.744661 -0.652968 0.887834 6 1 0 1.484664 -1.519877 -0.000507 7 7 0 -0.049245 0.666282 0.000020 8 1 0 -0.477821 1.596735 0.000040 9 6 0 -0.887883 -0.375843 -0.000006 10 1 0 -0.518795 -1.394430 -0.000034 11 6 0 -2.362112 -0.182092 -0.000015 12 1 0 -2.814203 -0.653597 -0.885823 13 1 0 -2.814218 -0.653662 0.885753 14 1 0 -2.672724 0.869348 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5110673 2.5669034 2.2649997 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5674158901 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\react_opt_geom_correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000510 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.245089509631E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0013 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 0.000500156 0.000296834 -0.000000124 2 1 -0.000688484 -0.000543191 -0.000000315 3 6 -0.000650845 0.000336141 -0.000000915 4 1 0.000078439 0.000085491 -0.000004745 5 1 0.000078900 0.000086067 0.000005632 6 1 0.000282210 0.000213191 0.000000022 7 7 0.000103946 -0.000182367 0.000000237 8 1 -0.000014137 -0.000507381 0.000000271 9 6 0.000095994 0.000215987 -0.000000544 10 1 0.000019453 0.000016299 0.000000432 11 6 0.000148112 -0.000009742 0.000000397 12 1 0.000020673 -0.000006090 -0.000012317 13 1 0.000020604 -0.000006179 0.000012018 14 1 0.000004978 0.000004940 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688484 RMS 0.000227705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874210 RMS 0.000210597 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.93D-05 DEPred=-7.14D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7355D-02 Trust test= 9.72D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00939 0.00939 0.01585 0.01593 0.02502 Eigenvalues --- 0.02502 0.02502 0.06987 0.07087 0.07229 Eigenvalues --- 0.07399 0.15491 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.21117 0.22013 0.22721 0.33460 0.33610 Eigenvalues --- 0.33611 0.33611 0.33732 0.33871 0.34090 Eigenvalues --- 0.34942 0.35662 0.38415 0.43298 0.57466 Eigenvalues --- 0.72870 RFO step: Lambda=-5.42674267D-06 EMin= 9.39074912D-03 Quartic linear search produced a step of -0.05545. Iteration 1 RMS(Cart)= 0.00134400 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 0.00087 -0.00010 0.00249 0.00239 2.04553 R2 2.80614 0.00074 0.00051 0.00104 0.00155 2.80769 R3 2.53241 0.00057 0.00043 0.00008 0.00051 2.53292 R4 2.07838 -0.00001 0.00005 -0.00014 -0.00009 2.07829 R5 2.07838 -0.00001 0.00005 -0.00014 -0.00008 2.07829 R6 2.07462 0.00035 0.00003 0.00092 0.00094 2.07556 R7 1.93586 0.00051 -0.00009 0.00126 0.00117 1.93703 R8 2.52781 0.00037 0.00024 0.00012 0.00037 2.52818 R9 2.04732 0.00002 0.00006 -0.00007 -0.00001 2.04731 R10 2.80984 0.00017 0.00003 0.00042 0.00045 2.81029 R11 2.07987 0.00002 0.00000 0.00006 0.00006 2.07992 R12 2.07987 0.00002 0.00000 0.00006 0.00006 2.07992 R13 2.07182 -0.00001 0.00000 -0.00001 -0.00001 2.07181 A1 2.03205 0.00000 -0.00017 0.00044 0.00027 2.03232 A2 2.08518 -0.00014 0.00003 -0.00082 -0.00079 2.08439 A3 2.16595 0.00014 0.00014 0.00038 0.00052 2.16647 A4 1.93218 0.00011 0.00001 0.00074 0.00075 1.93293 A5 1.93218 0.00011 0.00001 0.00075 0.00075 1.93294 A6 1.97569 -0.00002 0.00036 -0.00108 -0.00071 1.97498 A7 1.87828 -0.00003 -0.00021 0.00074 0.00053 1.87881 A8 1.87067 -0.00009 -0.00010 -0.00057 -0.00067 1.87000 A9 1.87069 -0.00009 -0.00010 -0.00058 -0.00068 1.87001 A10 2.02345 0.00011 0.00000 0.00043 0.00042 2.02387 A11 2.22741 -0.00023 0.00036 -0.00164 -0.00128 2.22613 A12 2.03233 0.00012 -0.00036 0.00122 0.00086 2.03319 A13 2.11633 -0.00005 0.00008 -0.00036 -0.00028 2.11605 A14 2.11774 0.00014 0.00000 0.00061 0.00061 2.11835 A15 2.04911 -0.00009 -0.00008 -0.00025 -0.00033 2.04878 A16 1.92991 0.00002 0.00001 0.00008 0.00009 1.93000 A17 1.92990 0.00002 0.00001 0.00008 0.00009 1.93000 A18 1.98872 0.00000 -0.00002 0.00001 -0.00001 1.98871 A19 1.87071 -0.00001 -0.00001 -0.00005 -0.00005 1.87065 A20 1.86973 -0.00001 0.00000 -0.00007 -0.00007 1.86966 A21 1.86973 -0.00001 0.00000 -0.00007 -0.00007 1.86966 D1 -1.04032 -0.00005 0.00013 -0.00092 -0.00079 -1.04111 D2 1.04116 0.00005 -0.00013 0.00097 0.00085 1.04201 D3 -3.14115 0.00000 0.00000 0.00002 0.00002 -3.14113 D4 2.10130 -0.00005 0.00013 -0.00092 -0.00079 2.10051 D5 -2.10041 0.00005 -0.00013 0.00097 0.00085 -2.09956 D6 0.00046 0.00000 0.00000 0.00002 0.00002 0.00048 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D15 2.10700 0.00000 0.00000 -0.00002 -0.00002 2.10698 D16 -2.10703 0.00000 0.00001 0.00002 0.00003 -2.10701 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -1.03458 0.00000 -0.00001 -0.00002 -0.00003 -1.03461 D19 1.03457 0.00000 0.00000 0.00002 0.00002 1.03459 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.003863 0.001800 NO RMS Displacement 0.001344 0.001200 NO Predicted change in Energy=-2.948967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170802 0.501289 0.000025 2 1 0 -2.071032 -0.099776 0.000072 3 6 0 -1.359253 1.975054 -0.000012 4 1 0 -1.924147 2.295593 -0.887523 5 1 0 -1.923291 2.295754 0.887985 6 1 0 -0.412356 2.531593 -0.000529 7 7 0 0.025135 -0.103945 0.000026 8 1 0 0.009327 -1.128857 0.000046 9 6 0 1.231563 0.474319 0.000005 10 1 0 1.337878 1.552481 -0.000010 11 6 0 2.478533 -0.336028 -0.000006 12 1 0 3.089774 -0.105486 -0.885818 13 1 0 3.089810 -0.105449 0.885771 14 1 0 2.305644 -1.418664 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082448 0.000000 3 C 1.485765 2.193524 0.000000 4 H 2.138878 2.558749 1.099785 0.000000 5 H 2.138883 2.559059 1.099785 1.775509 0.000000 6 H 2.167343 3.110516 1.098339 1.768606 1.768616 7 N 1.340363 2.096171 2.497752 3.216400 3.216115 8 H 2.012481 2.320970 3.392237 4.031496 4.031304 9 C 2.402516 3.352122 2.994083 3.750100 3.749566 10 H 2.720015 3.788222 2.730034 3.461315 3.460667 11 C 3.744161 4.555695 4.479922 5.205450 5.204888 12 H 4.393791 5.236292 4.990705 5.559189 5.834651 13 H 4.393802 5.236296 4.990718 5.835182 5.558504 14 H 3.971384 4.571078 4.994876 5.698646 5.698182 6 7 8 9 10 6 H 0.000000 7 N 2.671602 0.000000 8 H 3.684658 1.025033 0.000000 9 C 2.633410 1.337856 2.015945 0.000000 10 H 2.005488 2.113538 2.992427 1.083391 0.000000 11 C 4.071915 2.464351 2.593368 1.487144 2.206254 12 H 4.472453 3.190099 3.364699 2.138645 2.569562 13 H 4.472660 3.190107 3.364706 2.138644 2.569554 14 H 4.795003 2.632338 2.314532 2.176473 3.124784 11 12 13 14 11 C 0.000000 12 H 1.100648 0.000000 13 H 1.100649 1.771589 0.000000 14 H 1.096354 1.767486 1.767486 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 1.290635 0.638326 0.000018 2 1 0 1.842876 1.569306 0.000066 3 6 0 2.097252 -0.609419 -0.000019 4 1 0 2.745187 -0.654475 -0.887530 5 1 0 2.744485 -0.654990 0.887978 6 1 0 1.483689 -1.520401 -0.000535 7 7 0 -0.049409 0.667536 0.000019 8 1 0 -0.477907 1.598709 0.000039 9 6 0 -0.887652 -0.375156 -0.000002 10 1 0 -0.517777 -1.393453 -0.000017 11 6 0 -2.362330 -0.183006 -0.000013 12 1 0 -2.814002 -0.654979 -0.885824 13 1 0 -2.814018 -0.655027 0.885765 14 1 0 -2.674097 0.868086 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4868648 2.5666058 2.2642617 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5508958813 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\react_opt_geom_correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.245057035933E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0013 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 0.000099250 0.000266392 -0.000000217 2 1 -0.000156789 -0.000091268 -0.000000351 3 6 -0.000242622 -0.000125497 -0.000000313 4 1 0.000057573 -0.000026402 0.000033016 5 1 0.000057961 -0.000026068 -0.000032456 6 1 0.000106643 0.000070949 -0.000000182 7 7 -0.000014503 0.000026926 0.000000448 8 1 0.000023913 -0.000095214 0.000000030 9 6 0.000108628 -0.000076824 -0.000000013 10 1 0.000012643 0.000019355 0.000000102 11 6 -0.000018280 0.000034652 0.000000109 12 1 -0.000010454 0.000003304 0.000004484 13 1 -0.000010487 0.000003284 -0.000004620 14 1 -0.000013475 0.000016410 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266392 RMS 0.000076535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000181075 RMS 0.000044737 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.25D-06 DEPred=-2.95D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-03 DXNew= 5.0454D-01 1.3631D-02 Trust test= 1.10D+00 RLast= 4.54D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00939 0.00939 0.01585 0.01593 0.02502 Eigenvalues --- 0.02502 0.02502 0.06932 0.06987 0.07091 Eigenvalues --- 0.07398 0.15481 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16325 Eigenvalues --- 0.20040 0.21968 0.23736 0.29008 0.33610 Eigenvalues --- 0.33611 0.33613 0.33681 0.33894 0.34090 Eigenvalues --- 0.34737 0.35770 0.41487 0.43381 0.57443 Eigenvalues --- 0.71310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.05749414D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11244 -0.11244 Iteration 1 RMS(Cart)= 0.00017562 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04553 0.00018 0.00027 0.00048 0.00075 2.04628 R2 2.80769 -0.00010 0.00017 -0.00052 -0.00034 2.80735 R3 2.53292 0.00010 0.00006 0.00010 0.00016 2.53307 R4 2.07829 -0.00006 -0.00001 -0.00022 -0.00023 2.07806 R5 2.07829 -0.00006 -0.00001 -0.00022 -0.00023 2.07806 R6 2.07556 0.00013 0.00011 0.00038 0.00049 2.07605 R7 1.93703 0.00009 0.00013 0.00021 0.00034 1.93737 R8 2.52818 0.00006 0.00004 0.00006 0.00010 2.52828 R9 2.04731 0.00002 0.00000 0.00006 0.00006 2.04737 R10 2.81029 -0.00008 0.00005 -0.00028 -0.00023 2.81007 R11 2.07992 -0.00001 0.00001 -0.00003 -0.00003 2.07990 R12 2.07992 -0.00001 0.00001 -0.00003 -0.00003 2.07990 R13 2.07181 -0.00001 0.00000 -0.00005 -0.00005 2.07176 A1 2.03232 -0.00004 0.00003 -0.00023 -0.00020 2.03212 A2 2.08439 -0.00002 -0.00009 -0.00008 -0.00017 2.08423 A3 2.16647 0.00006 0.00006 0.00031 0.00036 2.16684 A4 1.93293 -0.00001 0.00008 -0.00008 0.00001 1.93294 A5 1.93294 -0.00001 0.00008 -0.00008 0.00001 1.93295 A6 1.97498 0.00001 -0.00008 -0.00008 -0.00016 1.97482 A7 1.87881 0.00003 0.00006 0.00039 0.00045 1.87926 A8 1.87000 -0.00001 -0.00008 -0.00007 -0.00014 1.86985 A9 1.87001 -0.00001 -0.00008 -0.00007 -0.00014 1.86986 A10 2.02387 0.00001 0.00005 0.00007 0.00012 2.02399 A11 2.22613 0.00002 -0.00014 0.00015 0.00000 2.22613 A12 2.03319 -0.00004 0.00010 -0.00022 -0.00012 2.03307 A13 2.11605 0.00000 -0.00003 0.00003 0.00000 2.11605 A14 2.11835 0.00002 0.00007 0.00007 0.00013 2.11849 A15 2.04878 -0.00002 -0.00004 -0.00009 -0.00013 2.04865 A16 1.93000 -0.00001 0.00001 -0.00004 -0.00003 1.92997 A17 1.93000 -0.00001 0.00001 -0.00004 -0.00003 1.92997 A18 1.98871 -0.00002 0.00000 -0.00014 -0.00014 1.98857 A19 1.87065 0.00001 -0.00001 0.00008 0.00007 1.87073 A20 1.86966 0.00001 -0.00001 0.00008 0.00007 1.86973 A21 1.86966 0.00001 -0.00001 0.00008 0.00007 1.86973 D1 -1.04111 -0.00001 -0.00009 -0.00016 -0.00025 -1.04136 D2 1.04201 0.00001 0.00010 0.00023 0.00032 1.04233 D3 -3.14113 0.00000 0.00000 0.00003 0.00003 -3.14110 D4 2.10051 -0.00001 -0.00009 -0.00016 -0.00025 2.10025 D5 -2.09956 0.00001 0.00010 0.00023 0.00032 -2.09924 D6 0.00048 0.00000 0.00000 0.00003 0.00003 0.00052 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D12 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D14 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D15 2.10698 0.00000 0.00000 -0.00002 -0.00003 2.10695 D16 -2.10701 0.00000 0.00000 0.00002 0.00002 -2.10698 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -1.03461 0.00000 0.00000 -0.00002 -0.00003 -1.03464 D19 1.03459 0.00000 0.00000 0.00002 0.00003 1.03462 D20 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.071709D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4858 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.3404 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0998 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0998 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.0983 -DE/DX = 0.0001 ! ! R7 R(7,8) 1.025 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.3379 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,11) 1.4871 -DE/DX = -0.0001 ! ! R11 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4433 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.427 -DE/DX = 0.0 ! ! A3 A(3,1,7) 124.1297 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 110.7488 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7492 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.158 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6479 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.1429 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.1437 -DE/DX = 0.0 ! ! A10 A(1,7,8) 115.9592 -DE/DX = 0.0 ! ! A11 A(1,7,9) 127.5479 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.4929 -DE/DX = 0.0 ! ! A13 A(7,9,10) 121.2409 -DE/DX = 0.0 ! ! A14 A(7,9,11) 121.3728 -DE/DX = 0.0 ! ! A15 A(10,9,11) 117.3863 -DE/DX = 0.0 ! ! A16 A(9,11,12) 110.5808 -DE/DX = 0.0 ! ! A17 A(9,11,13) 110.5807 -DE/DX = 0.0 ! ! A18 A(9,11,14) 113.9448 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1806 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1236 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1236 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -59.6511 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 59.7029 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -179.9734 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 120.3501 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -120.2959 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 0.0278 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -179.9983 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -179.9995 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D12 D(1,7,9,11) -179.9993 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) -179.9996 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) 0.0007 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) 120.7209 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) -120.7225 -DE/DX = 0.0 ! ! D17 D(7,9,11,14) -0.0009 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -59.2788 -DE/DX = 0.0 ! ! D19 D(10,9,11,13) 59.2778 -DE/DX = 0.0 ! ! D20 D(10,9,11,14) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170802 0.501289 0.000025 2 1 0 -2.071032 -0.099776 0.000072 3 6 0 -1.359253 1.975054 -0.000012 4 1 0 -1.924147 2.295593 -0.887523 5 1 0 -1.923291 2.295754 0.887985 6 1 0 -0.412356 2.531593 -0.000529 7 7 0 0.025135 -0.103945 0.000026 8 1 0 0.009327 -1.128857 0.000046 9 6 0 1.231563 0.474319 0.000005 10 1 0 1.337878 1.552481 -0.000010 11 6 0 2.478533 -0.336028 -0.000006 12 1 0 3.089774 -0.105486 -0.885818 13 1 0 3.089810 -0.105449 0.885771 14 1 0 2.305644 -1.418664 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082448 0.000000 3 C 1.485765 2.193524 0.000000 4 H 2.138878 2.558749 1.099785 0.000000 5 H 2.138883 2.559059 1.099785 1.775509 0.000000 6 H 2.167343 3.110516 1.098339 1.768606 1.768616 7 N 1.340363 2.096171 2.497752 3.216400 3.216115 8 H 2.012481 2.320970 3.392237 4.031496 4.031304 9 C 2.402516 3.352122 2.994083 3.750100 3.749566 10 H 2.720015 3.788222 2.730034 3.461315 3.460667 11 C 3.744161 4.555695 4.479922 5.205450 5.204888 12 H 4.393791 5.236292 4.990705 5.559189 5.834651 13 H 4.393802 5.236296 4.990718 5.835182 5.558504 14 H 3.971384 4.571078 4.994876 5.698646 5.698182 6 7 8 9 10 6 H 0.000000 7 N 2.671602 0.000000 8 H 3.684658 1.025033 0.000000 9 C 2.633410 1.337856 2.015945 0.000000 10 H 2.005488 2.113538 2.992427 1.083391 0.000000 11 C 4.071915 2.464351 2.593368 1.487144 2.206254 12 H 4.472453 3.190099 3.364699 2.138645 2.569562 13 H 4.472660 3.190107 3.364706 2.138644 2.569554 14 H 4.795003 2.632338 2.314532 2.176473 3.124784 11 12 13 14 11 C 0.000000 12 H 1.100648 0.000000 13 H 1.100649 1.771589 0.000000 14 H 1.096354 1.767486 1.767486 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 1.290635 0.638326 0.000018 2 1 0 1.842876 1.569306 0.000066 3 6 0 2.097252 -0.609419 -0.000019 4 1 0 2.745187 -0.654475 -0.887530 5 1 0 2.744485 -0.654990 0.887978 6 1 0 1.483689 -1.520401 -0.000535 7 7 0 -0.049409 0.667536 0.000019 8 1 0 -0.477907 1.598709 0.000039 9 6 0 -0.887652 -0.375156 -0.000002 10 1 0 -0.517777 -1.393453 -0.000017 11 6 0 -2.362330 -0.183006 -0.000013 12 1 0 -2.814002 -0.654979 -0.885824 13 1 0 -2.814018 -0.655027 0.885765 14 1 0 -2.674097 0.868086 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4868648 2.5666058 2.2642617 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19322 -0.97893 -0.93582 -0.82445 -0.73840 Alpha occ. eigenvalues -- -0.63026 -0.59518 -0.54211 -0.50665 -0.49461 Alpha occ. eigenvalues -- -0.48224 -0.46997 -0.45175 -0.44259 -0.26330 Alpha virt. eigenvalues -- 0.04009 0.10480 0.16230 0.17537 0.20201 Alpha virt. eigenvalues -- 0.21491 0.21685 0.22267 0.22612 0.22939 Alpha virt. eigenvalues -- 0.24439 0.24642 0.25280 0.26400 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19322 -0.97893 -0.93582 -0.82445 -0.73840 1 1 C 1S 0.30577 -0.37039 0.19298 0.31953 -0.28685 2 1PX -0.21152 -0.00502 0.20138 -0.06564 0.15222 3 1PY -0.00644 0.04581 -0.17716 0.20754 0.02260 4 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 5 2 H 1S 0.08865 -0.15208 0.07373 0.22134 -0.08446 6 3 C 1S 0.08915 -0.33754 0.56307 -0.13513 0.25730 7 1PX -0.05427 0.03577 -0.00392 -0.01861 0.18593 8 1PY 0.03288 -0.06337 0.01798 0.11008 -0.14010 9 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4 H 1S 0.02761 -0.14286 0.25456 -0.06758 0.18653 11 5 H 1S 0.02761 -0.14286 0.25455 -0.06759 0.18650 12 6 H 1S 0.05087 -0.13382 0.25610 -0.11844 0.10824 13 7 N 1S 0.76881 -0.02388 -0.21372 -0.01727 0.11155 14 1PX 0.01087 -0.29813 0.01829 0.32651 -0.39215 15 1PY -0.03154 -0.06173 -0.13875 0.37171 0.40087 16 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 17 8 H 1S 0.27566 0.03467 -0.13335 0.12214 0.37627 18 9 C 1S 0.31308 0.35539 0.19057 -0.34872 -0.23671 19 1PX 0.12976 -0.16982 -0.11954 -0.24755 -0.11040 20 1PY 0.16869 0.05862 -0.08522 -0.06608 0.24880 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.09269 0.10384 0.12491 -0.17466 -0.25410 23 11 C 1S 0.09490 0.50117 0.36656 0.34890 -0.01323 24 1PX 0.06267 0.07342 0.01319 -0.17979 -0.03247 25 1PY 0.01994 0.00218 -0.02568 0.00936 0.11638 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.02953 0.21155 0.17012 0.19601 -0.03103 28 13 H 1S 0.02953 0.21155 0.17012 0.19601 -0.03103 29 14 H 1S 0.05128 0.22297 0.15238 0.19725 0.07291 6 7 8 9 10 O O O O O Eigenvalues -- -0.63026 -0.59518 -0.54211 -0.50665 -0.49461 1 1 C 1S 0.22310 0.16620 -0.00001 0.00001 0.07497 2 1PX 0.40581 0.25963 -0.00002 -0.00001 -0.09607 3 1PY 0.27657 -0.09445 -0.00001 -0.00004 -0.13697 4 1PZ 0.00001 0.00001 0.34597 0.23194 -0.00003 5 2 H 1S 0.39418 0.12418 -0.00001 -0.00002 -0.07562 6 3 C 1S -0.06800 -0.04713 0.00000 0.00001 0.01703 7 1PX 0.08682 -0.03764 0.00001 -0.00004 -0.38135 8 1PY 0.25235 0.31671 -0.00002 -0.00002 -0.12209 9 1PZ 0.00001 0.00003 0.34563 0.52783 -0.00002 10 4 H 1S -0.00377 -0.04622 -0.19172 -0.30657 -0.15151 11 5 H 1S -0.00387 -0.04627 0.19184 