Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1840. 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_in it.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_init -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71207 -0.17028 0. H -0.3554 0.33412 -0.87365 C -2.25207 -0.17026 0. H -2.60873 0.83855 0. H -2.60875 -0.67466 -0.87365 H -2.60875 -0.67466 0.87365 N -0.22207 0.52268 1.20025 H 0.33199 -0.10639 1.74549 C 0.59681 1.67606 0.80017 H -0.01261 2.38079 0.274 C 1.7398 1.20099 -0.11606 H 1.40366 1.19521 -1.13188 H 2.57335 1.86496 -0.01997 H 2.03654 0.21272 0.16706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.47 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.0 estimate D2E/DX2 ! ! R8 R(7,9) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.54 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(1,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,7,9) 109.4713 estimate D2E/DX2 ! ! A13 A(7,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(7,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A16 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A17 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A18 A(9,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 60.0 estimate D2E/DX2 ! ! D5 D(7,1,3,5) -180.0 estimate D2E/DX2 ! ! D6 D(7,1,3,6) -60.0 estimate D2E/DX2 ! ! D7 D(2,1,7,8) -120.1111 estimate D2E/DX2 ! ! D8 D(2,1,7,9) -0.1111 estimate D2E/DX2 ! ! D9 D(3,1,7,8) 119.8889 estimate D2E/DX2 ! ! D10 D(3,1,7,9) -120.1111 estimate D2E/DX2 ! ! D11 D(1,7,9,10) 63.8326 estimate D2E/DX2 ! ! D12 D(1,7,9,11) -56.1674 estimate D2E/DX2 ! ! D13 D(8,7,9,10) -176.1674 estimate D2E/DX2 ! ! D14 D(8,7,9,11) 63.8326 estimate D2E/DX2 ! ! D15 D(7,9,11,12) 87.939 estimate D2E/DX2 ! ! D16 D(7,9,11,13) -152.0609 estimate D2E/DX2 ! ! D17 D(7,9,11,14) -32.061 estimate D2E/DX2 ! ! D18 D(10,9,11,12) -32.061 estimate D2E/DX2 ! ! D19 D(10,9,11,13) 87.9391 estimate D2E/DX2 ! ! D20 D(10,9,11,14) -152.061 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 -0.712074 -0.170279 0.000000 2 1 0 -0.355401 0.334120 -0.873652 3 6 0 -2.252074 -0.170260 0.000000 4 1 0 -2.608728 0.838551 0.000000 5 1 0 -2.608747 -0.674658 -0.873651 6 1 0 -2.608747 -0.674658 0.873651 7 7 0 -0.222066 0.522680 1.200250 8 1 0 0.331988 -0.106393 1.745494 9 6 0 0.596808 1.676058 0.800168 10 1 0 -0.012612 2.380794 0.273999 11 6 0 1.739799 1.200989 -0.116063 12 1 0 1.403662 1.195206 -1.131877 13 1 0 2.573348 1.864964 -0.019975 14 1 0 2.036544 0.212716 0.167061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468846 1.070000 0.000000 5 H 2.148263 2.468846 1.070000 1.747303 0.000000 6 H 2.148263 3.024610 1.070000 1.747303 1.747303 7 N 1.470000 2.086720 2.457987 2.690080 3.380966 8 H 2.034920 2.743443 3.119008 3.547884 3.978791 9 C 2.400500 2.347163 3.487877 3.408394 4.313133 10 H 2.659378 2.371388 3.405604 3.032063 4.170468 11 C 2.811677 2.390663 4.222422 4.365149 4.796024 12 H 2.760804 1.975463 4.063256 4.184212 4.434242 13 H 3.864791 3.413184 5.237102 5.282787 5.833743 14 H 2.780197 2.611364 4.308924 4.690216 4.842441 6 7 8 9 10 6 H 0.000000 7 N 2.690081 0.000000 8 H 3.119449 1.000000 0.000000 9 C 3.975783 1.470000 2.034921 0.000000 10 H 4.054046 2.086720 2.910352 1.070000 0.000000 11 C 4.838124 2.457987 2.675178 1.540000 2.148263 12 H 4.859832 2.921319 3.334953 2.148263 2.321193 13 H 5.839723 3.332419 3.467971 2.148263 2.653241 14 H 4.781781 2.502973 2.344950 2.148263 2.985136 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 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 -0.810151 0.418880 -0.394164 2 1 0 -0.307719 1.183920 0.160070 3 6 0 -2.218730 0.203006 0.189705 4 1 0 -2.138381 -0.093459 1.214670 5 1 0 -2.775335 1.114520 0.124650 6 1 0 -2.721162 -0.562035 -0.364530 7 7 0 -0.045469 -0.833388 -0.304791 8 1 0 0.224683 -1.125197 -1.222323 9 6 0 1.155955 -0.616511 0.514016 10 1 0 0.866247 -0.369251 1.513932 11 6 0 1.981543 0.538909 -0.081810 12 1 0 1.640265 1.467888 0.324918 13 1 0 3.014536 0.401333 0.160881 14 1 0 1.863451 0.550298 -1.145213 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3174538 2.8084000 2.6093179 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.530963742565 0.791567847228 -0.744862710630 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.581505555118 2.237284476579 0.302488570278 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 -4.192792387426 0.383624838045 0.358490443867 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 -4.040954186639 -0.176612621847 2.295392944520 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 -5.244623433624 2.106137625095 0.235554423839 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 -5.142251152862 -1.062091351752 -0.688860922540 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 -0.085924587330 -1.574874928901 -0.575970620413 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 0.424588691680 -2.126313554684 -2.309855438729 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 2.184438421830 -1.165037081582 0.971349248639 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 1.636969686346 -0.697783946428 2.860916566535 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 3.744573844679 1.018390455771 -0.154598820733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.099651479895 2.773905762103 0.614005981854 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 5.696646920965 0.758408966192 0.304021339698 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 3.521412841557 1.039912790272 -2.164138089422 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 116.6231476327 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) = 0.164200387806 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0089 ********************************************************************** 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 -- -1.15990 -0.97569 -0.94600 -0.76923 -0.76199 Alpha occ. eigenvalues -- -0.60038 -0.57144 -0.53922 -0.53014 -0.52119 Alpha occ. eigenvalues -- -0.49443 -0.47556 -0.46013 -0.36857 -0.28539 Alpha virt. eigenvalues -- -0.05181 0.11185 0.14629 0.15779 0.18130 Alpha virt. eigenvalues -- 0.20291 0.21143 0.21238 0.21339 0.22020 Alpha virt. eigenvalues -- 0.22809 0.24466 0.24935 0.25137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15990 -0.97569 -0.94600 -0.76923 -0.76199 1 1 C 1S 0.32841 0.33615 0.09962 -0.44398 0.28610 2 1PX 0.10994 -0.17124 -0.10433 -0.12878 0.11439 3 1PY -0.13251 -0.02485 0.11117 0.00677 0.12172 4 1PZ 0.03801 0.07605 0.07205 0.02144 0.13697 5 2 H 1S 0.15203 0.11595 0.11582 -0.24317 0.27283 6 3 C 1S 0.12649 0.57598 0.30897 0.24733 -0.17452 7 1PX 0.06643 0.05224 0.00057 -0.21830 0.16893 8 1PY -0.01016 0.00954 0.02747 -0.02229 0.05417 9 1PZ -0.01284 -0.01496 0.00926 0.08246 -0.00332 10 4 H 1S 0.06112 0.26182 0.14512 0.15688 -0.08103 11 5 H 1S 0.04125 0.25977 0.15579 0.16781 -0.10657 12 6 H 1S 0.05350 0.25433 0.12849 0.15749 -0.15054 13 7 N 1S 0.69964 -0.01986 -0.37610 0.03803 -0.17572 14 1PX 0.08160 -0.17563 -0.01748 0.30175 0.00344 15 1PY 0.13713 0.05382 0.04841 -0.20652 0.23258 16 1PZ -0.02642 -0.00739 0.10050 0.18013 0.36272 17 8 H 1S 0.26958 -0.03635 -0.18171 -0.00071 -0.30462 18 9 C 1S 0.32240 -0.24410 0.17242 0.44685 0.31659 19 1PX -0.13621 -0.04125 0.15973 -0.09480 -0.12793 20 1PY 0.04178 -0.06172 0.16277 -0.08296 0.05384 21 1PZ -0.11511 0.05006 0.03824 0.04315 0.18070 22 10 H 1S 0.12275 -0.08985 0.10665 0.24315 0.28480 23 11 C 1S 0.19475 -0.34524 0.55324 -0.13191 -0.21816 24 1PX -0.07492 0.01947 0.00430 -0.07143 -0.14670 25 1PY -0.04370 0.03187 0.01587 -0.16061 -0.07052 26 1PZ 0.00377 -0.01122 0.02833 0.08674 0.13075 27 12 H 1S 0.09178 -0.14935 0.27633 -0.11960 -0.06739 28 13 H 1S 0.06104 -0.15370 0.26076 -0.07834 -0.16039 29 14 H 1S 0.10229 -0.15649 0.23832 -0.11209 -0.17456 6 7 8 9 10 O O O O O Eigenvalues -- -0.60038 -0.57144 -0.53922 -0.53014 -0.52119 1 1 C 1S 0.06863 -0.16309 -0.11220 0.02929 -0.03570 2 1PX 0.03258 0.16003 0.08096 -0.18880 0.20767 3 1PY 0.46697 -0.09657 0.11270 0.05699 -0.01894 4 1PZ 0.05820 0.14662 0.08076 0.17687 0.04168 5 2 H 1S 0.30693 -0.03736 0.09786 0.00998 0.05630 6 3 C 1S 0.00276 0.01533 -0.00837 -0.01023 -0.00032 7 1PX -0.04555 -0.07090 -0.05810 0.32367 0.07365 8 1PY 0.36023 -0.13672 0.14797 0.18274 -0.18143 9 1PZ 0.04891 0.26769 0.25758 0.21728 0.58824 10 4 H 1S -0.03763 0.20271 0.13605 0.12165 0.43759 11 5 H 1S 0.21799 -0.05686 0.09494 -0.02572 -0.16373 12 6 H 1S -0.16773 0.00029 -0.14748 -0.27899 -0.14450 13 7 N 1S -0.10485 0.10627 0.10060 0.12279 -0.10855 14 1PX 0.42084 0.05651 -0.03671 -0.02290 -0.03931 15 1PY -0.15246 0.17077 -0.17428 -0.22411 0.10841 16 1PZ -0.10845 0.45026 -0.07106 0.17680 -0.27037 17 8 H 1S 0.14385 -0.29306 0.11026 -0.02563 0.11543 18 9 C 1S -0.01053 -0.18150 -0.13265 0.00050 0.03703 19 1PX -0.04486 -0.31496 -0.13918 -0.03049 0.23998 20 1PY -0.07266 -0.08650 -0.00592 -0.22583 0.18337 21 1PZ -0.27866 -0.21456 0.24643 0.03723 -0.04488 22 10 H 1S -0.17959 -0.20134 0.12555 0.00046 -0.02085 23 11 C 1S -0.04109 0.04071 -0.01095 0.01775 -0.01258 24 1PX -0.15706 -0.04388 -0.03784 0.54158 -0.14360 25 1PY -0.04320 0.22778 0.52488 -0.13031 -0.27285 26 1PZ -0.19712 -0.31445 0.34917 -0.00489 0.05422 27 12 H 1S -0.04691 0.07828 0.42596 -0.19372 -0.12658 28 13 H 1S -0.14468 -0.07499 -0.02266 0.38707 -0.07180 29 14 H 1S 0.12630 0.22598 -0.24007 -0.03260 -0.03022 11 12 13 14 15 O O O O O Eigenvalues -- -0.49443 -0.47556 -0.46013 -0.36857 -0.28539 1 1 C 1S 0.04553 -0.04248 0.02998 0.11650 -0.26747 2 1PX -0.34554 -0.17205 0.29655 -0.10866 -0.08184 3 1PY 0.11175 -0.24857 0.17855 -0.11632 0.01970 4 1PZ 0.10170 -0.04067 -0.05230 -0.32376 0.52758 5 2 H 1S 0.02929 -0.24261 0.21870 -0.22805 0.06317 6 3 C 1S 0.02381 0.00993 -0.04301 0.05567 0.04011 7 1PX 0.44005 0.14908 -0.30113 0.17980 0.09263 8 1PY -0.37316 0.42517 -0.16911 0.01429 0.00837 9 1PZ -0.06734 0.09464 0.03972 0.04431 -0.13052 10 4 H 1S 0.06623 -0.00759 0.02993 0.08086 -0.10351 11 5 H 1S -0.39106 0.21444 -0.01194 -0.04513 -0.01208 12 6 H 1S 0.08226 -0.30683 0.16236 -0.07476 0.04496 13 7 N 1S -0.05575 0.02745 -0.04726 -0.24222 0.03063 14 1PX 0.08963 -0.26655 -0.06273 0.48413 0.10387 15 1PY -0.35299 0.01286 -0.06068 0.44628 0.11696 16 1PZ -0.04080 -0.05722 -0.14422 -0.23777 -0.09984 17 8 H 1S 0.13489 0.00846 0.11374 0.07978 0.11402 18 9 C 1S 0.05610 0.03399 -0.00974 0.02331 -0.24663 19 1PX -0.04400 0.02420 -0.10930 -0.30088 -0.28460 20 1PY -0.11591 0.06211 -0.12943 -0.00591 0.59823 21 1PZ 0.05916 0.24883 0.43024 0.01437 0.08613 22 10 H 1S 0.07593 0.20595 0.33161 0.10372 0.10297 23 11 C 1S 0.00136 0.01562 -0.07193 -0.06771 0.00580 24 1PX -0.21047 -0.24288 0.25487 0.19811 0.04779 25 1PY 0.16599 0.02518 0.06299 0.19927 -0.10418 26 1PZ -0.16840 -0.34187 -0.38239 -0.02789 -0.01079 27 12 H 1S 0.11161 -0.03180 -0.15384 0.02622 -0.12412 28 13 H 1S -0.19133 -0.22738 0.07988 0.09946 0.06357 29 14 H 1S 0.14176 0.28171 0.24657 -0.02045 0.00538 16 17 18 19 20 V V V V V Eigenvalues -- -0.05181 0.11185 0.14629 0.15779 0.18130 1 1 C 1S -0.15877 -0.19708 -0.18474 -0.05196 0.36160 2 1PX 0.13339 -0.15526 0.60345 0.27497 0.06220 3 1PY -0.24956 0.44714 -0.01101 -0.05136 -0.28996 4 1PZ 0.57978 -0.09665 -0.15901 -0.08576 0.14303 5 2 H 1S 0.05905 -0.04806 -0.06137 0.00019 -0.15502 6 3 C 1S 0.04122 0.05405 0.18866 0.06196 -0.04174 7 1PX 0.06885 0.08650 0.51591 0.20967 -0.15511 8 1PY 0.03195 0.02393 0.07603 0.01997 -0.07956 9 1PZ -0.08955 -0.03992 -0.20971 -0.07793 0.09210 10 4 H 1S -0.10393 0.04499 0.04533 0.01812 -0.08645 11 5 H 1S 0.03653 -0.08998 0.08497 0.06299 0.05783 12 6 H 1S 0.02893 0.03460 0.07828 0.02881 -0.05522 13 7 N 1S -0.12463 0.41261 -0.00373 -0.04179 0.00206 14 1PX 0.06790 0.15388 0.12533 -0.06955 0.49621 15 1PY 0.29093 0.34878 -0.11862 -0.19787 -0.22766 16 1PZ -0.20150 -0.00153 0.06968 0.02110 0.26168 17 8 H 1S 0.09044 -0.27561 -0.02355 -0.02928 0.06107 18 9 C 1S 0.18123 -0.09699 -0.19640 0.29898 -0.19683 19 1PX 0.29288 0.47162 -0.04862 0.24549 0.34559 20 1PY -0.46189 0.05076 -0.12270 0.42147 0.15369 21 1PZ -0.01334 0.22579 0.19446 -0.31595 0.25984 22 10 H 1S -0.04495 0.00236 -0.02161 0.04910 -0.03772 23 11 C 1S -0.06356 -0.03720 0.07764 -0.17538 0.01792 24 1PX 0.05401 0.06649 -0.13620 0.30221 0.05680 25 1PY 0.14575 0.09103 -0.18515 0.42440 0.07011 26 1PZ -0.04537 -0.04474 0.11611 -0.23176 0.10336 27 12 H 1S 0.08654 0.00363 0.00231 -0.06572 -0.09071 28 13 H 1S -0.03412 -0.08477 0.03185 -0.07334 -0.12589 29 14 H 1S -0.00012 0.03687 0.05287 -0.10059 0.13458 21 22 23 24 25 V V V V V Eigenvalues -- 0.20291 0.21143 0.21238 0.21339 0.22020 1 1 C 1S -0.12811 0.16366 -0.05892 0.08393 -0.12727 2 1PX -0.10232 0.08384 -0.07434 0.04189 -0.08334 3 1PY -0.31061 0.13848 -0.00960 -0.08604 -0.31231 4 1PZ -0.13008 0.08857 -0.06250 0.06708 -0.13781 5 2 H 1S 0.38264 -0.29930 0.11981 -0.04005 0.37843 6 3 C 1S -0.00283 0.02912 -0.00201 0.00707 0.08458 7 1PX -0.01644 0.10093 0.17298 -0.14481 0.02055 8 1PY -0.16021 0.13119 -0.42696 0.20447 0.33303 9 1PZ -0.11527 0.41670 0.25364 -0.17853 0.24731 10 4 H 1S 0.07110 -0.40355 -0.38177 0.23877 -0.20163 11 5 H 1S 0.13726 -0.05177 0.47942 -0.26305 -0.30462 12 6 H 1S -0.21893 0.38175 -0.10143 -0.01578 0.32410 13 7 N 1S 0.06115 0.00514 0.06233 0.03353 0.05467 14 1PX 0.18086 0.00504 0.02791 0.12166 0.10129 15 1PY -0.08686 -0.02710 -0.00077 -0.08764 -0.11848 16 1PZ -0.06495 -0.00557 -0.10629 -0.04485 -0.17957 17 8 H 1S -0.20472 -0.00998 -0.15732 -0.11989 -0.30417 18 9 C 1S -0.16401 -0.07284 0.00629 -0.08850 -0.03549 19 1PX 0.08272 0.00539 0.00846 0.09281 -0.01021 20 1PY 0.01140 -0.00759 -0.03167 -0.02450 -0.01079 21 1PZ -0.04162 -0.05198 0.01807 0.00739 -0.06516 22 10 H 1S 0.19194 0.12777 -0.00166 0.10109 0.08332 23 11 C 1S -0.05624 0.03344 0.03036 0.07633 -0.03791 24 1PX 0.13514 0.03284 -0.26983 -0.40833 -0.00358 25 1PY -0.31079 -0.19370 0.18601 0.16063 0.08185 26 1PZ -0.27247 -0.29065 -0.02073 -0.29740 0.21123 27 12 H 1S 0.43164 0.29513 -0.26998 -0.20129 -0.15997 28 13 H 1S -0.08572 -0.01500 0.28595 0.45294 -0.00825 29 14 H 1S -0.23185 -0.31558 -0.06813 -0.39591 0.23629 26 27 28 29 V V V V Eigenvalues -- 0.22809 0.24466 0.24935 0.25137 1 1 C 1S 0.17435 -0.11311 -0.06768 -0.07087 2 1PX 0.10668 -0.09956 -0.05328 0.09593 3 1PY 0.12547 -0.00474 -0.05268 0.05060 4 1PZ 0.18723 -0.10778 -0.05582 -0.07425 5 2 H 1S -0.28537 0.11997 0.13897 0.02407 6 3 C 1S -0.03294 -0.15610 -0.09932 0.60691 7 1PX -0.05099 0.08886 0.05147 -0.16498 8 1PY -0.09738 0.04044 0.02745 -0.07868 9 1PZ -0.10337 0.03257 0.00776 0.02769 10 4 H 1S 0.08922 0.05790 0.05143 -0.37099 11 5 H 1S 0.07254 0.09520 0.05669 -0.35172 12 6 H 1S -0.11239 0.16725 0.09745 -0.46219 13 7 N 1S 0.06976 -0.07747 -0.01514 -0.03085 14 1PX -0.00115 -0.04021 0.00849 -0.06243 15 1PY -0.12066 0.17642 0.05605 0.05469 16 1PZ -0.30013 0.37204 0.03630 0.12247 17 8 H 1S -0.38007 0.42435 0.07294 0.15534 18 9 C 1S -0.19359 -0.30620 -0.04332 -0.07513 19 1PX -0.05107 0.22523 -0.05919 0.03181 20 1PY -0.12939 -0.08450 -0.09603 -0.03945 21 1PZ -0.36237 -0.30649 0.06411 -0.08701 22 10 H 1S 0.48076 0.48183 -0.00682 0.12949 23 11 C 1S 0.10504 -0.07936 0.61472 0.08732 24 1PX 0.06168 -0.08915 0.15580 0.01632 25 1PY 0.00938 0.04609 0.09847 0.02615 26 1PZ 0.18904 0.07328 -0.06463 0.00657 27 12 H 1S -0.09970 -0.05108 -0.35746 -0.06879 28 13 H 1S -0.16666 0.10546 -0.46268 -0.06321 29 14 H 1S 0.12116 0.07411 -0.38984 -0.05280 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.29133 2 1PX 0.04372 0.89882 3 1PY 0.06141 0.10692 0.81833 4 1PZ -0.24887 -0.09588 0.21900 0.98792 5 2 H 1S 0.55131 0.37028 0.61855 0.37613 0.91106 6 3 C 1S 0.19933 -0.39413 -0.06236 0.11916 -0.01581 7 1PX 0.41468 -0.62347 -0.11122 0.22535 -0.03706 8 1PY 0.05910 -0.12698 0.08695 0.00056 -0.01818 9 1PZ -0.19109 0.32048 -0.00234 0.06044 0.01467 10 4 H 1S 0.01616 0.02878 -0.05451 0.05583 0.00318 11 5 H 1S 0.00153 -0.02575 0.03812 -0.03487 -0.00632 12 6 H 1S 0.01152 -0.01263 -0.00098 -0.00666 0.05707 13 7 N 1S 0.09718 0.18982 -0.37341 0.19959 0.02133 14 1PX -0.20062 -0.09294 0.38248 -0.11832 -0.02334 15 1PY 0.39851 0.34158 -0.42490 -0.21766 -0.08222 16 1PZ -0.08034 -0.01081 -0.03421 0.32643 0.04094 17 8 H 1S -0.00043 -0.03350 0.07680 -0.06203 0.04140 18 9 C 1S 0.09028 -0.01016 0.01916 -0.22016 -0.03715 19 1PX 0.10401 0.00013 0.01412 -0.24851 -0.00337 20 1PY -0.22889 0.04344 -0.12306 0.54902 0.06740 21 1PZ -0.02012 0.01162 -0.03301 0.03798 0.02722 22 10 H 1S -0.01875 0.00733 -0.01849 0.04373 0.02063 23 11 C 1S -0.04058 -0.00886 -0.02971 0.04370 0.01361 24 1PX 0.02480 -0.00444 0.02410 -0.03059 -0.03581 25 1PY 0.03091 -0.01990 0.02025 -0.15853 -0.01571 26 1PZ -0.01858 -0.01120 -0.00658 0.02646 0.01121 27 12 H 1S 0.02886 -0.00220 0.02114 -0.09887 0.03632 28 13 H 1S -0.00016 0.00789 0.00860 0.03389 0.00263 29 14 H 1S 0.00297 0.01164 -0.00807 -0.00712 0.00837 6 7 8 9 10 6 3 C 1S 1.08498 7 1PX -0.02046 1.10291 8 1PY -0.00535 -0.00446 1.17988 9 1PZ 0.01625 0.05136 0.01706 1.14998 10 4 H 1S 0.51472 0.08976 -0.22608 0.78851 0.82882 11 5 H 1S 0.50533 -0.43158 0.72112 -0.05011 0.03247 12 6 H 1S 0.50285 -0.39072 -0.60520 -0.43772 0.03297 13 7 N 1S -0.02214 -0.03308 0.02796 -0.01330 -0.03655 14 1PX 0.02735 0.02971 0.00696 -0.00283 0.01729 15 1PY 0.00283 -0.01467 0.01556 0.03122 0.02752 16 1PZ -0.00480 -0.00146 -0.00028 -0.02914 -0.03338 17 8 H 1S 0.02527 0.04781 -0.01172 0.00112 0.01932 18 9 C 1S 0.00100 0.00535 -0.01096 0.01561 0.03533 19 1PX -0.04116 -0.07013 -0.00746 0.06673 0.03704 20 1PY 0.03594 0.05725 0.02987 -0.08872 -0.08924 21 1PZ -0.02326 -0.03487 0.00756 0.00839 -0.00738 22 10 H 1S 0.00405 0.00954 0.00322 -0.00789 -0.00081 23 11 C 1S 0.00466 0.00909 0.00393 -0.01013 -0.00902 24 1PX -0.00144 -0.00298 -0.00208 0.00638 0.00668 25 1PY -0.00175 -0.00205 -0.00464 0.01719 0.02408 26 1PZ 0.00041 0.00058 0.00074 -0.00395 -0.00483 27 12 H 1S -0.00377 -0.00620 -0.00516 0.01305 0.01587 28 13 H 1S 0.00183 0.00205 -0.00032 -0.00493 -0.00446 29 14 H 1S -0.00003 0.00017 0.00118 -0.00030 0.00010 11 12 13 14 15 11 5 H 1S 0.84289 12 6 H 1S 0.02789 0.83000 13 7 N 1S 0.04859 -0.00097 1.57728 14 1PX -0.03442 -0.00236 -0.17153 1.28156 15 1PY 0.03245 -0.02610 -0.15272 0.17815 1.21368 16 1PZ 0.01059 0.01200 0.10431 -0.12572 -0.02098 17 8 H 1S -0.02261 0.00740 0.46373 0.23889 -0.24579 18 9 C 1S -0.01050 -0.00881 0.15300 0.34611 -0.03765 19 1PX 0.00681 -0.02045 -0.27160 -0.50955 -0.31654 20 1PY 0.01784 0.02711 -0.11827 -0.02056 0.44935 21 1PZ 0.01368 -0.00264 -0.20604 -0.42970 -0.11147 22 10 H 1S 0.00200 0.00208 -0.03416 -0.00090 0.03198 23 11 C 1S 0.00322 0.00023 -0.00047 -0.03982 -0.00852 24 1PX -0.00361 -0.00035 0.01045 0.05030 0.01486 25 1PY -0.00600 -0.00923 0.00254 0.04171 -0.03690 26 1PZ 0.00016 0.00105 0.02585 -0.00352 0.00159 27 12 H 1S -0.00338 -0.00486 0.01322 -0.00208 -0.06071 28 13 H 1S -0.00122 0.00376 0.02328 0.05218 0.04371 29 14 H 1S 0.00211 -0.00061 -0.01871 -0.02656 -0.00996 16 17 18 19 20 16 1PZ 1.18201 17 8 H 1S -0.75921 0.76618 18 9 C 1S 0.28222 -0.02100 1.22189 19 1PX -0.24945 -0.00168 0.11681 0.87243 20 1PY -0.27668 0.09339 -0.18062 -0.08336 1.06242 21 1PZ -0.15213 0.03788 0.05594 -0.09211 0.05908 22 10 H 1S -0.03358 0.08873 0.56954 -0.20319 0.14209 23 11 C 1S 0.01032 -0.00498 0.21355 0.26077 0.25180 24 1PX 0.00917 -0.00303 -0.25331 -0.17379 -0.27014 25 1PY 0.02882 -0.00738 -0.38803 -0.43367 -0.24257 26 1PZ -0.01074 -0.01498 0.17701 0.20872 0.19459 27 12 H 1S 0.03223 -0.01314 0.00364 -0.01997 0.01914 28 13 H 1S 0.00825 0.00113 -0.00112 0.03604 0.00812 29 14 H 1S -0.01344 0.02913 0.01720 -0.01578 -0.00074 21 22 23 24 25 21 1PZ 0.99540 22 10 H 1S 0.76263 0.88648 23 11 C 1S -0.17974 -0.01832 1.08432 24 1PX 0.18873 0.01976 0.00688 1.16874 25 1PY 0.24908 0.03274 0.02850 -0.03837 1.07470 26 1PZ -0.05519 -0.01953 -0.01043 0.02066 0.03539 27 12 H 1S -0.00583 -0.00916 0.51924 -0.28962 0.69797 28 13 H 1S 0.00944 0.01258 0.49905 0.81617 -0.10473 29 14 H 1S -0.00968 0.05267 0.50675 -0.09853 -0.00267 26 27 28 29 26 1PZ 1.16104 27 12 H 1S 0.33925 0.84496 28 13 H 1S 0.19185 0.02893 0.83575 29 14 H 1S -0.83773 0.02232 0.03163 0.84423 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.29133 2 1PX 0.00000 0.89882 3 1PY 0.00000 0.00000 0.81833 4 1PZ 0.00000 0.00000 0.00000 0.98792 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.91106 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 1.08498 7 1PX 0.00000 1.10291 8 1PY 0.00000 0.00000 1.17988 9 1PZ 0.00000 0.00000 0.00000 1.14998 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.82882 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 0.84289 12 6 H 1S 0.00000 0.83000 13 7 N 1S 0.00000 0.00000 1.57728 14 1PX 0.00000 0.00000 0.00000 1.28156 15 1PY 0.00000 0.00000 0.00000 0.00000 1.21368 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 1.18201 17 8 H 1S 0.00000 0.76618 18 9 C 1S 0.00000 0.00000 1.22189 19 1PX 0.00000 0.00000 0.00000 0.87243 20 1PY 0.00000 0.00000 0.00000 0.00000 1.06242 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 0.99540 22 10 H 1S 0.00000 0.88648 23 11 C 1S 0.00000 0.00000 1.08432 24 1PX 0.00000 0.00000 0.00000 1.16874 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07470 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 1.16104 27 12 H 1S 0.00000 0.84496 28 13 H 1S 0.00000 0.00000 0.83575 29 14 H 1S 0.00000 0.00000 0.00000 0.84423 Gross orbital populations: 1 1 1 C 1S 1.29133 2 1PX 0.89882 3 1PY 0.81833 4 1PZ 0.98792 5 2 H 1S 0.91106 6 3 C 1S 1.08498 7 1PX 1.10291 8 1PY 1.17988 9 1PZ 1.14998 10 4 H 1S 0.82882 11 5 H 1S 0.84289 12 6 H 1S 0.83000 13 7 N 1S 1.57728 14 1PX 1.28156 15 1PY 1.21368 16 1PZ 1.18201 17 8 H 1S 0.76618 18 9 C 1S 1.22189 19 1PX 0.87243 20 1PY 1.06242 21 1PZ 0.99540 22 10 H 1S 0.88648 23 11 C 1S 1.08432 24 1PX 1.16874 25 1PY 1.07470 26 1PZ 1.16104 27 12 H 1S 0.84496 28 13 H 1S 0.83575 29 14 H 1S 0.84423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996396 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.911060 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.517748 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.828820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842889 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830002 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 5.254532 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.766181 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886485 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.488803 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844963 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 0.835754 0.000000 14 H 0.000000 0.844228 Mulliken charges: 1 1 C 0.003604 2 H 0.088940 3 C -0.517748 4 H 0.171180 5 H 0.157111 6 H 0.169998 7 N -0.254532 8 H 0.233819 9 C -0.152141 10 H 0.113515 11 C -0.488803 12 H 0.155037 13 H 0.164246 14 H 0.155772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092545 3 C -0.019459 7 N -0.020712 9 C -0.038626 11 C -0.013748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4242 Y= 1.7441 Z= -0.0875 Tot= 1.7970 N-N= 1.166231476327D+02 E-N=-1.955930681888D+02 KE=-1.840630523446D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159900 -1.032803 2 O -0.975694 -0.986806 3 O -0.946001 -0.928958 4 O -0.769233 -0.762859 5 O -0.761986 -0.750995 6 O -0.600383 -0.572900 7 O -0.571445 -0.544336 8 O -0.539223 -0.525841 9 O -0.530139 -0.510188 10 O -0.521185 -0.499452 11 O -0.494428 -0.469370 12 O -0.475558 -0.471652 13 O -0.460126 -0.448163 14 O -0.368568 -0.366129 15 O -0.285391 -0.332700 16 V -0.051809 -0.300731 17 V 0.111849 -0.196357 18 V 0.146294 -0.169393 19 V 0.157794 -0.166341 20 V 0.181299 -0.156174 21 V 0.202911 -0.217471 22 V 0.211430 -0.219473 23 V 0.212381 -0.211019 24 V 0.213394 -0.208859 25 V 0.220202 -0.204893 26 V 0.228088 -0.203144 27 V 0.244660 -0.189244 28 V 0.249346 -0.223018 29 V 0.251365 -0.220346 Total kinetic energy from orbitals=-1.840630523446D+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 -0.053387991 0.073608234 0.035559896 2 1 0.006394689 -0.014215272 -0.026032807 3 6 0.040702425 -0.025499910 -0.004348022 4 1 -0.005506756 0.013145707 0.000400251 5 1 -0.008208789 -0.006192251 -0.010211253 6 1 -0.008834804 -0.005923971 0.011406762 7 7 0.049608641 0.006517000 -0.014209907 8 1 -0.002352438 -0.007776124 0.019266155 9 6 -0.036934514 -0.074817990 -0.049784785 10 1 -0.002525450 0.022030179 0.008695743 11 6 -0.000263328 0.023723808 0.043097736 12 1 -0.002879122 0.000988305 -0.013301544 13 1 0.013728801 0.007094921 -0.001275847 14 1 0.010458638 -0.012682635 0.000737621 ------------------------------------------------------------------- Cartesian Forces: Max 0.074817990 RMS 0.026593983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062517021 RMS 0.016379205 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 --- 0.00237 0.00237 0.00766 0.00766 0.03123 Eigenvalues --- 0.03123 0.03937 0.07243 0.07243 0.07243 Eigenvalues --- 0.07243 0.11227 0.11227 0.11845 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23463 0.23463 0.23485 0.28519 0.28519 Eigenvalues --- 0.35740 0.35740 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47688 RFO step: Lambda=-7.76679108D-02 EMin= 2.36824120D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.21853579 RMS(Int)= 0.01880787 Iteration 2 RMS(Cart)= 0.04063367 RMS(Int)= 0.00494939 Iteration 3 RMS(Cart)= 0.00143050 RMS(Int)= 0.00490071 Iteration 4 RMS(Cart)= 0.00001144 RMS(Int)= 0.00490071 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00490071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01669 0.00000 0.03026 0.03026 2.05226 R2 2.91018 -0.01815 0.00000 -0.04082 -0.04082 2.86936 R3 2.77790 -0.01238 0.00000 -0.02322 -0.02322 2.75468 R4 2.02201 0.01423 0.00000 0.02580 0.02580 2.04781 R5 2.02201 0.01399 0.00000 0.02537 0.02537 2.04738 R6 2.02201 0.01505 