0.30672 -0.15132 12 6 H 1S -0.18495 -0.20035 -0.00010 -0.00015 0.23074 13 7 N 1S -0.12855 -0.00745 0.00000 0.00000 -0.10120 14 1PX -0.24947 -0.19013 0.00001 0.00001 0.11191 15 1PY 0.17398 -0.36479 -0.00001 0.00001 0.11084 16 1PZ 0.00001 0.00000 0.50610 0.07126 -0.00002 17 8 H 1S 0.15472 -0.18681 0.00000 0.00000 0.02687 18 9 C 1S 0.28065 -0.11829 0.00001 0.00001 0.06085 19 1PX -0.16733 0.15605 -0.00001 -0.00005 -0.31802 20 1PY -0.07660 0.46729 -0.00002 0.00001 0.03961 21 1PZ 0.00000 0.00002 0.37455 -0.14113 0.00000 22 10 H 1S 0.14413 -0.31717 0.00000 -0.00002 -0.04263 23 11 C 1S -0.10909 0.04399 0.00000 0.00000 0.01386 24 1PX 0.33137 -0.13538 0.00000 0.00006 0.40295 25 1PY -0.06548 0.30480 -0.00003 -0.00001 0.44928 26 1PZ 0.00001 0.00001 0.42465 -0.52066 0.00006 27 12 H 1S -0.12013 -0.03005 -0.23508 0.30286 -0.25582 28 13 H 1S -0.12013 -0.03005 0.23508 -0.30288 -0.25576 29 14 H 1S -0.14956 0.23627 -0.00001 -0.00002 0.24835 11 12 13 14 15 O O O O O Eigenvalues -- -0.48224 -0.46997 -0.45175 -0.44259 -0.26330 1 1 C 1S -0.06869 0.00127 0.00000 -0.04335 -0.00001 2 1PX -0.20022 0.21317 -0.00002 -0.02417 0.00000 3 1PY 0.43910 0.16199 -0.00010 -0.37250 -0.00003 4 1PZ 0.00004 0.00006 0.24718 -0.00004 0.68233 5 2 H 1S 0.16172 0.19037 -0.00006 -0.29084 0.00000 6 3 C 1S -0.03573 -0.03255 0.00001 0.02563 0.00000 7 1PX 0.50455 -0.25778 0.00001 0.20288 0.00001 8 1PY -0.24787 -0.17360 0.00009 0.46365 0.00001 9 1PZ 0.00000 -0.00001 -0.40673 0.00007 -0.11260 10 4 H 1S 0.21012 -0.12587 0.25745 0.09192 0.11223 11 5 H 1S 0.20997 -0.12571 -0.25758 0.09174 -0.11229 12 6 H 1S -0.06894 0.23555 0.00009 -0.35911 0.00006 13 7 N 1S -0.01208 -0.05811 0.00001 0.01570 0.00000 14 1PX 0.18650 -0.19308 0.00002 0.07788 0.00000 15 1PY -0.13645 0.08476 0.00001 0.17895 0.00000 16 1PZ 0.00003 0.00008 0.59356 -0.00005 -0.00009 17 8 H 1S -0.18021 0.15150 0.00001 0.15862 0.00000 18 9 C 1S 0.08259 -0.00419 -0.00001 0.02119 -0.00001 19 1PX 0.04812 0.42200 -0.00006 0.07420 0.00000 20 1PY -0.02180 -0.25793 0.00000 -0.33050 0.00001 21 1PZ 0.00001 0.00002 0.27314 -0.00003 -0.67769 22 10 H 1S 0.05650 0.30640 -0.00002 0.24004 0.00000 23 11 C 1S 0.00716 -0.06007 0.00001 -0.02913 0.00000 24 1PX 0.05792 -0.40610 0.00005 -0.06795 0.00000 25 1PY 0.35824 0.25152 0.00001 0.26381 0.00000 26 1PZ -0.00004 -0.00006 -0.34397 0.00003 0.11173 27 12 H 1S -0.12780 0.01310 0.21864 -0.08241 -0.11133 28 13 H 1S -0.12785 0.01302 -0.21867 -0.08239 0.11133 29 14 H 1S 0.25043 0.25662 -0.00001 0.21596 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04009 0.10480 0.16230 0.17537 0.20201 1 1 C 1S 0.00000 -0.23450 0.01050 -0.23606 -0.18077 2 1PX 0.00000 0.41507 0.27312 -0.07527 -0.22502 3 1PY 0.00002 0.01351 -0.26044 0.40286 0.13155 4 1PZ -0.54075 0.00000 -0.00001 0.00001 0.00001 5 2 H 1S -0.00001 0.04559 0.10330 -0.14972 0.16748 6 3 C 1S 0.00000 0.01945 -0.11600 0.14953 0.08636 7 1PX 0.00000 -0.00458 0.19082 -0.23149 -0.28035 8 1PY 0.00000 0.01674 -0.26665 0.41391 0.13499 9 1PZ 0.01755 0.00000 0.00000 0.00002 -0.00004 10 4 H 1S -0.07830 -0.05095 -0.05090 0.04021 0.11821 11 5 H 1S 0.07834 -0.05089 -0.05089 0.04024 0.11814 12 6 H 1S -0.00004 0.05210 -0.02530 0.10796 -0.11486 13 7 N 1S 0.00000 0.56229 -0.00263 -0.01713 -0.00284 14 1PX 0.00000 0.00731 0.17580 0.08971 -0.11625 15 1PY -0.00001 0.00338 -0.21649 0.18890 -0.24766 16 1PZ 0.62042 0.00000 0.00000 0.00000 -0.00001 17 8 H 1S 0.00000 -0.47275 0.33369 -0.14702 0.15838 18 9 C 1S 0.00000 -0.23600 -0.24986 -0.11202 -0.02443 19 1PX 0.00001 -0.23499 0.37115 0.44659 -0.06651 20 1PY 0.00001 -0.31522 -0.17799 0.09180 -0.25488 21 1PZ -0.54611 0.00000 0.00000 0.00001 0.00000 22 10 H 1S 0.00000 0.02812 -0.13798 0.02315 -0.23433 23 11 C 1S 0.00000 0.04356 0.16263 0.12890 -0.04674 24 1PX 0.00000 0.04184 0.48493 0.40511 -0.01621 25 1PY 0.00000 0.00388 -0.07997 0.03352 -0.44554 26 1PZ 0.01317 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S -0.07643 -0.05141 0.04645 0.10598 -0.19305 28 13 H 1S 0.07643 -0.05141 0.04645 0.10598 -0.19305 29 14 H 1S 0.00000 0.04630 0.08749 -0.02872 0.47498 21 22 23 24 25 V V V V V Eigenvalues -- 0.21491 0.21685 0.22267 0.22612 0.22939 1 1 C 1S -0.14141 -0.00002 -0.31248 -0.00009 0.08925 2 1PX -0.24354 -0.00002 0.09390 -0.00013 -0.35851 3 1PY -0.11240 0.00000 0.14737 -0.00001 -0.10975 4 1PZ -0.00001 -0.01276 0.00003 -0.08524 0.00003 5 2 H 1S 0.35230 0.00003 0.07046 0.00013 0.18721 6 3 C 1S 0.01981 0.00000 0.05710 -0.00004 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0.09483 -0.23698 19 1PX 0.07993 -0.00818 0.22637 -0.15294 20 1PY 0.36856 0.15522 -0.24001 0.14645 21 1PZ 0.00001 0.00000 0.00000 0.00000 22 10 H 1S 0.25067 0.31786 -0.30526 0.35586 23 11 C 1S 0.10605 0.45173 0.43694 -0.06449 24 1PX -0.07797 -0.12290 -0.09384 0.03850 25 1PY -0.14265 -0.09004 0.01335 -0.02143 26 1PZ 0.00000 0.00000 0.00000 0.00000 27 12 H 1S -0.13714 -0.33689 -0.26803 0.03484 28 13 H 1S -0.13714 -0.33689 -0.26803 0.03484 29 14 H 1S 0.03748 -0.20864 -0.25224 0.04560 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08385 2 1PX 0.10593 0.88047 3 1PY 0.05728 0.02353 1.07817 4 1PZ 0.00000 0.00000 -0.00001 1.40033 5 2 H 1S 0.59454 0.36835 0.68253 0.00003 0.83209 6 3 C 1S 0.24706 0.20479 -0.37044 -0.00001 -0.00853 7 1PX -0.29827 -0.11749 0.37408 0.00002 0.00308 8 1PY 0.41770 0.33242 -0.47938 -0.00001 -0.01975 9 1PZ 0.00001 0.00001 -0.00001 0.12927 0.00000 10 4 H 1S -0.00616 0.01775 0.00013 0.00556 -0.00052 11 5 H 1S -0.00614 0.01773 0.00014 -0.00557 -0.00049 12 6 H 1S 0.01798 -0.02161 0.00772 0.00001 0.06258 13 7 N 1S 0.25547 -0.48430 -0.02161 0.00000 -0.03749 14 1PX 0.47759 -0.63996 -0.00567 0.00000 -0.01323 15 1PY -0.04310 0.04393 0.12541 -0.00001 0.00339 16 1PZ 0.00000 0.00000 -0.00002 0.67655 0.00000 17 8 H 1S -0.02402 0.08034 0.00073 0.00000 -0.01219 18 9 C 1S -0.00346 0.03324 0.02186 0.00000 0.05660 19 1PX -0.01829 0.06095 0.00617 0.00000 0.05411 20 1PY -0.00005 0.06575 0.01922 0.00001 0.06490 21 1PZ 0.00000 0.00000 0.00002 -0.59610 0.00000 22 10 H 1S -0.01318 0.01250 0.00146 0.00000 0.00548 23 11 C 1S 0.02824 -0.04281 -0.00489 0.00000 -0.00565 24 1PX 0.05293 -0.08005 -0.00645 0.00000 -0.01307 25 1PY 0.00790 -0.01478 0.00087 0.00000 -0.00212 26 1PZ 0.00000 0.00000 0.00000 0.03474 0.00000 27 12 H 1S -0.00713 0.01551 0.00135 -0.06601 0.00607 28 13 H 1S -0.00713 0.01551 0.00134 0.06601 0.00607 29 14 H 1S 0.00580 -0.01399 -0.00228 0.00000 -0.00495 6 7 8 9 10 6 3 C 1S 1.06705 7 1PX 0.03235 1.11143 8 1PY -0.04850 0.07616 1.04522 9 1PZ 0.00000 0.00000 -0.00001 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26 1PZ 1.16443 27 12 H 1S 0.85041 28 13 H 1S 0.85041 29 14 H 1S 0.86973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.442814 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832089 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.376047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857218 7 N 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 N 4.778627 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783228 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.432742 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396782 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850411 0.000000 14 H 0.000000 0.869726 Mulliken charges: 1 1 C -0.442814 2 H 0.167911 3 C -0.376047 4 H 0.142983 5 H 0.142982 6 H 0.142782 7 N 0.221373 8 H 0.216772 9 C -0.432742 10 H 0.184130 11 C -0.396782 12 H 0.149588 13 H 0.149589 14 H 0.130274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.274903 3 C 0.052700 7 N 0.438145 9 C -0.248612 11 C 0.032669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8589 Y= 1.2641 Z= 0.0000 Tot= 1.5283 N-N= 1.155508958813D+02 E-N=-1.933852227832D+02 KE=-1.856860135625D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193219 -1.031187 2 O -0.978926 -0.989465 3 O -0.935823 -0.949096 4 O -0.824450 -0.797642 5 O -0.738402 -0.707815 6 O -0.630260 -0.614649 7 O -0.595177 -0.558412 8 O -0.542107 -0.519233 9 O -0.506649 -0.515037 10 O -0.494613 -0.483537 11 O -0.482245 -0.461935 12 O -0.469973 -0.463218 13 O -0.451753 -0.445151 14 O -0.442586 -0.450257 15 O -0.263295 -0.297664 16 V 0.040094 -0.221541 17 V 0.104798 -0.223345 18 V 0.162302 -0.176712 19 V 0.175371 -0.161349 20 V 0.202007 -0.199681 21 V 0.214908 -0.206358 22 V 0.216845 -0.213945 23 V 0.222666 -0.174602 24 V 0.226124 -0.213275 25 V 0.229394 -0.175298 26 V 0.244386 -0.178108 27 V 0.246424 -0.227979 28 V 0.252804 -0.199529 29 V 0.264001 -0.208086 Total kinetic energy from orbitals=-1.856860135625D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||react_opt_geom_correct||0,1|C,-1.1708015474,0.5012885688,0.000 0247422|H,-2.0710321393,-0.0997761738,0.0000724809|C,-1.3592527394,1.9 750538392,-0.0000124254|H,-1.924146664,2.2955929728,-0.8875234489|H,-1 .9232909753,2.2957543642,0.8879849107|H,-0.4123558696,2.5315927428,-0. 000528746|N,0.0251351459,-0.1039453685,0.0000256841|H,0.009327326,-1.1 28856704,0.0000458183|C,1.2315633429,0.474318937,0.0000045062|H,1.3378 783672,1.5524808898,-0.0000103386|C,2.4785333916,-0.336027772,-0.00000 6199|H,3.0897743724,-0.1054856092,-0.8858175033|H,3.0898104396,-0.1054 491156,0.8857712875|H,2.3056436693,-1.4186643216,0.0000204213||Version =EM64W-G09RevD.01|State=1-A|HF=0.0245057|RMSD=5.255e-009|RMSF=7.654e-0 05|Dipole=0.089906,-0.5945302,0.0000111|PG=C01 [X(C4H9N1)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:10:03 2018. 