0.00000 0.02729 0.02729 2.04930 R7 1.88973 0.01409 0.00000 0.02074 0.02074 1.91046 R8 2.77790 -0.03345 0.00000 -0.06273 -0.06273 2.71516 R9 2.02201 0.01167 0.00000 0.02116 0.02116 2.04317 R10 2.91018 -0.00769 0.00000 -0.01729 -0.01729 2.89289 R11 2.02201 0.01353 0.00000 0.02453 0.02453 2.04654 R12 2.02201 0.01498 0.00000 0.02717 0.02717 2.04918 R13 2.02201 0.01481 0.00000 0.02685 0.02685 2.04886 A1 1.91063 -0.00151 0.00000 0.03536 0.02576 1.93639 A2 1.91063 0.00803 0.00000 0.08439 0.07686 1.98749 A3 1.91063 0.02697 0.00000 0.09071 0.08403 1.99466 A4 1.91063 -0.00086 0.00000 -0.00380 -0.00379 1.90685 A5 1.91063 0.00467 0.00000 0.01668 0.01658 1.92721 A6 1.91063 0.00491 0.00000 0.01704 0.01694 1.92758 A7 1.91063 -0.00215 0.00000 -0.00777 -0.00776 1.90287 A8 1.91063 -0.00284 0.00000 -0.01107 -0.01106 1.89957 A9 1.91063 -0.00372 0.00000 -0.01107 -0.01126 1.89937 A10 1.91063 0.01155 0.00000 0.08257 0.07806 1.98869 A11 1.91063 0.02101 0.00000 0.07045 0.06603 1.97666 A12 1.91063 -0.00342 0.00000 0.02028 0.01336 1.92399 A13 1.91063 -0.01291 0.00000 0.02075 0.00010 1.91073 A14 1.91063 0.06252 0.00000 0.18823 0.17415 2.08478 A15 1.91063 0.00468 0.00000 0.08566 0.07098 1.98161 A16 1.91063 -0.00077 0.00000 -0.00277 -0.00283 1.90780 A17 1.91063 0.00341 0.00000 0.01031 0.01021 1.92084 A18 1.91063 0.00919 0.00000 0.03306 0.03289 1.94353 A19 1.91063 -0.00319 0.00000 -0.01395 -0.01395 1.89669 A20 1.91063 -0.00249 0.00000 -0.00578 -0.00589 1.90474 A21 1.91063 -0.00615 0.00000 -0.02087 -0.02108 1.88956 D1 -1.04720 -0.01282 0.00000 -0.09016 -0.09069 -1.13788 D2 1.04720 -0.01311 0.00000 -0.09179 -0.09239 0.95481 D3 3.14159 -0.01181 0.00000 -0.08471 -0.08515 3.05644 D4 1.04720 0.01262 0.00000 0.09039 0.09091 1.13811 D5 -3.14159 0.01232 0.00000 0.08877 0.08921 -3.05238 D6 -1.04720 0.01362 0.00000 0.09585 0.09645 -0.95075 D7 -2.09633 -0.00389 0.00000 -0.03961 -0.03918 -2.13551 D8 -0.00194 0.01186 0.00000 0.07894 0.08417 0.08223 D9 2.09246 -0.02348 0.00000 -0.19013 -0.19536 1.89709 D10 -2.09633 -0.00773 0.00000 -0.07159 -0.07202 -2.16835 D11 1.11409 -0.00690 0.00000 -0.08139 -0.08167 1.03242 D12 -0.98031 -0.04301 0.00000 -0.31428 -0.31423 -1.29453 D13 -3.07470 0.01802 0.00000 0.07530 0.07526 -2.99945 D14 1.11409 -0.01809 0.00000 -0.15758 -0.15730 0.95679 D15 1.53483 0.01379 0.00000 0.10098 0.10547 1.64029 D16 -2.65396 0.01150 0.00000 0.08851 0.09287 -2.56110 D17 -0.55957 0.01168 0.00000 0.08951 0.09398 -0.46558 D18 -0.55957 -0.01155 0.00000 -0.09215 -0.09654 -0.65611 D19 1.53483 -0.01385 0.00000 -0.10462 -0.10914 1.42568 D20 -2.65396 -0.01366 0.00000 -0.10362 -0.10803 -2.76199 Item Value Threshold Converged? Maximum Force 0.062517 0.000450 NO RMS Force 0.016379 0.000300 NO Maximum Displacement 0.775457 0.001800 NO RMS Displacement 0.240494 0.001200 NO Predicted change in Energy=-5.297711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900037 -0.152179 -0.069915 2 1 0 -0.613590 0.240655 -1.041023 3 6 0 -2.411027 -0.200535 0.071889 4 1 0 -2.803632 0.809419 0.059255 5 1 0 -2.849705 -0.760266 -0.745471 6 1 0 -2.688687 -0.672464 1.007947 7 7 0 -0.212841 0.481188 1.048806 8 1 0 0.303344 -0.163835 1.631527 9 6 0 0.629591 1.575080 0.651175 10 1 0 0.033391 2.326243 0.151883 11 6 0 1.959395 1.284863 -0.049473 12 1 0 1.814016 1.319351 -1.122097 13 1 0 2.695400 2.032296 0.225324 14 1 0 2.346080 0.310012 0.225579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086011 0.000000 3 C 1.518400 2.159630 0.000000 4 H 2.136593 2.516026 1.083654 0.000000 5 H 2.151128 2.467671 1.083427 1.764544 0.000000 6 H 2.152150 3.055829 1.084442 1.763294 1.762983 7 N 1.457714 2.141458 2.500227 2.792694 3.422526 8 H 2.084027 2.854278 3.130755 3.615600 3.993440 9 C 2.417262 2.487916 3.568437 3.567020 4.417008 10 H 2.657641 2.488230 3.516559 3.218390 4.317873 11 C 3.200290 2.948524 4.617545 4.787932 5.272040 12 H 3.261682 2.657712 4.646143 4.793568 5.120249 13 H 4.217376 3.970268 5.575363 5.635810 6.284030 14 H 3.292144 3.220053 4.786893 5.176544 5.393015 6 7 8 9 10 6 H 0.000000 7 N 2.731738 0.000000 8 H 3.098355 1.010973 0.000000 9 C 4.023644 1.436803 2.022709 0.000000 10 H 4.139420 2.066235 2.909074 1.081200 0.000000 11 C 5.153050 2.563342 2.768933 1.530853 2.198751 12 H 5.364583 3.086015 3.473386 2.147732 2.409872 13 H 6.075904 3.397341 3.538690 2.158231 2.679195 14 H 5.189049 2.693526 2.524676 2.174364 3.069062 11 12 13 14 11 C 0.000000 12 H 1.082980 0.000000 13 H 1.084377 1.760872 0.000000 14 H 1.084211 1.765810 1.757352 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 -0.947672 0.406699 -0.355851 2 1 0 -0.548761 1.325306 0.064211 3 6 0 -2.360516 0.152282 0.138806 4 1 0 -2.338633 -0.023278 1.207920 5 1 0 -2.992519 1.008178 -0.065716 6 1 0 -2.782019 -0.718866 -0.350532 7 7 0 -0.053036 -0.737211 -0.229261 8 1 0 0.187591 -1.169434 -1.110934 9 6 0 1.136266 -0.446731 0.522794 10 1 0 0.863479 -0.119549 1.516541 11 6 0 2.243579 0.395660 -0.115755 12 1 0 2.105099 1.434713 0.156344 13 1 0 3.213246 0.069020 0.243307 14 1 0 2.233825 0.306923 -1.196284 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0689462 2.4138155 2.3174851 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 114.7442694884 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998822 0.047895 0.004493 0.006311 Ang= 5.56 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) = 0.118065607673 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0064 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 -0.022835128 0.057984967 0.031062406 2 1 0.004000628 -0.007632160 -0.007713553 3 6 0.028442692 -0.017172658 -0.000622571 4 1 -0.004159023 0.006630047 0.000103643 5 1 -0.004503020 -0.003252739 -0.004173598 6 1 -0.004799642 -0.002616546 0.005644985 7 7 0.051379075 0.004836121 -0.028673183 8 1 -0.009553189 -0.006584703 0.010358430 9 6 -0.031363856 -0.056029412 -0.042246680 10 1 0.003646430 0.013608901 0.004772369 11 6 -0.018592625 0.010666946 0.036651188 12 1 -0.001379136 0.000102956 -0.006461096 13 1 0.006009273 0.004177417 0.000548116 14 1 0.003707522 -0.004719138 0.000749544 ------------------------------------------------------------------- Cartesian Forces: Max 0.057984967 RMS 0.020731320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045116612 RMS 0.011029903 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= -4.61D-02 DEPred=-5.30D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 5.0454D-01 1.8335D+00 Trust test= 8.71D-01 RLast= 6.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.558 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23966382 RMS(Int)= 0.06575624 Iteration 2 RMS(Cart)= 0.13293213 RMS(Int)= 0.02606080 Iteration 3 RMS(Cart)= 0.02051518 RMS(Int)= 0.02387761 Iteration 4 RMS(Cart)= 0.00042391 RMS(Int)= 0.02387680 Iteration 5 RMS(Cart)= 0.00000659 RMS(Int)= 0.02387680 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.02387680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05226 0.00519 0.06051 0.00000 0.06051 2.11278 R2 2.86936 -0.01430 -0.08164 0.00000 -0.08164 2.78772 R3 2.75468 -0.03158 -0.04644 0.00000 -0.04644 2.70824 R4 2.04781 0.00768 0.05160 0.00000 0.05160 2.09941 R5 2.04738 0.00665 0.05075 0.00000 0.05075 2.09813 R6 2.04930 0.00724 0.05458 0.00000 0.05458 2.10388 R7 1.91046 0.00529 0.04147 0.00000 0.04147 1.95193 R8 2.71516 -0.04512 -0.12547 0.00000 -0.12547 2.58970 R9 2.04317 0.00524 0.04233 0.00000 0.04233 2.08550 R10 2.89289 -0.02526 -0.03457 0.00000 -0.03457 2.85832 R11 2.04654 0.00659 0.04906 0.00000 0.04906 2.09559 R12 2.04918 0.00710 0.05434 0.00000 0.05434 2.10351 R13 2.04886 0.00576 0.05371 0.00000 0.05371 2.10257 A1 1.93639 0.00234 0.05151 0.00000 0.00286 1.93925 A2 1.98749 -0.00132 0.15372 0.00000 0.11451 2.10200 A3 1.99466 0.01340 0.16805 0.00000 0.12678 2.12144 A4 1.90685 0.00095 -0.00758 0.00000 -0.00750 1.89935 A5 1.92721 0.00187 0.03316 0.00000 0.03259 1.95980 A6 1.92758 0.00373 0.03389 0.00000 0.03334 1.96092 A7 1.90287 -0.00174 -0.01553 0.00000 -0.01548 1.88739 A8 1.89957 -0.00236 -0.02212 0.00000 -0.02202 1.87755 A9 1.89937 -0.00259 -0.02252 0.00000 -0.02359 1.87578 A10 1.98869 0.00544 0.15612 0.00000 0.13077 2.11946 A11 1.97666 -0.00069 0.13205 0.00000 0.10334 2.08000 A12 1.92399 0.00621 0.02672 0.00000 -0.00949 1.91450 A13 1.91073 0.00190 0.00019 0.00000 -0.08612 1.82461 A14 2.08478 0.01106 0.34830 0.00000 0.27045 2.35523 A15 1.98161 0.00170 0.14196 0.00000 0.06721 2.04882 A16 1.90780 -0.00164 -0.00566 0.00000 -0.00602 1.90179 A17 1.92084 0.00243 0.02042 0.00000 0.01980 1.94064 A18 1.94353 0.00238 0.06578 0.00000 0.06482 2.00834 A19 1.89669 -0.00073 -0.02789 0.00000 -0.02782 1.86887 A20 1.90474 -0.00061 -0.01179 0.00000 -0.01245 1.89230 A21 1.88956 -0.00191 -0.04215 0.00000 -0.04327 1.84628 D1 -1.13788 -0.00587 -0.18137 0.00000 -0.17914 -1.31703 D2 0.95481 -0.00626 -0.18477 0.00000 -0.18295 0.77186 D3 3.05644 -0.00585 -0.17030 0.00000 -0.16760 2.88885 D4 1.13811 0.00630 0.18182 0.00000 0.17955 1.31766 D5 -3.05238 0.00591 0.17843 0.00000 0.17575 -2.87663 D6 -0.95075 0.00632 0.19290 0.00000 0.19110 -0.75965 D7 -2.13551 -0.00490 -0.07835 0.00000 -0.07711 -2.21262 D8 0.08223 0.00794 0.16833 0.00000 0.19268 0.27491 D9 1.89709 -0.01955 -0.39073 0.00000 -0.41508 1.48201 D10 -2.16835 -0.00671 -0.14404 0.00000 -0.14529 -2.31364 D11 1.03242 -0.00705 -0.16334 0.00000 -0.17246 0.85995 D12 -1.29453 -0.02304 -0.62846 0.00000 -0.61176 -1.90629 D13 -2.99945 0.00509 0.15051 0.00000 0.13381 -2.86563 D14 0.95679 -0.01090 -0.31460 0.00000 -0.30548 0.65131 D15 1.64029 0.00820 0.21093 0.00000 0.22623 1.86652 D16 -2.56110 0.00778 0.18574 0.00000 0.20030 -2.36080 D17 -0.46558 0.00854 0.18797 0.00000 0.20316 -0.26243 D18 -0.65611 -0.00871 -0.19309 0.00000 -0.20782 -0.86393 D19 1.42568 -0.00914 -0.21828 0.00000 -0.23375 1.19193 D20 -2.76199 -0.00838 -0.21605 0.00000 -0.23089 -2.99288 Item Value Threshold Converged? Maximum Force 0.045117 0.000450 NO RMS Force 0.011030 0.000300 NO Maximum Displacement 1.014452 0.001800 NO RMS Displacement 0.345420 0.001200 NO Predicted change in Energy=-1.357846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149991 -0.075685 -0.187006 2 1 0 -1.033186 0.140204 -1.277762 3 6 0 -2.573104 -0.203497 0.179913 4 1 0 -3.027507 0.809786 0.211716 5 1 0 -3.143047 -0.815143 -0.550689 6 1 0 -2.711811 -0.665788 1.183180 7 7 0 -0.171693 0.385637 0.753210 8 1 0 0.281364 -0.260287 1.419875 9 6 0 0.719720 1.353112 0.369288 10 1 0 0.095154 2.139480 -0.088397 11 6 0 2.202950 1.382988 0.074383 12 1 0 2.350841 1.479311 -1.020422 13 1 0 2.689845 2.264407 0.548824 14 1 0 2.772162 0.495302 0.429293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118034 0.000000 3 C 1.475200 2.148091 0.000000 4 H 2.113789 2.577635 1.110962 0.000000 5 H 2.156695 2.427517 1.110281 1.798612 0.000000 6 H 2.159841 3.086040 1.113327 1.794638 1.792922 7 N 1.433141 2.219742 2.538213 2.937481 3.459909 8 H 2.159843 3.027487 3.112671 3.681485 3.989684 9 C 2.418004 2.693806 3.647134 3.789688 4.524229 10 H 2.543043 2.585506 3.561058 3.407222 4.407886 11 C 3.665824 3.720938 5.033763 5.263563 5.813964 12 H 3.920258 3.648434 5.340214 5.558152 5.972267 13 H 4.556514 4.659358 5.824542 5.909118 6.686941 14 H 4.011127 4.185786 5.396516 5.812263 6.137371 6 7 8 9 10 6 H 0.000000 7 N 2.782548 0.000000 8 H 3.029778 1.032919 0.000000 9 C 4.063715 1.370408 1.974575 0.000000 10 H 4.167193 1.963536 2.840500 1.103600 0.000000 11 C 5.438915 2.663540 2.864122 1.512559 2.245346 12 H 5.923493 3.271861 3.641976 2.146573 2.528363 13 H 6.177892 3.429278 3.596330 2.178093 2.674711 14 H 5.656009 2.963652 2.785003 2.225299 3.183975 11 12 13 14 11 C 0.000000 12 H 1.108940 0.000000 13 H 1.113131 1.787130 0.000000 14 H 1.112632 1.802071 1.775048 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 -1.128986 0.273535 -0.393438 2 1 0 -0.955703 1.353990 -0.622765 3 6 0 -2.502151 0.047876 0.096167 4 1 0 -2.571131 0.403118 1.146539 5 1 0 -3.258631 0.595482 -0.504323 6 1 0 -2.783478 -1.029276 0.086406 7 7 0 -0.040749 -0.566121 0.012284 8 1 0 0.163700 -1.454937 -0.472615 9 6 0 1.129528 0.012044 0.429654 10 1 0 0.816156 0.770560 1.167477 11 6 0 2.525345 0.131154 -0.140733 12 1 0 2.685669 1.172508 -0.486602 13 1 0 3.296076 -0.078084 0.634674 14 1 0 2.750170 -0.558162 -0.984681 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8951067 2.0677785 2.0333301 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 113.1309387595 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970475 0.241133 0.005552 -0.001225 Ang= 27.91 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) = 0.827193456200E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0045 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 0.022701291 0.026656969 0.015776215 2 1 0.006486203 0.003068984 0.017023565 3 6 -0.002434693 -0.008061561 0.012860712 4 1 -0.001024701 -0.005156721 0.000139875 5 1 0.004358557 0.003741838 0.004311309 6 1 -0.000757384 0.002734431 -0.006805688 7 7 0.033392493 -0.024377785 -0.026188295 8 1 -0.024026719 -0.005706214 0.000009782 9 6 -0.024008735 0.000172120 -0.031647419 10 1 0.016545985 0.011580562 -0.005201656 11 6 -0.016204701 -0.003655538 0.019823020 12 1 -0.001522039 -0.001822636 0.005532120 13 1 -0.005069198 -0.005142855 -0.002730839 14 1 -0.008436360 0.005968406 -0.002902702 ------------------------------------------------------------------- Cartesian Forces: Max 0.033392493 RMS 0.013873558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055830369 RMS 0.012858853 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00710 0.00744 0.00796 Eigenvalues --- 0.01427 0.01862 0.06436 0.06686 0.07084 Eigenvalues --- 0.07109 0.14498 0.14548 0.15123 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16546 Eigenvalues --- 0.17780 0.22303 0.22696 0.28239 0.28985 Eigenvalues --- 0.33578 0.36355 0.37122 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.39750 Eigenvalues --- 0.47494 RFO step: Lambda=-4.38626054D-02 EMin= 2.36823287D-03 Quartic linear search produced a step of 0.17815. Iteration 1 RMS(Cart)= 0.15800730 RMS(Int)= 0.02510298 Iteration 2 RMS(Cart)= 0.04284361 RMS(Int)= 0.00370537 Iteration 3 RMS(Cart)= 0.00176814 RMS(Int)= 0.00360500 Iteration 4 RMS(Cart)= 0.00000322 RMS(Int)= 0.00360500 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00360500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11278 -0.01534 0.01078 -0.04199 -0.03121 2.08156 R2 2.78772 0.00306 -0.01454 0.01639 0.00184 2.78957 R3 2.70824 -0.05583 -0.00827 -0.12735 -0.13563 2.57262 R4 2.09941 -0.00428 0.00919 -0.01578 -0.00659 2.09283 R5 2.09813 -0.00714 0.00904 -0.02212 -0.01308 2.08504 R6 2.10388 -0.00717 0.00972 -0.02269 -0.01296 2.09092 R7 1.95193 -0.00696 0.00739 -0.01806 -0.01067 1.94126 R8 2.58970 -0.01536 -0.02235 -0.02749 -0.04984 2.53986 R9 2.08550 0.00104 0.00754 -0.00344 0.00410 2.08960 R10 2.85832 -0.03456 -0.00616 -0.09867 -0.10483 2.75349 R11 2.09559 -0.00582 0.00874 -0.01902 -0.01028 2.08532 R12 2.10351 -0.00745 0.00968 -0.02329 -0.01361 2.08990 R13 2.10257 -0.01000 0.00957 -0.02912 -0.01955 2.08302 A1 1.93925 0.01354 0.00051 0.08284 0.07680 2.01605 A2 2.10200 -0.00954 0.02040 -0.04357 -0.03053 2.07147 A3 2.12144 -0.00281 0.02259 -0.01112 0.00486 2.12630 A4 1.89935 0.00452 -0.00134 0.02310 0.02168 1.92103 A5 1.95980 -0.00275 0.00581 -0.01777 -0.01198 1.94782 A6 1.96092 0.00210 0.00594 0.00702 0.01279 1.97371 A7 1.88739 -0.00136 -0.00276 -0.00575 -0.00844 1.87895 A8 1.87755 -0.00203 -0.00392 -0.00347 -0.00761 1.86994 A9 1.87578 -0.00066 -0.00420 -0.00342 -0.00772 1.86806 A10 2.11946 -0.01050 0.02330 -0.03974 -0.02548 2.09398 A11 2.08000 -0.00493 0.01841 -0.01441 -0.00366 2.07634 A12 1.91450 0.01903 -0.00169 0.12269 0.11376 2.02827 A13 1.82461 0.03509 -0.01534 0.17904 0.15358 1.97819 A14 2.35523 -0.03079 0.04818 -0.12869 -0.09071 2.26452 A15 2.04882 -0.00481 0.01197 -0.02407 -0.02265 2.02617 A16 1.90179 0.00014 -0.00107 0.00013 -0.00104 1.90075 A17 1.94064 -0.00126 0.00353 -0.00538 -0.00193 1.93870 A18 2.00834 -0.00506 0.01155 -0.03185 -0.02047 1.98787 A19 1.86887 0.00173 -0.00496 0.01404 0.00909 1.87796 A20 1.89230 0.00145 -0.00222 0.00504 0.00265 1.89495 A21 1.84628 0.00355 -0.00771 0.02164 0.01378 1.86006 D1 -1.31703 0.00084 -0.03191 -0.01430 -0.04714 -1.36416 D2 0.77186 0.00043 -0.03259 -0.01722 -0.05091 0.72095 D3 2.88885 -0.00091 -0.02986 -0.02954 -0.06048 2.82836 D4 1.31766 0.00074 0.03199 0.02959 0.06272 1.38039 D5 -2.87663 0.00034 0.03131 0.02666 0.05895 -2.81769 D6 -0.75965 -0.00101 0.03405 0.01435 0.04938 -0.71027 D7 -2.21262 -0.01027 -0.01374 -0.17353 -0.18659 -2.39921 D8 0.27491 0.00270 0.03433 -0.01181 0.02120 0.29611 D9 1.48201 -0.01684 -0.07395 -0.25786 -0.33049 1.15152 D10 -2.31364 -0.00388 -0.02588 -0.09615 -0.12270 -2.43634 D11 0.85995 -0.00750 -0.03072 -0.13721 -0.16897 0.69098 D12 -1.90629 -0.00937 -0.10899 -0.24039 -0.35361 -2.25990 D13 -2.86563 -0.00506 0.02384 -0.04288 -0.01480 -2.88044 D14 0.65131 -0.00694 -0.05442 -0.14606 -0.19944 0.45186 D15 1.86652 0.00240 0.04030 0.05599 0.09582 1.96235 D16 -2.36080 0.00386 0.03568 0.07008 0.10517 -2.25562 D17 -0.26243 0.00393 0.03619 0.07151 0.10716 -0.15527 D18 -0.86393 -0.00473 -0.03702 -0.08387 -0.12029 -0.98423 D19 1.19193 -0.00327 -0.04164 -0.06978 -0.11094 1.08099 D20 -2.99288 -0.00320 -0.04113 -0.06834 -0.10895 -3.10184 Item Value Threshold Converged? Maximum Force 0.055830 0.000450 NO RMS Force 0.012859 0.000300 NO Maximum Displacement 0.526877 0.001800 NO RMS Displacement 0.189423 0.001200 NO Predicted change in Energy=-2.975099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171318 0.046300 -0.253392 2 1 0 -1.113103 0.322316 -1.318176 3 6 0 -2.528506 -0.225671 0.259606 4 1 0 -3.061682 0.726680 0.447371 5 1 0 -3.126658 -0.807361 -0.462370 6 1 0 -2.527605 -0.791795 1.210275 7 7 0 -0.150805 0.407542 0.572071 8 1 0 0.205585 -0.257648 1.269064 9 6 0 0.706458 1.360798 0.168552 10 1 0 0.214833 2.193857 -0.367208 11 6 0 2.163293 1.353322 0.142724 12 1 0 2.502293 1.358149 -0.907406 13 1 0 2.574415 2.256469 0.630967 14 1 0 2.614498 0.486870 0.653326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101517 0.000000 3 C 1.476176 2.189304 0.000000 4 H 2.127784 2.660380 1.107476 0.000000 5 H 2.143773 2.462311 1.103357 1.784693 0.000000 6 H 2.164310 3.104049 1.106467 1.781300 1.776752 7 N 1.361371 2.122808 2.480334 2.930973 3.376648 8 H 2.075118 2.961268 2.914667 3.509860 3.795245 9 C 2.330662 2.568970 3.604188 3.831283 4.448792 10 H 2.558588 2.484033 3.711189 3.681263 4.492430 11 C 3.603449 3.732556 4.951754 5.271229 5.746153 12 H 3.955262 3.783223 5.401791 5.761249 6.047526 13 H 4.438180 4.597596 5.686715 5.842905 6.563890 14 H 3.917734 4.220061 5.207036 5.684975 5.990048 6 7 8 9 10 6 H 0.000000 7 N 2.737679 0.000000 8 H 2.785515 1.027273 0.000000 9 C 4.022189 1.344034 2.020239 0.000000 10 H 4.350120 2.051063 2.947431 1.105768 0.000000 11 C 5.267420 2.536512 2.774254 1.457083 2.182437 12 H 5.865723 3.182992 3.552842 2.093494 2.494533 13 H 5.971441 3.293755 3.512734 2.122572 2.562791 14 H 5.327889 2.767634 2.595438 2.153920 3.116679 11 12 13 14 11 C 0.000000 12 H 1.103502 0.000000 13 H 1.105927 1.782910 0.000000 14 H 1.102288 1.790978 1.770194 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 -1.106585 0.271355 -0.369383 2 1 0 -0.956986 1.295958 -0.745078 3 6 0 -2.471780 -0.041921 0.096662 4 1 0 -2.635644 0.383254 1.106057 5 1 0 -3.237614 0.383566 -0.574051 6 1 0 -2.668271 -1.128671 0.164757 7 7 0 -0.022703 -0.432576 0.058412 8 1 0 0.078283 -1.423191 -0.194124 9 6 0 1.114286 0.228118 0.336198 10 1 0 0.946035 1.193670 0.848179 11 6 0 2.475388 -0.028820 -0.115993 12 1 0 2.792497 0.793072 -0.780562 13 1 0 3.178753 -0.059519 0.736891 14 1 0 2.594011 -0.982500 -0.655865 --------------------------------------------------------------------- Rotational constants (GHZ): 24.8574772 2.1446455 2.1023043 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 114.4729208690 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994541 0.104331 -0.000332 0.001957 Ang= 11.98 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) = 0.522438595324E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0028 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 -0.007401612 0.015288285 -0.001676515 2 1 -0.001467996 0.001144693 0.006862655 3 6 -0.003627851 -0.010160475 0.007205998 4 1 0.000609033 -0.002962629 -0.000864193 5 1 0.001626380 0.001421575 0.001595187 6 1 -0.000495726 0.001688855 -0.003655125 7 7 0.027443290 -0.020559141 -0.006312095 8 1 -0.012728435 0.003366048 0.003884788 9 6 -0.028373846 0.013485754 -0.016038118 10 1 0.007218138 -0.000620066 -0.001142174 11 6 0.014345824 -0.001166080 0.012517216 12 1 0.002448367 -0.000963772 0.001029001 13 1 0.000634135 -0.001418301 -0.001381957 14 1 -0.000229703 0.001455254 -0.002024666 ------------------------------------------------------------------- Cartesian Forces: Max 0.028373846 RMS 0.009294436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017026697 RMS 0.005720099 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.05D-02 DEPred=-2.98D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 8.4853D-01 2.1847D+00 Trust test= 1.02D+00 RLast= 7.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00566 0.00673 0.00768 Eigenvalues --- 0.01072 0.01576 0.06599 0.06663 0.06962 Eigenvalues --- 0.07112 0.14182 0.15134 0.15461 0.15720 Eigenvalues --- 0.15993 0.16000 0.16000 0.16012 0.16206 Eigenvalues --- 0.17737 0.21697 0.22430 0.28410 0.30883 Eigenvalues --- 0.35040 0.36614 0.37070 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37351 0.46933 Eigenvalues --- 0.47455 RFO step: Lambda=-2.05934746D-02 EMin= 2.36823419D-03 Quartic linear search produced a step of 0.52025. Iteration 1 RMS(Cart)= 0.19934133 RMS(Int)= 0.06585490 Iteration 2 RMS(Cart)= 0.10184498 RMS(Int)= 0.01144914 Iteration 3 RMS(Cart)= 0.01464513 RMS(Int)= 0.00495057 Iteration 4 RMS(Cart)= 0.00025885 RMS(Int)= 0.00494841 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00494841 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00494841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08156 -0.00642 -0.01624 -0.01367 -0.02991 2.05165 R2 2.78957 0.00507 0.00096 0.02065 0.02161 2.81118 R3 2.57262 0.00062 -0.07056 0.03570 -0.03486 2.53776 R4 2.09283 -0.00299 -0.00343 -0.00873 -0.01216 2.08067 R5 2.08504 -0.00267 -0.00681 -0.00613 -0.01293 2.07211 R6 2.09092 -0.00400 -0.00674 -0.01041 -0.01715 2.07377 R7 1.94126 -0.00396 -0.00555 -0.00828 -0.01383 1.92744 R8 2.53986 0.00723 -0.02593 0.03550 0.00957 2.54942 R9 2.08960 -0.00312 0.00213 -0.01197 -0.00984 2.07976 R10 2.75349 0.01703 -0.05454 0.09443 0.03989 2.79338 R11 2.08532 -0.00023 -0.00535 0.00085 -0.00450 2.08082 R12 2.08990 -0.00153 -0.00708 -0.00250 -0.00958 2.08032 R13 2.08302 -0.00218 -0.01017 -0.00310 -0.01326 2.06976 A1 2.01605 0.00230 0.03996 0.00821 0.04418 2.06023 A2 2.07147 -0.00054 -0.01588 0.01934 -0.00172 2.06976 A3 2.12630 -0.00050 0.00253 0.00147 -0.00049 2.12580 A4 1.92103 0.00116 0.01128 0.00267 0.01384 1.93487 A5 1.94782 -0.00090 -0.00623 -0.00480 -0.01098 1.93684 A6 1.97371 0.00072 0.00666 0.00166 0.00820 1.98191 A7 1.87895 -0.00051 -0.00439 -0.00249 -0.00681 1.87214 A8 1.86994 -0.00028 -0.00396 0.00392 -0.00029 1.86965 A9 1.86806 -0.00027 -0.00401 -0.00092 -0.00491 1.86316 A10 2.09398 -0.00732 -0.01325 -0.00159 -0.03276 2.06122 A11 2.07634 0.01121 -0.00190 0.07301 0.05408 2.13043 A12 2.02827 0.00008 0.05919 0.01239 0.05532 2.08358 A13 1.97819 0.01451 0.07990 0.05036 0.12726 2.10545 A14 2.26452 -0.01675 -0.04719 -0.06778 -0.11828 2.14624 A15 2.02617 0.00246 -0.01178 0.01822 0.00286 2.02903 A16 1.90075 0.00321 -0.00054 0.02125 0.02061 1.92136 A17 1.93870 0.00150 -0.00101 0.01257 0.01147 1.95018 A18 1.98787 -0.00009 -0.01065 0.00297 -0.00768 1.98019 A19 1.87796 -0.00180 0.00473 -0.01195 -0.00741 1.87055 A20 1.89495 -0.00248 0.00138 -0.02069 -0.01931 1.87564 A21 1.86006 -0.00062 0.00717 -0.00643 0.00074 1.86081 D1 -1.36416 -0.00115 -0.02452 -0.03585 -0.06183 -1.42600 D2 0.72095 -0.00159 -0.02649 -0.04029 -0.06838 0.65257 D3 2.82836 -0.00209 -0.03147 -0.04381 -0.07697 2.75139 D4 1.38039 0.00220 0.03263 0.04791 0.08225 1.46264 D5 -2.81769 0.00176 0.03067 0.04347 0.07571 -2.74198 D6 -0.71027 0.00126 0.02569 0.03995 0.06711 -0.64316 D7 -2.39921 -0.01030 -0.09708 -0.28093 -0.37487 -2.77408 D8 0.29611 -0.00034 0.01103 -0.06885 -0.06469 0.23142 D9 1.15152 -0.01437 -0.17194 -0.36465 -0.52972 0.62180 D10 -2.43634 -0.00440 -0.06383 -0.15257 -0.21954 -2.65588 D11 0.69098 -0.00888 -0.08791 -0.24887 -0.33923 0.35175 D12 -2.25990 -0.01116 -0.18397 -0.25834 -0.45171 -2.71161 D13 -2.88044 -0.00128 -0.00770 -0.04889 -0.04719 -2.92762 D14 0.45186 -0.00357 -0.10376 -0.05836 -0.15966 0.29220 D15 1.96235 0.00097 0.04985 -0.00409 0.04335 2.00569 D16 -2.25562 0.00165 0.05472 0.00199 0.05444 -2.20118 D17 -0.15527 0.00188 0.05575 0.00501 0.05842 -0.09685 D18 -0.98423 -0.00236 -0.06258 -0.01631 -0.07662 -1.06085 D19 1.08099 -0.00168 -0.05772 -0.01023 -0.06553 1.01546 D20 -3.10184 -0.00145 -0.05668 -0.00721 -0.06155 3.11980 Item Value Threshold Converged? Maximum Force 0.017027 0.000450 NO RMS Force 0.005720 0.000300 NO Maximum Displacement 0.779806 0.001800 NO RMS Displacement 0.286652 0.001200 NO Predicted change in Energy=-2.349993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290020 0.215489 -0.340767 2 1 0 -1.404222 0.616860 -1.343054 3 6 0 -2.504073 -0.295744 0.350398 4 1 0 -3.074103 0.529992 0.803741 5 1 0 -3.172463 -0.803936 -0.354823 6 1 0 -2.283596 -1.013664 1.150551 7 7 0 -0.147525 0.457752 0.322151 8 1 0 0.100980 -0.161678 1.093423 9 6 0 0.740165 1.383917 -0.095326 10 1 0 0.431172 2.188381 -0.779864 11 6 0 2.177258 1.332623 0.247009 12 1 0 2.777581 1.179164 -0.663225 13 1 0 2.520271 2.271535 0.708175 14 1 0 2.430274 0.529137 0.947016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085689 0.000000 3 C 1.487613 2.215919 0.000000 4 H 2.142840 2.721173 1.101043 0.000000 5 H 2.140798 2.474255 1.096513 1.769551 0.000000 6 H 2.173025 3.106441 1.097390 1.768630 1.760745 7 N 1.342925 2.092250 2.474242 2.966818 3.346700 8 H 2.033234 2.967857 2.712262 3.262435 3.636667 9 C 2.355233 2.596844 3.680355 4.010755 4.490290 10 H 2.654734 2.481034 4.007996 4.188677 4.703276 11 C 3.689917 3.983417 4.957532 5.341438 5.791942 12 H 4.192616 4.273854 5.576617 6.067588 6.279397 13 H 4.454877 4.727276 5.653580 5.859960 6.557112 14 H 3.949348 4.467155 5.038269 5.506241 5.904450 6 7 8 9 10 6 H 0.000000 7 N 2.722886 0.000000 8 H 2.532853 1.019956 0.000000 9 C 4.055088 1.349097 2.051962 0.000000 10 H 4.620558 2.131760 3.023410 1.100560 0.000000 11 C 5.120611 2.485087 2.694490 1.478194 2.199002 12 H 5.806358 3.169803 3.471003 2.124970 2.556905 13 H 5.836554 3.248994 3.452812 2.145287 2.566225 14 H 4.964094 2.653413 2.433982 2.161849 3.119553 11 12 13 14 11 C 0.000000 12 H 1.101120 0.000000 13 H 1.100859 1.772068 0.000000 14 H 1.095269 1.770885 1.760993 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 -1.157481 0.390102 -0.254516 2 1 0 -1.118687 1.449372 -0.489381 3 6 0 -2.476835 -0.200456 0.096964 4 1 0 -2.721827 -0.011800 1.153696 5 1 0 -3.278173 0.241791 -0.506870 6 1 0 -2.526651 -1.285782 -0.057472 7 7 0 -0.005762 -0.257490 -0.014482 8 1 0 0.005444 -1.272123 -0.117940 9 6 0 1.152912 0.398503 0.202797 10 1 0 1.149817 1.453755 0.515309 11 6 0 2.478497 -0.204530 -0.050648 12 1 0 2.990448 0.335106 -0.862538 13 1 0 3.127930 -0.149180 0.836517 14 1 0 2.429472 -1.260422 -0.337533 --------------------------------------------------------------------- Rotational constants (GHZ): 25.1551652 2.1358436 2.0502760 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 114.3498644701 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012969 -0.001496 0.001205 Ang= 1.50 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) = 0.311219079455E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0017 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 -0.008988649 0.009481743 0.003502099 2 1 -0.003916756 0.000219392 0.000562361 3 6 0.004010659 -0.005241366 -0.000246367 4 1 0.000349584 0.000331299 -0.000755145 5 1 -0.000535281 -0.000503330 -0.001153337 6 1 0.000488653 -0.000252401 -0.000300601 7 7 0.012234069 0.002095949 -0.010108274 8 1 -0.000639811 0.004256675 0.002858783 9 6 -0.007808917 -0.001648335 -0.002650262 10 1 0.001324539 -0.008113022 0.003196682 11 6 0.002726809 0.000185530 0.004963004 12 1 0.000610937 -0.000201795 0.000123695 13 1 -0.000733262 0.000298464 -0.000500406 14 1 0.000877427 -0.000908804 0.000507767 ------------------------------------------------------------------- Cartesian Forces: Max 0.012234069 RMS 0.004117535 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 0.010852442 RMS 0.003382671 Search for a local minimum. Step number 5 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 4 5 DE= -2.11D-02 DEPred=-2.35D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 1.4270D+00 2.8777D+00 Trust test= 8.99D-01 RLast= 9.