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\react_opt_geom_correct.chk" ---------------------- react_opt_geom_correct ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1708015474,0.5012885688,0.0000247422 H,0,-2.0710321393,-0.0997761738,0.0000724809 C,0,-1.3592527394,1.9750538392,-0.0000124254 H,0,-1.924146664,2.2955929728,-0.8875234489 H,0,-1.9232909753,2.2957543642,0.8879849107 H,0,-0.4123558696,2.5315927428,-0.000528746 N,0,0.0251351459,-0.1039453685,0.0000256841 H,0,0.009327326,-1.128856704,0.0000458183 C,0,1.2315633429,0.474318937,0.0000045062 H,0,1.3378783672,1.5524808898,-0.0000103386 C,0,2.4785333916,-0.336027772,-0.000006199 H,0,3.0897743724,-0.1054856092,-0.8858175033 H,0,3.0898104396,-0.1054491156,0.8857712875 H,0,2.3056436693,-1.4186643216,0.0000204213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4858 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3404 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0998 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0998 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.025 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.3379 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.4871 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4433 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.427 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 124.1297 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.7488 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.7492 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 113.158 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.6479 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 107.1429 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 107.1437 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 115.9592 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 127.5479 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.4929 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 121.2409 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 121.3728 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.3863 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 110.5808 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 110.5807 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 113.9448 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.1806 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.1236 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.1236 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -59.6511 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 59.7029 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -179.9734 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 120.3501 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,5) -120.2959 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,6) 0.0278 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -179.9983 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -179.9995 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,9) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,7,9,10) 0.0004 calculate D2E/DX2 analytically ! ! D12 D(1,7,9,11) -179.9993 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,10) -179.9996 calculate D2E/DX2 analytically ! ! D14 D(8,7,9,11) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(7,9,11,12) 120.7209 calculate D2E/DX2 analytically ! ! D16 D(7,9,11,13) -120.7225 calculate D2E/DX2 analytically ! ! D17 D(7,9,11,14) -0.0009 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,12) -59.2788 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,13) 59.2778 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,14) 179.9994 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 -1.170802 0.501289 0.000025 2 1 0 -2.071032 -0.099776 0.000072 3 6 0 -1.359253 1.975054 -0.000012 4 1 0 -1.924147 2.295593 -0.887523 5 1 0 -1.923291 2.295754 0.887985 6 1 0 -0.412356 2.531593 -0.000529 7 7 0 0.025135 -0.103945 0.000026 8 1 0 0.009327 -1.128857 0.000046 9 6 0 1.231563 0.474319 0.000005 10 1 0 1.337878 1.552481 -0.000010 11 6 0 2.478533 -0.336028 -0.000006 12 1 0 3.089774 -0.105486 -0.885818 13 1 0 3.089810 -0.105449 0.885771 14 1 0 2.305644 -1.418664 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082448 0.000000 3 C 1.485765 2.193524 0.000000 4 H 2.138878 2.558749 1.099785 0.000000 5 H 2.138883 2.559059 1.099785 1.775509 0.000000 6 H 2.167343 3.110516 1.098339 1.768606 1.768616 7 N 1.340363 2.096171 2.497752 3.216400 3.216115 8 H 2.012481 2.320970 3.392237 4.031496 4.031304 9 C 2.402516 3.352122 2.994083 3.750100 3.749566 10 H 2.720015 3.788222 2.730034 3.461315 3.460667 11 C 3.744161 4.555695 4.479922 5.205450 5.204888 12 H 4.393791 5.236292 4.990705 5.559189 5.834651 13 H 4.393802 5.236296 4.990718 5.835182 5.558504 14 H 3.971384 4.571078 4.994876 5.698646 5.698182 6 7 8 9 10 6 H 0.000000 7 N 2.671602 0.000000 8 H 3.684658 1.025033 0.000000 9 C 2.633410 1.337856 2.015945 0.000000 10 H 2.005488 2.113538 2.992427 1.083391 0.000000 11 C 4.071915 2.464351 2.593368 1.487144 2.206254 12 H 4.472453 3.190099 3.364699 2.138645 2.569562 13 H 4.472660 3.190107 3.364706 2.138644 2.569554 14 H 4.795003 2.632338 2.314532 2.176473 3.124784 11 12 13 14 11 C 0.000000 12 H 1.100648 0.000000 13 H 1.100649 1.771589 0.000000 14 H 1.096354 1.767486 1.767486 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 1.290635 0.638326 0.000018 2 1 0 1.842876 1.569306 0.000066 3 6 0 2.097252 -0.609419 -0.000019 4 1 0 2.745187 -0.654475 -0.887530 5 1 0 2.744485 -0.654990 0.887978 6 1 0 1.483689 -1.520401 -0.000535 7 7 0 -0.049409 0.667536 0.000019 8 1 0 -0.477907 1.598709 0.000039 9 6 0 -0.887652 -0.375156 -0.000002 10 1 0 -0.517777 -1.393453 -0.000017 11 6 0 -2.362330 -0.183006 -0.000013 12 1 0 -2.814002 -0.654979 -0.885824 13 1 0 -2.814018 -0.655027 0.885765 14 1 0 -2.674097 0.868086 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4868648 2.5666058 2.2642617 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.438947357178 1.206261846978 0.000034547731 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 3.482531793395 2.965559033134 0.000124760810 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 C3 Shell 3 SP 6 bf 6 - 9 3.963231752023 -1.151634533827 -0.000035688890 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 H4 Shell 4 S 6 bf 10 - 10 5.187652387761 -1.236778755797 -1.677188463321 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 H5 Shell 5 S 6 bf 11 - 11 5.186325789097 -1.237752355875 1.678036083083 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 2.803765341923 -2.873142302061 -0.001011393424 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 N7 Shell 7 SP 6 bf 13 - 16 -0.093369910843 1.261460243005 0.000036327521 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.903114122947 3.021121469869 0.000074375646 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 C9 Shell 9 SP 6 bf 18 - 21 -1.677420083630 -0.708942304852 -0.000003692809 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 H10 Shell 10 S 6 bf 22 - 22 -0.978456216881 -2.633244043946 -0.000031745407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -4.464157139709 -0.345831219868 -0.000023922779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -5.317692330395 -1.237730304774 -1.673964693288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -5.317724008173 -1.237821944213 1.673852941454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 -5.053310573050 1.640444772051 0.000026382287 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5508958813 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\react_opt_geom_correct.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=892127. 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) = 0.245057035930E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.32D-01 Max=5.66D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.89D-02 Max=3.15D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.37D-02 Max=6.79D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.56D-03 Max=6.27D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.97D-04 Max=6.69D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=2.34D-05 Max=1.10D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 44 RMS=2.48D-06 Max=1.44D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=2.77D-07 Max=1.03D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=3.22D-08 Max=1.28D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=1.80D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 48.86 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19322 -0.97893 -0.93582 -0.82445 -0.73840 Alpha occ. eigenvalues -- -0.63026 -0.59518 -0.54211 -0.50665 -0.49461 Alpha occ. eigenvalues -- -0.48224 -0.46997 -0.45175 -0.44259 -0.26330 Alpha virt. eigenvalues -- 0.04009 0.10480 0.16230 0.17537 0.20201 Alpha virt. eigenvalues -- 0.21491 0.21685 0.22267 0.22612 0.22939 Alpha virt. eigenvalues -- 0.24439 0.24642 0.25280 0.26400 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19322 -0.97893 -0.93582 -0.82445 -0.73840 1 1 C 1S 0.30577 -0.37039 0.19298 0.31953 -0.28685 2 1PX -0.21152 -0.00502 0.20138 -0.06564 0.15222 3 1PY -0.00644 0.04581 -0.17716 0.20754 0.02260 4 1PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 5 2 H 1S 0.08865 -0.15208 0.07373 0.22134 -0.08446 6 3 C 1S 0.08915 -0.33754 0.56307 -0.13513 0.25730 7 1PX -0.05427 0.03577 -0.00392 -0.01861 0.18593 8 1PY 0.03288 -0.06337 0.01798 0.11008 -0.14010 9 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4 H 1S 0.02761 -0.14286 0.25456 -0.06758 0.18653 11 5 H 1S 0.02761 -0.14286 0.25455 -0.06759 0.18650 12 6 H 1S 0.05087 -0.13382 0.25610 -0.11844 0.10824 13 7 N 