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00510 0.00688 0.00762 Eigenvalues --- 0.00925 0.01763 0.06593 0.06611 0.06923 Eigenvalues --- 0.06953 0.13795 0.15452 0.15772 0.15940 Eigenvalues --- 0.15999 0.16000 0.16001 0.16054 0.16212 Eigenvalues --- 0.17774 0.21072 0.22337 0.28492 0.30336 Eigenvalues --- 0.34829 0.36875 0.37037 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.39640 0.45975 Eigenvalues --- 0.47454 RFO step: Lambda=-7.86414225D-03 EMin= 2.36823307D-03 Quartic linear search produced a step of 0.61109. Iteration 1 RMS(Cart)= 0.19393109 RMS(Int)= 0.06221528 Iteration 2 RMS(Cart)= 0.10198761 RMS(Int)= 0.00964063 Iteration 3 RMS(Cart)= 0.01308684 RMS(Int)= 0.00309554 Iteration 4 RMS(Cart)= 0.00016455 RMS(Int)= 0.00309381 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00309381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05165 -0.00003 -0.01828 0.01216 -0.00612 2.04554 R2 2.81118 -0.00271 0.01321 -0.02895 -0.01574 2.79544 R3 2.53776 0.00579 -0.02130 0.00349 -0.01781 2.51995 R4 2.08067 -0.00024 -0.00743 0.00785 0.00042 2.08109 R5 2.07211 0.00130 -0.00790 0.01239 0.00449 2.07660 R6 2.07377 0.00004 -0.01048 0.01008 -0.00040 2.07337 R7 1.92744 -0.00058 -0.00845 0.00645 -0.00200 1.92544 R8 2.54942 -0.01085 0.00585 -0.06466 -0.05881 2.49062 R9 2.07976 -0.00829 -0.00601 -0.02136 -0.02738 2.05238 R10 2.79338 0.00459 0.02438 -0.02384 0.00054 2.79392 R11 2.08082 0.00026 -0.00275 0.00474 0.00199 2.08280 R12 2.08032 -0.00018 -0.00585 0.00514 -0.00071 2.07961 R13 2.06976 0.00119 -0.00811 0.01087 0.00277 2.07252 A1 2.06023 -0.00168 0.02700 -0.01976 0.00033 2.06056 A2 2.06976 0.00417 -0.00105 0.04146 0.03356 2.10331 A3 2.12580 -0.00193 -0.00030 -0.00126 -0.00844 2.11737 A4 1.93487 -0.00075 0.00846 -0.00825 0.00016 1.93503 A5 1.93684 -0.00046 -0.00671 -0.00030 -0.00700 1.92984 A6 1.98191 -0.00036 0.00501 -0.00104 0.00392 1.98583 A7 1.87214 0.00039 -0.00416 0.00205 -0.00210 1.87004 A8 1.86965 0.00093 -0.00018 0.00687 0.00660 1.87625 A9 1.86316 0.00038 -0.00300 0.00139 -0.00160 1.86156 A10 2.06122 -0.00196 -0.02002 0.00960 -0.02088 2.04034 A11 2.13043 0.00911 0.03305 0.03762 0.06025 2.19068 A12 2.08358 -0.00677 0.03380 -0.05505 -0.03162 2.05197 A13 2.10545 -0.00055 0.07777 -0.05416 0.02278 2.12823 A14 2.14624 -0.00251 -0.07228 0.04016 -0.03307 2.11316 A15 2.02903 0.00311 0.00175 0.00860 0.00928 2.03831 A16 1.92136 0.00079 0.01260 -0.00389 0.00864 1.93000 A17 1.95018 -0.00149 0.00701 -0.02040 -0.01341 1.93676 A18 1.98019 0.00100 -0.00469 0.01449 0.00980 1.98999 A19 1.87055 0.00004 -0.00453 0.00161 -0.00302 1.86753 A20 1.87564 -0.00076 -0.01180 0.00567 -0.00616 1.86947 A21 1.86081 0.00038 0.00045 0.00300 0.00349 1.86430 D1 -1.42600 -0.00130 -0.03779 -0.04597 -0.08355 -1.50955 D2 0.65257 -0.00161 -0.04178 -0.04897 -0.09059 0.56198 D3 2.75139 -0.00170 -0.04704 -0.04811 -0.09503 2.65636 D4 1.46264 0.00185 0.05026 0.05255 0.10269 1.56532 D5 -2.74198 0.00154 0.04626 0.04955 0.09565 -2.64633 D6 -0.64316 0.00145 0.04101 0.05041 0.09121 -0.55195 D7 -2.77408 -0.00513 -0.22908 -0.11964 -0.34619 -3.12027 D8 0.23142 -0.00249 -0.03953 -0.19063 -0.23182 -0.00040 D9 0.62180 -0.00747 -0.32370 -0.21009 -0.53214 0.08967 D10 -2.65588 -0.00483 -0.13416 -0.28109 -0.41777 -3.07366 D11 0.35175 -0.00452 -0.20730 -0.10869 -0.31699 0.03476 D12 -2.71161 -0.00548 -0.27603 -0.02337 -0.30274 -3.01435 D13 -2.92762 -0.00147 -0.02883 -0.17558 -0.20107 -3.12869 D14 0.29220 -0.00242 -0.09757 -0.09025 -0.18682 0.10538 D15 2.00569 0.00052 0.02649 -0.03417 -0.00851 1.99718 D16 -2.20118 0.00014 0.03327 -0.04775 -0.01522 -2.21640 D17 -0.09685 0.00024 0.03570 -0.04850 -0.01362 -0.11047 D18 -1.06085 -0.00025 -0.04682 0.05040 0.00434 -1.05651 D19 1.01546 -0.00063 -0.04004 0.03682 -0.00237 1.01309 D20 3.11980 -0.00053 -0.03761 0.03607 -0.00077 3.11903 Item Value Threshold Converged? Maximum Force 0.010852 0.000450 NO RMS Force 0.003383 0.000300 NO Maximum Displacement 0.709913 0.001800 NO RMS Displacement 0.284461 0.001200 NO Predicted change in Energy=-1.042656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398382 0.451032 -0.299609 2 1 0 -1.672670 0.992529 -1.195850 3 6 0 -2.437661 -0.364270 0.366316 4 1 0 -3.023974 0.246527 1.070549 5 1 0 -3.141383 -0.771581 -0.372895 6 1 0 -2.038165 -1.219864 0.925031 7 7 0 -0.179220 0.582503 0.224392 8 1 0 0.026291 0.032915 1.057382 9 6 0 0.783392 1.342889 -0.257535 10 1 0 0.638225 1.966531 -1.134774 11 6 0 2.148729 1.295433 0.307711 12 1 0 2.861992 0.902051 -0.434779 13 1 0 2.495420 2.302428 0.584890 14 1 0 2.239107 0.670705 1.204577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082452 0.000000 3 C 1.479281 2.206009 0.000000 4 H 2.135815 2.742099 1.101264 0.000000 5 H 2.130306 2.438535 1.098890 1.770271 0.000000 6 H 2.168169 3.086488 1.097178 1.772935 1.761437 7 N 1.333498 2.101334 2.452973 2.986886 3.311299 8 H 2.011453 2.980669 2.589669 3.057764 3.567501 9 C 2.357396 2.652438 3.698481 4.178738 4.459613 10 H 2.672453 2.508515 4.140891 4.607990 4.728969 11 C 3.696464 4.117710 4.877809 5.332822 5.720232 12 H 4.286313 4.598976 5.507417 6.110673 6.232607 13 H 4.401329 4.718034 5.611982 5.909848 6.491566 14 H 3.942354 4.600828 4.862716 5.281847 5.789497 6 7 8 9 10 6 H 0.000000 7 N 2.682368 0.000000 8 H 2.418460 1.018899 0.000000 9 C 3.990908 1.317977 2.004555 0.000000 10 H 4.643164 2.105014 2.986450 1.086071 0.000000 11 C 4.923199 2.436095 2.580834 1.478479 2.193799 12 H 5.510277 3.128193 3.320112 2.132213 2.562860 13 H 5.751142 3.200281 3.386818 2.135752 2.553281 14 H 4.684811 2.610909 2.307595 2.169956 3.116817 11 12 13 14 11 C 0.000000 12 H 1.102173 0.000000 13 H 1.100482 1.770637 0.000000 14 H 1.096733 1.768896 1.764151 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 -1.179217 0.469236 -0.048168 2 1 0 -1.242128 1.549311 -0.082528 3 6 0 -2.441647 -0.300025 0.004574 4 1 0 -2.787047 -0.416333 1.043781 5 1 0 -3.236414 0.224124 -0.544219 6 1 0 -2.366783 -1.303594 -0.432512 7 7 0 0.005905 -0.138003 0.022294 8 1 0 0.002012 -1.156843 0.032489 9 6 0 1.175867 0.467886 0.056200 10 1 0 1.262330 1.550503 0.060081 11 6 0 2.436065 -0.300892 -0.026150 12 1 0 2.975978 -0.061290 -0.956671 13 1 0 3.106668 -0.048448 0.809090 14 1 0 2.297642 -1.388635 -0.004300 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0371094 2.1929548 2.0630917 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 114.8036351190 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 -0.000081 -0.000140 Ang= 0.05 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) = 0.235408767171E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.005634452 0.004047049 -0.004141992 2 1 -0.001350737 -0.000440189 -0.000850851 3 6 -0.003669522 -0.002556300 0.002732115 4 1 -0.000634119 -0.000345574 -0.000004593 5 1 -0.000527857 -0.000371903 -0.000357058 6 1 0.000196374 -0.000212742 -0.000198468 7 7 -0.012433093 -0.012764890 0.008064186 8 1 0.000887300 -0.001923946 0.003516393 9 6 0.015417807 0.011788976 -0.013277720 10 1 -0.000632953 0.000696592 0.000646573 11 6 0.008013162 0.001709600 0.003221319 12 1 0.000028755 0.000082845 0.000326222 13 1 0.000112167 0.000376173 0.000051332 14 1 0.000227169 -0.000085693 0.000272540 ------------------------------------------------------------------- Cartesian Forces: Max 0.015417807 RMS 0.005183058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028527974 RMS 0.004573277 Search for a local minimum. Step number 6 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 5 6 DE= -7.58D-03 DEPred=-1.04D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-01 DXNew= 2.4000D+00 2.9468D+00 Trust test= 7.27D-01 RLast= 9.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00492 0.00733 0.00755 Eigenvalues --- 0.01203 0.01534 0.06538 0.06578 0.06966 Eigenvalues --- 0.06972 0.13751 0.15514 0.15967 0.15992 Eigenvalues --- 0.15998 0.16000 0.16006 0.16034 0.16225 Eigenvalues --- 0.17760 0.21143 0.22059 0.28648 0.30547 Eigenvalues --- 0.34767 0.36952 0.37161 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.42451 0.47070 Eigenvalues --- 0.51478 RFO step: Lambda=-3.20203356D-03 EMin= 2.36817701D-03 Quartic linear search produced a step of -0.01043. Iteration 1 RMS(Cart)= 0.07026727 RMS(Int)= 0.00234047 Iteration 2 RMS(Cart)= 0.00415860 RMS(Int)= 0.00043054 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00043049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04554 0.00083 0.00006 -0.00102 -0.00095 2.04458 R2 2.79544 0.00616 0.00016 0.01782 0.01798 2.81342 R3 2.51995 0.01172 0.00019 0.02503 0.02522 2.54517 R4 2.08109 0.00014 0.00000 -0.00138 -0.00139 2.07970 R5 2.07660 0.00072 -0.00005 0.00098 0.00093 2.07753 R6 2.07337 0.00014 0.00000 -0.00149 -0.00148 2.07188 R7 1.92544 0.00409 0.00002 0.00633 0.00635 1.93179 R8 2.49062 0.02853 0.00061 0.06134 0.06195 2.55257 R9 2.05238 -0.00004 0.00029 -0.00886 -0.00858 2.04380 R10 2.79392 0.00915 -0.00001 0.01888 0.01887 2.81279 R11 2.08280 -0.00023 -0.00002 -0.00311 -0.00314 2.07967 R12 2.07961 0.00039 0.00001 -0.00208 -0.00208 2.07753 R13 2.07252 0.00029 -0.00003 -0.00116 -0.00119 2.07133 A1 2.06056 -0.00139 0.00000 -0.00457 -0.00457 2.05598 A2 2.10331 0.00138 -0.00035 0.01427 0.01392 2.11723 A3 2.11737 0.00004 0.00009 -0.00848 -0.00839 2.10898 A4 1.93503 0.00102 0.00000 0.00741 0.00741 1.94244 A5 1.92984 0.00004 0.00007 -0.00437 -0.00431 1.92553 A6 1.98583 -0.00046 -0.00004 -0.00420 -0.00426 1.98157 A7 1.87004 -0.00050 0.00002 -0.00177 -0.00174 1.86830 A8 1.87625 -0.00005 -0.00007 0.00453 0.00446 1.88070 A9 1.86156 -0.00011 0.00002 -0.00163 -0.00164 1.85992 A10 2.04034 -0.00096 0.00022 -0.00630 -0.00610 2.03424 A11 2.19068 0.00229 -0.00063 0.01368 0.01304 2.20373 A12 2.05197 -0.00131 0.00033 -0.00763 -0.00732 2.04465 A13 2.12823 -0.00190 -0.00024 0.00558 0.00352 2.13175 A14 2.11316 0.00304 0.00034 -0.00048 -0.00196 2.11120 A15 2.03831 -0.00102 -0.00010 0.00362 0.00170 2.04001 A16 1.93000 0.00032 -0.00009 0.00145 0.00136 1.93135 A17 1.93676 -0.00018 0.00014 -0.00827 -0.00814 1.92862 A18 1.98999 0.00027 -0.00010 -0.00077 -0.00087 1.98912 A19 1.86753 -0.00011 0.00003 0.00259 0.00262 1.87015 A20 1.86947 -0.00024 0.00006 0.00138 0.00144 1.87092 A21 1.86430 -0.00009 -0.00004 0.00421 0.00416 1.86846 D1 -1.50955 -0.00017 0.00087 -0.00197 -0.00106 -1.51061 D2 0.56198 -0.00012 0.00094 -0.00225 -0.00129 0.56069 D3 2.65636 -0.00054 0.00099 -0.01042 -0.00939 2.64698 D4 1.56532 0.00046 -0.00107 0.01947 0.01837 1.58369 D5 -2.64633 0.00051 -0.00100 0.01918 0.01814 -2.62819 D6 -0.55195 0.00008 -0.00095 0.01101 0.01004 -0.54191 D7 -3.12027 -0.00043 0.00361 -0.04624 -0.04258 3.12034 D8 -0.00040 0.00036 0.00242 -0.06058 -0.05812 -0.05852 D9 0.08967 -0.00097 0.00555 -0.06746 -0.06195 0.02771 D10 -3.07366 -0.00018 0.00436 -0.08179 -0.07749 3.13204 D11 0.03476 -0.00046 0.00331 -0.01952 -0.01618 0.01858 D12 -3.01435 -0.00200 0.00316 -0.13521 -0.13209 3.13674 D13 -3.12869 0.00034 0.00210 -0.03392 -0.03179 3.12270 D14 0.10538 -0.00121 0.00195 -0.14962 -0.14770 -0.04232 D15 1.99718 0.00073 0.00009 0.05137 0.05142 2.04860 D16 -2.21640 0.00067 0.00016 0.05026 0.05038 -2.16602 D17 -0.11047 0.00061 0.00014 0.04904 0.04915 -0.06132 D18 -1.05651 -0.00068 -0.00005 -0.05871 -0.05872 -1.11523 D19 1.01309 -0.00073 0.00002 -0.05982 -0.05976 0.95333 D20 3.11903 -0.00080 0.00001 -0.06104 -0.06099 3.05803 Item Value Threshold Converged? Maximum Force 0.028528 0.000450 NO RMS Force 0.004573 0.000300 NO Maximum Displacement 0.142894 0.001800 NO RMS Displacement 0.069777 0.001200 NO Predicted change in Energy=-1.752090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435154 0.482558 -0.289741 2 1 0 -1.745381 1.064634 -1.147388 3 6 0 -2.456581 -0.372188 0.375549 4 1 0 -3.021487 0.194736 1.130959 5 1 0 -3.184320 -0.741151 -0.361269 6 1 0 -2.034361 -1.256287 0.867664 7 7 0 -0.182509 0.567541 0.197751 8 1 0 0.026611 0.000030 1.021893 9 6 0 0.828991 1.297075 -0.321098 10 1 0 0.702049 1.912215 -1.201552 11 6 0 2.171844 1.309672 0.320867 12 1 0 2.931188 0.894838 -0.359162 13 1 0 2.476052 2.339378 0.557098 14 1 0 2.224754 0.736780 1.253836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081948 0.000000 3 C 1.488797 2.211243 0.000000 4 H 2.148879 2.752459 1.100529 0.000000 5 H 2.135923 2.439137 1.099381 1.768938 0.000000 6 H 2.173067 3.087170 1.096393 1.774601 1.760127 7 N 1.346844 2.121101 2.467003 3.011587 3.322055 8 H 2.022369 2.996517 2.592788 3.056257 3.573873 9 C 2.406402 2.713702 3.750565 4.260258 4.501405 10 H 2.728178 2.590607 4.205079 4.717527 4.780198 11 C 3.750652 4.190521 4.924831 5.373083 5.775784 12 H 4.386312 4.745570 5.583298 6.176159 6.330554 13 H 4.411627 4.727657 5.631733 5.928890 6.509445 14 H 3.980224 4.651380 4.890408 5.275599 5.835317 6 7 8 9 10 6 H 0.000000 7 N 2.684118 0.000000 8 H 2.418621 1.022257 0.000000 9 C 4.016416 1.350762 2.032182 0.000000 10 H 4.670011 2.132755 3.009382 1.081532 0.000000 11 C 4.957347 2.471618 2.609334 1.488466 2.200253 12 H 5.548795 3.179998 3.338347 2.140672 2.591088 13 H 5.776598 3.215041 3.418822 2.137858 2.534247 14 H 4.718210 2.634174 2.329899 2.177729 3.119169 11 12 13 14 11 C 0.000000 12 H 1.100513 0.000000 13 H 1.099383 1.770135 0.000000 14 H 1.096101 1.767993 1.765480 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 -1.202858 0.481863 -0.003681 2 1 0 -1.285840 1.559991 0.033247 3 6 0 -2.462322 -0.312019 0.000620 4 1 0 -2.808879 -0.506143 1.026963 5 1 0 -3.263524 0.240177 -0.511038 6 1 0 -2.372764 -1.277912 -0.510368 7 7 0 -0.002170 -0.128299 0.002622 8 1 0 -0.008864 -1.150383 -0.014950 9 6 0 1.203533 0.480518 -0.010751 10 1 0 1.304381 1.557338 -0.011404 11 6 0 2.462507 -0.313385 0.004539 12 1 0 3.042812 -0.138761 -0.914092 13 1 0 3.096845 -0.013067 0.850748 14 1 0 2.305861 -1.395006 0.088180 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5477684 2.1456631 2.0162363 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 114.1831486167 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000632 0.000482 0.000075 Ang= -0.09 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) = 0.228158206601E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0012 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 0.007756231 0.002500326 0.003958214 2 1 0.000860290 -0.000763236 -0.000023360 3 6 0.001122518 0.000966797 -0.000488812 4 1 0.000150273 0.000030693 -0.000216429 5 1 -0.000207154 -0.000058676 -0.000275188 6 1 0.000263912 -0.000092707 0.000077757 7 7 0.001740277 0.004680179 -0.010795818 8 1 0.000992943 0.000757740 0.000755481 9 6 -0.009474955 -0.006214926 0.007104759 10 1 -0.001980223 -0.001204012 0.000385281 11 6 -0.001211575 -0.000963768 -0.000547815 12 1 -0.000033716 -0.000090296 -0.000113031 13 1 0.000126231 0.000544931 0.000170008 14 1 -0.000105053 -0.000093044 0.000008953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795818 RMS 0.003151729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016518796 RMS 0.002781862 Search for a local minimum. Step number 7 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 6 7 DE= -7.25D-04 DEPred=-1.75D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 2.84D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00512 0.00730 0.00864 Eigenvalues --- 0.01208 0.01459 0.06558 0.06579 0.06978 Eigenvalues --- 0.07004 0.13724 0.15412 0.15962 0.15995 Eigenvalues --- 0.16000 0.16000 0.16015 0.16091 0.16214 Eigenvalues --- 0.17727 0.21121 0.22101 0.28543 0.30842 Eigenvalues --- 0.35010 0.36876 0.37172 0.37215 0.37230 Eigenvalues --- 0.37230 0.37231 0.37311 0.42452 0.47230 Eigenvalues --- 0.70847 RFO step: Lambda=-2.52160983D-04 EMin= 2.36766660D-03 Quartic linear search produced a step of -0.35501. Iteration 1 RMS(Cart)= 0.03014106 RMS(Int)= 0.00056685 Iteration 2 RMS(Cart)= 0.00082172 RMS(Int)= 0.00019215 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04458 -0.00064 0.00034 0.00010 0.00044 2.04502 R2 2.81342 -0.00180 -0.00638 0.00424 -0.00214 2.81128 R3 2.54517 -0.01051 -0.00895 -0.00845 -0.01740 2.52776 R4 2.07970 -0.00021 0.00049 0.00028 0.00077 2.08047 R5 2.07753 0.00034 -0.00033 0.00183 0.00150 2.07903 R6 2.07188 0.00021 0.00053 0.00098 0.00151 2.07339 R7 1.93179 0.00039 -0.00225 0.00479 0.00254 1.93432 R8 2.55257 -0.01652 -0.02199 0.00256 -0.01944 2.53313 R9 2.04380 -0.00077 0.00305 -0.00138 0.00166 2.04546 R10 2.81279 -0.00132 -0.00670 0.00548 -0.00122 2.81157 R11 2.07967 0.00008 0.00111 -0.00019 0.00093 2.08059 R12 2.07753 0.00058 0.00074 0.00146 0.00220 2.07973 R13 2.07133 0.00005 0.00042 0.00054 0.00096 2.07229 A1 2.05598 0.00045 0.00162 -0.00118 0.00039 2.05637 A2 2.11723 -0.00056 -0.00494 0.00255 -0.00245 2.11478 A3 2.10898 0.00013 0.00298 -0.00014 0.00278 2.11176 A4 1.94244 -0.00017 -0.00263 0.00294 0.00031 1.94274 A5 1.92553 -0.00001 0.00153 -0.00072 0.00082 1.92634 A6 1.98157 -0.00021 0.00151 -0.00196 -0.00045 1.98112 A7 1.86830 0.00008 0.00062 -0.00103 -0.00042 1.86789 A8 1.88070 0.00019 -0.00158 0.00139 -0.00019 1.88051 A9 1.85992 0.00016 0.00058 -0.00069 -0.00010 1.85982 A10 2.03424 0.00254 0.00216 0.00754 0.00900 2.04325 A11 2.20373 -0.00280 -0.00463 -0.00313 -0.00845 2.19527 A12 2.04465 0.00028 0.00260 -0.00239 -0.00049 2.04416 A13 2.13175 -0.00254 -0.00125 -0.01405 -0.01498 2.11677 A14 2.11120 0.00055 0.00070 0.00929 0.01031 2.12151 A15 2.04001 0.00199 -0.00060 0.00491 0.00462 2.04463 A16 1.93135 -0.00014 -0.00048 -0.00021 -0.00069 1.93066 A17 1.92862 0.00006 0.00289 -0.00167 0.00122 1.92984 A18 1.98912 -0.00017 0.00031 -0.00014 0.00017 1.98929 A19 1.87015 0.00010 -0.00093 0.00109 0.00016 1.87031 A20 1.87092 0.00010 -0.00051 0.00060 0.00009 1.87100 A21 1.86846 0.00007 -0.00148 0.00050 -0.00098 1.86748 D1 -1.51061 -0.00017 0.00038 -0.00521 -0.00486 -1.51547 D2 0.56069 -0.00019 0.00046 -0.00510 -0.00466 0.55603 D3 2.64698 -0.00014 0.00333 -0.00782 -0.00451 2.64246 D4 1.58369 0.00021 -0.00652 0.02397 0.01747 1.60116 D5 -2.62819 0.00019 -0.00644 0.02409 0.01767 -2.61052 D6 -0.54191 0.00024 -0.00356 0.02136 0.01782 -0.52409 D7 3.12034 0.00015 0.01512 -0.00465 0.01035 3.13069 D8 -0.05852 0.00080 0.02063 0.06211 0.08279 0.02427 D9 0.02771 -0.00028 0.02199 -0.03476 -0.01282 0.01490 D10 3.13204 0.00038 0.02751 0.03199 0.05962 -3.09153 D11 0.01858 -0.00029 0.00575 -0.04443 -0.03844 -0.01986 D12 3.13674 0.00003 0.04689 -0.03611 0.01073 -3.13572 D13 3.12270 0.00041 0.01129 0.02287 0.03421 -3.12627 D14 -0.04232 0.00073 0.05243 0.03119 0.08338 0.04106 D15 2.04860 -0.00017 -0.01825 -0.00095 -0.01931 2.02929 D16 -2.16602 -0.00009 -0.01789 -0.00078 -0.01878 -2.18479 D17 -0.06132 -0.00007 -0.01745 -0.00147 -0.01903 -0.08034 D18 -1.11523 0.00008 0.02085 0.00670 0.02765 -1.08758 D19 0.95333 0.00016 0.02122 0.00686 0.02819 0.98152 D20 3.05803 0.00018 0.02165 0.00618 0.02794 3.08597 Item Value Threshold Converged? Maximum Force 0.016519 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.067674 0.001800 NO RMS Displacement 0.030323 0.001200 NO Predicted change in Energy=-3.954346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419466 0.470933 -0.293080 2 1 0 -1.711600 1.031995 -1.171133 3 6 0 -2.455327 -0.361951 0.375085 4 1 0 -3.028444 0.225114 1.109222 5 1 0 -3.174981 -0.744022 -0.364175 6 1 0 -2.045302 -1.237509 0.893839 7 7 0 -0.175917 0.545476 0.194049 8 1 0 0.029450 -0.003914 1.032948 9 6 0 0.813820 1.304764 -0.296643 10 1 0 0.666238 1.923346 -1.172537 11 6 0 2.168972 1.309712 0.317482 12 1 0 2.917041 0.921207 -0.390801 13 1 0 2.471248 2.335091 0.579078 14 1 0 2.245968 0.709586 1.232072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082179 0.000000 3 C 1.487665 2.210657 0.000000 4 H 2.148414 2.754115 1.100938 0.000000 5 H 2.136118 2.438627 1.100175 1.769632 0.000000 6 H 2.172377 3.086440 1.097191 1.775450 1.761335 7 N 1.337635 2.111574 2.460063 3.012819 3.311918 8 H 2.020690 2.993716 2.595205 3.067407 3.573246 9 C 2.383874 2.686426 3.730480 4.231441 4.484709 10 H 2.689444 2.539414 4.166759 4.662733 4.745867 11 C 3.735402 4.165566 4.917512 5.368085 5.765441 12 H 4.360917 4.695265 5.576327 6.171175 6.315570 13 H 4.401523 4.717787 5.620213 5.914361 6.500043 14 H 3.977242 4.641303 4.897428 5.298040 5.835038 6 7 8 9 10 6 H 0.000000 7 N 2.676442 0.000000 8 H 2.417789 1.023600 0.000000 9 C 4.006867 1.340476 2.023781 0.000000 10 H 4.649017 2.115492 2.997331 1.082411 0.000000 11 C 4.957886 2.469372 2.610568 1.487821 2.203387 12 H 5.561943 3.170113 3.349790 2.139981 2.584862 13 H 5.767302 3.218455 3.411645 2.139049 2.548677 14 H 4.724466 2.640067 2.337025 2.177672 3.122644 11 12 13 14 11 C 0.000000 12 H 1.101003 0.000000 13 H 1.100547 1.771571 0.000000 14 H 1.096611 1.768853 1.766187 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 -1.192426 0.476798 -0.016499 2 1 0 -1.266338 1.556442 -0.012554 3 6 0 -2.457273 -0.305841 0.011565 4 1 0 -2.803272 -0.470200 1.043716 5 1 0 -3.256338 0.238773 -0.513103 6 1 0 -2.376128 -1.286353 -0.474067 7 7 0 -0.003267 -0.135709 -0.017024 8 1 0 -0.006515 -1.159286 -0.010938 9 6 0 1.191255 0.471801 0.013431 10 1 0 1.272815 1.551088 0.023425 11 6 0 2.460230 -0.304851 0.002300 12 1 0 3.038162 -0.090232 -0.909918 13 1 0 3.091547 -0.026445 0.859699 14 1 0 2.318219 -1.391262 0.048123 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8497021 2.1573144 2.0289279 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 114.3662038613 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000715 -0.000026 -0.000282 Ang= -0.09 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) = 0.224733922186E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0012 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 -0.001621058 -0.000180553 -0.000376793 2 1 -0.000228973 -0.000183480 -0.000051708 3 6 -0.000124827 -0.000315992 -0.000382577 4 1 0.000333709 -0.000024737 -0.000365159 5 1 -0.000022739 0.000032172 0.000043439 6 1 0.000036769 0.000174320 -0.000018117 7 7 0.002486891 0.003532955 0.001407439 8 1 0.000624128 -0.000784814 -0.000271535 9 6 -0.000109882 -0.002164514 0.000039967 10 1 -0.000341695 0.000065315 0.000100641 11 6 -0.000540566 -0.000298112 0.000003549 12 1 -0.000128453 0.000053285 0.000111984 13 1 -0.000144343 0.000029737 -0.000048799 14 1 -0.000218959 0.000064417 -0.000192332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532955 RMS 0.000852397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375526 RMS 0.000521748 Search for a local minimum. Step number 8 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 6 7 8 DE= -3.42D-04 DEPred=-3.95D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.0363D+00 4.8424D-01 Trust test= 8.66D-01 RLast= 1.61D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00476 0.00747 0.01118 Eigenvalues --- 0.01227 0.01727 0.06557 0.06587 0.06974 Eigenvalues --- 