1S 0.76881 -0.02388 -0.21372 -0.01727 0.11155 14 1PX 0.01087 -0.29813 0.01829 0.32651 -0.39215 15 1PY -0.03154 -0.06173 -0.13875 0.37171 0.40087 16 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 17 8 H 1S 0.27566 0.03467 -0.13335 0.12214 0.37627 18 9 C 1S 0.31308 0.35539 0.19057 -0.34872 -0.23671 19 1PX 0.12976 -0.16982 -0.11954 -0.24755 -0.11040 20 1PY 0.16869 0.05862 -0.08522 -0.06608 0.24880 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.09269 0.10384 0.12491 -0.17466 -0.25410 23 11 C 1S 0.09490 0.50117 0.36656 0.34890 -0.01323 24 1PX 0.06267 0.07342 0.01319 -0.17979 -0.03247 25 1PY 0.01994 0.00218 -0.02568 0.00936 0.11638 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.02953 0.21155 0.17012 0.19601 -0.03103 28 13 H 1S 0.02953 0.21155 0.17012 0.19601 -0.03103 29 14 H 1S 0.05128 0.22297 0.15238 0.19725 0.07291 6 7 8 9 10 O O O O O Eigenvalues -- -0.63026 -0.59518 -0.54211 -0.50665 -0.49461 1 1 C 1S 0.22310 0.16620 -0.00001 0.00001 0.07497 2 1PX 0.40581 0.25963 -0.00002 -0.00001 -0.09607 3 1PY 0.27657 -0.09445 -0.00001 -0.00004 -0.13697 4 1PZ 0.00001 0.00001 0.34597 0.23194 -0.00003 5 2 H 1S 0.39418 0.12418 -0.00001 -0.00002 -0.07562 6 3 C 1S -0.06800 -0.04713 0.00000 0.00001 0.01703 7 1PX 0.08682 -0.03764 0.00001 -0.00004 -0.38135 8 1PY 0.25235 0.31671 -0.00002 -0.00002 -0.12209 9 1PZ 0.00001 0.00003 0.34563 0.52783 -0.00002 10 4 H 1S -0.00377 -0.04622 -0.19172 -0.30657 -0.15151 11 5 H 1S -0.00387 -0.04627 0.19184 0.30672 -0.15132 12 6 H 1S -0.18495 -0.20035 -0.00010 -0.00015 0.23074 13 7 N 1S -0.12855 -0.00745 0.00000 0.00000 -0.10120 14 1PX -0.24947 -0.19013 0.00001 0.00001 0.11191 15 1PY 0.17398 -0.36479 -0.00001 0.00001 0.11084 16 1PZ 0.00001 0.00000 0.50610 0.07126 -0.00002 17 8 H 1S 0.15472 -0.18681 0.00000 0.00000 0.02687 18 9 C 1S 0.28065 -0.11829 0.00001 0.00001 0.06085 19 1PX -0.16733 0.15605 -0.00001 -0.00005 -0.31802 20 1PY -0.07660 0.46729 -0.00002 0.00001 0.03961 21 1PZ 0.00000 0.00002 0.37455 -0.14113 0.00000 22 10 H 1S 0.14413 -0.31717 0.00000 -0.00002 -0.04263 23 11 C 1S -0.10909 0.04399 0.00000 0.00000 0.01386 24 1PX 0.33137 -0.13538 0.00000 0.00006 0.40295 25 1PY -0.06548 0.30480 -0.00003 -0.00001 0.44928 26 1PZ 0.00001 0.00001 0.42465 -0.52066 0.00006 27 12 H 1S -0.12013 -0.03005 -0.23508 0.30286 -0.25582 28 13 H 1S -0.12013 -0.03005 0.23508 -0.30288 -0.25576 29 14 H 1S -0.14956 0.23627 -0.00001 -0.00002 0.24835 11 12 13 14 15 O O O O O Eigenvalues -- -0.48224 -0.46997 -0.45175 -0.44259 -0.26330 1 1 C 1S -0.06869 0.00127 0.00000 -0.04335 -0.00001 2 1PX -0.20022 0.21317 -0.00002 -0.02417 0.00000 3 1PY 0.43910 0.16199 -0.00010 -0.37250 -0.00003 4 1PZ 0.00004 0.00006 0.24718 -0.00004 0.68233 5 2 H 1S 0.16172 0.19037 -0.00006 -0.29084 0.00000 6 3 C 1S -0.03573 -0.03255 0.00001 0.02563 0.00000 7 1PX 0.50455 -0.25778 0.00001 0.20288 0.00001 8 1PY -0.24787 -0.17360 0.00009 0.46365 0.00001 9 1PZ 0.00000 -0.00001 -0.40673 0.00007 -0.11260 10 4 H 1S 0.21012 -0.12587 0.25745 0.09192 0.11223 11 5 H 1S 0.20997 -0.12571 -0.25758 0.09174 -0.11229 12 6 H 1S -0.06894 0.23555 0.00009 -0.35911 0.00006 13 7 N 1S -0.01208 -0.05811 0.00001 0.01570 0.00000 14 1PX 0.18650 -0.19308 0.00002 0.07788 0.00000 15 1PY -0.13645 0.08476 0.00001 0.17895 0.00000 16 1PZ 0.00003 0.00008 0.59356 -0.00005 -0.00009 17 8 H 1S -0.18021 0.15150 0.00001 0.15862 0.00000 18 9 C 1S 0.08259 -0.00419 -0.00001 0.02119 -0.00001 19 1PX 0.04812 0.42200 -0.00006 0.07420 0.00000 20 1PY -0.02180 -0.25793 0.00000 -0.33050 0.00001 21 1PZ 0.00001 0.00002 0.27314 -0.00003 -0.67769 22 10 H 1S 0.05650 0.30640 -0.00002 0.24004 0.00000 23 11 C 1S 0.00716 -0.06007 0.00001 -0.02913 0.00000 24 1PX 0.05792 -0.40610 0.00005 -0.06795 0.00000 25 1PY 0.35824 0.25152 0.00001 0.26381 0.00000 26 1PZ -0.00004 -0.00006 -0.34397 0.00003 0.11173 27 12 H 1S -0.12780 0.01310 0.21864 -0.08241 -0.11133 28 13 H 1S -0.12785 0.01302 -0.21867 -0.08239 0.11133 29 14 H 1S 0.25043 0.25662 -0.00001 0.21596 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04009 0.10480 0.16230 0.17537 0.20201 1 1 C 1S 0.00000 -0.23450 0.01050 -0.23606 -0.18077 2 1PX 0.00000 0.41507 0.27312 -0.07527 -0.22502 3 1PY 0.00002 0.01351 -0.26044 0.40286 0.13155 4 1PZ -0.54075 0.00000 -0.00001 0.00001 0.00001 5 2 H 1S -0.00001 0.04559 0.10330 -0.14972 0.16748 6 3 C 1S 0.00000 0.01945 -0.11600 0.14953 0.08636 7 1PX 0.00000 -0.00458 0.19082 -0.23149 -0.28035 8 1PY 0.00000 0.01674 -0.26665 0.41391 0.13499 9 1PZ 0.01755 0.00000 0.00000 0.00002 -0.00004 10 4 H 1S -0.07830 -0.05095 -0.05090 0.04021 0.11821 11 5 H 1S 0.07834 -0.05089 -0.05089 0.04024 0.11814 12 6 H 1S -0.00004 0.05210 -0.02530 0.10796 -0.11486 13 7 N 1S 0.00000 0.56229 -0.00263 -0.01713 -0.00284 14 1PX 0.00000 0.00731 0.17580 0.08971 -0.11625 15 1PY -0.00001 0.00338 -0.21649 0.18890 -0.24766 16 1PZ 0.62042 0.00000 0.00000 0.00000 -0.00001 17 8 H 1S 0.00000 -0.47275 0.33369 -0.14702 0.15838 18 9 C 1S 0.00000 -0.23600 -0.24986 -0.11202 -0.02443 19 1PX 0.00001 -0.23499 0.37115 0.44659 -0.06651 20 1PY 0.00001 -0.31522 -0.17799 0.09180 -0.25488 21 1PZ -0.54611 0.00000 0.00000 0.00001 0.00000 22 10 H 1S 0.00000 0.02812 -0.13798 0.02315 -0.23433 23 11 C 1S 0.00000 0.04356 0.16263 0.12890 -0.04674 24 1PX 0.00000 0.04184 0.48493 0.40511 -0.01621 25 1PY 0.00000 0.00388 -0.07997 0.03352 -0.44554 26 1PZ 0.01317 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S -0.07643 -0.05141 0.04645 0.10598 -0.19305 28 13 H 1S 0.07643 -0.05141 0.04645 0.10598 -0.19305 29 14 H 1S 0.00000 0.04630 0.08749 -0.02872 0.47498 21 22 23 24 25 V V V V V Eigenvalues -- 0.21491 0.21685 0.22267 0.22612 0.22939 1 1 C 1S -0.14141 -0.00002 -0.31248 -0.00009 0.08925 2 1PX -0.24354 -0.00002 0.09390 -0.00013 -0.35851 3 1PY -0.11240 0.00000 0.14737 -0.00001 -0.10975 4 1PZ -0.00001 -0.01276 0.00003 -0.08524 0.00003 5 2 H 1S 0.35230 0.00003 0.07046 0.00013 0.18721 6 3 C 1S 0.01981 0.00000 0.05710 -0.00004 -0.09830 7 1PX -0.34926 -0.00002 0.08078 0.00014 0.29518 8 1PY -0.11756 0.00000 0.32740 0.00022 0.27009 9 1PZ 0.00002 -0.02295 -0.00018 0.65038 -0.00031 10 4 H 1S 0.20105 -0.02119 -0.09329 0.53242 -0.09619 11 5 H 1S 0.20071 0.02122 -0.09277 -0.53283 -0.09538 12 6 H 1S -0.35060 -0.00003 0.30045 0.00057 0.40602 13 7 N 1S 0.02951 0.00000 0.01063 -0.00001 -0.02182 14 1PX -0.19571 -0.00001 0.29232 -0.00006 -0.37882 15 1PY -0.11917 -0.00002 -0.35482 -0.00020 -0.15134 16 1PZ 0.00000 0.02712 -0.00002 0.02860 -0.00002 17 8 H 1S 0.01496 0.00001 0.40215 0.00014 -0.01536 18 9 C 1S -0.16378 -0.00001 0.10780 -0.00020 -0.40338 19 1PX -0.05093 -0.00001 -0.18599 -0.00014 -0.10978 20 1PY -0.18483 -0.00002 -0.12220 0.00003 -0.00637 21 1PZ 0.00000 -0.08551 0.00001 -0.01931 0.00001 22 10 H 1S 0.01803 -0.00001 -0.17871 0.00018 0.31754 23 11 C 1S 0.06069 0.00000 0.05564 0.00005 0.02678 24 1PX 0.08300 0.00000 -0.18998 -0.00001 0.13413 25 1PY 0.36956 0.00002 0.22925 -0.00001 -0.02822 26 1PZ -0.00004 0.64580 -0.00002 0.02355 -0.00001 27 12 H 1S 0.15213 0.53541 -0.00687 0.01751 0.01169 28 13 H 1S 0.15221 -0.53538 -0.00683 -0.01759 0.01171 29 14 H 1S -0.36490 -0.00004 -0.29016 -0.00003 0.03043 26 27 28 29 V V V V Eigenvalues -- 0.24439 0.24642 0.25280 0.26400 1 1 C 1S -0.41390 0.09907 0.08740 -0.01393 2 1PX -0.03045 0.14614 -0.19330 0.01678 3 1PY -0.31096 0.11856 -0.01219 0.23664 4 1PZ -0.00001 0.00001 0.00000 0.00001 5 2 H 1S 0.53312 -0.22409 0.03718 -0.14422 6 3 C 1S 0.07990 -0.22958 0.29244 0.51468 7 1PX 0.01682 -0.17613 0.16921 0.00959 8 1PY 0.03241 -0.03666 -0.03772 -0.13668 9 1PZ -0.00006 -0.00006 0.00004 -0.00003 10 4 H 1S -0.06219 0.22876 -0.25147 -0.28783 11 5 H 1S -0.06207 0.22874 -0.25145 -0.28784 12 6 H 1S -0.04727 -0.01067 -0.08826 -0.39370 13 7 N 1S -0.02728 0.00031 -0.02597 0.00134 14 1PX 0.30299 0.03615 -0.21706 0.03511 15 1PY 0.22044 -0.13413 0.13217 -0.22951 16 1PZ 0.00000 -0.00001 0.00000 -0.00001 17 8 H 1S -0.05600 0.12321 -0.14195 0.16186 18 9 C 1S 0.05606 -0.23929 0.09483 -0.23698 19 1PX 0.07993 -0.00818 0.22637 -0.15294 20 1PY 0.36856 0.15522 -0.24001 0.14645 21 1PZ 0.00001 0.00000 0.00000 0.00000 22 10 H 1S 0.25067 0.31786 -0.30526 0.35586 23 11 C 1S 0.10605 0.45173 0.43694 -0.06449 24 1PX -0.07797 -0.12290 -0.09384 0.03850 25 1PY -0.14265 -0.09004 0.01335 -0.02143 26 1PZ 0.00000 0.00000 0.00000 0.00000 27 12 H 1S -0.13714 -0.33689 -0.26803 0.03484 28 13 H 1S -0.13714 -0.33689 -0.26803 0.03484 29 14 H 1S 0.03748 -0.20864 -0.25224 0.04560 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08385 2 1PX 0.10593 0.88047 3 1PY 0.05728 0.02353 1.07817 4 1PZ 0.00000 0.00000 -0.00001 1.40033 5 2 H 1S 0.59454 0.36835 0.68253 0.00003 0.83209 6 3 C 1S 0.24706 0.20479 -0.37044 -0.00001 -0.00853 7 1PX -0.29827 -0.11749 0.37408 0.00002 0.00308 8 1PY 0.41770 0.33242 -0.47938 -0.00001 -0.01975 9 1PZ 0.00001 0.00001 -0.00001 0.12927 0.00000 10 4 H 1S -0.00616 0.01775 0.00013 0.00556 -0.00052 11 5 H 1S -0.00614 0.01773 0.00014 -0.00557 -0.00049 12 6 H 1S 0.01798 -0.02161 0.00772 0.00001 0.06258 13 7 N 1S 0.25547 -0.48430 -0.02161 0.00000 -0.03749 14 1PX 0.47759 -0.63996 -0.00567 0.00000 -0.01323 15 1PY -0.04310 0.04393 0.12541 -0.00001 0.00339 16 1PZ 0.00000 0.00000 -0.00002 0.67655 0.00000 17 8 H 1S -0.02402 0.08034 0.00073 0.00000 -0.01219 18 9 C 1S -0.00346 0.03324 0.02186 0.00000 0.05660 19 1PX -0.01829 0.06095 0.00617 0.00000 0.05411 20 1PY -0.00005 0.06575 0.01922 0.00001 0.06490 21 1PZ 0.00000 0.00000 0.00002 -0.59610 0.00000 22 10 H 1S -0.01318 0.01250 0.00146 0.00000 0.00548 23 11 C 1S 0.02824 -0.04281 -0.00489 0.00000 -0.00565 24 1PX 0.05293 -0.08005 -0.00645 0.00000 -0.01307 25 1PY 