0.06998 0.13503 0.15170 0.15947 0.15991 Eigenvalues --- 0.16000 0.16013 0.16022 0.16165 0.16204 Eigenvalues --- 0.17615 0.21129 0.22064 0.28542 0.32383 Eigenvalues --- 0.35304 0.37111 0.37171 0.37219 0.37230 Eigenvalues --- 0.37230 0.37266 0.37319 0.43184 0.46964 Eigenvalues --- 0.64375 RFO step: Lambda=-1.43133191D-04 EMin= 2.35851558D-03 Quartic linear search produced a step of -0.15136. Iteration 1 RMS(Cart)= 0.02130402 RMS(Int)= 0.00028118 Iteration 2 RMS(Cart)= 0.00046504 RMS(Int)= 0.00009332 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04502 0.00001 -0.00007 -0.00122 -0.00129 2.04373 R2 2.81128 -0.00040 0.00032 0.00069 0.00102 2.81229 R3 2.52776 0.00196 0.00263 -0.00196 0.00068 2.52844 R4 2.08047 -0.00043 -0.00012 -0.00152 -0.00164 2.07883 R5 2.07903 -0.00003 -0.00023 -0.00036 -0.00058 2.07845 R6 2.07339 -0.00013 -0.00023 -0.00076 -0.00099 2.07240 R7 1.93432 0.00032 -0.00038 0.00103 0.00065 1.93497 R8 2.53313 -0.00238 0.00294 -0.00784 -0.00490 2.52824 R9 2.04546 0.00000 -0.00025 0.00021 -0.00004 2.04542 R10 2.81157 -0.00099 0.00018 0.00060 0.00078 2.81235 R11 2.08059 -0.00018 -0.00014 -0.00066 -0.00080 2.07980 R12 2.07973 -0.00002 -0.00033 0.00007 -0.00026 2.07947 R13 2.07229 -0.00021 -0.00015 -0.00098 -0.00113 2.07117 A1 2.05637 -0.00042 -0.00006 0.00009 -0.00013 2.05624 A2 2.11478 0.00014 0.00037 -0.00047 -0.00025 2.11453 A3 2.11176 0.00029 -0.00042 0.00120 0.00062 2.11238 A4 1.94274 -0.00037 -0.00005 -0.00119 -0.00123 1.94151 A5 1.92634 0.00014 -0.00012 0.00054 0.00042 1.92676 A6 1.98112 -0.00005 0.00007 -0.00067 -0.00060 1.98053 A7 1.86789 0.00008 0.00006 -0.00008 -0.00002 1.86787 A8 1.88051 0.00016 0.00003 0.00058 0.00060 1.88112 A9 1.85982 0.00007 0.00002 0.00093 0.00095 1.86077 A10 2.04325 0.00033 -0.00136 0.00366 0.00194 2.04518 A11 2.19527 -0.00004 0.00128 -0.00292 -0.00200 2.19327 A12 2.04416 -0.00026 0.00007 0.00062 0.00034 2.04450 A13 2.11677 -0.00001 0.00227 -0.00163 0.00066 2.11743 A14 2.12151 -0.00059 -0.00156 -0.00301 -0.00455 2.11696 A15 2.04463 0.00060 -0.00070 0.00479 0.00411 2.04874 A16 1.93066 0.00009 0.00010 0.00114 0.00125 1.93191 A17 1.92984 -0.00017 -0.00018 0.00002 -0.00017 1.92967 A18 1.98929 -0.00028 -0.00003 -0.00238 -0.00240 1.98689 A19 1.87031 0.00009 -0.00002 0.00080 0.00078 1.87109 A20 1.87100 0.00011 -0.00001 0.00004 0.00003 1.87103 A21 1.86748 0.00019 0.00015 0.00053 0.00068 1.86816 D1 -1.51547 -0.00012 0.00074 -0.00744 -0.00670 -1.52217 D2 0.55603 -0.00017 0.00071 -0.00794 -0.00724 0.54879 D3 2.64246 -0.00001 0.00068 -0.00681 -0.00613 2.63633 D4 1.60116 0.00012 -0.00264 0.02968 0.02703 1.62819 D5 -2.61052 0.00007 -0.00268 0.02917 0.02650 -2.58402 D6 -0.52409 0.00023 -0.00270 0.03030 0.02760 -0.49648 D7 3.13069 0.00043 -0.00157 0.03749 0.03595 -3.11655 D8 0.02427 -0.00051 -0.01253 -0.01014 -0.02269 0.00157 D9 0.01490 0.00018 0.00194 -0.00088 0.00108 0.01598 D10 -3.09153 -0.00076 -0.00902 -0.04851 -0.05756 3.13410 D11 -0.01986 0.00054 0.00582 0.02858 0.03434 0.01447 D12 -3.13572 0.00036 -0.00162 0.02138 0.01977 -3.11595 D13 -3.12627 -0.00041 -0.00518 -0.01913 -0.02431 3.13260 D14 0.04106 -0.00059 -0.01262 -0.02632 -0.03888 0.00218 D15 2.02929 0.00006 0.00292 0.00413 0.00708 2.03637 D16 -2.18479 0.00013 0.00284 0.00586 0.00873 -2.17607 D17 -0.08034 0.00005 0.00288 0.00490 0.00780 -0.07254 D18 -1.08758 -0.00010 -0.00419 -0.00269 -0.00690 -1.09448 D19 0.98152 -0.00003 -0.00427 -0.00096 -0.00525 0.97627 D20 3.08597 -0.00011 -0.00423 -0.00192 -0.00617 3.07980 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.054696 0.001800 NO RMS Displacement 0.021323 0.001200 NO Predicted change in Energy=-8.567733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425456 0.493666 -0.276478 2 1 0 -1.714099 1.044227 -1.161465 3 6 0 -2.452266 -0.366656 0.371791 4 1 0 -3.051400 0.204809 1.096100 5 1 0 -3.149473 -0.764224 -0.380237 6 1 0 -2.029360 -1.232191 0.895886 7 7 0 -0.183447 0.574420 0.214558 8 1 0 0.030036 0.010117 1.041872 9 6 0 0.811128 1.309061 -0.296382 10 1 0 0.662570 1.924002 -1.174644 11 6 0 2.169105 1.301809 0.312458 12 1 0 2.909520 0.895687 -0.393326 13 1 0 2.485720 2.325427 0.563182 14 1 0 2.239121 0.709675 1.232091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081496 0.000000 3 C 1.488202 2.210510 0.000000 4 H 2.147348 2.754922 1.100071 0.000000 5 H 2.136653 2.437439 1.099866 1.768676 0.000000 6 H 2.172031 3.084503 1.096666 1.774717 1.761289 7 N 1.337993 2.111174 2.461277 3.023059 3.308030 8 H 2.022455 2.994342 2.598613 3.088057 3.568092 9 C 2.380667 2.682402 3.728837 4.251765 4.471231 10 H 2.685595 2.534312 4.164226 4.680329 4.731735 11 C 3.731060 4.161499 4.913691 5.391769 5.747659 12 H 4.355145 4.689345 5.561264 6.182901 6.282266 13 H 4.399736 4.717454 5.627402 5.953212 6.495490 14 H 3.968825 4.633464 4.889552 5.316296 5.814545 6 7 8 9 10 6 H 0.000000 7 N 2.671225 0.000000 8 H 2.409513 1.023944 0.000000 9 C 3.993474 1.337885 2.021951 0.000000 10 H 4.636285 2.113528 2.995997 1.082389 0.000000 11 C 4.938486 2.464382 2.603099 1.488234 2.206409 12 H 5.530141 3.168466 3.336982 2.140917 2.591654 13 H 5.757889 3.211233 3.408840 2.139185 2.550501 14 H 4.701469 2.631065 2.324999 2.175927 3.122896 11 12 13 14 11 C 0.000000 12 H 1.100582 0.000000 13 H 1.100410 1.771629 0.000000 14 H 1.096016 1.768054 1.766042 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 -1.190760 0.476613 -0.002367 2 1 0 -1.264740 1.555380 -0.022912 3 6 0 -2.456348 -0.306349 -0.003230 4 1 0 -2.833724 -0.454992 1.019339 5 1 0 -3.238492 0.229992 -0.560272 6 1 0 -2.359079 -1.293431 -0.471080 7 7 0 -0.001065 -0.135446 0.012950 8 1 0 -0.001768 -1.159384 0.009409 9 6 0 1.189887 0.474090 0.006983 10 1 0 1.269450 1.553538 0.001868 11 6 0 2.457341 -0.305783 -0.007083 12 1 0 3.023584 -0.110915 -0.930487 13 1 0 3.100296 -0.013606 0.836804 14 1 0 2.311204 -1.389886 0.060857 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8182259 2.1612509 2.0320218 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 114.4052739832 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003145 0.000200 0.000010 Ang= 0.36 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) = 0.224567973866E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0012 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 -0.001430980 -0.001492858 -0.000328521 2 1 -0.000581781 0.000631336 0.000202916 3 6 0.000170872 0.000671773 -0.000186585 4 1 0.000025168 0.000110075 -0.000001025 5 1 -0.000042459 0.000011688 -0.000102679 6 1 0.000059932 -0.000019508 0.000116919 7 7 0.000964875 -0.001325682 -0.000499452 8 1 -0.000193353 0.000524149 0.000634662 9 6 0.001843496 0.000339241 0.000263816 10 1 -0.000024612 0.000202528 0.000100506 11 6 -0.000677660 0.000333549 -0.000217829 12 1 -0.000119393 0.000037458 -0.000084888 13 1 0.000005575 0.000066737 -0.000035092 14 1 0.000000321 -0.000090486 0.000137253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843496 RMS 0.000570753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785179 RMS 0.000403033 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -1.66D-05 DEPred=-8.57D-05 R= 1.94D-01 Trust test= 1.94D-01 RLast= 1.07D-01 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00237 0.00621 0.00757 0.01184 Eigenvalues --- 0.01351 0.02694 0.06569 0.06588 0.06969 Eigenvalues --- 0.07001 0.11876 0.15049 0.15952 0.15989 Eigenvalues --- 0.16002 0.16021 0.16053 0.16128 0.16256 Eigenvalues --- 0.17645 0.21188 0.21970 0.28751 0.33489 Eigenvalues --- 0.35639 0.36746 0.37136 0.37183 0.37229 Eigenvalues --- 0.37231 0.37245 0.37361 0.40043 0.46915 Eigenvalues --- 0.61453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.28385176D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55341 0.44659 Iteration 1 RMS(Cart)= 0.01678075 RMS(Int)= 0.00018830 Iteration 2 RMS(Cart)= 0.00032124 RMS(Int)= 0.00005730 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04373 0.00031 0.00058 0.00049 0.00107 2.04480 R2 2.81229 -0.00067 -0.00045 -0.00188 -0.00233 2.80996 R3 2.52844 0.00179 -0.00030 0.00296 0.00265 2.53109 R4 2.07883 0.00004 0.00073 -0.00050 0.00023 2.07906 R5 2.07845 0.00009 0.00026 0.00051 0.00077 2.07922 R6 2.07240 0.00009 0.00044 0.00022 0.00066 2.07306 R7 1.93497 0.00018 -0.00029 0.00134 0.00105 1.93603 R8 2.52824 0.00119 0.00219 -0.00507 -0.00289 2.52535 R9 2.04542 0.00004 0.00002 0.00002 0.00004 2.04545 R10 2.81235 -0.00081 -0.00035 -0.00175 -0.00210 2.81025 R11 2.07980 -0.00004 0.00036 -0.00009 0.00027 2.08007 R12 2.07947 0.00006 0.00012 0.00057 0.00069 2.08016 R13 2.07117 0.00016 0.00050 0.00018 0.00068 2.07185 A1 2.05624 -0.00041 0.00006 -0.00294 -0.00304 2.05320 A2 2.11453 0.00022 0.00011 0.00169 0.00164 2.11617 A3 2.11238 0.00019 -0.00028 0.00144 0.00100 2.11339 A4 1.94151 -0.00016 0.00055 -0.00199 -0.00144 1.94007 A5 1.92676 -0.00004 -0.00019 0.00068 0.00049 1.92725 A6 1.98053 0.00003 0.00027 -0.00019 0.00007 1.98060 A7 1.86787 0.00007 0.00001 0.00010 0.00010 1.86797 A8 1.88112 0.00004 -0.00027 0.00045 0.00018 1.88129 A9 1.86077 0.00008 -0.00042 0.00109 0.00067 1.86143 A10 2.04518 -0.00025 -0.00086 0.00227 0.00157 2.04675 A11 2.19327 0.00050 0.00089 0.00032 0.00137 2.19464 A12 2.04450 -0.00024 -0.00015 -0.00273 -0.00272 2.04179 A13 2.11743 -0.00012 -0.00029 -0.00384 -0.00420 2.11323 A14 2.11696 0.00032 0.00203 0.00121 0.00317 2.12013 A15 2.04874 -0.00020 -0.00184 0.00292 0.00101 2.04975 A16 1.93191 -0.00021 -0.00056 -0.00004 -0.00059 1.93132 A17 1.92967 -0.00002 0.00008 -0.00059 -0.00051 1.92916 A18 1.98689 0.00005 0.00107 -0.00069 0.00038 1.98727 A19 1.87109 0.00005 -0.00035 0.00044 0.00010 1.87119 A20 1.87103 0.00010 -0.00001 0.00052 0.00051 1.87154 A21 1.86816 0.00004 -0.00030 0.00046 0.00016 1.86831 D1 -1.52217 0.00028 0.00299 0.02525 0.02822 -1.49395 D2 0.54879 0.00023 0.00323 0.02455 0.02776 0.57655 D3 2.63633 0.00032 0.00274 0.02630 0.02901 2.66535 D4 1.62819 -0.00023 -0.01207 0.00048 -0.01157 1.61662 D5 -2.58402 -0.00027 -0.01183 -0.00023 -0.01204 -2.59606 D6 -0.49648 -0.00018 -0.01233 0.00152 -0.01078 -0.50727 D7 -3.11655 -0.00066 -0.01605 -0.01925 -0.03535 3.13128 D8 0.00157 0.00012 0.01013 -0.02638 -0.01626 -0.01468 D9 0.01598 -0.00014 -0.00048 0.00633 0.00586 0.02183 D10 3.13410 0.00064 0.02571 -0.00080 0.02495 -3.12413 D11 0.01447 -0.00035 -0.01533 0.01317 -0.00217 0.01230 D12 -3.11595 -0.00057 -0.00883 -0.01805 -0.02685 3.14039 D13 3.13260 0.00043 0.01086 0.00610 0.01693 -3.13366 D14 0.00218 0.00021 0.01737 -0.02511 -0.00775 -0.00557 D15 2.03637 0.00014 -0.00316 0.01615 0.01300 2.04937 D16 -2.17607 0.00006 -0.00390 0.01630 0.01242 -2.16365 D17 -0.07254 0.00013 -0.00349 0.01598 0.01251 -0.06003 D18 -1.09448 -0.00008 0.00308 -0.01385 -0.01078 -1.10526 D19 0.97627 -0.00015 0.00234 -0.01369 -0.01136 0.96491 D20 3.07980 -0.00009 0.00276 -0.01401 -0.01127 3.06853 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.038242 0.001800 NO RMS Displacement 0.016736 0.001200 NO Predicted change in Energy=-5.359479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421044 0.479241 -0.286574 2 1 0 -1.719519 1.051197 -1.155273 3 6 0 -2.453854 -0.362965 0.373020 4 1 0 -3.037180 0.220973 1.100463 5 1 0 -3.164365 -0.752487 -0.371326 6 1 0 -2.039077 -1.232914 0.897034 7 7 0 -0.175534 0.554249 0.200316 8 1 0 0.038389 -0.006297 1.030755 9 6 0 0.816814 1.293304 -0.304556 10 1 0 0.661999 1.916057 -1.176231 11 6 0 2.168246 1.306552 0.315915 12 1 0 2.921162 0.914831 -0.384988 13 1 0 2.465484 2.335055 0.571912 14 1 0 2.240179 0.713033 1.234937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082062 0.000000 3 C 1.486968 2.207891 0.000000 4 H 2.145336 2.741139 1.100193 0.000000 5 H 2.136236 2.440375 1.100275 1.769170 0.000000 6 H 2.171260 3.087271 1.097015 1.775212 1.762334 7 N 1.339397 2.113875 2.462083 3.018336 3.311713 8 H 2.025104 2.997874 2.602134 3.084742 3.574949 9 C 2.381393 2.686134 3.728218 4.239957 4.476551 10 H 2.682349 2.533781 4.159647 4.662678 4.733926 11 C 3.732351 4.164651 4.914709 5.374985 5.757490 12 H 4.365110 4.706151 5.576571 6.179793 6.309816 13 H 4.391599 4.705922 5.614157 5.918447 6.489824 14 H 3.971676 4.637528 4.892302 5.301955 5.825541 6 7 8 9 10 6 H 0.000000 7 N 2.674352 0.000000 8 H 2.416265 1.024502 0.000000 9 C 3.997713 1.336358 2.019397 0.000000 10 H 4.637915 2.109707 2.992511 1.082408 0.000000 11 C 4.948552 2.464271 2.602089 1.487121 2.206078 12 H 5.555211 3.172086 3.341136 2.139625 2.594676 13 H 5.755621 3.206919 3.403418 2.138119 2.546394 14 H 4.713059 2.632740 2.325297 2.175482 3.122764 11 12 13 14 11 C 0.000000 12 H 1.100724 0.000000 13 H 1.100773 1.772100 0.000000 14 H 1.096377 1.768790 1.766726 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 -1.191760 0.475907 -0.009692 2 1 0 -1.268464 1.555132 0.006014 3 6 0 -2.456545 -0.305848 0.006173 4 1 0 -2.814602 -0.461010 1.034834 5 1 0 -3.248922 0.234889 -0.532665 6 1 0 -2.367975 -1.290175 -0.469955 7 7 0 -0.000355 -0.136082 -0.006699 8 1 0 0.001136 -1.160564 -0.012960 9 6 0 1.189614 0.472024 -0.000994 10 1 0 1.265305 1.551690 0.013091 11 6 0 2.458163 -0.304050 0.003443 12 1 0 3.040749 -0.101031 -0.908132 13 1 0 3.084481 -0.015212 0.861348 14 1 0 2.313946 -1.389336 0.061736 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8785309 2.1603253 2.0316346 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 114.4063390064 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001216 -0.000004 -0.000169 Ang= -0.14 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) = 0.224319675857E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0012 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 -0.000193118 0.000411348 0.000674459 2 1 0.000175231 -0.000224036 -0.000182163 3 6 -0.000007565 -0.000322182 -0.000075659 4 1 -0.000045475 0.000008621 0.000032210 5 1 0.000102167 -0.000000037 0.000038828 6 1 -0.000067222 0.000047325 -0.000001104 7 7 -0.001518039 -0.001737816 0.000811900 8 1 -0.000513957 -0.000207963 -0.000082649 9 6 0.001570760 0.002124146 -0.000490479 10 1 0.000441092 0.000054843 -0.000484857 11 6 0.000059165 -0.000070892 -0.000186501 12 1 -0.000031987 0.000036890 0.000024797 13 1 0.000003068 -0.000085654 -0.000048058 14 1 0.000025881 -0.000034592 -0.000030723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124146 RMS 0.000595940 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 0.003114722 RMS 0.000458194 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -2.48D-05 DEPred=-5.36D-05 R= 4.63D-01 Trust test= 4.63D-01 RLast= 8.36D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00207 0.00237 0.00746 0.01125 0.01198 Eigenvalues --- 0.01355 0.02885 0.06576 0.06580 0.06970 Eigenvalues --- 0.07011 0.12451 0.15016 0.15946 0.15993 Eigenvalues --- 0.16012 0.16021 0.16088 0.16144 0.16242 Eigenvalues --- 0.17783 0.21131 0.21946 0.28649 0.33112 Eigenvalues --- 0.35504 0.36972 0.37130 0.37214 0.37230 Eigenvalues --- 0.37231 0.37304 0.37333 0.45585 0.48258 Eigenvalues --- 0.68131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.69950134D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45322 0.30514 0.24164 Iteration 1 RMS(Cart)= 0.00713604 RMS(Int)= 0.00003707 Iteration 2 RMS(Cart)= 0.00004640 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04480 -0.00002 -0.00027 0.00018 -0.00010 2.04470 R2 2.80996 0.00016 0.00103 -0.00096 0.00007 2.81003 R3 2.53109 -0.00014 -0.00161 0.00174 0.00013 2.53122 R4 2.07906 0.00005 0.00027 -0.00024 0.00003 2.07910 R5 2.07922 -0.00009 -0.00028 0.00002 -0.00026 2.07896 R6 2.07306 -0.00006 -0.00012 -0.00006 -0.00018 2.07288 R7 1.93603 -0.00006 -0.00073 0.00037 -0.00036 1.93567 R8 2.52535 0.00311 0.00276 0.00140 0.00416 2.52951 R9 2.04545 0.00036 -0.00001 0.00025 0.00024 2.04569 R10 2.81025 -0.00005 0.00096 -0.00193 -0.00097 2.80929 R11 2.08007 -0.00005 0.00005 -0.00024 -0.00019 2.07988 R12 2.08016 -0.00009 -0.00031 -0.00001 -0.00032 2.07984 R13 2.07185 -0.00001 -0.00010 -0.00002 -0.00012 2.07173 A1 2.05320 0.00008 0.00169 -0.00105 0.00068 2.05387 A2 2.11617 -0.00010 -0.00084 0.00053 -0.00027 2.11590 A3 2.11339 0.00002 -0.00070 0.00058 -0.00008 2.11331 A4 1.94007 0.00004 0.00108 -0.00095 0.00013 1.94021 A5 1.92725 -0.00005 -0.00037 0.00008 -0.00029 1.92696 A6 1.98060 0.00007 0.00010 0.00008 0.00018 1.98078 A7 1.86797 0.00002 -0.00005 0.00018 0.00013 1.86811 A8 1.88129 -0.00004 -0.00024 0.00014 -0.00011 1.88119 A9 1.86143 -0.00002 -0.00059 0.00055 -0.00005 1.86139 A10 2.04675 -0.00067 -0.00132 -0.00082 -0.00209 2.04466 A11 2.19464 0.00026 -0.00027 0.00062 0.00042 2.19506 A12 2.04179 0.00040 0.00140 0.00021 0.00168 2.04346 A13 2.11323 0.00047 0.00214 0.00010 0.00227 2.11550 A14 2.12013 -0.00009 -0.00063 -0.00023 -0.00083 2.11930 A15 2.04975 -0.00037 -0.00155 0.00014 -0.00137 2.04838 A16 1.93132 -0.00002 0.00002 -0.00043 -0.00041 1.93091 A17 1.92916 0.00002 0.00032 -0.00031 0.00002 1.92918 A18 1.98727 0.00003 0.00037 -0.00030 0.00007 1.98734 A19 1.87119 -0.00003 -0.00024 0.00017 -0.00007 1.87112 A20 1.87154 -0.00002 -0.00028 0.00035 0.00006 1.87160 A21 1.86831 0.00001 -0.00025 0.00059 0.00035 1.86866 D1 -1.49395 -0.00009 -0.01381 0.00957 -0.00424 -1.49819 D2 0.57655 -0.00008 -0.01343 0.00925 -0.00418 0.57237 D3 2.66535 -0.00011 -0.01438 0.01005 -0.00433 2.66102 D4 1.61662 0.00015 -0.00020 0.01187 0.01166 1.62828 D5 -2.59606 0.00015 0.00018 0.01154 0.01172 -2.58434 D6 -0.50727 0.00013 -0.00077 0.01235 0.01157 -0.49570 D7 3.13128 0.00018 0.01064 -0.00154 0.00911 3.14040 D8 -0.01468 0.00012 0.01437 -0.00122 0.01317 -0.00152 D9 0.02183 -0.00007 -0.00346 -0.00389 -0.00737 0.01447 D10 -3.12413 -0.00012 0.00026 -0.00357 -0.00331 -3.12745 D11 0.01230 -0.00008 -0.00711 -0.00190 -0.00900 0.00331 D12 3.14039 0.00020 0.00990 -0.00127 0.00862 -3.13417 D13 -3.13366 -0.00014 -0.00338 -0.00158 -0.00495 -3.13861 D14 -0.00557 0.00014 0.01363 -0.00096 0.01267 0.00710 D15 2.04937 -0.00012 -0.00882 0.00209 -0.00673 2.04264 D16 -2.16365 -0.00015 -0.00890 0.00184 -0.00707 -2.17072 D17 -0.06003 -0.00010 -0.00873 0.00217 -0.00656 -0.06659 D18 -1.10526 0.00015 0.00756 0.00270 0.01026 -1.09500 D19 0.96491 0.00012 0.00748 0.00244 0.00992 0.97484 D20 3.06853 0.00017 0.00765 0.00277 0.01043 3.07896 Item Value Threshold Converged? Maximum Force 0.003115 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.016801 0.001800 NO RMS Displacement 0.007140 0.001200 NO Predicted change in Energy=-1.964707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423463 0.483858 -0.282813 2 1 0 -1.719204 1.048321 -1.157264 3 6 0 -2.453956 -0.364245 0.372922 4 1 0 -3.046070 0.217200 1.095268 5 1 0 -3.156766 -0.760935 -0.374741 6 1 0 -2.036105 -1.229671 0.901763 7 7 0 -0.177789 0.559060 0.203820 8 1 0 0.033960 -0.000968 1.034929 9 6 0 0.815577 1.301334 -0.300155 10 1 0 0.664794 1.920512 -1.175234 11 6 0 2.169155 1.305036 0.314517 12 1 0 2.916513 0.911022 -0.390876 13 1 0 2.473459 2.330942 0.571890 14 1 0 2.241594 0.708363 1.231380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082010 0.000000 3 C 1.487005 2.208319 0.000000 4 H 2.145477 2.743217 1.100210 0.000000 5 H 2.135954 2.439741 1.100138 1.769160 0.000000 6 H 2.171343 3.086951 1.096921 1.775080 1.762117 7 N 1.339466 2.113737 2.462118 3.023010 3.309293 8 H 2.023754 2.996715 2.599990 3.088337 3.570078 9 C 2.383666 2.687706 3.730554 4.246749 4.476385 10 H 2.687230 2.538599 4.164553 4.671934 4.736588 11 C 3.733368 4.165498 4.915594 5.384379 5.754020 12 H 4.362286 4.700646 5.572399 6.184046 6.299240 13 H 4.396389 4.713121 5.619879 5.933551 6.492707 14 H 3.971879 4.637792 4.892405 5.312171 5.820718 6 7 8 9 10 6 H 0.000000 7 N 2.672082 0.000000 8 H 2.410936 1.024310 0.000000 9 C 3.997835 1.338558 2.022218 0.000000 10 H 4.640304 2.113122 2.995806 1.082534 0.000000 11 C 4.945079 2.465133 2.604553 1.486610 2.204829 12 H 5.548145 3.170528 3.342717 2.138810 2.589310 13 H 5.755254 3.210009 3.406371 2.137552 2.547972 14 H 4.707795 2.632791 2.327099 2.175027 3.122082 11 12 13 14 11 C 0.000000 12 H 1.100623 0.000000 13 H 1.100602 1.771832 0.000000 14 H 1.096315 1.768701 1.766763 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 -1.192361 0.476081 -0.007483 2 1 0 -1.268659 1.555396 -0.005340 3 6 0 -2.457161 -0.305801 0.003629 4 1 0 -2.824366 -0.452707 1.030294 5 1 0 -3.244513 0.230496 -0.546613 6 1 0 -2.364487 -1.293882 -0.463643 7 7 0 -0.000915 -0.135964 -0.002366 8 1 0 -0.001601 -1.160274 -0.003716 9 6 0 1.191275 0.472623 0.004007 10 1 0 1.269900 1.552288 0.008555 11 6 0 2.458432 -0.304749 -0.000092 12 1 0 3.035164 -0.101504 -0.915211 13 1 0 3.090542 -0.017132 0.853744 14 1 0 2.313320 -1.389857 0.058129 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8623483 2.1590564 2.0303597 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 114.3889434575 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000666 0.000026 0.000106 Ang= 0.08 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) = 0.224119995546E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0012 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 0.000369041 -0.000056694 0.000120405 2 1 0.000021592 0.000075443 0.000030285 3 6 -0.000034499 -0.000104302 -0.000010705 4 1 -0.000029463 0.000021866 0.000025672 5 1 0.000020951 -0.000020516 0.000004734 6 1 -0.000049624 0.000024032 0.000047319 7 7 -0.000291205 -0.000010472 -0.000053762 8 1 -0.000113249 -0.000024945 -0.000061453 9 6 -0.000162279 0.000046085 -0.000155543 10 1 0.000008547 0.000049478 -0.000077260 11 6 0.000106778 0.000009050 0.000083863 12 1 0.000056566 0.000004713 0.000003611 13 1 0.000047445 0.000005189 0.000014723 14 1 0.000049401 -0.000018927 0.000028111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369041 RMS 0.000094533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352847 RMS 0.000079336 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -2.00D-05 DEPred=-1.96D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 4.0363D+00 1.2033D-01 Trust test= 1.02D+00 RLast= 4.01D-02 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00237 0.00745 0.01138 0.01319 Eigenvalues --- 0.01361 0.02898 0.06576 0.06582 0.06972 Eigenvalues --- 0.07004 0.12252 0.15030 0.15814 0.15956 Eigenvalues --- 0.16009 0.16023 0.16061 0.16133 0.16318 Eigenvalues --- 0.17731 0.21062 0.21992 0.28942 0.34451 Eigenvalues --- 0.36775 0.36994 0.37177 0.37223 0.37227 Eigenvalues --- 0.37234 0.37370 0.38666 0.44860 0.47515 Eigenvalues --- 0.72728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.04121158D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85147 0.03705 0.05445 0.05703 Iteration 1 RMS(Cart)= 0.00514805 RMS(Int)= 0.00002257 Iteration 2 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04470 0.00001 -0.00003 0.00009 0.00006 2.04476 R2 2.81003 0.00014 0.00019 0.00001 0.00020 2.81023 R3 2.53122 -0.00035 -0.00035 -0.00035 -0.00070 2.53052 R4 2.07910 0.00004 0.00006 0.00002 0.00008 2.07918 R5 2.07896 -0.00001 -0.00001 0.00002 0.00001 2.07897 R6 2.07288 -0.00002 0.00001 -0.00004 -0.00003 2.07285 R7 1.93567 -0.00006 -0.00010 0.00006 -0.00005 1.93562 R8 2.52951 0.00017 -0.00002 0.00047 0.00045 2.52996 R9 2.04569 0.00009 -0.00004 0.00026 0.00022 2.04591 R10 2.80929 0.00029 0.00033 0.00031 0.00064 2.80993 R11 2.07988 0.00003 0.00004 0.00002 0.00007 2.07994 R12 2.07984 0.00002 -0.00001 0.00009 0.00008 2.07991 R13 2.07173 0.00004 0.00001 0.00011 0.00012 2.07185 A1 2.05387 0.00002 0.00025 -0.00036 -0.00011 2.05377 A2 2.11590 -0.00008 -0.00013 -0.00017 -0.00029 2.11561 A3 2.11331 0.00006 -0.00014 0.00051 0.00038 2.11369 A4 1.94021 -0.00001 0.00021 -0.00053 -0.00032 1.93989 A5 1.92696 0.00000 -0.00004 0.00007 0.00004 1.92700 A6 1.98078 0.00007 0.00000 0.00046 0.00046 1.98124 A7 1.86811 0.00000 -0.00003 0.00006 0.00003 1.86813 A8 1.88119 -0.00004 -0.00004 -0.00025 -0.00029 1.88090 A9 1.86139 -0.00002 -0.00012 0.00020 0.00007 1.86146 A10 2.04466 -0.00013 0.00002 -0.00090 -0.00086 2.04380 A11 2.19506 0.00004 -0.00010 0.00045 0.00036 2.19542 A12 2.04346 0.00009 0.00003 0.00045 0.00050 2.04396 A13 2.11550 0.00003 0.00009 -0.00002 0.00008 2.11557 A14 2.11930 -0.00002 0.00003 -0.00014 -0.00011 2.11919 A15 2.04838 -0.00001 -0.00014 0.00017 0.00003 2.04841 A16 1.93091 0.00004 0.00006 0.00006 0.00012 1.93103 A17 1.92918 0.00004 0.00006 0.00014 0.00021 1.92939 A18 1.98734 0.00005 0.00008 0.00021 0.00030 1.98763 A19 1.87112 -0.00005 -0.00004 -0.00031 -0.00035 1.87076 A20 1.87160 -0.00005 -0.00007 -0.00017 -0.00024 1.87137 A21 1.86866 -0.00004 -0.00011 0.00001 -0.00009 1.86857 D1 -1.49819 0.00004 -0.00213 0.01482 0.01268 -1.48551 D2 0.57237 0.00003 -0.00206 0.01460 0.01253 0.58491 D3 2.66102 0.00005 -0.00224 0.01521 0.01297 2.67399 D4 1.62828 0.00001 -0.00198 0.01360 0.01162 1.63990 D5 -2.58434 0.00001 -0.00191 0.01338 0.01147 -2.57287 D6 -0.49570 0.00003 -0.00209 0.01400 0.01190 -0.48379 D7 3.14040 0.00000 0.00054 -0.00077 -0.00024 3.14016 D8 -0.00152 -0.00001 0.00115 -0.00215 -0.00100 -0.00252 D9 0.01447 0.00002 0.00038 0.00048 0.00086 0.01533 D10 -3.12745 0.00001 0.00099 -0.00089 0.00010 -3.12735 D11 0.00331 0.00001 -0.00038 0.00035 -0.00003 0.00328 D12 -3.13417 0.00000 0.00058 -0.00113 -0.00054 -3.13472 D13 -3.13861 -0.00001 0.00024 -0.00103 -0.00079 -3.13940 D14 0.00710 -0.00001 0.00120 -0.00251 -0.00131 0.00579 D15 2.04264 0.00001 -0.00085 0.00380 0.00295 2.04558 D16 -2.17072 0.00000 -0.00083 0.00355 0.00272 -2.16800 D17 -0.06659 0.00001 -0.00086 0.00383 0.00296 -0.06363 D18 -1.09500 0.00001 0.00007 0.00238 0.00245 -1.09254 D19 0.97484 0.00000 0.00009 0.00213 0.00222 0.97706 D20 3.07896 0.00001 0.00006 0.00240 0.00246 3.08142 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.016683 0.001800 NO RMS Displacement 0.005148 0.001200 NO Predicted change in Energy=-1.688030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423753 0.484631 -0.281982 2 1 0 -1.720290 1.051307 -1.154771 3 6 0 -2.454194 -0.364076 0.373292 4 1 0 -3.053090 0.219588 1.088289 5 1 0 -3.150846 -0.768832 -0.375814 6 1 0 -2.035879 -1.224031 0.910591 7 7 0 -0.177897 0.558853 0.203310 8 1 0 0.033988 -0.003285 1.032929 9 6 0 0.815546 1.301677 -0.300339 10 1 0 0.664394 1.922393 -1.174409 11 6 0 2.169679 1.304278 0.313942 12 1 0 2.917249 0.913756 -0.393223 13 1 0 2.473406 2.329444 0.575087 14 1 0 2.243385 0.704125 1.228504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082042 0.000000 3 C 1.487110 2.208370 0.000000 4 H 2.145374 2.738508 1.100254 0.000000 5 H 2.136077 2.442575 1.100142 1.769217 0.000000 6 H 2.171741 3.089090 1.096905 1.774917 1.762157 7 N 1.339095 2.113261 2.462158 3.027379 3.307047 8 H 2.022884 2.995945 2.599296 3.095608 3.565640 9 C 2.383771 2.687602 3.730913 4.250359 4.474928 10 H 2.687739 2.538877 4.165202 4.673225 4.736719 11 C 3.733591 4.165689 4.916007 5.390128 5.751655 12 H 4.363579 4.701663 5.574298 6.190451 6.297077 13 H 4.396106 4.713081 5.619343 5.937763 6.491205 14 H 3.972109 4.638023 4.892820 5.320440 5.817317 6 7 8 9 10 6 H 0.000000 7 N 2.670398 0.000000 8 H 2.406146 1.024286 0.000000 9 C 3.997022 1.338798 2.022712 0.000000 10 H 4.640979 2.113481 2.996329 1.082650 0.000000 11 C 4.943183 2.465565 2.605348 1.486951 2.205251 12 H 5.550094 3.172023 3.344857 2.139220 2.589006 13 H 5.750948 3.209769 3.406171 2.138030 2.549304 14 H 4.704355 2.633388 2.328114 2.175581 3.122720 11 12 13 14 11 C 0.000000 12 H 1.100659 0.000000 13 H 1.100641 1.771664 0.000000 14 H 1.096377 1.768626 1.766784 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 -1.192344 0.475904 -0.007567 2 1 0 -1.268597 1.555251 -0.004457 3 6 0 -2.457343 -0.305855 0.003757 4 1 0 -2.830428 -0.442361 1.029784 5 1 0 -3.241419 0.225006 -0.556354 6 1 0 -2.362376 -1.298722 -0.452749 7 7 0 -0.001081 -0.135686 -0.002576 8 1 0 -0.002397 -1.159969 -0.004656 9 6 0 1.191398 0.472865 0.003711 10 1 0 1.270246 1.552630 0.008261 11 6 0 2.458663 -0.304985 0.000162 12 1 0 3.037109 -0.100070 -0.913545 13 1 0 3.089676 -0.019255 0.855494 14 1 0 2.313505 -1.390280 0.055884 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8591656 2.1586949 2.0300071 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 114.3845796271 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000744 0.000079 0.000015 Ang= 0.09 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) = 0.224095431861E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0012 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 -0.000014409 0.000003128 -0.000025229 2 1 -0.000032228 0.000050372 -0.000001750 3 6 -0.000011826 -0.000078837 -0.000040616 4 1 -0.000014529 0.000022818 0.000016045 5 1 0.000023946 -0.000020052 -0.000005850 6 1 -0.000038179 0.000038883 0.000036950 7 7 0.000217748 0.000046713 -0.000004696 8 1 0.000023049 0.000026813 -0.000018636 9 6 -0.000129607 -0.000068104 0.000049930 10 1 0.000017976 -0.000008782 0.000010985 11 6 -0.000045548 -0.000000735 0.000000443 12 1 0.000006915 0.000001627 0.000000900 13 1 -0.000002260 -0.000013483 0.000001684 14 1 -0.000001048 -0.000000361 -0.000020159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217748 RMS 0.000048098 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 0.000180273 RMS 0.000035579 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -2.46D-06 DEPred=-1.69D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 4.0363D+00 9.2176D-02 Trust test= 1.46D+00 RLast= 3.07D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00237 0.00752 0.01150 0.01346 Eigenvalues --- 0.01384 0.02900 0.06551 0.06577 0.06972 Eigenvalues --- 0.07026 0.12623 0.15026 0.15811 0.15951 Eigenvalues --- 0.16022 0.16042 0.16127 0.16216 0.16907 Eigenvalues --- 0.18063 0.21299 0.21971 0.29027 0.34507 Eigenvalues --- 0.36876 0.36967 0.37164 0.37212 0.37223 Eigenvalues --- 0.37244 0.37350 0.40837 0.46473 0.65935 Eigenvalues --- 0.85844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.34531762D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.71507 -1.51525 -0.12963 -0.05053 -0.01966 Iteration 1 RMS(Cart)= 0.03465101 RMS(Int)= 0.00102137 Iteration 2 RMS(Cart)= 0.00106604 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04476 0.00004 0.00013 0.00041 0.00054 2.04531 R2 2.81023 0.00005 0.00021 0.00063 0.00084 2.81108 R3 2.53052 0.00009 -0.00098 0.00010 -0.00087 2.52965 R4 2.07918 0.00003 0.00013 0.00013 0.00026 2.07944 R5 2.07897 0.00000 0.00000 0.00006 0.00007 2.07904 R6 2.07285 -0.00003 -0.00006 -0.00028 -0.00034 2.07251 R7 1.93562 -0.00003 -0.00006 0.00033 0.00027 1.93589 R8 2.52996 -0.00018 0.00131 -0.00009 0.00122 2.53118 R9 2.04591 -0.00002 0.00043 0.00036 0.00078 2.04670 R10 2.80993 -0.00005 0.00078 -0.00004 0.00074 2.81067 R11 2.07994 0.00000 0.00008 -0.00006 0.00002 2.07997 R12 2.07991 -0.00001 0.00011 0.00011 0.00021 2.08013 R13 2.07185 -0.00002 0.00020 0.00001 0.00022 2.07207 A1 2.05377 -0.00003 -0.00026 -0.00136 -0.00164 2.05213 A2 2.11561 -0.00001 -0.00044 -0.00023 -0.00068 2.11494 A3 2.11369 0.00005 0.00072 0.00160 0.00232 2.11600 A4 1.93989 -0.00002 -0.00065 -0.00152 -0.00217 1.93772 A5 1.92700 -0.00001 0.00005 0.00011 0.00015 1.92715 A6 1.98124 0.00005 0.00082 0.00147 0.00229 1.98353 A7 1.86813 0.00002 0.00008 0.00038 0.00046 1.86859 A8 1.88090 -0.00003 -0.00049 -0.00103 -0.00152 1.87938 A9 1.86146 -0.00001 0.00018 0.00060 0.00078 1.86224 A10 2.04380 0.00004 -0.00174 -0.00048 -0.00223 2.04157 A11 2.19542 -0.00003 0.00076 0.00008 0.00084 2.19626 A12 2.04396 -0.00002 0.00100 0.00040 0.00140 2.04536 A13 2.11557 0.00004 0.00030 -0.00033 -0.00003 2.11554 A14 2.11919 -0.00004 -0.00022 -0.00035 -0.00058 2.11861 A15 2.04841 0.00000 -0.00006 0.00069 0.00062 2.04903 A16 1.93103 0.00001 0.00010 0.00012 0.00022 1.93125 A17 1.92939 0.00001 0.00032 0.00025 0.00057 1.92996 A18 1.98763 -0.00001 0.00050 -0.00004 0.00046 1.98810 A19 1.87076 0.00000 -0.00059 -0.00036 -0.00095 1.86981 A20 1.87137 0.00000 -0.00036 -0.00029 -0.00065 1.87072 A21 1.86857 0.00000 -0.00007 0.00029 0.00022 1.86879 D1 -1.48551 0.00002 0.02275 0.05665 0.07940 -1.40610 D2 0.58491 0.00002 0.02247 0.05623 0.07870 0.66361 D3 2.67399 0.00004 0.02329 0.05807 0.08136 2.75535 D4 1.63990 0.00002 0.02197 0.05777 0.07974 1.71964 D5 -2.57287 0.00002 0.02169 0.05735 0.07904 -2.49383 D6 -0.48379 0.00004 0.02251 0.05918 0.08170 -0.40209 D7 3.14016 0.00000 -0.00036 0.00036 0.00000 3.14016 D8 -0.00252 0.00000 -0.00067 0.00104 0.00037 -0.00215 D9 0.01533 0.00001 0.00044 -0.00079 -0.00035 0.01499 D10 -3.12735 0.00001 0.00013 -0.00010 0.00003 -3.12732 D11 0.00328 0.00001 -0.00132 0.00016 -0.00116 0.00211 D12 -3.13472 0.00001 -0.00071 -0.00080 -0.00150 -3.13622 D13 -3.13940 0.00001 -0.00164 0.00084 -0.00079 -3.14019 D14 0.00579 0.00001 -0.00102 -0.00011 -0.00113 0.00466 D15 2.04558 0.00000 0.00476 0.01238 0.01714 2.06273 D16 -2.16800 0.00000 0.00430 0.01216 0.01646 -2.15154 D17 -0.06363 0.00001 0.00480 0.01270 0.01749 -0.04614 D18 -1.09254 0.00000 0.00536 0.01146 0.01682 -1.07573 D19 0.97706 0.00001 0.00489 0.01125 0.01614 0.99320 D20 3.08142 0.00001 0.00539 0.01178 0.01717 3.09860 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.108147 0.001800 NO RMS Displacement 0.034655 0.001200 NO Predicted change in Energy=-6.775147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425882 0.491166 -0.275253 2 1 0 -1.726680 1.068463 -1.139941 3 6 0 -2.455883 -0.362698 0.375008 4 1 0 -3.100608 0.232787 1.038780 5 1 0 -3.108544 -0.821150 -0.382784 6 1 0 -2.035879 -1.184270 0.967820 7 7 0 -0.177114 0.557896 0.202304 8 1 0 0.037228 -0.014669 1.024303 9 6 0 0.815274 1.304940 -0.298893 10 1 0 0.660304 1.935583 -1.165671 11 6 0 2.172694 1.298484 0.309012 12 1 0 2.919011 0.930728 -0.411575 13 1 0 2.473263 2.317972 0.595307 14 1 0 2.254515 0.674596 1.206988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082329 0.000000 3 C 1.487557 2.207947 0.000000 4 H 2.144330 2.707925 1.100394 0.000000 5 H 2.136606 2.460380 1.100178 1.769658 0.000000 6 H 2.173572 3.100494 1.096726 1.773904 1.762553 7 N 1.338632 2.112689 2.463760 3.058138 3.292018 8 H 2.021238 2.994745 2.599675 3.147612 3.539235 9 C 2.384442 2.687901 3.733045 4.274694 4.463590 10 H 2.689117 2.539734 4.167302 4.680125 4.734627 11 C 3.734016 4.166232 4.918090 5.429180 5.732618 12 H 4.369198 4.704459 5.584008 6.231089 6.277047 13 H 4.392997 4.712948 5.615247 5.967638 6.478218 14 H 3.971902 4.638224 4.894489 5.375950 5.790253 6 7 8 9 10 6 H 0.000000 7 N 2.660107 0.000000 8 H 2.380952 1.024429 0.000000 9 C 3.991215 1.339442 2.024245 0.000000 10 H 4.642700 2.114389 2.997948 1.083065 0.000000 11 C 4.930536 2.466060 2.606958 1.487340 2.206334 12 H 5.561195 3.178339 3.355621 2.139730 2.584600 13 H 5.721611 3.205747 3.399929 2.138868 2.556186 14 H 4.681888 2.633596 2.329125 2.176333 3.124277 11 12 13 14 11 C 0.000000 12 H 1.100672 0.000000 13 H 1.100755 1.771143 0.000000 14 H 1.096491 1.768305 1.767113 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 -1.192252 0.474769 -0.007252 2 1 0 -1.268786 1.554383 -0.003623 3 6 0 -2.458718 -0.305465 0.003891 4 1 0 -2.872574 -0.371802 1.021333 5 1 0 -3.218081 0.186437 -0.622042 6 1 0 -2.349113 -1.327542 -0.378411 7 7 0 -0.000837 -0.135517 -0.003121 8 1 0 -0.003501 -1.159939 -0.005662 9 6 0 1.192167 0.473422 0.003250 10 1 0 1.270923 1.553612 0.007535 11 6 0 2.459371 -0.305273 0.000583 12 1 0 3.046590 -0.088052 -0.904662 13 1 0 3.083327 -0.031846 0.865208 14 1 0 2.313663 -1.391348 0.039341 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8667172 2.1569594 2.0284814 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 114.3676882431 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004980 0.000531 0.000058 Ang= 0.57 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) = 0.223985099515E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0012 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 -0.000527842 0.000054648 -0.000257652 2 1 -0.000106399 -0.000014531 0.000024301 3 6 0.000236038 0.000103903 -0.000174423 4 1 0.000029786 0.000029607 0.000012032 5 1 0.000023131 -0.000022354 -0.000050344 6 1 0.000002931 0.000084678 0.000027438 7 7 0.000792597 0.000224142 0.000068213 8 1 0.000336927 0.000171776 -0.000049829 9 6 -0.000393828 -0.000460803 0.000353090 10 1 0.000061166 -0.000176418 0.000278699 11 6 -0.000213923 0.000044851 -0.000103610 12 1 -0.000066621 -0.000030672 -0.000024686 13 1 -0.000098600 -0.000051949 -0.000007391 14 1 -0.000075362 0.000043120 -0.000095838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792597 RMS 0.000218077 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 0.001085393 RMS 0.000208973 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -1.10D-05 DEPred=-6.78D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.0363D+00 6.0112D-01 Trust test= 1.63D+00 RLast= 2.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00237 0.00750 0.01156 0.01360 Eigenvalues --- 0.01409 0.02924 0.06545 0.06574 0.06983 Eigenvalues --- 0.07057 0.12703 0.15021 0.15858 0.15960 Eigenvalues --- 0.16023 0.16043 0.16157 0.16266 0.17383 Eigenvalues --- 0.18647 0.21913 0.22675 0.29974 0.34593 Eigenvalues --- 0.36961 0.37005 0.37176 0.37214 0.37227 Eigenvalues --- 0.37288 0.37337 0.41025 0.46454 0.66864 Eigenvalues --- 1.02095 Eigenvalue 1 is 6.54D-05 Eigenvector: D6 D3 D4 D1 D5 1 0.40888 0.40675 0.39804 0.39591 0.39515 D2 D17 D15 D20 D16 1 0.39303 0.08650 0.08445 0.08255 0.08195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.70595096D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89898 -3.32984 1.34764 0.09599 -0.01276 Iteration 1 RMS(Cart)= 0.08847089 RMS(Int)= 0.02874553 Iteration 2 RMS(Cart)= 0.03554652 RMS(Int)= 0.00110669 Iteration 3 RMS(Cart)= 0.00116642 RMS(Int)= 0.00000629 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000623 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04531 0.00000 0.00097 0.00073 0.00170 2.04700 R2 2.81108 -0.00040 0.00128 -0.00233 -0.00105 2.81003 R3 2.52965 0.00046 -0.00063 -0.00096 -0.00159 2.52805 R4 2.07944 0.00001 0.00038 0.00030 0.00068 2.08013 R5 2.07904 0.00003 0.00015 0.00039 0.00054 2.07958 R6 2.07251 -0.00005 -0.00057 -0.00062 -0.00120 2.07132 R7 1.93589 -0.00007 0.00062 0.00051 0.00113 1.93702 R8 2.53118 -0.00109 0.00128 0.00011 0.00139 2.53256 R9 2.04670 -0.00033 0.00116 0.00048 0.00163 2.04833 R10 2.81067 -0.00051 0.00053 -0.00071 -0.00018 2.81048 R11 2.07997 -0.00002 -0.00003 0.00003 0.00000 2.07996 R12 2.08013 -0.00008 0.00034 0.00030 0.00063 2.08076 R13 2.07207 -0.00011 0.00026 0.00016 0.00042 2.07248 A1 2.05213 -0.00005 -0.00305 -0.00350 -0.00654 2.04559 A2 2.11494 0.00016 -0.00083 0.00046 -0.00036 2.11458 A3 2.11600 -0.00011 0.00387 0.00305 0.00693 2.12293 A4 1.93772 -0.00005 -0.00368 -0.00470 -0.00838 1.92934 A5 1.92715 -0.00002 0.00027 0.00045 0.00070 1.92785 A6 1.98353 -0.00002 0.00367 0.00313 0.00679 1.99032 A7 1.86859 0.00006 0.00082 0.00166 0.00248 1.87107 A8 1.87938 0.00000 -0.00246 -0.00281 -0.00526 1.87412 A9 1.86224 0.00004 0.00139 0.00242 0.00377 1.86601 A10 2.04157 0.00047 -0.00282 -0.00054 -0.00336 2.03821 A11 2.19626 -0.00020 0.00105 0.00035 0.00140 2.19766 A12 2.04536 -0.00026 0.00177 0.00019 0.00196 2.04731 A13 2.11554 0.00002 -0.00042 -0.00069 -0.00110 2.11444 A14 2.11861 0.00000 -0.00084 0.00034 -0.00049 2.11812 A15 2.04903 -0.00002 0.00125 0.00035 0.00160 2.05063 A16 1.93125 -0.00006 0.00028 -0.00036 -0.00008 1.93117 A17 1.92996 -0.00006 0.00078 0.00057 0.00135 1.93131 A18 1.98810 -0.00008 0.00045 0.00018 0.00063 1.98873 A19 1.86981 0.00009 -0.00130 -0.00047 -0.00177 1.86805 A20 1.87072 0.00006 -0.00089 -0.00068 -0.00157 1.86915 A21 1.86879 0.00006 0.00053 0.00071 0.00124 1.87002 D1 -1.40610 -0.00001 0.13335 0.14578 0.27913 -1.12698 D2 0.66361 0.00002 0.13221 0.14516 0.27737 0.94098 D3 2.75535 0.00004 0.13668 0.15073 0.28742 3.04277 D4 1.71964 0.00001 0.13369 0.14708 0.28076 2.00041 D5 -2.49383 0.00003 0.13255 0.14647 0.27900 -2.21483 D6 -0.40209 0.00006 0.13701 0.15203 0.28905 -0.11304 D7 3.14016 0.00001 -0.00087 -0.00066 -0.00153 3.13863 D8 -0.00215 -0.00001 0.00083 -0.00223 -0.00139 -0.00354 D9 0.01499 0.00000 -0.00120 -0.00197 -0.00317 0.01181 D10 -3.12732 -0.00002 0.00050 -0.00354 -0.00304 -3.13036 D11 0.00211 0.00003 -0.00145 -0.00076 -0.00221 -0.00010 D12 -3.13622 0.00002 -0.00313 -0.00211 -0.00524 -3.14146 D13 -3.14019 0.00001 0.00025 -0.00233 -0.00208 3.14091 D14 0.00466 0.00001 -0.00143 -0.00369 -0.00511 -0.00046 D15 2.06273 -0.00001 0.02906 0.02968 0.05874 2.12147 D16 -2.15154 0.00003 0.02811 0.02924 0.05735 -2.09419 D17 -0.04614 0.00000 0.02969 0.03071 0.06040 0.01426 D18 -1.07573 -0.00002 0.02744 0.02838 0.05582 -1.01991 D19 0.99320 0.00002 0.02649 0.02794 0.05443 1.04762 D20 3.09860 0.00000 0.02807 0.02940 0.05748 -3.12711 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.363606 0.001800 NO RMS Displacement 0.121350 0.001200 NO Predicted change in Energy=-2.273044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433175 0.514656 -0.249787 2 1 0 -1.749532 1.129638 -1.083511 3 6 0 -2.460010 -0.357286 0.379901 4 1 0 -3.249925 0.251077 0.846368 5 1 0 -2.943000 -0.991995 -0.378313 6 1 0 -2.064195 -1.027481 1.151645 7 7 0 -0.174255 0.554291 0.201020 8 1 0 0.051372 -0.053519 0.994960 9 6 0 0.813609 1.314271 -0.291551 10 1 0 0.644281 1.979240 -1.130626 11 6 0 2.181782 1.277866 0.290403 12 1 0 2.920728 0.990305 -0.472972 13 1 0 2.472430 2.272787 0.661959 14 1 0 2.291589 0.575977 1.125909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083227 0.000000 3 C 1.487003 2.203927 0.000000 4 H 2.138132 2.597591 1.100755 0.000000 5 H 2.136841 2.534363 1.100465 1.771799 0.000000 6 H 2.177242 3.122194 1.096093 1.770271 1.764746 7 N 1.337788 2.112473 2.467315 3.157238 3.223752 8 H 2.018935 2.993854 2.603385 3.318647 3.425330 9 C 2.385197 2.689048 3.736512 4.351729 4.408911 10 H 2.690112 2.540548 4.168652 4.696795 4.718347 11 C 3.733927 4.167115 4.922191 5.555793 5.644719 12 H 4.385490 4.712059 5.612106 6.353272 6.190459 13 H 4.379047 4.709397 5.596946 6.071792 6.408420 14 H 3.971167 4.638830 4.899510 5.558064 5.667641 6 7 8 9 10 6 H 0.000000 7 N 2.641507 0.000000 8 H 2.334261 1.025028 0.000000 9 C 3.981000 1.340175 2.026565 0.000000 10 H 4.645962 2.115126 3.000295 1.083929 0.000000 11 C 4.907615 2.466265 2.609145 1.487244 2.207976 12 H 5.617855 3.197389 3.387860 2.139584 2.567628 13 H 5.631387 3.189143 3.374035 2.140005 2.577142 14 H 4.641615 2.633682 2.330662 2.176855 3.126455 11 12 13 14 11 C 0.000000 12 H 1.100670 0.000000 13 H 1.101089 1.770255 0.000000 14 H 1.096712 1.767457 1.768366 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 -1.191870 0.470612 -0.005157 2 1 0 -1.270537 1.550960 0.001132 3 6 0 -2.461465 -0.303489 0.003517 4 1 0 -3.012387 -0.131426 0.940822 5 1 0 -3.114246 0.019037 -0.821636 6 1 0 -2.325117 -1.385925 -0.102131 7 7 0 0.000187 -0.136576 -0.003913 8 1 0 -0.003589 -1.161591 -0.007500 9 6 0 1.193318 0.473741 0.000947 10 1 0 1.270006 1.554948 0.004264 11 6 0 2.460726 -0.304443 0.001711 12 1 0 3.075658 -0.045538 -0.873675 13 1 0 3.058947 -0.071584 0.896309 14 1 0 2.315701 -1.391375 -0.016300 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9405595 2.1537130 2.0260656 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 114.3480386729 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.017517 0.001841 0.000075 Ang= 2.02 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) = 0.223768116071E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0012 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 -0.000927916 0.000960373 -0.000841838 2 1 0.000046823 -0.000190295 -0.000013157 3 6 0.000136830 0.000002527 -0.000217608 4 1 -0.000031435 -0.000148274 0.000109369 5 1 -0.000109538 -0.000064981 -0.000064781 6 1 0.000183214 0.000158542 0.000091913 7 7 0.001462949 0.000039955 0.000432188 8 1 0.000718302 0.000472309 -0.000223967 9 6 -0.001080793 -0.000804179 0.000396718 10 1 0.000231585 -0.000476743 0.000699257 11 6 -0.000088620 0.000174773 -0.000091615 12 1 -0.000137341 -0.000100793 -0.000067430 13 1 -0.000242335 -0.000163827 -0.000018226 14 1 -0.000161725 0.000140614 -0.000190823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462949 RMS 0.000458457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055479 RMS 0.000418475 Search for a local minimum. Step number 14 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 13 14 DE= -2.17D-05 DEPred=-2.27D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 4.0363D+00 2.1167D+00 Trust test= 9.55D-01 RLast= 7.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00237 0.00752 0.01162 0.01366 Eigenvalues --- 0.01448 0.02934 0.06520 0.06562 0.07007 Eigenvalues --- 0.07084 0.12739 0.15044 0.15959 0.16022 Eigenvalues --- 0.16042 0.16095 0.16222 0.16452 0.17377 Eigenvalues --- 0.18594 0.21984 0.23213 0.30310 0.34645 Eigenvalues --- 0.36946 0.37006 0.37196 0.37215 0.37252 Eigenvalues --- 0.37290 0.37424 0.40938 0.46485 0.66459 Eigenvalues --- 0.93929 Eigenvalue 1 is 8.55D-05 Eigenvector: D6 D3 D4 D5 D1 1 0.41473 0.40302 0.40164 0.40063 0.38993 D2 D17 D15 D16 D20 1 0.38891 0.08604 0.08349 0.08223 0.08066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.10334788D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95711 -1.15796 0.23121 1.04841 -0.07877 Iteration 1 RMS(Cart)= 0.03231506 RMS(Int)= 0.00087152 Iteration 2 RMS(Cart)= 0.00090396 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04700 -0.00011 -0.00079 -0.00017 -0.00096 2.04604 R2 2.81003 -0.00013 -0.00116 0.00181 0.00065 2.81068 R3 2.52805 0.00095 0.00181 -0.00022 0.00159 2.52964 R4 2.08013 -0.00001 -0.00042 0.00000 -0.00042 2.07970 R5 2.07958 0.00013 -0.00013 0.00017 0.00004 2.07961 R6 2.07132 0.00003 0.00047 -0.00012 0.00035 2.07167 R7 1.93702 -0.00030 -0.00036 -0.00043 -0.00079 1.93624 R8 2.53256 -0.00206 -0.00163 -0.00051 -0.00215 2.53042 R9 2.04833 -0.00087 -0.00121 -0.00066 -0.00186 2.04646 R10 2.81048 -0.00072 -0.00158 0.00096 -0.00061 2.80987 R11 2.07996 -0.00002 -0.00011 -0.00003 -0.00013 2.07983 R12 2.08076 -0.00022 -0.00038 -0.00023 -0.00062 2.08014 R13 2.07248 -0.00025 -0.00040 -0.00017 -0.00057 2.07191 A1 2.04559 0.00029 0.00240 0.00095 0.00334 2.04893 A2 2.11458 0.00034 0.00109 -0.00012 0.00096 2.11554 A3 2.12293 -0.00063 -0.00346 -0.00077 -0.00423 2.11870 A4 1.92934 0.00028 0.00328 0.00046 0.00375 1.93309 A5 1.92785 0.00013 -0.00028 0.00120 0.00094 1.92879 A6 1.99032 -0.00039 -0.00347 -0.00085 -0.00431 1.98601 A7 1.87107 -0.00009 -0.00067 -0.00013 -0.00080 1.87027 A8 1.87412 -0.00006 0.00232 -0.00181 0.00050 1.87463 A9 1.86601 0.00014 -0.00117 0.00110 -0.00005 1.86596 A10 2.03821 0.00104 0.00349 0.00021 0.00371 2.04192 A11 2.19766 -0.00046 -0.00138 0.00004 -0.00134 2.19631 A12 2.04731 -0.00058 -0.00211 -0.00025 -0.00236 2.04495 A13 2.11444 0.00009 0.00019 0.00111 0.00130 2.11574 A14 2.11812 0.00004 0.00076 -0.00094 -0.00018 2.11794 A15 2.05063 -0.00013 -0.00095 -0.00017 -0.00112 2.04951 A16 1.93117 -0.00013 -0.00041 0.00004 -0.00037 1.93080 A17 1.93131 -0.00015 -0.00095 0.00008 -0.00086 1.93045 A18 1.98873 -0.00015 -0.00087 -0.00003 -0.00090 1.98784 A19 1.86805 0.00023 0.00155 0.00016 0.00171 1.86976 A20 1.86915 0.00013 0.00108 -0.00036 0.00072 1.86987 A21 1.87002 0.00011 -0.00020 0.00011 -0.00009 1.86993 D1 -1.12698 -0.00016 -0.11995 0.04100 -0.07895 -1.20592 D2 0.94098 -0.00002 -0.11888 0.04189 -0.07698 0.86399 D3 3.04277 -0.00001 -0.12294 0.04362 -0.07934 2.96343 D4 2.00041 -0.00001 -0.11815 0.04621 -0.07193 1.92847 D5 -2.21483 0.00013 -0.11708 0.04710 -0.06997 -2.28480 D6 -0.11304 0.00013 -0.12114 0.04882 -0.07233 -0.18536 D7 3.13863 0.00006 0.00101 0.00011 0.00113 3.13976 D8 -0.00354 0.00002 0.00162 0.00035 0.00197 -0.00157 D9 0.01181 -0.00009 -0.00087 -0.00531 -0.00617 0.00564 D10 -3.13036 -0.00013 -0.00026 -0.00507 -0.00532 -3.13569 D11 -0.00010 0.00005 0.00081 0.00164 0.00245 0.00235 D12 -3.14146 0.00005 0.00323 -0.00123 0.00200 -3.13946 D13 3.14091 0.00001 0.00142 0.00188 0.00330 -3.13898 D14 -0.00046 0.00001 0.00384 -0.00099 0.00285 0.00239 D15 2.12147 -0.00005 -0.02649 0.01020 -0.01629 2.10518 D16 -2.09419 0.00006 -0.02542 0.01049 -0.01494 -2.10912 D17 0.01426 -0.00001 -0.02699 0.01066 -0.01633 -0.00206 D18 -1.01991 -0.00005 -0.02416 0.00743 -0.01672 -1.03663 D19 1.04762 0.00006 -0.02309 0.00771 -0.01537 1.03225 D20 -3.12711 -0.00001 -0.02465 0.00789 -0.01676 3.13931 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.102395 0.001800 NO RMS Displacement 0.032310 0.001200 NO Predicted change in Energy=-3.926561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432665 0.512777 -0.255973 2 1 0 -1.743895 1.115750 -1.099676 3 6 0 -2.457939 -0.358789 0.377584 4 1 0 -3.214448 0.245666 0.900553 5 1 0 -2.985884 -0.950463 -0.385477 6 1 0 -2.046526 -1.069443 1.103902 7 7 0 -0.175893 0.557762 0.202755 8 1 0 0.047814 -0.038459 1.005442 9 6 0 0.813267 1.311782 -0.293270 10 1 0 0.648982 1.967766 -1.139118 11 6 0 2.178516 1.281553 0.295041 12 1 0 2.918294 0.969670 -0.457803 13 1 0 2.472709 2.283586 0.642976 14 1 0 2.279367 0.600671 1.148469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082717 0.000000 3 C 1.487350 2.205997 0.000000 4 H 2.140946 2.630682 1.100530 0.000000 5 H 2.137833 2.514329 1.100484 1.771112 0.000000 6 H 2.174742 3.118078 1.096279 1.770566 1.764880 7 N 1.338630 2.113364 2.465434 3.133231 3.242962 8 H 2.021595 2.995653 2.603001 3.276291 3.459730 9 C 2.384116 2.688456 3.733851 4.334086 4.422646 10 H 2.688902 2.540344 4.167278 4.695953 4.721894 11 C 3.732997 4.166298 4.918766 5.524832 5.667101 12 H 4.379536 4.708434 5.600586 6.322961 6.208982 13 H 4.381303 4.709610 5.600345 6.046752 6.427520 14 H 3.969807 4.637467 4.894579 5.510852 5.699287 6 7 8 9 10 6 H 0.000000 7 N 2.638016 0.000000 8 H 2.336425 1.024612 0.000000 9 C 3.975014 1.339039 2.023788 0.000000 10 H 4.639131 2.114038 2.997579 1.082942 0.000000 11 C 4.902287 2.464881 2.605186 1.486919 2.206168 12 H 5.589843 3.190612 3.375954 2.138984 2.571024 13 H 5.646126 3.191764 3.376890 2.138856 2.569354 14 H 4.637307 2.631448 2.325677 2.175716 3.124125 11 12 13 14 11 C 0.000000 12 H 1.100599 0.000000 13 H 1.100762 1.771056 0.000000 14 H 1.096408 1.767625 1.767797 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 -1.191832 0.473247 -0.003249 2 1 0 -1.269898 1.553144 -0.001584 3 6 0 -2.459590 -0.304554 0.001734 4 1 0 -2.979591 -0.196685 0.965649 5 1 0 -3.141951 0.065274 -0.778443 6 1 0 -2.321083 -1.377095 -0.177987 7 7 0 0.000079 -0.136077 -0.001324 8 1 0 -0.001411 -1.160687 -0.001423 9 6 0 1.192280 0.473575 0.000999 10 1 0 1.270440 1.553690 0.003671 11 6 0 2.459176 -0.304824 0.000300 12 1 0 3.064874 -0.058840 -0.885103 13 1 0 3.065080 -0.059515 0.885952 14 1 0 2.312792 -1.391416 -0.000167 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8972951 2.1566354 2.0283450 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 114.3728237631 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004564 -0.000470 -0.000078 Ang= -0.53 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) = 0.223680403838E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0012 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 -0.000345648 0.000053608 -0.000308198 2 1 -0.000021905 -0.000045716 0.000090776 3 6 0.000258713 0.000151234 -0.000124658 4 1 -0.000014024 0.000030225 0.000016459 5 1 0.000042841 0.000021600 -0.000034452 6 1 -0.000023521 -0.000030849 0.000091873 7 7 0.000144388 -0.000027642 0.000180669 8 1 0.000242411 0.000108352 -0.000122364 9 6 -0.000316615 -0.000171497 0.000125073 10 1 0.000087736 -0.000157239 0.000181638 11 6 0.000058375 0.000125568 -0.000028925 12 1 -0.000029254 -0.000048899 -0.000047765 13 1 -0.000063144 -0.000036625 0.000012565 14 1 -0.000020352 0.000027879 -0.000032690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345648 RMS 0.000132020 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 0.000433860 RMS 0.000114004 Search for a local