0.00790 -0.01478 0.00087 0.00000 -0.00212 26 1PZ 0.00000 0.00000 0.00000 0.03474 0.00000 27 12 H 1S -0.00713 0.01551 0.00135 -0.06601 0.00607 28 13 H 1S -0.00713 0.01551 0.00134 0.06601 0.00607 29 14 H 1S 0.00580 -0.01399 -0.00228 0.00000 -0.00495 6 7 8 9 10 6 3 C 1S 1.06705 7 1PX 0.03235 1.11143 8 1PY -0.04850 0.07616 1.04522 9 1PZ 0.00000 0.00000 -0.00001 1.15234 10 4 H 1S 0.49989 0.48930 -0.00741 -0.69085 0.85702 11 5 H 1S 0.49989 0.48875 -0.00782 0.69123 0.01811 12 6 H 1S 0.49860 -0.50218 -0.68409 -0.00040 0.02371 13 7 N 1S -0.00522 0.03820 0.00667 0.00000 0.02918 14 1PX -0.00735 0.02434 -0.00594 0.00000 0.03152 15 1PY 0.01354 -0.00031 0.00410 0.00000 -0.00239 16 1PZ 0.00000 0.00000 0.00000 -0.05773 0.06784 17 8 H 1S 0.04482 -0.06619 0.06742 0.00000 -0.01546 18 9 C 1S -0.02654 0.02023 0.00397 0.00001 0.00161 19 1PX -0.01664 0.00571 -0.00733 0.00001 -0.00207 20 1PY 0.00956 -0.02028 -0.04212 -0.00001 -0.00868 21 1PZ 0.00000 0.00000 -0.00001 0.04036 -0.06857 22 10 H 1S 0.00069 -0.01374 0.00061 0.00000 -0.00026 23 11 C 1S 0.00336 -0.00168 -0.00386 0.00000 0.00191 24 1PX 0.00858 -0.00639 -0.00282 0.00000 0.00337 25 1PY -0.00244 0.00301 -0.00043 0.00000 0.00148 26 1PZ 0.00000 0.00000 0.00000 -0.00145 0.00437 27 12 H 1S -0.00039 -0.00090 -0.00169 0.00443 -0.00919 28 13 H 1S -0.00039 -0.00090 -0.00168 -0.00443 0.00672 29 14 H 1S -0.00257 0.00381 0.00413 0.00000 0.00162 11 12 13 14 15 11 5 H 1S 0.85702 12 6 H 1S 0.02370 0.85722 13 7 N 1S 0.02914 -0.02976 1.36129 14 1PX 0.03149 -0.02447 -0.01093 1.07753 15 1PY -0.00238 0.00415 0.02769 -0.01966 1.11275 16 1PZ -0.06788 0.00003 0.00000 0.00000 0.00000 17 8 H 1S -0.01544 0.01531 0.50822 -0.33607 0.73552 18 9 C 1S 0.00161 0.00880 0.25865 -0.28590 -0.38375 19 1PX -0.00206 0.02366 0.29984 -0.15585 -0.38420 20 1PY -0.00867 0.00558 0.37564 -0.36331 -0.35874 21 1PZ 0.06861 -0.00005 0.00000 -0.00001 -0.00002 22 10 H 1S -0.00026 0.05024 -0.01962 0.00920 0.00764 23 11 C 1S 0.00190 -0.00149 -0.01921 0.01699 -0.01035 24 1PX 0.00337 -0.00383 -0.03488 0.01031 0.01806 25 1PY 0.00147 0.00033 -0.04106 0.00795 -0.00041 26 1PZ -0.00437 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00673 0.00176 0.03098 -0.01839 -0.02332 28 13 H 1S -0.00920 0.00177 0.03098 -0.01839 -0.02332 29 14 H 1S 0.00162 -0.00083 -0.03191 0.01368 0.01513 16 17 18 19 20 16 1PZ 1.22706 17 8 H 1S 0.00002 0.78323 18 9 C 1S -0.00001 -0.00690 1.08403 19 1PX -0.00001 -0.04501 -0.02209 0.94566 20 1PY -0.00002 -0.08042 -0.12106 -0.10053 1.01490 21 1PZ 0.68338 0.00000 0.00000 0.00000 -0.00001 22 10 H 1S 0.00000 0.10054 0.58925 0.28106 -0.72227 23 11 C 1S 0.00000 -0.01489 0.24877 -0.41595 0.08446 24 1PX 0.00000 -0.02294 0.51438 -0.67234 0.14162 25 1PY 0.00000 0.02865 -0.04331 0.09743 0.07877 26 1PZ -0.05271 0.00000 0.00000 -0.00001 0.00000 27 12 H 1S 0.06480 -0.00570 -0.00449 -0.01504 -0.01221 28 13 H 1S -0.06480 -0.00570 -0.00449 -0.01504 -0.01221 29 14 H 1S 0.00000 0.04095 0.01533 0.02596 0.00503 21 22 23 24 25 21 1PZ 1.38815 22 10 H 1S -0.00001 0.81587 23 11 C 1S 0.00000 -0.01242 1.06996 24 1PX -0.00001 -0.01844 -0.04890 1.01253 25 1PY 0.00000 0.00605 0.00369 0.02874 1.14987 26 1PZ 0.12574 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00876 -0.00055 0.49784 -0.32104 -0.37109 28 13 H 1S -0.00876 -0.00055 0.49783 -0.32106 -0.37113 29 14 H 1S 0.00000 0.06300 0.50112 -0.20419 0.82508 26 27 28 29 26 1PZ 1.16443 27 12 H 1S -0.69035 0.85041 28 13 H 1S 0.69032 0.02162 0.85041 29 14 H 1S 0.00002 0.02379 0.02379 0.86973 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08385 2 1PX 0.00000 0.88047 3 1PY 0.00000 0.00000 1.07817 4 1PZ 0.00000 0.00000 0.00000 1.40033 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83209 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 N 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.06705 7 1PX 0.00000 1.11143 8 1PY 0.00000 0.00000 1.04522 9 1PZ 0.00000 0.00000 0.00000 1.15234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85702 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 N 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85702 12 6 H 1S 0.00000 0.85722 13 7 N 1S 0.00000 0.00000 1.36129 14 1PX 0.00000 0.00000 0.00000 1.07753 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11275 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.22706 17 8 H 1S 0.00000 0.78323 18 9 C 1S 0.00000 0.00000 1.08403 19 1PX 0.00000 0.00000 0.00000 0.94566 20 1PY 0.00000 0.00000 0.00000 0.00000 1.01490 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.38815 22 10 H 1S 0.00000 0.81587 23 11 C 1S 0.00000 0.00000 1.06996 24 1PX 0.00000 0.00000 0.00000 1.01253 25 1PY 0.00000 0.00000 0.00000 0.00000 1.14987 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16443 27 12 H 1S 0.00000 0.85041 28 13 H 1S 0.00000 0.00000 0.85041 29 14 H 1S 0.00000 0.00000 0.00000 0.86973 Gross orbital populations: 1 1 1 C 1S 1.08385 2 1PX 0.88047 3 1PY 1.07817 4 1PZ 1.40033 5 2 H 1S 0.83209 6 3 C 1S 1.06705 7 1PX 1.11143 8 1PY 1.04522 9 1PZ 1.15234 10 4 H 1S 0.85702 11 5 H 1S 0.85702 12 6 H 1S 0.85722 13 7 N 1S 1.36129 14 1PX 1.07753 15 1PY 1.11275 16 1PZ 1.22706 17 8 H 1S 0.78323 18 9 C 1S 1.08403 19 1PX 0.94566 20 1PY 1.01490 21 1PZ 1.38815 22 10 H 1S 0.81587 23 11 C 1S 1.06996 24 1PX 1.01253 25 1PY 1.14987 26 1PZ 1.16443 27 12 H 1S 0.85041 28 13 H 1S 0.85041 29 14 H 1S 0.86973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.442814 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.832089 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.376047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857218 7 N 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 N 4.778627 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783228 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.432742 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396782 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850411 0.000000 14 H 0.000000 0.869726 Mulliken charges: 1 1 C -0.442814 2 H 0.167911 3 C -0.376047 4 H 0.142983 5 H 0.142982 6 H 0.142782 7 N 0.221373 8 H 0.216772 9 C -0.432742 10 H 0.184130 11 C -0.396782 12 H 0.149588 13 H 0.149589 14 H 0.130274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.274903 3 C 0.052700 7 N 0.438145 9 C -0.248612 11 C 0.032669 APT charges: 1 1 C -0.831273 2 H 0.226710 3 C -0.428755 4 H 0.158709 5 H 0.158682 6 H 0.135825 7 N 0.939623 8 H 0.181294 9 C -0.746866 10 H 0.193515 11 C -0.488202 12 H 0.174217 13 H 0.174220 14 H 0.152292 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.604563 3 C 0.024462 7 N 1.120917 9 C -0.553351 11 C 0.012527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8589 Y= 1.2641 Z= 0.0000 Tot= 1.5283 N-N= 1.155508958813D+02 E-N=-1.933852227945D+02 KE=-1.856860135318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193219 -1.031187 2 O -0.978926 -0.989465 3 O -0.935823 -0.949096 4 O -0.824450 -0.797642 5 O -0.738402 -0.707815 6 O -0.630260 -0.614649 7 O -0.595177 -0.558412 8 O -0.542107 -0.519233 9 O -0.506649 -0.515037 10 O -0.494613 -0.483537 11 O -0.482245 -0.461935 12 O -0.469973 -0.463218 13 O -0.451753 -0.445151 14 O -0.442586 -0.450257 15 O -0.263295 -0.297664 16 V 0.040094 -0.221541 17 V 0.104798 -0.223345 18 V 0.162302 -0.176712 19 V 0.175371 -0.161349 20 V 0.202007 -0.199681 21 V 0.214908 -0.206358 22 V 0.216845 -0.213945 23 V 0.222666 -0.174602 24 V 0.226124 -0.213275 25 V 0.229394 -0.175298 26 V 0.244386 -0.178108 27 V 0.246424 -0.227979 28 V 0.252804 -0.199529 29 V 0.264001 -0.208086 Total kinetic energy from orbitals=-1.856860135318D+01 Exact polarizability: 89.921 18.847 36.925 0.001 0.000 19.736 Approx polarizability: 57.788 14.737 27.961 0.001 0.000 12.470 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 --- -91.1708 -9.2900 -4.5651 -0.0283 -0.0025 0.0333 Low frequencies --- 4.0678 42.5520 147.7868 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.8157502 5.1037560 34.3522396 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 -- -91.1634 42.5358 147.7865 Red. masses -- 1.0428 1.0674 2.3072 Frc consts -- 0.0051 0.0011 0.0297 IR Inten -- 0.0969 0.5134 5.3335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.12 4 1 -0.42 -0.26 -0.30 0.00 0.05 -0.03 0.10 -0.03 0.19 5 1 0.42 0.26 -0.30 0.00 -0.05 -0.03 -0.10 0.03 0.19 6 1 0.00 0.00 0.56 0.00 0.00 -0.09 0.00 0.00 0.08 7 7 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.07 8 1 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.07 9 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.27 10 1 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.60 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.16 12 1 -0.01 0.00 -0.01 -0.07 -0.48 0.29 -0.26 0.08 0.26 13 1 0.01 0.00 -0.01 0.07 0.48 0.29 0.26 -0.08 0.26 14 1 0.00 0.00 -0.01 0.00 0.00 -0.56 0.00 0.00 0.35 4 5 6 A A A Frequencies -- 206.6119 339.8491 394.3511 Red. masses -- 2.7755 2.3219 3.0237 Frc consts -- 0.0698 0.1580 0.2770 IR Inten -- 0.5563 18.2226 0.7448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 0.00 0.23 0.05 -0.12 0.00 2 1 -0.16 0.03 0.00 0.00 0.00 0.53 0.10 -0.14 0.00 3 6 0.23 0.11 0.00 0.00 0.00 -0.04 0.19 -0.05 0.00 4 1 0.24 0.26 0.00 -0.11 0.18 -0.14 0.21 0.05 0.00 5 1 0.24 0.26 0.00 0.11 -0.18 -0.14 0.21 0.05 0.00 6 1 0.43 -0.02 0.00 0.00 0.00 -0.16 0.31 -0.12 0.00 7 7 -0.03 -0.17 0.00 0.00 0.00 -0.23 0.03 0.10 0.00 8 1 -0.03 -0.16 0.00 0.00 0.00 -0.53 0.21 0.17 0.00 9 6 -0.10 -0.11 0.00 0.00 0.00 0.01 -0.13 0.23 0.00 10 1 -0.24 -0.15 0.00 0.00 0.00 0.38 -0.10 0.21 0.00 11 6 -0.08 0.17 0.00 0.00 0.00 0.05 -0.18 -0.12 0.00 12 1 -0.17 0.27 0.00 -0.06 0.01 0.08 -0.04 -0.28 0.00 13 1 -0.17 0.27 0.00 0.06 -0.01 0.08 -0.04 -0.28 0.00 14 1 0.13 0.23 0.00 0.00 0.00 0.11 -0.50 -0.23 0.00 7 8 9 A A A Frequencies -- 659.7845 704.5596 762.2768 Red. masses -- 3.2748 1.2217 1.4561 Frc consts -- 0.8399 0.3573 0.4985 IR Inten -- 12.0334 50.5708 211.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.20 0.00 0.00 0.00 -0.11 0.00 0.00 -0.08 2 1 0.07 0.27 0.00 0.00 0.00 0.90 0.00 0.00 0.31 3 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.10 -0.26 -0.01 0.09 -0.14 0.08 0.03 -0.07 0.03 5 1 -0.10 -0.25 0.01 -0.09 0.14 0.08 -0.03 0.07 0.03 6 1 -0.46 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.02 7 7 0.18 -0.17 0.00 0.00 0.00 -0.04 0.00 0.00 0.11 8 1 0.13 -0.17 0.00 0.00 0.00 0.21 0.00 0.00 -0.16 9 6 -0.09 -0.01 0.00 0.00 0.00 0.07 0.00 0.00 -0.14 10 1 -0.31 -0.09 0.00 0.00 0.00 -0.21 0.00 0.00 0.85 11 6 -0.18 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 12 1 -0.14 -0.08 0.01 0.06 -0.01 -0.02 -0.19 0.03 0.08 13 1 -0.14 -0.08 -0.01 -0.06 0.01 -0.02 0.19 -0.03 0.08 14 1 -0.25 -0.06 0.00 0.00 0.00 -0.03 0.00 0.00 0.10 10 11 12 A A A Frequencies -- 959.0677 968.9056 1006.3075 Red. masses -- 1.1894 1.4332 1.3851 Frc consts -- 0.6446 0.7927 0.8264 IR Inten -- 43.3897 13.3190 3.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 0.03 0.00 0.00 0.00 0.02 2 1 0.00 0.00 -0.15 0.05 0.01 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.03 0.09 -0.03 0.00 0.00 0.00 -0.02 4 1 0.10 -0.14 0.07 0.06 -0.23 0.00 0.06 -0.08 0.03 5 1 -0.10 0.14 0.07 0.06 -0.23 0.00 -0.06 0.08 0.03 6 1 0.00 0.00 0.08 -0.16 0.12 0.00 0.00 0.00 0.05 7 7 0.00 0.00 -0.10 -0.04 0.09 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.86 -0.04 0.07 0.00 0.00 0.00 0.07 9 6 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 0.11 10 1 0.00 0.00 0.39 0.27 0.06 0.00 0.00 0.00 -0.12 11 6 0.00 0.00 0.01 -0.07 -0.10 0.00 0.00 0.00 -0.15 12 1 0.03 0.00 -0.01 -0.38 0.26 0.00 -0.61 0.03 0.22 13 1 -0.03 0.00 -0.01 -0.38 0.26 0.00 0.61 -0.03 0.22 14 1 0.00 0.00 -0.02 0.54 0.13 0.00 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 1018.0861 1021.4739 1127.3969 Red. masses -- 1.3444 1.4153 2.6809 Frc consts -- 0.8210 0.8701 2.0077 IR Inten -- 1.7643 70.9943 4.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.04 -0.01 0.00 0.04 0.21 0.00 2 1 0.00 0.00 0.07 -0.24 0.10 0.00 0.26 0.04 0.00 3 6 0.00 0.00 0.14 0.14 0.01 0.00 0.05 -0.20 0.00 4 1 -0.35 0.45 -0.20 0.05 -0.45 -0.01 0.14 0.00 0.06 5 1 0.35 -0.46 -0.20 0.05 -0.45 0.01 0.14 0.00 -0.06 6 1 0.00 0.00 -0.27 -0.42 0.33 0.00 0.36 -0.34 0.00 7 7 0.00 0.00 -0.03 -0.08 0.01 0.00 -0.07 0.09 0.00 8 1 0.00 0.00 0.36 -0.11 -0.01 0.00 -0.44 -0.09 0.00 9 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.08 -0.15 0.00 10 1 0.00 0.00 0.09 -0.02 -0.01 0.00 0.06 -0.12 0.00 11 6 0.00 0.00 -0.02 0.06 0.06 0.00 -0.11 0.10 0.00 12 1 -0.09 0.01 0.03 0.21 -0.12 0.00 0.03 -0.12 0.04 13 1 0.09 -0.01 0.03 0.21 -0.12 0.00 0.03 -0.12 -0.04 14 1 0.00 0.00 0.04 -0.26 -0.05 0.00 -0.49 -0.06 0.00 16 17 18 A A A Frequencies -- 1208.6072 1245.0624 1252.7151 Red. masses -- 1.8083 1.0934 1.0517 Frc consts -- 1.5563 0.9987 0.9724 IR Inten -- 0.8478 0.4599 1.7691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 2 1 -0.45 0.37 0.00 0.57 -0.34 0.00 0.00 0.00 0.00 3 6 0.01 -0.13 0.00 0.04 0.04 0.00 0.00 0.00 -0.04 4 1 0.12 -0.02 0.07 -0.11 -0.06 -0.09 0.09 0.26 0.04 5 1 0.12 -0.02 -0.07 -0.11 -0.06 0.09 -0.09 -0.26 0.04 6 1 0.21 -0.22 0.00 -0.02 0.06 0.00 0.00 0.00 0.41 7 7 -0.02 -0.03 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 8 1 -0.09 -0.04 0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 9 6 -0.10 0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 10 1 -0.51 -0.06 0.00 -0.64 -0.22 0.00 0.00 0.00 0.00 11 6 0.11 -0.08 0.00 0.03 -0.04 0.00 0.00 0.00 0.05 12 1 0.10 0.09 -0.09 0.06 0.06 -0.07 -0.20 0.34 -0.06 13 1 0.10 0.09 0.09 0.06 0.06 0.07 0.20 -0.34 -0.06 14 1 0.35 0.03 0.00 0.08 -0.01 0.00 0.00 0.00 -0.59 19 20 21 A A A Frequencies -- 1253.9257 1256.5314 1257.3067 Red. masses -- 1.0515 1.0558 1.0651 Frc consts -- 0.9741 0.9822 0.9921 IR Inten -- 71.3163 24.8141 37.9906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.16 -0.11 0.00 0.02 0.00 0.00 3 6 0.00 0.00 -0.05 -0.06 0.00 0.00 0.01 0.00 0.00 4 1 0.13 0.37 0.05 0.50 0.11 0.38 -0.04 -0.02 -0.03 5 1 -0.13 -0.37 0.05 0.50 0.10 -0.38 -0.04 -0.02 0.03 6 1 0.00 0.00 0.59 -0.29 0.18 0.00 0.03 -0.02 0.00 7 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.00 0.00 0.02 -0.09 -0.04 0.00 -0.13 -0.03 0.00 11 6 0.00 0.00 -0.04 0.01 0.00 0.00 0.04 0.05 0.00 12 1 0.14 -0.24 0.04 0.00 -0.04 0.02 -0.26 -0.46 0.40 13 1 -0.14 0.24 0.04 0.00 -0.04 -0.02 -0.26 -0.46 -0.40 14 1 0.00 0.00 0.41 0.03 0.01 0.00 0.29 0.10 0.00 22 23 24 A A A Frequencies -- 1322.9667 1341.0748 1345.1100 Red. masses -- 1.6506 1.2303 1.3738 Frc consts -- 1.7022 1.3037 1.4645 IR Inten -- 10.9863 67.4516 46.5200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 2 1 -0.52 0.24 0.00 0.07 -0.04 0.00 0.12 -0.06 0.00 3 6 -0.03 0.03 0.00 -0.07 0.12 0.00 -0.01 0.01 0.00 4 1 0.03 -0.06 0.04 0.13 -0.49 0.16 0.02 -0.08 0.02 5 1 0.03 -0.06 -0.04 0.13 -0.49 -0.16 0.02 -0.08 -0.02 6 1 0.02 -0.01 0.00 0.54 -0.31 0.00 0.10 -0.06 0.00 7 7 0.04 0.08 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 8 1 0.00 0.06 0.00 0.03 0.01 0.00 0.01 -0.01 0.00 9 6 0.19 -0.03 0.00 -0.01 0.00 0.00 -0.06 0.01 0.00 10 1 -0.59 -0.26 0.00 0.06 0.03 0.00 0.08 0.04 0.00 11 6 -0.06 -0.01 0.00 -0.02 0.01 0.00 0.17 -0.02 0.00 12 1 -0.23 0.09 0.05 0.08 -0.04 -0.02 -0.43 0.24 0.14 13 1 -0.23 0.09 -0.05 0.08 -0.04 0.02 -0.43 0.24 -0.14 14 1 -0.23 -0.07 0.00 0.10 0.04 0.00 -0.58 -0.22 0.00 25 26 27 A A A Frequencies -- 1483.5456 1546.8494 1736.8525 Red. masses -- 3.1695 1.4814 8.5260 Frc consts -- 4.1100 2.0885 15.1538 IR Inten -- 1.0383 11.5512 610.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 0.00 -0.15 0.10 0.00 -0.35 0.01 0.00 2 1 -0.18 0.21 0.00 0.08 -0.05 0.00 -0.24 0.09 0.00 3 6 -0.04 0.03 0.00 0.03 -0.05 0.00 0.03 -0.02 0.00 4 1 -0.05 0.11 -0.05 0.03 -0.05 0.02 0.03 -0.09 0.05 5 1 -0.05 0.10 0.05 0.03 -0.05 -0.02 0.03 -0.09 -0.05 6 1 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.00 7 7 -0.09 0.16 0.00 0.01 -0.04 0.00 0.53 0.25 0.00 8 1 0.64 0.44 0.00 0.89 0.37 0.00 -0.46 -0.19 0.00 9 6 -0.20 -0.23 0.00 0.05 -0.02 0.00 -0.30 -0.24 0.00 10 1 -0.11 -0.17 0.00 -0.06 -0.06 0.00 0.12 -0.01 0.00 11 6 0.07 0.02 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 12 1 0.14 -0.05 -0.04 -0.01 0.00 0.00 0.08 -0.04 -0.05 13 1 0.14 -0.05 0.04 -0.01 0.00 0.00 0.08 -0.04 0.05 14 1 -0.06 -0.03 0.00 -0.03 -0.01 0.00 -0.04 -0.03 0.00 28 29 30 A A A Frequencies -- 2685.1832 2685.2860 2687.6807 Red. masses -- 1.0847 1.0847 1.0851 Frc consts -- 4.6078 4.6083 4.6181 IR Inten -- 16.1226 49.6511 50.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.08 4 1 0.21 -0.05 -0.33 -0.02 0.00 0.02 0.44 -0.04 -0.55 5 1 0.21 -0.05 0.33 0.02 0.00 0.02 -0.44 0.04 -0.55 6 1 0.42 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.04 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.08 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.02 -0.32 -0.31 -0.55 -0.01 -0.01 -0.02 13 1 -0.01 -0.01 0.02 0.32 0.31 -0.55 0.01 0.01 -0.02 14 1 0.02 -0.05 0.00 0.00 0.00 0.04 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2690.8823 2754.8603 2770.4570 Red. masses -- 1.0848 1.0572 1.0554 Frc consts -- 4.6279 4.7272 4.7725 IR Inten -- 26.2505 197.8172 52.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 -0.04 0.00 2 1 0.01 0.01 0.00 -0.24 -0.39 0.00 0.36 0.58 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 1 -0.02 0.00 0.02 -0.03 0.00 0.05 0.20 -0.02 -0.28 5 1 -0.02 0.00 -0.02 -0.03 0.00 -0.05 0.20 -0.02 0.28 6 1 -0.03 -0.05 0.00 0.02 0.01 0.00 -0.13 -0.19 0.00 7 7 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.19 0.42 0.00 0.00 -0.02 0.00 9 6 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 0.04 0.00 10 1 -0.03 0.11 0.00 0.23 -0.69 0.00 0.15 -0.45 0.00 11 6 0.01 0.08 0.00 0.01 0.01 0.00 0.00 0.01 0.00 12 1 -0.18 -0.14 -0.35 -0.06 -0.06 -0.12 -0.03 -0.03 -0.06 13 1 -0.18 -0.14 0.35 -0.06 -0.06 0.12 -0.03 -0.03 0.06 14 1 0.25 -0.75 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 2780.6462 2782.9290 2789.9460 Red. masses -- 1.0366 1.0431 1.0678 Frc consts -- 4.7223 4.7597 4.8972 IR Inten -- 16.7982 33.6833 180.