minimum. Step number 15 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 13 14 15 DE= -8.77D-06 DEPred=-3.93D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0363D+00 5.6535D-01 Trust test= 2.23D+00 RLast= 1.88D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00237 0.00787 0.01167 0.01371 Eigenvalues --- 0.01454 0.02856 0.06464 0.06570 0.06988 Eigenvalues --- 0.07039 0.12779 0.14030 0.15253 0.15977 Eigenvalues --- 0.16029 0.16121 0.16176 0.16321 0.16912 Eigenvalues --- 0.18117 0.20248 0.22042 0.30745 0.34410 Eigenvalues --- 0.36490 0.36998 0.37074 0.37213 0.37251 Eigenvalues --- 0.37280 0.37305 0.41029 0.46342 0.57309 Eigenvalues --- 0.72230 Eigenvalue 1 is 6.35D-05 Eigenvector: D6 D5 D4 D3 D2 1 0.42023 0.40532 0.40477 0.40062 0.38571 D1 D17 D16 D15 D20 1 0.38517 0.08212 0.07929 0.07875 0.07815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.53901166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60439 0.40669 -2.25915 1.93890 -0.69083 Iteration 1 RMS(Cart)= 0.07329971 RMS(Int)= 0.00462192 Iteration 2 RMS(Cart)= 0.00485344 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04604 -0.00009 0.00050 -0.00025 0.00025 2.04628 R2 2.81068 -0.00030 -0.00158 0.00092 -0.00066 2.81002 R3 2.52964 0.00018 -0.00004 0.00043 0.00039 2.53003 R4 2.07970 0.00003 0.00016 0.00022 0.00038 2.08008 R5 2.07961 -0.00001 0.00049 0.00003 0.00052 2.08013 R6 2.07167 0.00007 -0.00060 0.00048 -0.00011 2.07155 R7 1.93624 -0.00011 0.00030 -0.00039 -0.00009 1.93615 R8 2.53042 -0.00043 -0.00110 0.00030 -0.00080 2.52962 R9 2.04646 -0.00025 -0.00030 -0.00048 -0.00078 2.04568 R10 2.80987 -0.00009 -0.00103 0.00083 -0.00020 2.80967 R11 2.07983 0.00003 -0.00007 0.00015 0.00009 2.07992 R12 2.08014 -0.00005 0.00005 -0.00013 -0.00008 2.08006 R13 2.07191 -0.00004 -0.00011 -0.00001 -0.00013 2.07178 A1 2.04893 0.00000 -0.00263 0.00070 -0.00195 2.04698 A2 2.11554 0.00009 0.00086 -0.00024 0.00061 2.11615 A3 2.11870 -0.00009 0.00182 -0.00045 0.00136 2.12006 A4 1.93309 -0.00003 -0.00372 0.00043 -0.00329 1.92979 A5 1.92879 -0.00009 0.00111 -0.00006 0.00105 1.92984 A6 1.98601 0.00009 0.00172 0.00059 0.00230 1.98831 A7 1.87027 0.00004 0.00147 -0.00042 0.00105 1.87132 A8 1.87463 -0.00003 -0.00332 -0.00116 -0.00448 1.87014 A9 1.86596 0.00002 0.00286 0.00053 0.00339 1.86935 A10 2.04192 0.00035 0.00104 0.00133 0.00237 2.04429 A11 2.19631 -0.00019 -0.00019 -0.00084 -0.00103 2.19529 A12 2.04495 -0.00016 -0.00085 -0.00049 -0.00134 2.04361 A13 2.11574 -0.00003 -0.00024 0.00009 -0.00015 2.11558 A14 2.11794 0.00016 0.00005 0.00106 0.00111 2.11905 A15 2.04951 -0.00013 0.00020 -0.00115 -0.00096 2.04856 A16 1.93080 -0.00007 -0.00050 -0.00042 -0.00092 1.92988 A17 1.93045 -0.00003 0.00028 0.00006 0.00033 1.93078 A18 1.98784 -0.00001 -0.00027 0.00015 -0.00012 1.98771 A19 1.86976 0.00008 0.00020 0.00053 0.00073 1.87049 A20 1.86987 0.00003 -0.00051 -0.00016 -0.00067 1.86920 A21 1.86993 0.00001 0.00085 -0.00013 0.00072 1.87065 D1 -1.20592 0.00003 0.14417 0.02139 0.16557 -1.04035 D2 0.86399 0.00001 0.14435 0.02110 0.16545 1.02945 D3 2.96343 0.00003 0.15006 0.02215 0.17222 3.13565 D4 1.92847 0.00002 0.14890 0.02325 0.17216 2.10063 D5 -2.28480 -0.00001 0.14909 0.02296 0.17204 -2.11275 D6 -0.18536 0.00002 0.15480 0.02402 0.17881 -0.00656 D7 3.13976 0.00002 -0.00102 0.00384 0.00283 -3.14059 D8 -0.00157 0.00000 -0.00137 0.00307 0.00171 0.00014 D9 0.00564 0.00004 -0.00591 0.00191 -0.00401 0.00163 D10 -3.13569 0.00001 -0.00626 0.00113 -0.00513 -3.14082 D11 0.00235 0.00000 0.00068 -0.00461 -0.00393 -0.00158 D12 -3.13946 0.00001 -0.00260 -0.00099 -0.00359 3.14013 D13 -3.13898 -0.00003 0.00033 -0.00538 -0.00505 3.13916 D14 0.00239 -0.00001 -0.00294 -0.00177 -0.00471 -0.00232 D15 2.10518 -0.00002 0.03019 0.00099 0.03118 2.13636 D16 -2.10912 0.00001 0.03029 0.00142 0.03171 -2.07741 D17 -0.00206 -0.00001 0.03141 0.00140 0.03281 0.03075 D18 -1.03663 -0.00001 0.02703 0.00447 0.03151 -1.00512 D19 1.03225 0.00002 0.02714 0.00490 0.03204 1.06429 D20 3.13931 0.00001 0.02826 0.00488 0.03314 -3.11073 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.232675 0.001800 NO RMS Displacement 0.073298 0.001200 NO Predicted change in Energy=-1.392166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437993 0.529793 -0.239476 2 1 0 -1.756707 1.154282 -1.064699 3 6 0 -2.459874 -0.355314 0.379808 4 1 0 -3.296582 0.239183 0.777427 5 1 0 -2.877660 -1.046241 -0.368351 6 1 0 -2.076900 -0.966824 1.205085 7 7 0 -0.174928 0.555919 0.203765 8 1 0 0.058037 -0.061512 0.987499 9 6 0 0.811144 1.316708 -0.286903 10 1 0 0.639647 1.991442 -1.115873 11 6 0 2.183463 1.269243 0.283281 12 1 0 2.916084 1.002543 -0.493606 13 1 0 2.473342 2.254734 0.678710 14 1 0 2.300626 0.545873 1.098739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082847 0.000000 3 C 1.487000 2.204523 0.000000 4 H 2.138433 2.569445 1.100731 0.000000 5 H 2.138489 2.565879 1.100758 1.772179 0.000000 6 H 2.175964 3.123064 1.096219 1.767758 1.767266 7 N 1.338835 2.114016 2.466235 3.189692 3.193587 8 H 2.023169 2.997160 2.606815 3.374613 3.380287 9 C 2.383297 2.687975 3.733594 4.378045 4.381489 10 H 2.687206 2.538891 4.165496 4.706261 4.707202 11 C 3.732962 4.165958 4.920273 5.597865 5.603665 12 H 4.387034 4.710005 5.613159 6.387133 6.146599 13 H 4.372302 4.705718 5.589125 6.112627 6.373853 14 H 3.970938 4.638166 4.898098 5.614806 5.612649 6 7 8 9 10 6 H 0.000000 7 N 2.634176 0.000000 8 H 2.329139 1.024565 0.000000 9 C 3.972574 1.338616 2.022563 0.000000 10 H 4.638729 2.113221 2.996175 1.082529 0.000000 11 C 4.899021 2.465190 2.604663 1.486815 2.205124 12 H 5.629729 3.200024 3.390327 2.138270 2.558770 13 H 5.600018 3.181961 3.360661 2.138972 2.579204 14 H 4.632742 2.632385 2.326048 2.175488 3.122984 11 12 13 14 11 C 0.000000 12 H 1.100644 0.000000 13 H 1.100721 1.771533 0.000000 14 H 1.096341 1.767172 1.768180 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 -1.191559 0.472117 -0.000070 2 1 0 -1.269943 1.552124 0.000700 3 6 0 -2.460323 -0.303387 0.000458 4 1 0 -3.061475 -0.060798 0.890050 5 1 0 -3.068012 -0.051423 -0.882092 6 1 0 -2.317011 -1.390177 -0.006328 7 7 0 0.000339 -0.137682 -0.000744 8 1 0 0.000945 -1.162245 -0.002369 9 6 0 1.191738 0.472616 -0.000413 10 1 0 1.268947 1.552388 -0.000998 11 6 0 2.459950 -0.303435 0.000620 12 1 0 3.078550 -0.034720 -0.869174 13 1 0 3.051114 -0.079023 0.901592 14 1 0 2.315672 -1.389817 -0.029754 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9461019 2.1557926 2.0279649 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 114.3732206884 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010868 0.001125 -0.000029 Ang= 1.25 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) = 0.223581428378E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0012 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 -0.000002942 0.000035583 -0.000037112 2 1 0.000104994 -0.000030067 0.000096446 3 6 0.000070035 0.000011554 -0.000060491 4 1 0.000011253 -0.000052441 -0.000018172 5 1 -0.000013173 0.000049230 0.000038805 6 1 0.000055900 0.000015809 0.000035109 7 7 -0.000240766 -0.000245261 0.000107813 8 1 -0.000116893 0.000094868 -0.000037393 9 6 0.000049737 0.000030283 -0.000148882 10 1 0.000019691 0.000090830 0.000010476 11 6 0.000090530 0.000022642 0.000009385 12 1 0.000000586 -0.000010693 -0.000002482 13 1 -0.000027040 -0.000022236 -0.000003006 14 1 -0.000001911 0.000009898 0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245261 RMS 0.000076056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231922 RMS 0.000067210 Search for a local minimum. Step number 16 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 14 15 16 DE= -9.90D-06 DEPred=-1.39D-05 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 4.0363D+00 1.2799D+00 Trust test= 7.11D-01 RLast= 4.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00236 0.00823 0.01166 0.01374 Eigenvalues --- 0.01430 0.02885 0.06407 0.06573 0.06955 Eigenvalues --- 0.07044 0.12501 0.13108 0.15213 0.15975 Eigenvalues --- 0.16035 0.16110 0.16177 0.16317 0.17185 Eigenvalues --- 0.18204 0.19781 0.22175 0.30796 0.34331 Eigenvalues --- 0.36371 0.36998 0.37055 0.37213 0.37253 Eigenvalues --- 0.37302 0.37338 0.41051 0.46228 0.62462 Eigenvalues --- 0.72887 Eigenvalue 1 is 9.37D-05 Eigenvector: D6 D5 D4 D3 D2 1 0.42026 0.40536 0.40522 0.40076 0.38586 D1 D17 D16 D15 D20 1 0.38572 0.08303 0.08041 0.08005 0.07395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.70810059D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73498 0.57610 0.00405 -0.38951 0.07439 Iteration 1 RMS(Cart)= 0.00927787 RMS(Int)= 0.00007404 Iteration 2 RMS(Cart)= 0.00007778 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 -0.00012 0.00013 -0.00038 -0.00025 2.04603 R2 2.81002 -0.00010 -0.00001 -0.00042 -0.00043 2.80959 R3 2.53003 -0.00023 -0.00005 -0.00030 -0.00034 2.52969 R4 2.08008 -0.00004 -0.00004 -0.00004 -0.00008 2.08000 R5 2.08013 -0.00005 0.00004 -0.00014 -0.00010 2.08003 R6 2.07155 0.00004 -0.00021 0.00019 -0.00003 2.07153 R7 1.93615 -0.00011 0.00012 -0.00034 -0.00022 1.93592 R8 2.52962 0.00021 -0.00011 0.00041 0.00030 2.52992 R9 2.04568 0.00005 0.00008 -0.00017 -0.00009 2.04559 R10 2.80967 0.00006 -0.00025 0.00041 0.00016 2.80983 R11 2.07992 0.00000 -0.00007 0.00005 -0.00002 2.07990 R12 2.08006 -0.00003 0.00001 -0.00012 -0.00011 2.07995 R13 2.07178 0.00000 -0.00003 -0.00003 -0.00006 2.07173 A1 2.04698 0.00017 -0.00039 0.00073 0.00034 2.04732 A2 2.11615 0.00001 0.00007 0.00000 0.00006 2.11621 A3 2.12006 -0.00017 0.00033 -0.00073 -0.00040 2.11966 A4 1.92979 0.00005 -0.00044 0.00013 -0.00031 1.92949 A5 1.92984 0.00003 0.00022 -0.00006 0.00016 1.93000 A6 1.98831 -0.00009 0.00002 0.00000 0.00001 1.98832 A7 1.87132 -0.00004 0.00022 -0.00020 0.00002 1.87135 A8 1.87014 0.00001 -0.00020 -0.00026 -0.00046 1.86968 A9 1.86935 0.00004 0.00022 0.00037 0.00058 1.86993 A10 2.04429 -0.00008 -0.00037 0.00021 -0.00016 2.04413 A11 2.19529 0.00001 0.00023 -0.00024 -0.00001 2.19528 A12 2.04361 0.00007 0.00013 0.00003 0.00016 2.04377 A13 2.11558 0.00005 0.00010 0.00034 0.00044 2.11602 A14 2.11905 -0.00001 -0.00046 0.00021 -0.00025 2.11880 A15 2.04856 -0.00004 0.00036 -0.00055 -0.00019 2.04836 A16 1.92988 0.00001 0.00009 -0.00009 0.00000 1.92988 A17 1.93078 -0.00003 0.00003 -0.00015 -0.00012 1.93066 A18 1.98771 0.00000 -0.00008 0.00004 -0.00005 1.98767 A19 1.87049 0.00002 -0.00015 0.00032 0.00018 1.87066 A20 1.86920 0.00000 -0.00005 0.00000 -0.00005 1.86915 A21 1.87065 0.00000 0.00015 -0.00009 0.00006 1.87071 D1 -1.04035 -0.00001 0.01362 0.00661 0.02023 -1.02013 D2 1.02945 0.00000 0.01376 0.00641 0.02016 1.04961 D3 3.13565 0.00001 0.01420 0.00684 0.02105 -3.12649 D4 2.10063 0.00000 0.01454 0.00676 0.02130 2.12193 D5 -2.11275 0.00000 0.01468 0.00656 0.02124 -2.09152 D6 -0.00656 0.00001 0.01512 0.00699 0.02212 0.01556 D7 -3.14059 -0.00003 -0.00088 -0.00057 -0.00144 3.14115 D8 0.00014 0.00000 -0.00031 -0.00044 -0.00074 -0.00060 D9 0.00163 -0.00003 -0.00183 -0.00072 -0.00256 -0.00093 D10 -3.14082 -0.00001 -0.00126 -0.00059 -0.00185 3.14051 D11 -0.00158 0.00002 0.00119 0.00182 0.00301 0.00143 D12 3.14013 0.00000 0.00003 0.00071 0.00075 3.14088 D13 3.13916 0.00005 0.00177 0.00195 0.00372 -3.14031 D14 -0.00232 0.00002 0.00061 0.00084 0.00145 -0.00087 D15 2.13636 0.00001 0.00391 0.00010 0.00401 2.14037 D16 -2.07741 0.00002 0.00380 0.00035 0.00415 -2.07326 D17 0.03075 0.00000 0.00396 0.00015 0.00410 0.03485 D18 -1.00512 -0.00002 0.00279 -0.00096 0.00183 -1.00329 D19 1.06429 -0.00001 0.00268 -0.00071 0.00197 1.06626 D20 -3.11073 -0.00003 0.00284 -0.00092 0.00192 -3.10881 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.029957 0.001800 NO RMS Displacement 0.009278 0.001200 NO Predicted change in Energy=-5.110322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438854 0.532137 -0.237651 2 1 0 -1.758317 1.158831 -1.060735 3 6 0 -2.459496 -0.355157 0.379994 4 1 0 -3.305679 0.236361 0.761574 5 1 0 -2.862857 -1.058030 -0.364870 6 1 0 -2.080545 -0.953446 1.216721 7 7 0 -0.175387 0.556469 0.203997 8 1 0 0.057763 -0.062145 0.986588 9 6 0 0.810754 1.317545 -0.286520 10 1 0 0.638514 1.996113 -1.112138 11 6 0 2.183944 1.267029 0.281514 12 1 0 2.915585 1.005424 -0.498010 13 1 0 2.473827 2.250109 0.682733 14 1 0 2.302449 0.538588 1.092209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082713 0.000000 3 C 1.486771 2.204430 0.000000 4 H 2.137982 2.562438 1.100691 0.000000 5 H 2.138364 2.572685 1.100706 1.772121 0.000000 6 H 2.175758 3.122875 1.096205 1.767413 1.767592 7 N 1.338654 2.113777 2.465602 3.195636 3.186332 8 H 2.022819 2.996742 2.605841 3.384151 3.368716 9 C 2.383273 2.687885 3.733190 4.383204 4.375490 10 H 2.687640 2.539386 4.165644 4.707885 4.705932 11 C 3.732863 4.165904 4.919626 5.606129 5.594096 12 H 4.387816 4.710155 5.613695 6.393914 6.137261 13 H 4.371225 4.705487 5.587194 6.120791 6.365646 14 H 3.970632 4.637854 4.897158 5.625989 5.599344 6 7 8 9 10 6 H 0.000000 7 N 2.633455 0.000000 8 H 2.328034 1.024447 0.000000 9 C 3.971995 1.338774 2.022707 0.000000 10 H 4.638616 2.113579 2.996389 1.082481 0.000000 11 C 4.898059 2.465227 2.604703 1.486898 2.205036 12 H 5.633719 3.201325 3.392769 2.138332 2.558060 13 H 5.593766 3.180556 3.358007 2.138911 2.579622 14 H 4.631664 2.632283 2.326081 2.175505 3.122851 11 12 13 14 11 C 0.000000 12 H 1.100634 0.000000 13 H 1.100661 1.771594 0.000000 14 H 1.096310 1.767108 1.768147 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 -1.191588 0.472273 0.000317 2 1 0 -1.269980 1.552145 0.000342 3 6 0 -2.459882 -0.303561 -0.000124 4 1 0 -3.071193 -0.045188 0.877978 5 1 0 -3.057403 -0.067755 -0.893946 6 1 0 -2.316250 -1.390210 0.015002 7 7 0 0.000121 -0.137499 0.000143 8 1 0 0.000521 -1.161946 0.000537 9 6 0 1.191684 0.472824 -0.000666 10 1 0 1.269407 1.552510 0.000065 11 6 0 2.459744 -0.303636 0.000125 12 1 0 3.079703 -0.032719 -0.868004 13 1 0 3.049438 -0.081895 0.902648 14 1 0 2.315159 -1.389848 -0.033534 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9385632 2.1562722 2.0283350 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 114.3775852026 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001402 0.000142 0.000002 Ang= 0.16 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) = 0.223578875418E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0012 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 -0.000044936 0.000106880 -0.000095885 2 1 0.000073563 -0.000007225 0.000017202 3 6 -0.000067552 -0.000037068 -0.000001525 4 1 -0.000019638 -0.000053200 0.000000289 5 1 -0.000040710 0.000012569 0.000022803 6 1 0.000049571 -0.000004368 0.000045751 7 7 0.000069561 -0.000040105 0.000051859 8 1 -0.000032839 0.000003147 -0.000050190 9 6 -0.000009040 -0.000005303 0.000043260 10 1 -0.000000610 0.000010133 -0.000045045 11 6 0.000024294 0.000026406 -0.000001988 12 1 -0.000007846 -0.000007538 -0.000004556 13 1 0.000002392 0.000001547 0.000003106 14 1 0.000003789 -0.000005876 0.000014920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106880 RMS 0.000038740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130714 RMS 0.000036251 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -2.55D-07 DEPred=-5.11D-07 R= 5.00D-01 Trust test= 5.00D-01 RLast= 5.25D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00009 0.00231 0.01149 0.01188 0.01407 Eigenvalues --- 0.01559 0.02912 0.06408 0.06590 0.06968 Eigenvalues --- 0.07049 0.12304 0.13240 0.15220 0.15985 Eigenvalues --- 0.16044 0.16119 0.16195 0.16377 0.17173 Eigenvalues --- 0.18238 0.19514 0.22008 0.32769 0.34521 Eigenvalues --- 0.36384 0.37002 0.37127 0.37208 0.37282 Eigenvalues --- 0.37300 0.37459 0.41927 0.46231 0.62534 Eigenvalues --- 0.73428 Eigenvalue 1 is 9.08D-05 Eigenvector: D6 D5 D4 D3 D2 1 0.42123 0.40575 0.40557 0.40330 0.38782 D1 D17 D16 D15 D20 1 0.38764 0.07346 0.07083 0.07016 0.06965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.58716447D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84824 0.11811 -0.00360 -0.07569 0.11294 Iteration 1 RMS(Cart)= 0.01528528 RMS(Int)= 0.00019830 Iteration 2 RMS(Cart)= 0.00020714 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04603 -0.00004 -0.00013 -0.00014 -0.00026 2.04577 R2 2.80959 0.00013 0.00018 0.00007 0.00026 2.80985 R3 2.52969 0.00005 0.00016 0.00005 0.00021 2.52990 R4 2.08000 -0.00001 -0.00006 -0.00005 -0.00011 2.07990 R5 2.08003 -0.00001 -0.00007 -0.00006 -0.00013 2.07991 R6 2.07153 0.00005 0.00013 0.00011 0.00024 2.07176 R7 1.93592 -0.00005 -0.00006 -0.00014 -0.00020 1.93573 R8 2.52992 0.00002 -0.00009 0.00004 -0.00006 2.52986 R9 2.04559 0.00004 -0.00007 0.00009 0.00002 2.04561 R10 2.80983 0.00002 0.00003 0.00003 0.00006 2.80988 R11 2.07990 0.00000 0.00001 0.00000 0.00000 2.07990 R12 2.07995 0.00000 -0.00003 -0.00001 -0.00004 2.07991 R13 2.07173 0.00002 -0.00001 0.00003 0.00002 2.07174 A1 2.04732 0.00011 0.00063 0.00050 0.00113 2.04845 A2 2.11621 -0.00002 -0.00002 -0.00013 -0.00016 2.11605 A3 2.11966 -0.00009 -0.00061 -0.00037 -0.00098 2.11868 A4 1.92949 0.00008 0.00096 0.00020 0.00116 1.93065 A5 1.93000 0.00005 -0.00017 0.00026 0.00008 1.93009 A6 1.98832 -0.00008 -0.00069 -0.00031 -0.00099 1.98733 A7 1.87135 -0.00006 -0.00029 -0.00024 -0.00053 1.87081 A8 1.86968 -0.00001 0.00080 -0.00012 0.00068 1.87036 A9 1.86993 0.00001 -0.00063 0.00020 -0.00042 1.86952 A10 2.04413 -0.00003 0.00019 -0.00023 -0.00004 2.04409 A11 2.19528 0.00001 -0.00007 0.00006 -0.00002 2.19527 A12 2.04377 0.00002 -0.00011 0.00017 0.00006 2.04383 A13 2.11602 -0.00001 0.00001 0.00004 0.00006 2.11608 A14 2.11880 0.00002 0.00006 0.00002 0.00008 2.11888 A15 2.04836 -0.00001 -0.00008 -0.00006 -0.00014 2.04823 A16 1.92988 -0.00001 0.00005 -0.00007 -0.00002 1.92986 A17 1.93066 0.00001 -0.00011 -0.00001 -0.00012 1.93054 A18 1.98767 0.00001 -0.00003 0.00002 -0.00001 1.98766 A19 1.87066 0.00001 0.00008 0.00007 0.00015 1.87082 A20 1.86915 0.00000 0.00018 0.00000 0.00018 1.86933 A21 1.87071 -0.00001 -0.00017 -0.00001 -0.00018 1.87053 D1 -1.02013 -0.00001 -0.03723 0.00348 -0.03375 -1.05388 D2 1.04961 0.00000 -0.03709 0.00346 -0.03362 1.01599 D3 -3.12649 0.00000 -0.03850 0.00370 -0.03480 3.12190 D4 2.12193 -0.00001 -0.03806 0.00338 -0.03468 2.08725 D5 -2.09152 0.00000 -0.03792 0.00337 -0.03455 -2.12607 D6 0.01556 0.00001 -0.03933 0.00360 -0.03572 -0.02016 D7 3.14115 0.00001 0.00025 0.00004 0.00029 3.14144 D8 -0.00060 0.00000 0.00014 0.00013 0.00027 -0.00033 D9 -0.00093 0.00000 0.00111 0.00014 0.00125 0.00033 D10 3.14051 0.00000 0.00100 0.00023 0.00123 -3.14144 D11 0.00143 -0.00002 -0.00017 -0.00077 -0.00094 0.00049 D12 3.14088 -0.00001 0.00053 -0.00070 -0.00018 3.14070 D13 -3.14031 -0.00002 -0.00028 -0.00068 -0.00096 -3.14127 D14 -0.00087 -0.00001 0.00041 -0.00061 -0.00020 -0.00107 D15 2.14037 -0.00001 -0.00769 -0.00079 -0.00848 2.13189 D16 -2.07326 -0.00001 -0.00762 -0.00076 -0.00838 -2.08164 D17 0.03485 -0.00001 -0.00794 -0.00076 -0.00870 0.02615 D18 -1.00329 0.00000 -0.00702 -0.00073 -0.00775 -1.01104 D19 1.06626 0.00000 -0.00695 -0.00069 -0.00764 1.05862 D20 -3.10881 0.00000 -0.00727 -0.00069 -0.00797 -3.11678 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.050011 0.001800 NO RMS Displacement 0.015285 0.001200 NO Predicted change in Energy=-3.048175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438105 0.529360 -0.241239 2 1 0 -1.755757 1.152298 -1.067683 3 6 0 -2.459033 -0.355769 0.379361 4 1 0 -3.290372 0.238581 0.788039 5 1 0 -2.885677 -1.039405 -0.370320 6 1 0 -2.071365 -0.974813 1.196940 7 7 0 -0.175675 0.556524 0.203529 8 1 0 0.055958 -0.058733 0.989074 9 6 0 0.811027 1.316465 -0.287536 10 1 0 0.640552 1.990975 -1.116849 11 6 0 2.182837 1.269641 0.284213 12 1 0 2.915625 0.997065 -0.490463 13 1 0 2.473903 2.256798 0.674353 14 1 0 2.297780 0.550842 1.103988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082573 0.000000 3 C 1.486906 2.205176 0.000000 4 H 2.138892 2.575583 1.100633 0.000000 5 H 2.138492 2.562537 1.100638 1.771673 0.000000 6 H 2.175296 3.122936 1.096329 1.767909 1.767365 7 N 1.338763 2.113666 2.465141 3.184977 3.196937 8 H 2.022807 2.996524 2.604835 3.365522 3.385689 9 C 2.383332 2.687742 3.732882 4.374947 4.384358 10 H 2.687718 2.539309 4.165726 4.706553 4.709012 11 C 3.733006 4.165803 4.919143 5.592221 5.608025 12 H 4.385867 4.709468 5.610143 6.381557 6.149533 13 H 4.373346 4.705808 5.589847 6.108436 6.378197 14 H 3.970760 4.637786 4.896356 5.605780 5.618780 6 7 8 9 10 6 H 0.000000 7 N 2.631635 0.000000 8 H 2.325493 1.024342 0.000000 9 C 3.970114 1.338744 2.022629 0.000000 10 H 4.637242 2.113592 2.996325 1.082491 0.000000 11 C 4.895802 2.465284 2.604807 1.486927 2.204981 12 H 5.621895 3.198724 3.388426 2.138348 2.560503 13 H 5.601417 3.183217 3.362616 2.138834 2.576867 14 H 4.628789 2.632268 2.326059 2.175534 3.122900 11 12 13 14 11 C 0.000000 12 H 1.100636 0.000000 13 H 1.100639 1.771677 0.000000 14 H 1.096319 1.767235 1.768019 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 -1.191698 0.472930 -0.000080 2 1 0 -1.269630 1.552695 0.000379 3 6 0 -2.459550 -0.303885 0.000226 4 1 0 -3.055568 -0.072621 0.896147 5 1 0 -3.073516 -0.042917 -0.875186 6 1 0 -2.314091 -1.390333 -0.020013 7 7 0 -0.000051 -0.137203 -0.000358 8 1 0 0.000040 -1.161545 -0.000649 9 6 0 1.191634 0.472815 -0.000481 10 1 0 1.269679 1.552489 0.000101 11 6 0 2.459593 -0.303864 0.000342 12 1 0 3.076014 -0.038904 -0.872137 13 1 0 3.052866 -0.076153 0.898998 14 1 0 2.314696 -1.390266 -0.025180 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9252436 2.1566275 2.0285430 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 114.3790403205 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002089 -0.000239 -0.000010 Ang= -0.24 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) = 0.223575973125E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0012 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 0.000001797 -0.000021306 -0.000007141 2 1 -0.000000929 0.000002476 0.000015680 3 6 0.000001306 -0.000007639 0.000003560 4 1 -0.000002969 0.000009969 -0.000006540 5 1 0.000003377 0.000005208 -0.000000942 6 1 -0.000021485 -0.000020678 0.000017841 7 7 0.000007156 0.000020144 -0.000024238 8 1 -0.000017596 -0.000012143 0.000006740 9 6 0.000028264 0.000000439 0.000025856 10 1 -0.000012805 0.000024173 -0.000030126 11 6 0.000001438 -0.000005268 -0.000015176 12 1 0.000003434 -0.000000258 0.000000708 13 1 0.000005091 0.000006234 0.000001661 14 1 0.000003922 -0.000001352 0.000012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030126 RMS 0.000013279 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 0.000053918 RMS 0.000016385 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -2.90D-07 DEPred=-3.05D-07 R= 9.52D-01 Trust test= 9.52D-01 RLast= 8.70D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00011 0.00207 0.01157 0.01190 0.01407 Eigenvalues --- 0.01578 0.02912 0.06387 0.06581 0.06976 Eigenvalues --- 0.07093 0.12809 0.13862 0.15152 0.15970 Eigenvalues --- 0.15992 0.16106 0.16188 0.16386 0.16687 Eigenvalues --- 0.18107 0.19932 0.22108 0.32766 0.34545 Eigenvalues --- 0.36204 0.36751 0.37024 0.37192 0.37253 Eigenvalues --- 0.37301 0.37397 0.42240 0.46093 0.61125 Eigenvalues --- 0.73011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.86418761D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89922 0.14911 -0.00680 -0.07668 0.03515 Iteration 1 RMS(Cart)= 0.00667240 RMS(Int)= 0.00003890 Iteration 2 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04577 -0.00001 0.00006 -0.00006 0.00000 2.04577 R2 2.80985 0.00003 -0.00010 0.00018 0.00008 2.80993 R3 2.52990 0.00001 -0.00008 0.00006 -0.00002 2.52988 R4 2.07990 0.00001 0.00004 -0.00001 0.00003 2.07993 R5 2.07991 0.00000 0.00003 0.00000 0.00002 2.07993 R6 2.07176 0.00002 -0.00004 0.00006 0.00002 2.07178 R7 1.93573 0.00001 0.00003 -0.00002 0.00001 1.93573 R8 2.52986 0.00004 0.00006 -0.00002 0.00004 2.52990 R9 2.04561 0.00004 0.00003 0.00008 0.00010 2.04572 R10 2.80988 0.00001 0.00002 -0.00002 -0.00001 2.80988 R11 2.07990 0.00000 0.00001 0.00000 0.00000 2.07991 R12 2.07991 0.00001 0.00002 0.00000 0.00002 2.07993 R13 2.07174 0.00001 0.00001 0.00002 0.00003 2.07177 A1 2.04845 -0.00003 -0.00030 0.00009 -0.00021 2.04824 A2 2.11605 -0.00003 0.00001 -0.00012 -0.00010 2.11595 A3 2.11868 0.00005 0.00028 0.00003 0.00032 2.11899 A4 1.93065 -0.00002 -0.00040 0.00000 -0.00040 1.93025 A5 1.93009 -0.00001 0.00001 0.00007 0.00008 1.93016 A6 1.98733 0.00005 0.00035 0.00007 0.00042 1.98775 A7 1.87081 0.00000 0.00013 -0.00013 -0.00001 1.87081 A8 1.87036 -0.00001 -0.00029 -0.00009 -0.00038 1.86998 A9 1.86952 -0.00001 0.00021 0.00006 0.00027 1.86979 A10 2.04409 -0.00002 -0.00004 -0.00009 -0.00012 2.04397 A11 2.19527 0.00000 0.00001 0.00000 0.00001 2.19527 A12 2.04383 0.00002 0.00003 0.00009 0.00012 2.04394 A13 2.11608 -0.00001 -0.00004 -0.00004 -0.00007 2.11600 A14 2.11888 0.00002 0.00003 0.00004 0.00007 2.11895 A15 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 A16 1.92986 0.00000 -0.00002 0.00001 -0.00002 1.92985 A17 1.93054 0.00000 0.00005 -0.00003 0.00002 1.93056 A18 1.98766 0.00001 0.00002 0.00000 0.00003 1.98769 A19 1.87082 0.00000 -0.00004 0.00002 -0.00001 1.87080 A20 1.86933 0.00000 -0.00007 0.00003 -0.00005 1.86929 A21 1.87053 -0.00001 0.00005 -0.00003 0.00003 1.87056 D1 -1.05388 0.00001 0.01403 0.00156 0.01559 -1.03829 D2 1.01599 0.00000 0.01394 0.00144 0.01538 1.03137 D3 3.12190 0.00001 0.01447 0.00162 0.01608 3.13798 D4 2.08725 0.00001 0.01420 0.00170 0.01590 2.10315 D5 -2.12607 -0.00001 0.01411 0.00158 0.01569 -2.11038 D6 -0.02016 0.00000 0.01464 0.00176 0.01640 -0.00376 D7 3.14144 0.00000 -0.00002 -0.00020 -0.00022 3.14121 D8 -0.00033 0.00000 -0.00006 -0.00008 -0.00014 -0.00047 D9 0.00033 0.00000 -0.00020 -0.00035 -0.00055 -0.00022 D10 -3.14144 0.00000 -0.00024 -0.00023 -0.00047 3.14128 D11 