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 2 1 -0.11 -0.18 0.00 0.21 0.35 0.00 0.15 0.23 0.00 3 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 4 1 0.18 -0.01 -0.25 -0.22 0.01 0.30 0.00 0.00 0.00 5 1 0.18 -0.01 0.25 -0.21 0.01 -0.30 0.00 0.00 0.00 6 1 -0.18 -0.27 0.00 0.23 0.34 0.00 0.01 0.02 0.00 7 7 0.01 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.05 0.00 8 1 -0.13 0.29 0.00 -0.08 0.16 0.00 -0.33 0.74 0.00 9 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 10 1 -0.03 0.10 0.00 0.07 -0.21 0.00 -0.12 0.38 0.00 11 6 -0.03 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 12 1 0.17 0.18 0.34 0.12 0.13 0.25 -0.07 -0.07 -0.13 13 1 0.17 0.18 -0.34 0.12 0.13 -0.25 -0.07 -0.07 0.13 14 1 0.12 -0.42 0.00 0.10 -0.33 0.00 -0.07 0.22 0.00 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 116.53367 703.16259 797.05505 X 0.99995 -0.00982 0.00000 Y 0.00982 0.99995 -0.00003 Z 0.00000 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.74325 0.12318 0.10867 Rotational constants (GHZ): 15.48686 2.56661 2.26426 1 imaginary frequencies ignored. Zero-point vibrational energy 300486.4 (Joules/Mol) 71.81798 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.20 212.63 297.27 488.97 567.38 (Kelvin) 949.28 1013.70 1096.74 1379.88 1394.04 1447.85 1464.80 1469.67 1622.07 1738.91 1791.36 1802.38 1804.12 1807.87 1808.98 1903.45 1929.51 1935.31 2134.49 2225.57 2498.94 3863.37 3863.52 3866.97 3871.57 3963.62 3986.06 4000.72 4004.01 4014.10 Zero-point correction= 0.114449 (Hartree/Particle) Thermal correction to Energy= 0.120684 Thermal correction to Enthalpy= 0.121628 Thermal correction to Gibbs Free Energy= 0.084459 Sum of electronic and zero-point Energies= 0.138955 Sum of electronic and thermal Energies= 0.145189 Sum of electronic and thermal Enthalpies= 0.146134 Sum of electronic and thermal Free Energies= 0.108965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.730 21.013 78.228 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.682 Vibrational 73.953 15.051 13.846 Vibration 1 0.595 1.980 5.137 Vibration 2 0.617 1.905 2.701 Vibration 3 0.641 1.830 2.073 Vibration 4 0.720 1.596 1.213 Vibration 5 0.761 1.482 0.984 Q Log10(Q) Ln(Q) Total Bot 0.141770D-38 -38.848416 -89.451783 Total V=0 0.622973D+14 13.794469 31.762939 Vib (Bot) 0.657996D-51 -51.181777 -117.850396 Vib (Bot) 1 0.486324D+01 0.686926 1.581705 Vib (Bot) 2 0.137291D+01 0.137642 0.316933 Vib (Bot) 3 0.962597D+00 -0.016556 -0.038120 Vib (Bot) 4 0.546427D+00 -0.262468 -0.604354 Vib (Bot) 5 0.453835D+00 -0.343102 -0.790022 Vib (V=0) 0.289140D+02 1.461108 3.364326 Vib (V=0) 1 0.538887D+01 0.731498 1.684337 Vib (V=0) 2 0.196112D+01 0.292505 0.673518 Vib (V=0) 3 0.158471D+01 0.199949 0.460401 Vib (V=0) 4 0.124066D+01 0.093654 0.215646 Vib (V=0) 5 0.117525D+01 0.070131 0.161483 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.914838D+05 4.961344 11.423917 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099250 0.000266392 -0.000000219 2 1 -0.000156789 -0.000091269 -0.000000351 3 6 -0.000242623 -0.000125498 -0.000000313 4 1 0.000057573 -0.000026402 0.000033016 5 1 0.000057961 -0.000026068 -0.000032456 6 1 0.000106643 0.000070949 -0.000000182 7 7 -0.000014503 0.000026927 0.000000448 8 1 0.000023912 -0.000095213 0.000000030 9 6 0.000108628 -0.000076824 -0.000000012 10 1 0.000012643 0.000019355 0.000000102 11 6 -0.000018279 0.000034652 0.000000108 12 1 -0.000010454 0.000003305 0.000004484 13 1 -0.000010487 0.000003284 -0.000004620 14 1 -0.000013475 0.000016410 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266392 RMS 0.000076535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181075 RMS 0.000044737 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 --- -0.00058 0.00011 0.01076 0.01355 0.01515 Eigenvalues --- 0.01551 0.02949 0.04531 0.04560 0.04691 Eigenvalues --- 0.04739 0.10389 0.10470 0.11131 0.11279 Eigenvalues --- 0.12058 0.12154 0.12949 0.12983 0.14483 Eigenvalues --- 0.15064 0.15911 0.19480 0.25944 0.25995 Eigenvalues --- 0.26116 0.26118 0.27892 0.28015 0.28282 Eigenvalues --- 0.28503 0.29506 0.44225 0.44674 0.63988 Eigenvalues --- 0.74764 Eigenvalue 1 is -5.81D-04 should be greater than 0.000000 Eigenvector: D6 D5 D4 D3 D2 1 0.42231 0.41419 0.41418 0.40342 0.39529 D1 D8 D7 D14 D12 1 0.39528 0.03068 0.03059 0.01743 0.01733 Angle between quadratic step and forces= 49.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029457 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04553 0.00018 0.00000 0.00074 0.00074 2.04627 R2 2.80769 -0.00010 0.00000 -0.00035 -0.00035 2.80734 R3 2.53292 0.00010 0.00000 0.00006 0.00006 2.53298 R4 2.07829 -0.00006 0.00000 -0.00026 -0.00026 2.07803 R5 2.07829 -0.00006 0.00000 -0.00026 -0.00026 2.07804 R6 2.07556 0.00013 0.00000 0.00059 0.00059 2.07616 R7 1.93703 0.00009 0.00000 0.00033 0.00033 1.93736 R8 2.52818 0.00006 0.00000 0.00008 0.00008 2.52826 R9 2.04731 0.00002 0.00000 0.00009 0.00009 2.04741 R10 2.81029 -0.00008 0.00000 -0.00019 -0.00019 2.81011 R11 2.07992 -0.00001 0.00000 -0.00002 -0.00002 2.07990 R12 2.07992 -0.00001 0.00000 -0.00002 -0.00002 2.07990 R13 2.07181 -0.00001 0.00000 -0.00003 -0.00003 2.07178 A1 2.03232 -0.00004 0.00000 -0.00022 -0.00022 2.03210 A2 2.08439 -0.00002 0.00000 -0.00021 -0.00021 2.08419 A3 2.16647 0.00006 0.00000 0.00043 0.00043 2.16690 A4 1.93293 -0.00001 0.00000 0.00005 0.00005 1.93298 A5 1.93294 -0.00001 0.00000 0.00006 0.00006 1.93299 A6 1.97498 0.00001 0.00000 -0.00009 -0.00009 1.97489 A7 1.87881 0.00003 0.00000 0.00061 0.00061 1.87942 A8 1.87000 -0.00001 0.00000 -0.00031 -0.00031 1.86969 A9 1.87001 -0.00001 0.00000 -0.00030 -0.00030 1.86971 A10 2.02387 0.00001 0.00000 0.00013 0.00013 2.02400 A11 2.22613 0.00002 0.00000 0.00007 0.00007 2.22620 A12 2.03319 -0.00004 0.00000 -0.00019 -0.00019 2.03299 A13 2.11605 0.00000 0.00000 -0.00005 -0.00005 2.11600 A14 2.11835 0.00002 0.00000 0.00016 0.00016 2.11851 A15 2.04878 -0.00002 0.00000 -0.00011 -0.00011 2.04867 A16 1.93000 -0.00001 0.00000 -0.00002 -0.00002 1.92998 A17 1.93000 -0.00001 0.00000 -0.00002 -0.00002 1.92998 A18 1.98871 -0.00002 0.00000 -0.00013 -0.00013 1.98859 A19 1.87065 0.00001 0.00000 0.00005 0.00005 1.87071 A20 1.86966 0.00001 0.00000 0.00006 0.00006 1.86972 A21 1.86966 0.00001 0.00000 0.00006 0.00006 1.86972 D1 -1.04111 -0.00001 0.00000 0.00004 0.00004 -1.04107 D2 1.04201 0.00001 0.00000 0.00087 0.00087 1.04288 D3 -3.14113 0.00000 0.00000 0.00046 0.00046 -3.14067 D4 2.10051 -0.00001 0.00000 0.00006 0.00006 2.10056 D5 -2.09956 0.00001 0.00000 0.00089 0.00089 -2.09867 D6 0.00048 0.00000 0.00000 0.00048 0.00048 0.00096 D7 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D8 -3.14156 0.00000 0.00000 0.00004 0.00004 -3.14152 D9 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D10 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D11 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D12 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D13 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14156 D14 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D15 2.10698 0.00000 0.00000 -0.00002 -0.00002 2.10695 D16 -2.10701 0.00000 0.00000 0.00002 0.00002 -2.10699 D17 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -1.03461 0.00000 0.00000 -0.00002 -0.00002 -1.03463 D19 1.03459 0.00000 0.00000 0.00002 0.00002 1.03462 D20 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-2.207274D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4858 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.3404 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0998 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0998 -DE/DX = -0.0001 ! ! R6 R(3,6) 1.0983 -DE/DX = 0.0001 ! ! R7 R(7,8) 1.025 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.3379 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0834 -DE/DX = 0.0 ! ! R10 R(9,11) 1.4871 -DE/DX = -0.0001 ! ! R11 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4433 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.427 -DE/DX = 0.0 ! ! A3 A(3,1,7) 124.1297 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 110.7488 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.7492 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.158 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6479 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.1429 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.1437 -DE/DX = 0.0 ! ! A10 A(1,7,8) 115.9592 -DE/DX = 0.0 ! ! A11 A(1,7,9) 127.5479 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.4929 -DE/DX = 0.0 ! ! A13 A(7,9,10) 121.2409 -DE/DX = 0.0 ! ! A14 A(7,9,11) 121.3728 -DE/DX = 0.0 ! ! A15 A(10,9,11) 117.3863 -DE/DX = 0.0 ! ! A16 A(9,11,12) 110.5808 -DE/DX = 0.0 ! ! A17 A(9,11,13) 110.5807 -DE/DX = 0.0 ! ! A18 A(9,11,14) 113.9448 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1806 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1236 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1236 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -59.6511 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 59.7029 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -179.9734 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 120.3501 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -120.2959 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 0.0278 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -179.9983 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -179.9995 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D12 D(1,7,9,11) -179.9993 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) -179.9996 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) 0.0007 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) 120.7209 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) -120.7225 -DE/DX = 0.0 ! ! D17 D(7,9,11,14) -0.0009 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -59.2788 -DE/DX = 0.0 ! ! D19 D(10,9,11,13) 59.2778 -DE/DX = 0.0 ! ! D20 D(10,9,11,14) 179.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||reac t_opt_geom_correct||0,1|C,-1.1708015474,0.5012885688,0.0000247422|H,-2 .0710321393,-0.0997761738,0.0000724809|C,-1.3592527394,1.9750538392,-0 .0000124254|H,-1.924146664,2.2955929728,-0.8875234489|H,-1.9232909753, 2.2957543642,0.8879849107|H,-0.4123558696,2.5315927428,-0.000528746|N, 0.0251351459,-0.1039453685,0.0000256841|H,0.009327326,-1.128856704,0.0 000458183|C,1.2315633429,0.474318937,0.0000045062|H,1.3378783672,1.552 4808898,-0.0000103386|C,2.4785333916,-0.336027772,-0.000006199|H,3.089 7743724,-0.1054856092,-0.8858175033|H,3.0898104396,-0.1054491156,0.885 7712875|H,2.3056436693,-1.4186643216,0.0000204213||Version=EM64W-G09Re 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:10:06 2018.