0.00049 0.00000 -0.00001 0.00003 0.00002 0.00051 D12 3.14070 0.00000 -0.00017 0.00012 -0.00005 3.14065 D13 -3.14127 0.00000 -0.00005 0.00015 0.00010 -3.14117 D14 -0.00107 0.00000 -0.00021 0.00024 0.00004 -0.00103 D15 2.13189 0.00000 0.00292 -0.00111 0.00180 2.13369 D16 -2.08164 0.00000 0.00289 -0.00110 0.00179 -2.07985 D17 0.02615 -0.00001 0.00301 -0.00115 0.00186 0.02801 D18 -1.01104 0.00000 0.00277 -0.00103 0.00174 -1.00930 D19 1.05862 0.00000 0.00274 -0.00101 0.00172 1.06034 D20 -3.11678 0.00000 0.00286 -0.00107 0.00179 -3.11498 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.022288 0.001800 NO RMS Displacement 0.006673 0.001200 NO Predicted change in Energy=-1.040674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438521 0.530805 -0.239604 2 1 0 -1.756881 1.155949 -1.064111 3 6 0 -2.459238 -0.355670 0.379523 4 1 0 -3.297462 0.237139 0.776244 5 1 0 -2.875515 -1.047835 -0.368176 6 1 0 -2.075243 -0.965547 1.205694 7 7 0 -0.175533 0.556421 0.203647 8 1 0 0.056697 -0.060763 0.987509 9 6 0 0.810880 1.317130 -0.286862 10 1 0 0.639558 1.993683 -1.114407 11 6 0 2.183393 1.268524 0.283036 12 1 0 2.915327 0.999278 -0.493612 13 1 0 2.474613 2.254233 0.676732 14 1 0 2.299623 0.546481 1.099792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082575 0.000000 3 C 1.486950 2.205080 0.000000 4 H 2.138657 2.569924 1.100650 0.000000 5 H 2.138595 2.567554 1.100651 1.771692 0.000000 6 H 2.175631 3.123158 1.096339 1.767682 1.767561 7 N 1.338755 2.113599 2.465390 3.190024 3.192259 8 H 2.022729 2.996430 2.605100 3.373983 3.377878 9 C 2.383347 2.687655 3.733095 4.378933 4.380545 10 H 2.687695 2.539143 4.165792 4.707456 4.707806 11 C 3.733047 4.165721 4.919485 5.598819 5.601976 12 H 4.386340 4.709516 5.611078 6.386873 6.143310 13 H 4.372927 4.705561 5.589527 6.115180 6.373332 14 H 3.970887 4.637795 4.896878 5.614957 5.610599 6 7 8 9 10 6 H 0.000000 7 N 2.632372 0.000000 8 H 2.326243 1.024346 0.000000 9 C 3.970900 1.338764 2.022721 0.000000 10 H 4.637894 2.113614 2.996419 1.082546 0.000000 11 C 4.896769 2.465345 2.605018 1.486922 2.205023 12 H 5.626186 3.199330 3.389568 2.138334 2.559952 13 H 5.598926 3.182711 3.361860 2.138851 2.577497 14 H 4.629999 2.632408 2.326385 2.175561 3.122961 11 12 13 14 11 C 0.000000 12 H 1.100638 0.000000 13 H 1.100649 1.771679 0.000000 14 H 1.096333 1.767217 1.768055 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 -1.191661 0.472744 0.000117 2 1 0 -1.269535 1.552514 0.000571 3 6 0 -2.459756 -0.303759 0.000078 4 1 0 -3.062906 -0.060211 0.887954 5 1 0 -3.066424 -0.054204 -0.883725 6 1 0 -2.314932 -1.390484 -0.004015 7 7 0 0.000010 -0.137325 -0.000215 8 1 0 0.000027 -1.161671 -0.000294 9 6 0 1.191686 0.472755 -0.000554 10 1 0 1.269608 1.552494 -0.000106 11 6 0 2.459729 -0.303777 0.000288 12 1 0 3.076851 -0.037546 -0.871312 13 1 0 3.052239 -0.077223 0.899752 14 1 0 2.315010 -1.390176 -0.026892 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9302378 2.1563673 2.0283490 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 114.3770353198 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001102 0.000098 0.000008 Ang= 0.13 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) = 0.223574681925E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0012 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 -0.000019284 -0.000012570 0.000012414 2 1 -0.000001559 -0.000003224 0.000000183 3 6 0.000011387 0.000010187 -0.000008076 4 1 0.000001028 -0.000000453 -0.000002360 5 1 0.000001417 0.000003792 0.000000401 6 1 0.000003560 0.000004794 -0.000002221 7 7 0.000000852 0.000002262 -0.000004536 8 1 0.000001130 -0.000008457 -0.000001794 9 6 0.000003685 -0.000002314 0.000015745 10 1 -0.000005364 0.000005452 -0.000010454 11 6 -0.000001108 -0.000004077 -0.000006875 12 1 0.000000652 -0.000000626 0.000001424 13 1 0.000003984 0.000002546 0.000000286 14 1 -0.000000379 0.000002687 0.000005863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019284 RMS 0.000006416 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 0.000027964 RMS 0.000004932 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -1.29D-07 DEPred=-1.04D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.91D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00149 0.01161 0.01259 0.01408 Eigenvalues --- 0.01587 0.02950 0.06378 0.06560 0.06978 Eigenvalues --- 0.07062 0.12903 0.13773 0.15178 0.15987 Eigenvalues --- 0.16083 0.16095 0.16219 0.16295 0.16704 Eigenvalues --- 0.17998 0.19947 0.22065 0.33377 0.34601 Eigenvalues --- 0.35862 0.36602 0.37024 0.37212 0.37255 Eigenvalues --- 0.37302 0.37439 0.42067 0.46122 0.61986 Eigenvalues --- 0.73017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.08986641D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10218 -0.00484 -0.07317 -0.00660 -0.01758 Iteration 1 RMS(Cart)= 0.00102865 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04577 0.00000 -0.00003 -0.00002 -0.00005 2.04572 R2 2.80993 -0.00003 0.00001 -0.00010 -0.00009 2.80984 R3 2.52988 0.00000 0.00002 -0.00001 0.00001 2.52989 R4 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07992 R5 2.07993 0.00000 0.00000 -0.00001 -0.00002 2.07991 R6 2.07178 0.00000 0.00002 0.00000 0.00002 2.07181 R7 1.93573 0.00000 -0.00003 0.00001 -0.00002 1.93572 R8 2.52990 0.00000 -0.00001 0.00002 0.00002 2.52991 R9 2.04572 0.00001 0.00000 0.00007 0.00006 2.04578 R10 2.80988 0.00000 0.00000 0.00001 0.00001 2.80989 R11 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 R12 2.07993 0.00000 -0.00001 0.00001 0.00001 2.07993 R13 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 A1 2.04824 0.00000 0.00006 0.00000 0.00006 2.04830 A2 2.11595 0.00000 -0.00001 0.00000 -0.00001 2.11594 A3 2.11899 0.00000 -0.00005 0.00000 -0.00005 2.11895 A4 1.93025 0.00000 0.00001 -0.00001 -0.00001 1.93024 A5 1.93016 0.00000 0.00004 0.00000 0.00003 1.93020 A6 1.98775 -0.00001 -0.00001 -0.00002 -0.00003 1.98772 A7 1.87081 0.00000 -0.00003 -0.00002 -0.00006 1.87075 A8 1.86998 0.00000 -0.00006 0.00002 -0.00005 1.86993 A9 1.86979 0.00000 0.00006 0.00005 0.00011 1.86990 A10 2.04397 0.00000 0.00002 -0.00006 -0.00004 2.04393 A11 2.19527 0.00000 -0.00002 0.00002 0.00000 2.19527 A12 2.04394 0.00000 0.00000 0.00005 0.00004 2.04399 A13 2.11600 -0.00001 0.00001 -0.00005 -0.00004 2.11596 A14 2.11895 0.00000 0.00003 0.00002 0.00005 2.11900 A15 2.04823 0.00000 -0.00003 0.00002 -0.00001 2.04822 A16 1.92985 0.00000 -0.00002 0.00004 0.00002 1.92987 A17 1.93056 0.00000 -0.00001 -0.00001 -0.00001 1.93054 A18 1.98769 0.00000 0.00000 0.00000 0.00000 1.98770 A19 1.87080 0.00000 0.00003 -0.00002 0.00001 1.87082 A20 1.86929 0.00000 0.00000 0.00003 0.00003 1.86931 A21 1.87056 0.00000 0.00000 -0.00005 -0.00005 1.87051 D1 -1.03829 0.00000 0.00171 0.00053 0.00223 -1.03606 D2 1.03137 0.00000 0.00169 0.00049 0.00218 1.03355 D3 3.13798 0.00000 0.00179 0.00053 0.00232 3.14030 D4 2.10315 0.00000 0.00179 0.00055 0.00234 2.10549 D5 -2.11038 0.00000 0.00178 0.00051 0.00229 -2.10809 D6 -0.00376 0.00000 0.00188 0.00055 0.00243 -0.00134 D7 3.14121 0.00000 0.00002 0.00010 0.00012 3.14133 D8 -0.00047 0.00000 0.00002 0.00007 0.00009 -0.00038 D9 -0.00022 0.00000 -0.00007 0.00007 0.00001 -0.00021 D10 3.14128 0.00000 -0.00006 0.00004 -0.00002 3.14126 D11 0.00051 0.00000 -0.00009 -0.00021 -0.00030 0.00021 D12 3.14065 0.00000 -0.00007 -0.00011 -0.00018 3.14047 D13 -3.14117 0.00000 -0.00008 -0.00025 -0.00033 -3.14150 D14 -0.00103 0.00000 -0.00006 -0.00014 -0.00020 -0.00124 D15 2.13369 0.00000 0.00000 -0.00161 -0.00161 2.13209 D16 -2.07985 0.00000 0.00003 -0.00161 -0.00159 -2.08143 D17 0.02801 0.00000 0.00002 -0.00167 -0.00166 0.02636 D18 -1.00930 0.00000 0.00002 -0.00151 -0.00149 -1.01079 D19 1.06034 0.00000 0.00004 -0.00151 -0.00147 1.05888 D20 -3.11498 0.00000 0.00004 -0.00157 -0.00154 -3.11652 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-2.016356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438670 0.531167 -0.239297 2 1 0 -1.757192 1.156936 -1.063234 3 6 0 -2.459179 -0.355745 0.379430 4 1 0 -3.298366 0.236596 0.774796 5 1 0 -2.874078 -1.048857 -0.368144 6 1 0 -2.075472 -0.964544 1.206546 7 7 0 -0.175540 0.556324 0.203589 8 1 0 0.056845 -0.061543 0.986854 9 6 0 0.810787 1.317360 -0.286607 10 1 0 0.639283 1.994408 -1.113755 11 6 0 2.183446 1.268400 0.282923 12 1 0 2.915003 0.998090 -0.493713 13 1 0 2.475349 2.254257 0.675748 14 1 0 2.299483 0.546981 1.100268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082551 0.000000 3 C 1.486901 2.205055 0.000000 4 H 2.138604 2.569163 1.100645 0.000000 5 H 2.138568 2.568289 1.100641 1.771643 0.000000 6 H 2.175575 3.123120 1.096352 1.767658 1.767634 7 N 1.338759 2.113575 2.465318 3.190697 3.191487 8 H 2.022700 2.996378 2.604975 3.375100 3.376554 9 C 2.383357 2.687639 3.733036 4.379471 4.379938 10 H 2.687683 2.539095 4.165727 4.707612 4.707558 11 C 3.733088 4.165716 4.919463 5.599716 5.601081 12 H 4.386025 4.709458 5.610444 6.387093 6.141598 13 H 4.373316 4.705591 5.590124 6.116908 6.373119 14 H 3.970953 4.637823 4.896875 5.615887 5.609694 6 7 8 9 10 6 H 0.000000 7 N 2.632243 0.000000 8 H 2.326038 1.024337 0.000000 9 C 3.970779 1.338772 2.022746 0.000000 10 H 4.637789 2.113627 2.996452 1.082581 0.000000 11 C 4.896682 2.465393 2.605129 1.486928 2.205048 12 H 5.625625 3.198882 3.388800 2.138353 2.560469 13 H 5.599322 3.183258 3.362868 2.138849 2.577010 14 H 4.629929 2.632463 2.326497 2.175574 3.123012 11 12 13 14 11 C 0.000000 12 H 1.100639 0.000000 13 H 1.100652 1.771691 0.000000 14 H 1.096340 1.767240 1.768032 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 -1.191686 0.472755 0.000187 2 1 0 -1.269526 1.552503 0.000692 3 6 0 -2.459715 -0.303761 0.000079 4 1 0 -3.063920 -0.058581 0.886781 5 1 0 -3.065384 -0.055849 -0.884859 6 1 0 -2.314819 -1.390494 -0.001739 7 7 0 -0.000021 -0.137335 -0.000271 8 1 0 -0.000064 -1.161672 -0.000503 9 6 0 1.191671 0.472731 -0.000584 10 1 0 1.269569 1.552505 -0.000282 11 6 0 2.459748 -0.303757 0.000332 12 1 0 3.076177 -0.038738 -0.872130 13 1 0 3.052951 -0.075927 0.899019 14 1 0 2.315050 -1.390207 -0.025161 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9305986 2.1563809 2.0283625 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 114.3772467176 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 0.000004 -0.000002 Ang= 0.03 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) = 0.223574368479E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0012 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 0.000009492 0.000001567 0.000005239 2 1 -0.000007494 0.000004668 -0.000009216 3 6 -0.000009080 -0.000008080 0.000006404 4 1 -0.000001195 0.000002631 0.000001958 5 1 -0.000000051 -0.000004750 -0.000001781 6 1 -0.000002635 0.000003333 -0.000005883 7 7 0.000015702 0.000010587 -0.000012258 8 1 0.000007606 -0.000003308 0.000006504 9 6 -0.000002360 -0.000001597 0.000006783 10 1 -0.000002707 -0.000000869 0.000005652 11 6 -0.000007806 -0.000010583 -0.000006518 12 1 0.000000612 0.000000673 0.000001702 13 1 0.000001989 0.000000777 -0.000001566 14 1 -0.000002073 0.000004951 0.000002979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015702 RMS 0.000006056 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 0.000016182 RMS 0.000004873 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -3.13D-08 DEPred=-2.02D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.83D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00043 0.01169 0.01322 0.01405 Eigenvalues --- 0.01656 0.02953 0.06395 0.06530 0.06991 Eigenvalues --- 0.07164 0.12772 0.13936 0.15266 0.15988 Eigenvalues --- 0.16090 0.16131 0.16277 0.16662 0.16945 Eigenvalues --- 0.18727 0.20048 0.22171 0.34265 0.35849 Eigenvalues --- 0.36498 0.37016 0.37205 0.37244 0.37291 Eigenvalues --- 0.37360 0.40646 0.43703 0.46375 0.68179 Eigenvalues --- 0.75221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.23402603D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.98156 -0.61393 -0.22062 -0.13811 -0.00890 Iteration 1 RMS(Cart)= 0.00231624 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04572 0.00001 -0.00008 0.00001 -0.00007 2.04565 R2 2.80984 0.00001 -0.00003 0.00001 -0.00002 2.80982 R3 2.52989 0.00001 0.00003 0.00001 0.00004 2.52993 R4 2.07992 0.00000 -0.00002 0.00001 -0.00001 2.07991 R5 2.07991 0.00000 -0.00003 0.00000 -0.00003 2.07988 R6 2.07181 -0.00001 0.00006 -0.00001 0.00005 2.07186 R7 1.93572 0.00001 -0.00005 0.00002 -0.00003 1.93569 R8 2.52991 -0.00002 0.00002 -0.00002 0.00000 2.52992 R9 2.04578 0.00000 0.00010 0.00003 0.00013 2.04591 R10 2.80989 -0.00001 0.00002 -0.00003 -0.00001 2.80988 R11 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 R12 2.07993 0.00000 0.00001 0.00000 0.00001 2.07994 R13 2.07178 0.00000 0.00003 0.00000 0.00003 2.07181 A1 2.04830 -0.00001 0.00015 -0.00002 0.00013 2.04843 A2 2.11594 0.00000 -0.00007 0.00000 -0.00007 2.11586 A3 2.11895 0.00001 -0.00008 0.00002 -0.00006 2.11889 A4 1.93024 0.00000 0.00001 0.00000 0.00001 1.93026 A5 1.93020 0.00000 0.00008 0.00001 0.00008 1.93028 A6 1.98772 0.00000 -0.00002 -0.00001 -0.00004 1.98768 A7 1.87075 0.00000 -0.00014 0.00000 -0.00014 1.87061 A8 1.86993 0.00000 -0.00009 0.00000 -0.00009 1.86984 A9 1.86990 0.00000 0.00015 0.00001 0.00016 1.87005 A10 2.04393 0.00001 -0.00009 0.00001 -0.00008 2.04385 A11 2.19527 0.00000 0.00000 0.00000 -0.00001 2.19527 A12 2.04399 -0.00001 0.00010 -0.00001 0.00009 2.04407 A13 2.11596 0.00000 -0.00005 -0.00002 -0.00008 2.11588 A14 2.11900 0.00000 0.00009 0.00000 0.00009 2.11910 A15 2.04822 0.00001 -0.00003 0.00002 -0.00001 2.04820 A16 1.92987 0.00000 0.00001 0.00007 0.00008 1.92994 A17 1.93054 0.00000 -0.00003 -0.00003 -0.00006 1.93048 A18 1.98770 0.00000 0.00001 0.00000 0.00001 1.98771 A19 1.87082 0.00000 0.00003 -0.00002 0.00001 1.87083 A20 1.86931 0.00000 0.00003 0.00007 0.00010 1.86941 A21 1.87051 0.00000 -0.00006 -0.00008 -0.00014 1.87037 D1 -1.03606 0.00000 0.00314 0.00011 0.00325 -1.03281 D2 1.03355 0.00000 0.00303 0.00011 0.00314 1.03668 D3 3.14030 0.00000 0.00326 0.00012 0.00338 -3.13951 D4 2.10549 0.00000 0.00324 0.00015 0.00339 2.10888 D5 -2.10809 0.00000 0.00312 0.00015 0.00328 -2.10481 D6 -0.00134 0.00000 0.00336 0.00016 0.00352 0.00218 D7 3.14133 0.00000 0.00007 0.00001 0.00007 3.14141 D8 -0.00038 0.00000 0.00007 0.00002 0.00009 -0.00029 D9 -0.00021 0.00000 -0.00003 -0.00004 -0.00007 -0.00029 D10 3.14126 0.00000 -0.00003 -0.00002 -0.00005 3.14121 D11 0.00021 0.00000 -0.00040 0.00009 -0.00031 -0.00009 D12 3.14047 0.00000 -0.00021 0.00022 0.00001 3.14049 D13 -3.14150 0.00000 -0.00039 0.00010 -0.00029 3.14140 D14 -0.00124 0.00000 -0.00020 0.00024 0.00003 -0.00120 D15 2.13209 0.00000 -0.00212 -0.00310 -0.00522 2.12687 D16 -2.08143 0.00000 -0.00209 -0.00310 -0.00520 -2.08663 D17 0.02636 0.00000 -0.00218 -0.00323 -0.00542 0.02094 D18 -1.01079 0.00000 -0.00194 -0.00297 -0.00491 -1.01570 D19 1.05888 0.00000 -0.00191 -0.00298 -0.00489 1.05399 D20 -3.11652 0.00000 -0.00200 -0.00311 -0.00511 -3.12163 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007747 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-4.262877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438918 0.531850 -0.238720 2 1 0 -1.757744 1.158932 -1.061492 3 6 0 -2.459054 -0.356121 0.379080 4 1 0 -3.299668 0.235253 0.772844 5 1 0 -2.872000 -1.050256 -0.368604 6 1 0 -2.075671 -0.963745 1.207246 7 7 0 -0.175538 0.556240 0.203558 8 1 0 0.057151 -0.062928 0.985684 9 6 0 0.810554 1.318060 -0.285900 10 1 0 0.638611 1.996286 -1.112080 11 6 0 2.183549 1.268208 0.282727 12 1 0 2.914034 0.993991 -0.493549 13 1 0 2.477630 2.254757 0.672193 14 1 0 2.298763 0.549303 1.102419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082514 0.000000 3 C 1.486891 2.205101 0.000000 4 H 2.138603 2.568171 1.100639 0.000000 5 H 2.138610 2.569470 1.100627 1.771536 0.000000 6 H 2.175563 3.123141 1.096379 1.767617 1.767747 7 N 1.338781 2.113520 2.465291 3.191757 3.190472 8 H 2.022659 2.996284 2.604845 3.376751 3.374736 9 C 2.383375 2.687567 3.733017 4.380335 4.379151 10 H 2.687650 2.538944 4.165682 4.707889 4.707289 11 C 3.733149 4.165652 4.919501 5.601150 5.599829 12 H 4.384827 4.709063 5.608419 6.386668 6.137813 13 H 4.374646 4.705836 5.592267 6.120923 6.373768 14 H 3.971048 4.637824 4.896921 5.616910 5.608858 6 7 8 9 10 6 H 0.000000 7 N 2.632157 0.000000 8 H 2.325831 1.024321 0.000000 9 C 3.970694 1.338773 2.022787 0.000000 10 H 4.637714 2.113641 2.996510 1.082649 0.000000 11 C 4.896662 2.465452 2.605310 1.486922 2.205089 12 H 5.623397 3.197348 3.386294 2.138403 2.562172 13 H 5.601570 3.184945 3.365807 2.138805 2.575350 14 H 4.629900 2.632520 2.326645 2.175588 3.123119 11 12 13 14 11 C 0.000000 12 H 1.100640 0.000000 13 H 1.100657 1.771704 0.000000 14 H 1.096355 1.767320 1.767954 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 -1.191707 0.472783 0.000253 2 1 0 -1.269428 1.552503 0.000744 3 6 0 -2.459711 -0.303755 0.000037 4 1 0 -3.065512 -0.056141 0.884966 5 1 0 -3.063914 -0.058295 -0.886568 6 1 0 -2.314748 -1.390508 0.001625 7 7 0 -0.000043 -0.137357 -0.000254 8 1 0 -0.000202 -1.161678 -0.000535 9 6 0 1.191668 0.472677 -0.000532 10 1 0 1.269517 1.552523 -0.000443 11 6 0 2.459790 -0.303728 0.000307 12 1 0 3.073868 -0.042548 -0.874965 13 1 0 3.055380 -0.071913 0.896399 14 1 0 2.315103 -1.390306 -0.019838 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9312053 2.1563490 2.0283357 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 114.3769425245 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000658 -0.000010 -0.000001 Ang= 0.08 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) = 0.223573800807E-01 A.U. after 9 cycles NFock= 8 Conv=0.95D-08 -V/T= 1.0012 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 0.000037654 -0.000000229 0.000017399 2 1 -0.000022192 0.000010243 -0.000021764 3 6 -0.000013740 -0.000010394 0.000016824 4 1 0.000001633 0.000010380 0.000006375 5 1 0.000005057 -0.000014113 -0.000007027 6 1 -0.000009473 0.000006493 -0.000018213 7 7 0.000005816 0.000013226 -0.000018624 8 1 0.000020440 -0.000000091 0.000014625 9 6 -0.000014524 0.000010251 -0.000017969 10 1 0.000004760 -0.000017229 0.000032704 11 6 -0.000010931 -0.000017051 0.000001636 12 1 0.000000411 0.000001851 0.000000938 13 1 -0.000000432 -0.000001833 -0.000003793 14 1 -0.000004481 0.000008495 -0.000003110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037654 RMS 0.000013812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036506 RMS 0.000011255 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -5.68D-08 DEPred=-4.26D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.50D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00011 0.00020 0.01172 0.01332 0.01406 Eigenvalues --- 0.01710 0.02951 0.06429 0.06518 0.06984 Eigenvalues --- 0.07254 0.12671 0.14021 0.15273 0.15990 Eigenvalues --- 0.16089 0.16169 0.16285 0.16683 0.17455 Eigenvalues --- 0.19687 0.20561 0.22323 0.34313 0.36269 Eigenvalues --- 0.36441 0.37020 0.37208 0.37275 0.37298 Eigenvalues --- 0.38962 0.42432 0.44115 0.47027 0.68531 Eigenvalues --- 0.82912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.01517172D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.83357 -5.13299 1.22236 0.69491 0.38214 Iteration 1 RMS(Cart)= 0.00485562 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04565 0.00003 0.00000 0.00003 0.00003 2.04569 R2 2.80982 0.00002 -0.00002 0.00004 0.00002 2.80984 R3 2.52993 0.00000 0.00004 -0.00004 0.00000 2.52993 R4 2.07991 0.00001 0.00000 0.00000 0.00001 2.07991 R5 2.07988 0.00001 -0.00001 0.00001 0.00000 2.07988 R6 2.07186 -0.00002 -0.00002 -0.00002 -0.00003 2.07182 R7 1.93569 0.00002 0.00003 0.00000 0.00003 1.93572 R8 2.52992 -0.00003 -0.00004 0.00003 -0.00001 2.52990 R9 2.04591 -0.00004 0.00010 -0.00008 0.00002 2.04593 R10 2.80988 -0.00002 -0.00006 0.00003 -0.00004 2.80984 R11 2.07991 0.00000 0.00000 0.00001 0.00000 2.07991 R12 2.07994 0.00000 0.00001 -0.00001 0.00000 2.07994 R13 2.07181 -0.00001 0.00001 -0.00001 0.00000 2.07181 A1 2.04843 -0.00002 0.00002 -0.00006 -0.00004 2.04840 A2 2.11586 0.00001 -0.00001 0.00002 0.00001 2.11587 A3 2.11889 0.00001 -0.00002 0.00004 0.00003 2.11892 A4 1.93026 -0.00001 0.00004 -0.00004 0.00000 1.93026 A5 1.93028 0.00000 0.00005 -0.00005 0.00000 1.93028 A6 1.98768 0.00001 -0.00011 0.00009 -0.00002 1.98766 A7 1.87061 0.00001 -0.00006 0.00006 0.00000 1.87062 A8 1.86984 0.00000 0.00001 0.00002 0.00003 1.86987 A9 1.87005 -0.00001 0.00007 -0.00008 -0.00001 1.87005 A10 2.04385 0.00002 0.00002 -0.00003 -0.00001 2.04384 A11 2.19527 0.00000 -0.00002 0.00004 0.00003 2.19529 A12 2.04407 -0.00002 0.00000 -0.00002 -0.00002 2.04405 A13 2.11588 0.00001 -0.00007 0.00007 0.00000 2.11588 A14 2.11910 -0.00002 0.00003 -0.00006 -0.00003 2.11906 A15 2.04820 0.00001 0.00004 0.00000 0.00004 2.04824 A16 1.92994 0.00000 0.00019 0.00000 0.00019 1.93014 A17 1.93048 0.00000 -0.00011 -0.00003 -0.00014 1.93035 A18 1.98771 0.00000 0.00000 0.00002 0.00001 1.98772 A19 1.87083 0.00000 -0.00004 -0.00001 -0.00005 1.87078 A20 1.86941 0.00000 0.00022 0.00005 0.00027 1.86968 A21 1.87037 0.00000 -0.00026 -0.00003 -0.00029 1.87008 D1 -1.03281 0.00000 0.00018 -0.00066 -0.00049 -1.03330 D2 1.03668 0.00000 0.00016 -0.00065 -0.00048 1.03620 D3 -3.13951 0.00000 0.00021 -0.00072 -0.00051 -3.14002 D4 2.10888 0.00000 0.00033 -0.00080 -0.00046 2.10842 D5 -2.10481 0.00000 0.00032 -0.00078 -0.00046 -2.10527 D6 0.00218 0.00000 0.00037 -0.00086 -0.00049 0.00169 D7 3.14141 0.00000 0.00006 0.00011 0.00017 3.14158 D8 -0.00029 0.00000 0.00010 0.00014 0.00024 -0.00005 D9 -0.00029 0.00000 -0.00011 0.00025 0.00015 -0.00014 D10 3.14121 0.00000 -0.00006 0.00028 0.00022 3.14142 D11 -0.00009 0.00000 0.00015 -0.00025 -0.00010 -0.00019 D12 3.14049 0.00000 0.00056 -0.00008 0.00048 3.14097 D13 3.14140 0.00000 0.00020 -0.00023 -0.00003 3.14137 D14 -0.00120 0.00000 0.00060 -0.00005 0.00055 -0.00066 D15 2.12687 0.00000 -0.00980 -0.00209 -0.01190 2.11497 D16 -2.08663 0.00000 -0.00981 -0.00212 -0.01193 -2.09856 D17 0.02094 0.00000 -0.01022 -0.00217 -0.01240 0.00854 D18 -1.01570 0.00000 -0.00941 -0.00193 -0.01134 -1.02704 D19 1.05399 0.00000 -0.00941 -0.00195 -0.01137 1.04262 D20 -3.12163 0.00000 -0.00983 -0.00201 -0.01184 -3.13347 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.018335 0.001800 NO RMS Displacement 0.004856 0.001200 NO Predicted change in Energy=-1.498355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439104 0.532423 -0.238204 2 1 0 -1.758494 1.161061 -1.059592 3 6 0 -2.458755 -0.357028 0.378293 4 1 0 -3.299100 0.233399 0.774057 5 1 0 -2.872226 -1.049438 -0.370700 6 1 0 -2.074713 -0.966561 1.204724 7 7 0 -0.175517 0.556240 0.203510 8 1 0 0.057733 -0.064543 0.984208 9 6 0 0.810112 1.319431 -0.284720 10 1 0 0.637599 1.999369 -1.109386 11 6 0 2.183502 1.268259 0.282787 12 1 0 2.912036 0.984289 -0.491815 13 1 0 2.482279 2.256798 0.663541 14 1 0 2.296348 0.556131 1.108702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082532 0.000000 3 C 1.486902 2.205101 0.000000 4 H 2.138615 2.568325 1.100642 0.000000 5 H 2.138616 2.569295 1.100627 1.771542 0.000000 6 H 2.175545 3.123123 1.096361 1.767626 1.767726 7 N 1.338779 2.113540 2.465316 3.191633 3.190636 8 H 2.022666 2.996315 2.604878 3.376575 3.374974 9 C 2.383384 2.687610 3.733040 4.380194 4.379332 10 H 2.687673 2.538996 4.165717 4.707824 4.707415 11 C 3.733116 4.165670 4.919474 5.601000 5.599924 12 H 4.381886 4.708235 5.603714 6.383141 6.132569 13 H 4.377654 4.706802 5.597077 6.126231 6.377427 14 H 3.970934 4.637800 4.896771 5.614729 5.610762 6 7 8 9 10 6 H 0.000000 7 N 2.632166 0.000000 8 H 2.325853 1.024337 0.000000 9 C 3.970695 1.338766 2.022779 0.000000 10 H 4.637724 2.113640 2.996517 1.082659 0.000000 11 C 4.896609 2.465406 2.605234 1.486903 2.205104 12 H 5.617093 3.193695 3.380198 2.138526 2.566096 13 H 5.607950 3.188637 3.371925 2.138691 2.571456 14 H 4.629686 2.632392 2.326399 2.175580 3.123187 11 12 13 14 11 C 0.000000 12 H 1.100641 0.000000 13 H 1.100659 1.771671 0.000000 14 H 1.096355 1.767497 1.767768 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 -1.191703 0.472777 0.000152 2 1 0 -1.269466 1.552512 0.000396 3 6 0 -2.459715 -0.303769 0.000024 4 1 0 -3.065353 -0.056326 0.885116 5 1 0 -3.064079 -0.058138 -0.886424 6 1 0 -2.314730 -1.390501 0.001350 7 7 0 -0.000024 -0.137331 -0.000164 8 1 0 -0.000162 -1.161668 -0.000370 9 6 0 1.191681 0.472697 -0.000266 10 1 0 1.269530 1.552553 -0.000271 11 6 0 2.459759 -0.303744 0.000170 12 1 0 3.068485 -0.051275 -0.881375 13 1 0 3.060872 -0.063141 0.890240 14 1 0 2.314947 -1.390463 -0.007990 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9308109 2.1563632 2.0283443 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 114.3770043009 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000888 -0.000069 0.000001 Ang= 0.10 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) = 0.223572733175E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0012 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 0.000029984 -0.000000319 0.000007451 2 1 -0.000017864 0.000007611 -0.000013679 3 6 -0.000008784 -0.000001849 0.000009956 4 1 0.000003150 0.000009261 0.000005985 5 1 0.000005153 -0.000013169 -0.000007213 6 1 -0.000008135 0.000001647 -0.000010764 7 7 -0.000004706 0.000003946 -0.000007321 8 1 0.000016889 0.000003556 0.000010161 9 6 -0.000020748 0.000016545 -0.000027628 10 1 0.000008103 -0.000021415 0.000034742 11 6 0.000004521 -0.000009349 0.000008686 12 1 -0.000000159 -0.000000279 -0.000003021 13 1 -0.000003733 -0.000002705 -0.000002656 14 1 -0.000003671 0.000006519 -0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034742 RMS 0.000012206 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 0.000041203 RMS 0.000009277 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -1.07D-07 DEPred=-1.50D-08 R= 7.13D+00 Trust test= 7.13D+00 RLast= 2.89D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00010 0.00011 0.01171 0.01345 0.01407 Eigenvalues --- 0.01695 0.02950 0.06418 0.06510 0.06980 Eigenvalues --- 0.07227 0.12698 0.13842 0.15264 0.15991 Eigenvalues --- 0.16089 0.16180 0.16277 0.16688 0.17684 Eigenvalues --- 0.19732 0.19855 0.22403 0.34382 0.36249 Eigenvalues --- 0.36566 0.37022 0.37200 0.37275 0.37295 Eigenvalues --- 0.39771 0.42561 0.44090 0.46481 0.65897 Eigenvalues --- 0.76585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.74701615D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.94992 -1.60866 0.63576 0.10225 -0.07927 Iteration 1 RMS(Cart)= 0.00342287 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04569 0.00002 0.00008 -0.00001 0.00007 2.04576 R2 2.80984 0.00001 0.00004 -0.00002 0.00002 2.80986 R3 2.52993 0.00000 -0.00003 0.00001 -0.00003 2.52990 R4 2.07991 0.00000 0.00002 0.00000 0.00002 2.07993 R5 2.07988 0.00001 0.00002 0.00001 0.00003 2.07992 R6 2.07182 -0.00001 -0.00007 0.00002 -0.00004 2.07178 R7 1.93572 0.00001 0.00005 -0.00001 0.00004 1.93576 R8 2.52990 -0.00002 -0.00001 0.00001 -0.00001 2.52990 R9 2.04593 -0.00004 -0.00006 -0.00005 -0.00012 2.04581 R10 2.80984 0.00000 -0.00003 0.00004 0.00001 2.80985 R11 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 R12 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07994 R13 2.07181 -0.00001 -0.00001 -0.00001 -0.00002 2.07179 A1 2.04840 -0.00002 -0.00014 0.00001 -0.00013 2.04827 A2 2.11587 0.00001 0.00005 0.00001 0.00007 2.11594 A3 2.11892 0.00001 0.00009 -0.00002 0.00006 2.11898 A4 1.93026 -0.00001 -0.00004 0.00000 -0.00004 1.93022 A5 1.93028 0.00000 -0.00005 0.00001 -0.00004 1.93023 A6 1.98766 0.00001 0.00004 -0.00001 0.00003 1.98769 A7 1.87062 0.00001 0.00010 0.00003 0.00013 1.87074 A8 1.86987 0.00000 0.00006 -0.00003 0.00003 1.86990 A9 1.87005 -0.00001 -0.00009 0.00000 -0.00009 1.86995 A10 2.04384 0.00002 0.00004 0.00006 0.00010 2.04394 A11 2.19529 0.00000 0.00003 -0.00005 -0.00002 2.19528 A12 2.04405 -0.00001 -0.00007 -0.00001 -0.00008 2.04397 A13 2.11588 0.00001 0.00004 -0.00001 0.00003 2.11591 A14 2.11906 -0.00001 -0.00009 0.00006 -0.00003 2.11903 A15 2.04824 0.00000 0.00004 -0.00005 0.00000 2.04824 A16 1.93014 0.00000 0.00013 -0.00004 0.00010 1.93023 A17 1.93035 0.00000 -0.00009 -0.00003 -0.00012 1.93023 A18 1.98772 0.00000 0.00001 0.00000 0.00001 1.98772 A19 1.87078 0.00000 -0.00006 0.00005 -0.00001 1.87076 A20 1.86968 0.00000 0.00018 0.00003 0.00021 1.86989 A21 1.87008 0.00000 -0.00018 -0.00001 -0.00018 1.86989 D1 -1.03330 0.00000 -0.00142 0.00029 -0.00112 -1.03442 D2 1.03620 0.00000 -0.00136 0.00034 -0.00102 1.03518 D3 -3.14002 0.00000 -0.00149 0.00034 -0.00115 -3.14117 D4 2.10842 0.00000 -0.00146 0.00025 -0.00121 2.10720 D5 -2.10527 0.00000 -0.00140 0.00029 -0.00111 -2.10639 D6 0.00169 0.00000 -0.00154 0.00030 -0.00124 0.00045 D7 3.14158 0.00000 0.00009 -0.00011 -0.00002 3.14156 D8 -0.00005 0.00000 0.00015 -0.00015 0.00000 -0.00004 D9 -0.00014 0.00000 0.00014 -0.00006 0.00008 -0.00006 D10 3.14142 0.00000 0.00020 -0.00010 0.00010 3.14152 D11 -0.00019 0.00000 0.00012 0.00004 0.00016 -0.00004 D12 3.14097 0.00000 0.00045 0.00017 0.00062 3.14159 D13 3.14137 0.00000 0.00017 0.00000 0.00018 3.14155 D14 -0.00066 0.00000 0.00051 0.00014 0.00064 -0.00001 D15 2.11497 0.00000 -0.00768 -0.00054 -0.00822 2.10675 D16 -2.09856 0.00000 -0.00773 -0.00052 -0.00825 -2.10680 D17 0.00854 0.00000 -0.00802 -0.00055 -0.00857 -0.00003 D18 -1.02704 0.00000 -0.00736 -0.00041 -0.00777 -1.03481 D19 1.04262 0.00000 -0.00741 -0.00039 -0.00780 1.03482 D20 -3.13347 0.00000 -0.00770 -0.00042 -0.00812 -3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012740 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-2.289254D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439173 0.532695 -0.237903 2 1 0 -1.758961 1.162250 -1.058485 3 6 0 -2.458569 -0.357683 0.377700 4 1 0 -3.298384 0.232250 0.775345 5 1 0 -2.872792 -1.048541 -0.372336 6 1 0 -2.074037 -0.968993 1.202558 7 7 0 -0.175528 0.556320 0.203612 8 1 0 0.058131 -0.065326 0.983528 9 6 0 0.809785 1.320396 -0.283865 10 1 0 0.636925 2.001376 -1.107518 11 6 0 2.183480 1.268325 0.282839 12 1 0 2.910586 0.977547 -0.490589 13 1 0 2.485513 2.258215 0.657452 14 1 0 2.294725 0.560997 1.113069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082571 0.000000 3 C 1.486912 2.205057 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 3.123106 1.096338 1.767632 1.767662 7 N 1.338765 2.113599 2.465357 3.191258 3.191008 8 H 2.022732 2.996429 2.605050 3.376105 3.375706 9 C 2.383358 2.687657 3.733062 4.379844 4.379619 10 H 2.687646 2.539057 4.165707 4.707615 4.707505 11 C 3.733087 4.165722 4.919504 5.600611 5.600269 12 H 4.379743 4.707578 5.600410 6.380389 6.129150 13 H 4.379753 4.707562 5.600458 6.129591 6.380167 14 H 3.970884 4.637836 4.896789 5.612931 5.612510 6 7 8 9 10 6 H 0.000000 7 N 2.632263 0.000000 8 H 2.326098 1.024358 0.000000 9 C 3.970791 1.338763 2.022743 0.000000 10 H 4.637765 2.113605 2.996453 1.082598 0.000000 11 C 4.896726 2.465390 2.605129 1.486910 2.205059 12 H 5.612685 3.191151 3.375959 2.138608 2.568727 13 H 5.612620 3.191168 3.375996 2.138609 2.568727 14 H 4.629790 2.632353 2.326244 2.175582 3.123139 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 -1.191684 0.472737 0.000028 2 1 0 -1.269534 1.552504 0.000042 3 6 0 -2.459745 -0.303748 -0.000024 4 1 0 -3.064880 -0.056904 0.885589 5 1 0 -3.064486 -0.057464 -0.886056 6 1 0 -2.314854 -1.390469 0.000385 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 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9314010 2.1563486 2.0283383 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 114.3769668711 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_init.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000554 -0.000052 0.000000 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) = 0.223572394000E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0012 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 0.000006775 0.000001247 0.000000354 2 1 -0.000002337 -0.000000301 -0.000001352 3 6 -0.000004330 0.000002507 0.000002747 4 1 0.000001444 0.000001031 0.000001232 5 1 0.000002427 -0.000002541 -0.000001043 6 1 -0.000001891 -0.000001570 -0.000001173 7 7 0.000003093 -0.000000509 0.000000576 8 1 0.000001290 0.000001862 -0.000001476 9 6 -0.000007046 0.000004644 -0.000009796 10 1 0.000003572 -0.000005251 0.000008791 11 6 0.000003678 -0.000000358 0.000006496 12 1 -0.000001738 -0.000000648 -0.000001431 13 1 -0.000002793 -0.000002146 -0.000001027 14 1 -0.000002141 0.000002033 -0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009796 RMS 0.000003475 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 0.000010562 RMS 0.000002514 Search for a local minimum. Step number 23 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 14 15 16 17 18 19 20 21 22 23 DE= -3.39D-08 DEPred=-2.29D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 2.01D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 0 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00010 0.00012 0.01167 0.01354 0.01414 Eigenvalues --- 0.01712 0.02962 0.06359 0.06515 0.06950 Eigenvalues --- 0.07074 0.12581 0.13501 0.15164 0.15991 Eigenvalues --- 0.16069 0.16096 0.16279 0.16492 0.16699 Eigenvalues --- 0.18094 0.20078 0.22070 0.34414 0.35794 Eigenvalues --- 0.36583 0.36864 0.37063 0.37256 0.37276 Eigenvalues --- 0.37350 0.40155 0.43847 0.46069 0.63187 Eigenvalues --- 0.73350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.64112019D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92716 0.23642 -0.42357 0.30893 -0.04894 Iteration 1 RMS(Cart)= 0.00013644 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 0.00000 0.00002 -0.00001 0.00001 2.04577 R2 2.80986 0.00000 0.00000 0.00001 0.00001 2.80987 R3 2.52990 0.00000 -0.00001 0.00000 -0.00001 2.52989 R4 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R5 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R6 2.07178 0.00000 -0.00001 0.00001 -0.00001 2.07177 R7 1.93576 0.00000 0.00001 -0.00001 0.00000 1.93575 R8 2.52990 -0.00001 0.00000 0.00000 -0.00001 2.52989 R9 2.04581 -0.00001 -0.00002 -0.00002 -0.00004 2.04577 R10 2.80985 0.00000 0.00000 0.00001 0.00001 2.80986 R11 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R12 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07993 R13 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 A1 2.04827 0.00000 -0.00003 0.00000 -0.00003 2.04824 A2 2.11594 0.00000 0.00002 0.00000 0.00002 2.11595 A3 2.11898 0.00000 0.00001 0.00000 0.00001 2.11899 A4 1.93022 0.00000 0.00000 0.00000 -0.00001 1.93021 A5 1.93023 0.00000 -0.00002 -0.00001 -0.00002 1.93021 A6 1.98769 0.00000 0.00000 0.00002 0.00002 1.98771 A7 1.87074 0.00000 0.00003 0.00001 0.00004 1.87078 A8 1.86990 0.00000 0.00002 -0.00002 0.00001 1.86991 A9 1.86995 0.00000 -0.00003 0.00000 -0.00003 1.86992 A10 2.04394 0.00000 0.00001 -0.00001 0.00000 2.04395 A11 2.19528 0.00000 0.00001 0.00000 0.00001 2.19529 A12 2.04397 0.00000 -0.00002 0.00000 -0.00001 2.04395 A13 2.11591 0.00001 0.00002 0.00003 0.00004 2.11596 A14 2.11903 -0.00001 -0.00002 -0.00002 -0.00005 2.11898 A15 2.04824 0.00000 0.00001 -0.00001 0.00000 2.04824 A16 1.93023 0.00000 0.00001 -0.00002 -0.00001 1.93022 A17 1.93023 0.00000 0.00000 -0.00001 -0.00001 1.93022 A18 1.98772 0.00000 0.00000 -0.00001 -0.00001 1.98771 A19 1.87076 0.00000 -0.00001 0.00002 0.00001 1.87078 A20 1.86989 0.00000 0.00000 0.00001 0.00001 1.86991 A21 1.86989 0.00000 0.00000 0.00001 0.00001 1.86990 D1 -1.03442 0.00000 -0.00073 0.00043 -0.00030 -1.03472 D2 1.03518 0.00000 -0.00071 0.00044 -0.00027 1.03491 D3 -3.14117 0.00000 -0.00076 0.00044 -0.00032 -3.14149 D4 2.10720 0.00000 -0.00075 0.00044 -0.00031 2.10689 D5 -2.10639 0.00000 -0.00073 0.00045 -0.00028 -2.10667 D6 0.00045 0.00000 -0.00079 0.00046 -0.00033 0.00012 D7 3.14156 0.00000 0.00002 0.00004 0.00005 -3.14157 D8 -0.00004 0.00000 0.00002 0.00005 0.00007 0.00003 D9 -0.00006 0.00000 0.00004 0.00003 0.00006 0.00000 D10 3.14152 0.00000 0.00004 0.00004 0.00008 -3.14158 D11 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 D12 3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14158 D13 3.14155 0.00000 0.00004 0.00000 0.00004 3.14159 D14 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 D15 2.10675 0.00000 -0.00007 -0.00003 -0.00010 2.10665 D16 -2.10680 0.00000 -0.00008 -0.00002 -0.00010 -2.10690 D17 -0.00003 0.00000 -0.00008 -0.00003 -0.00010 -0.00013 D18 -1.03481 0.00000 -0.00008 -0.00006 -0.00014 -1.03495 D19 1.03482 0.00000 -0.00009 -0.00004 -0.00014 1.03468 D20 -3.14159 0.00000 -0.00009 -0.00005 -0.00014 3.14145 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-9.619267D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4869 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3388 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0244 -DE/DX = 0.0 ! ! R8 R(7,9) 1.3388 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R10 R(9,11) 1.4869 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1007 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.357 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.2344 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4086 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.5932 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.5943 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.8864 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.1856 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.1374 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.1404 -DE/DX = 0.0 ! ! A10 A(1,7,8) 117.1093 -DE/DX = 0.0 ! ! A11 A(1,7,9) 125.7801 -DE/DX = 0.0 ! ! A12 A(8,7,9) 117.1106 -DE/DX = 0.0 ! ! A13 A(7,9,10) 121.233 -DE/DX = 0.0 ! ! A14 A(7,9,11) 121.4117 -DE/DX = 0.0 ! ! A15 A(10,9,11) 117.3554 -DE/DX = 0.0 ! ! A16 A(9,11,12) 110.5943 -DE/DX = 0.0 ! ! A17 A(9,11,13) 110.5939 -DE/DX = 0.0 ! ! A18 A(9,11,14) 113.8882 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1868 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1371 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.137 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -59.2679 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 59.3114 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -179.9759 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 120.7337 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -120.687 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 0.0257 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -180.0018 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -0.0024 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -0.0035 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) -180.004 -DE/DX = 0.0 ! ! D11 D(1,7,9,10) -0.002 -DE/DX = 0.0 ! ! D12 D(1,7,9,11) 179.9998 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) 179.9974 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) -0.0008 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) 120.7079 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) -120.7109 -DE/DX = 0.0 ! ! D17 D(7,9,11,14) -0.0017 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -59.2903 -DE/DX = 0.0 ! ! D19 D(10,9,11,13) 59.2908 -DE/DX = 0.0 ! ! D20 D(10,9,11,14) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439173 0.532695 -0.237903 2 1 0 -1.758961 1.162250 -1.058485 3 6 0 -2.458569 -0.357683 0.377700 4 1 0 -3.298384 0.232250 0.775345 5 1 0 -2.872792 -1.048541 -0.372336 6 1 0 -2.074037 -0.968993 1.202558 7 7 0 -0.175528 0.556320 0.203612 8 1 0 0.058131 -0.065326 0.983528 9 6 0 0.809785 1.320396 -0.283865 10 1 0 0.636925 2.001376 -1.107518 11 6 0 2.183480 1.268325 0.282839 12 1 0 2.910586 0.977547 -0.490589 13 1 0 2.485513 2.258215 0.657452 14 1 0 2.294725 0.560997 1.113069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082571 0.000000 3 C 1.486912 2.205057 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 3.123106 1.096338 1.767632 1.767662 7 N 1.338765 2.113599 2.465357 3.191258 3.191008 8 H 2.022732 2.996429 2.605050 3.376105 3.375706 9 C 2.383358 2.687657 3.733062 4.379844 4.379619 10 H 2.687646 2.539057 4.165707 4.707615 4.707505 11 C 3.733087 4.165722 4.919504 5.600611 5.600269 12 H 4.379743 4.707578 5.600410 6.380389 6.129150 13 H 4.379753 4.707562 5.600458 6.129591 6.380167 14 H 3.970884 4.637836 4.896789 5.612931 5.612510 6 7 8 9 10 6 H 0.000000 7 N 2.632263 0.000000 8 H 2.326098 1.024358 0.000000 9 C 3.970791 1.338763 2.022743 0.000000 10 H 4.637765 2.113605 2.996453 1.082598 0.000000 11 C 4.896726 2.465390 2.605129 1.486910 2.205059 12 H 5.612685 3.191151 3.375959 2.138608 2.568727 13 H 5.612620 3.191168 3.375996 2.138609 2.568727 14 H 4.629790 2.632353 2.326244 2.175582 3.123139 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 -1.191684 0.472737 0.000028 2 1 0 -1.269534 1.552504 0.000042 3 6 0 -2.459745 -0.303748 -0.000024 4 1 0 -3.064880 -0.056904 0.885589 5 1 0 -3.064486 -0.057464 -0.886056 6 1 0 -2.314854 -1.390469 0.000385 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 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9314010 2.1563486 2.0283383 ********************************************************************** 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 -- -1.19409 -0.98899 -0.93061 -0.78813 -0.78777 Alpha occ. eigenvalues -- -0.61356 -0.59687 -0.54332 -0.51086 -0.50852 Alpha occ. eigenvalues -- -0.47535 -0.46599 -0.46048 -0.45449 -0.26370 Alpha virt. eigenvalues -- 0.03969 0.10555 0.16348 0.16865 0.20054 Alpha virt. eigenvalues -- 0.20657 0.21695 0.21754 0.22042 0.23369 Alpha virt. eigenvalues -- 0.24457 0.24682 0.24994 0.25760 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19409 -0.98899 -0.93061 -0.78813 -0.78777 1 1 C 1S 0.30987 0.36650 0.14663 0.31604 -0.33111 2 1PX 0.18745 -0.08071 -0.23063 0.07176 -0.18424 3 1PY -0.10105 -0.09872 -0.03371 0.23250 0.03477 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 H 1S 0.08981 0.12372 0.06641 0.27114 -0.12551 6 3 C 1S 0.09284 0.42632 0.49557 -0.05388 0.28854 7 1PX 0.06453 0.07081 -0.00722 0.03753 -0.19238 8 1PY 0.00708 0.03145 0.01408 0.11156 -0.07739 9 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4 H 1S 0.02877 0.17768 0.22852 -0.01861 0.18144 11 5 H 1S 0.02877 0.17768 0.22852 -0.01864 0.18143 12 6 H 1S 0.05034 0.18647 0.22058 -0.09272 0.16311 13 7 N 1S 0.76830 -0.00002 -0.19923 -0.15838 -0.00042 14 1PX 0.00000 -0.31135 0.00000 -0.00128 0.48934 15 1PY 0.03690 0.00000 -0.02985 0.55357 0.00145 16 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 17 8 H 1S 0.27467 0.00000 -0.03190 -0.39150 -0.00103 18 9 C 1S 0.30987 -0.36650 0.14664 0.31428 0.33277 19 1PX -0.18746 -0.08069 0.23064 -0.07080 -0.18462 20 1PY -0.10104 0.09872 -0.03371 0.23267 -0.03355 21 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 22 10 H 1S 0.08981 -0.12372 0.06642 0.27046 0.12693 23 11 C 1S 0.09282 -0.42630 0.49560 -0.05237 -0.28881 24 1PX -0.06453 0.07081 0.00722 -0.03653 -0.19258 25 1PY 0.00708 -0.03144 0.01408 0.11114 0.07797 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.02876 -0.17767 0.22853 -0.01768 -0.18152 28 13 H 1S 0.02876 -0.17767 0.22853 -0.01768 -0.18152 29 14 H 1S 0.05033 -0.18646 0.22059 -0.09185 -0.16360 6 7 8 9 10 O O O O O Eigenvalues -- -0.61356 -0.59687 -0.54332 -0.51086 -0.50852 1 1 C 1S 0.16296 -0.19968 0.00001 0.00003 0.10238 2 1PX -0.23874 0.32241 0.00001 -0.00002 -0.06345 3 1PY 0.36774 -0.06422 0.00002 -0.00001 -0.22818 4 1PZ 0.00000 0.00000 0.35641 0.18773 -0.00006 5 2 H 1S 0.31188 -0.16919 0.00002 0.00001 -0.10034 6 3 C 1S -0.02881 0.08506 0.00000 -0.00001 0.01345 7 1PX -0.02212 -0.25800 -0.00002 0.00007 0.42914 8 1PY 0.28708 -0.25742 -0.00004 -0.00009 -0.26207 9 1PZ 0.00000 -0.00002 0.39263 0.52786 -0.00009 10 4 H 1S 0.03818 0.09586 0.21693 0.30494 -0.20603 11 5 H 1S 0.03809 0.09590 -0.21704 -0.30518 -0.20571 12 6 H 1S -0.20173 0.18074 0.00013 0.00022 0.23687 13 7 N 1S 0.00000 0.09642 0.00000 -0.00003 -0.11206 14 1PX 0.33652 0.00001 0.00000 0.00001 0.00002 15 1PY -0.00003 0.41951 0.00001 0.00002 0.15303 16 1PZ 0.00000 0.00000 0.49928 0.00001 -0.00003 17 8 H 1S 0.00001 -0.28161 0.00000 -0.00002 -0.15156 18 9 C 1S -0.16296 -0.19969 0.00001 0.00001 0.10238 19 1PX -0.23873 -0.32242 0.00002 0.00000 0.06343 20 1PY -0.36773 -0.06422 0.00001 -0.00004 -0.22821 21 1PZ 0.00002 0.00001 0.35641 -0.18771 0.00003 22 10 H 1S -0.31187 -0.16919 0.00000 -0.00002 -0.10037 23 11 C 1S 0.02881 0.08506 0.00000 0.00000 0.01344 24 1PX -0.02210 0.25802 -0.00001 -0.00007 -0.42912 25 1PY -0.28707 -0.25744 0.00002 -0.00007 -0.26207 26 1PZ 0.00001 0.00001 0.39264 -0.52785 0.00012 27 12 H 1S -0.03813 0.09588 -0.21700 0.30503 -0.20591 28 13 H 1S -0.03813 0.09588 0.21699 -0.30509 -0.20580 29 14 H 1S 0.20172 0.18076 0.00000 0.00004 0.23685 11 12 13 14 15 O O O O O Eigenvalues -- -0.47535 -0.46599 -0.46048 -0.45449 -0.26370 1 1 C 1S 0.02771 -0.05632 -0.00628 0.00000 0.00001 2 1PX -0.35226 -0.12313 0.05553 -0.00003 -0.00001 3 1PY -0.13816 -0.32790 0.37923 0.00002 -0.00001 4 1PZ -0.00003 0.00001 -0.00006 0.27037 0.67993 5 2 H 1S -0.06378 -0.25950 0.28951 0.00003 0.00000 6 3 C 1S 0.03246 0.03178 -0.04863 0.00000 0.00000 7 1PX 0.47409 0.00061 -0.06391 0.00006 0.00000 8 1PY -0.05854 0.42917 -0.35773 -0.00005 -0.00001 9 1PZ 0.00004 0.00007 0.00001 -0.36958 -0.11245 10 4 H 1S -0.18866 0.08907 -0.06027 -0.23376 -0.11188 11 5 H 1S -0.18856 0.08883 -0.06017 0.23381 0.11194 12 6 H 1S 0.11116 -0.32163 0.26159 -0.00006 -0.00005 13 7 N 1S -0.00001 0.00003 -0.06236 -0.00001 0.00000 14 1PX 0.28010 -0.07534 -0.00006 0.00003 0.00000 15 1PY -0.00003 0.00012 -0.23192 -0.00003 0.00000 16 1PZ -0.00005 0.00000 -0.00011 0.60167 0.00000 17 8 H 1S 0.00002 -0.00013 0.24422 0.00004 -0.00001 18 9 C 1S -0.02771 0.05634 -0.00620 0.00001 0.00000 19 1PX -0.35227 -0.12305 -0.05560 -0.00004 -0.00002 20 1PY 0.13823 0.32748 0.37956 0.00010 -0.00003 21 1PZ -0.00001 -0.00002 -0.00006 0.27038 -0.67993 22 10 H 1S 0.06384 0.25919 0.28979 0.00007 0.00000 23 11 C 1S -0.03247 -0.03173 -0.04866 -0.00001 0.00000 24 1PX 0.47411 0.00052 0.06384 0.00004 0.00000 25 1PY 0.05852 -0.42878 -0.35819 -0.00009 0.00000 26 1PZ 0.00005 0.00002 0.00009 -0.36957 0.11245 27 12 H 1S 0.18857 -0.08890 -0.06039 0.23378 -0.11191 28 13 H 1S 0.18864 -0.08890 -0.06030 -0.23378 0.11191 29 14 H 1S -0.11113 0.32135 0.26195 0.00004 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.03969 0.10555 0.16348 0.16865 0.20054 1 1 C 1S -0.00001 -0.24099 -0.25063 -0.10904 0.14197 2 1PX 0.00001 -0.35580 0.18129 0.45149 -0.22565 3 1PY 0.00001 0.20185 0.29940 0.15871 0.05154 4 1PZ -0.54288 0.00001 0.00002 0.00001 0.00000 5 2 H 1S 0.00000 0.02507 -0.13270 -0.04420 -0.22026 6 3 C 1S 0.00000 0.04222 0.14021 0.14510 -0.07465 7 1PX 0.00001 0.03743 0.34959 0.40278 -0.30895 8 1PY 0.00001 0.01438 0.24515 0.18695 0.18139 9 1PZ 0.01331 0.00001 0.00001 0.00002 -0.00002 10 4 H 1S 0.07587 -0.05310 0.03143 0.09077 -0.17495 11 5 H 1S -0.07591 -0.05304 0.03145 0.09074 -0.17475 12 6 H 1S 0.00004 0.04902 0.09008 0.01010 0.29093 13 7 N 1S 0.00001 0.56244 -0.01788 0.00001 -0.01117 14 1PX 0.00001 0.00000 0.00002 0.21106 0.00002 15 1PY 0.00001 0.01660 0.25591 -0.00003 0.31393 16 1PZ 0.62222 -0.00001 -0.00001 -0.00001 -0.00001 17 8 H 1S 0.00000 -0.45656 0.32295 -0.00004 0.31163 18 9 C 1S -0.00001 -0.24100 -0.25061 0.10906 0.14200 19 1PX 0.00000 0.35578 -0.18123 0.45150 0.22566 20 1PY -0.00002 0.20185 0.29939 -0.15875 0.05160 21 1PZ -0.54289 -0.00001 -0.00001 0.00000 -0.00001 22 10 H 1S 0.00001 0.02507 -0.13271 0.04423 -0.22035 23 11 C 1S 0.00000 0.04223 0.14020 -0.14512 -0.07466 24 1PX 0.00000 -0.03744 -0.34955 0.40283 0.30901 25 1PY 0.00000 0.01439 0.24510 -0.18695 0.18154 26 1PZ 0.01331 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S -0.07589 -0.05307 0.03143 -0.09076 -0.17491 28 13 H 1S 0.07589 -0.05308 0.03143 -0.09077 -0.17493 29 14 H 1S 0.00000 0.04902 0.09007 -0.01010 0.29109 21 22 23 24 25 V V V V V Eigenvalues -- 0.20657 0.21695 0.21754 0.22042 0.23369 1 1 C 1S -0.04862 -0.00002 0.00001 -0.03838 0.41466 2 1PX -0.02923 -0.00002 0.00003 0.23649 0.20245 3 1PY 0.13919 0.00000 0.00000 -0.10639 -0.15406 4 1PZ 0.00001 0.04953 -0.07172 0.00001 0.00000 5 2 H 1S -0.12611 0.00001 0.00000 0.15193 -0.17522 6 3 C 1S -0.03733 -0.00001 0.00000 -0.05374 -0.00112 7 1PX -0.12389 0.00003 -0.00003 -0.02500 -0.19588 8 1PY 0.41265 -0.00001 0.00003 0.35929 0.01046 9 1PZ -0.00001 -0.45681 0.45729 -0.00006 -0.00004 10 4 H 1S -0.15658 0.37991 -0.37747 -0.06439 -0.08635 11 5 H 1S -0.15631 -0.38004 0.37760 -0.06429 -0.08635 12 6 H 1S 0.45960 0.00015 -0.00012 0.37507 0.04416 13 7 N 1S 0.00000 0.00000 -0.00001 -0.03625 0.00000 14 1PX -0.16961 -0.00002 0.00001 -0.00001 0.59546 15 1PY 0.00009 0.00001 -0.00004 -0.36524 0.00003 16 1PZ 0.00000 0.00001 0.03947 0.00000 -0.00001 17 8 H 1S 0.00007 0.00000 -0.00003 -0.34434 0.00004 18 9 C 1S 0.04866 0.00001 -0.00002 -0.03842 -0.41468 19 1PX -0.02911 -0.00001 -0.00003 -0.23651 0.20248 20 1PY -0.13918 -0.00001 -0.00001 -0.10643 0.15404 21 1PZ 0.00001 -0.04954 -0.07171 0.00002 0.00000 22 10 H 1S 0.12604 0.00000 0.00002 0.15201 0.17524 23 11 C 1S 0.03730 0.00001 0.00001 -0.05372 0.00116 24 1PX -0.12376 0.00001 0.00000 0.02495 -0.19584 25 1PY -0.41263 0.00000 0.00005 0.35927 -0.01047 26 1PZ 0.00001 0.45691 0.45720 -0.00005 0.00001 27 12 H 1S 0.15639 0.38005 0.37745 -0.06434 0.08632 28 13 H 1S 0.15641 -0.38006 -0.37746 -0.06430 0.08631 29 14 H 1S -0.45953 -0.00003 0.00002 0.37503 -0.04418 26 27 28 29 V V V V Eigenvalues -- 0.24457 0.24682 0.24994 0.25760 1 1 C 1S 0.19532 -0.19150 0.02365 -0.23163 2 1PX -0.13056 0.06117 -0.02222 -0.15967 3 1PY 0.33714 -0.13854 -0.21282 -0.26644 4 1PZ 0.00000 0.00000 -0.00001 0.00000 5 2 H 1S -0.47519 0.26718 0.15974 0.36147 6 3 C 1S -0.15402 0.37838 -0.43098 -0.24541 7 1PX 0.08979 -0.13131 0.09301 0.05191 8 1PY -0.12038 0.03140 0.05737 0.03129 9 1PZ 0.00000 -0.00001 0.00001 0.00001 10 4 H 1S 0.15700 -0.28539 0.27510 0.14672 11 5 H 1S 0.15693 -0.28534 0.27512 0.14674 12 6 H 1S -0.01793 -0.17171 0.26185 0.13285 13 7 N 1S -0.00002 -0.03023 0.00000 0.01353 14 1PX -0.13227 0.00008 0.14438 0.00004 15 1PY 0.00020 0.12148 -0.00007 0.35444 16 1PZ 0.00000 0.00000 0.00000 -0.00001 17 8 H 1S 0.00019 0.12717 -0.00005 0.25249 18 9 C 1S -0.19573 -0.19111 -0.02359 -0.23154 19 1PX -0.13057 -0.06097 -0.02228 0.15970 20 1PY -0.33747 -0.13797 0.21288 -0.26626 21 1PZ 0.00002 0.00001 -0.00001 0.00001 22 10 H 1S 0.47576 0.26633 -0.15983 0.36124 23 11 C 1S 0.15460 0.37811 0.43105 -0.24534 24 1PX 0.09000 0.13117 0.09302 -0.05191 25 1PY 0.12042 0.03120 -0.05738 0.03125 26 1PZ -0.00001 -0.00001 -0.00001 0.00000 27 12 H 1S -0.15742 -0.28511 -0.27516 0.14670 28 13 H 1S -0.15741 -0.28510 -0.27514 0.14669 29 14 H 1S 0.01766 -0.17173 -0.26189 0.13279 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08450 2 1PX -0.06916 0.88248 3 1PY 0.10235 0.04630 1.07640 4 1PZ 0.00001 0.00000 -0.00001 1.39536 5 2 H 1S 0.59104 -0.03606 0.77458 0.00001 0.81646 6 3 C 1S 0.24844 -0.34584 -0.24628 -0.00001 -0.01190 7 1PX 0.45160 -0.45914 -0.38131 -0.00002 -0.01363 8 1PY 0.24894 -0.33837 -0.13489 -0.00001 -0.01279 9 1PZ 0.00002 -0.00003 -0.00002 0.12529 0.00000 10 4 H 1S -0.00458 -0.01881 0.00545 -0.00939 -0.00048 11 5 H 1S -0.00457 -0.01879 0.00545 0.00939 -0.00046 12 6 H 1S 0.01562 0.02636 0.00530 -0.00001 0.06294 13 7 N 1S 0.25721 0.42683 -0.22407 0.00000 -0.02050 14 1PX -0.41940 -0.46971 0.31437 0.00001 0.01266 15 1PY 0.22973 0.33185 -0.04766 0.00000 -0.00455 16 1PZ 0.00000 0.00000 -0.00001 0.68125 0.00000 17 8 H 1S -0.00752 -0.07334 0.05518 -0.00001 0.10025 18 9 C 1S -0.01552 -0.02881 -0.00579 0.00000 -0.01258 19 1PX 0.02881 0.06458 -0.03475 -0.00001 0.00901 20 1PY -0.00579 0.03475 -0.01407 -0.00003 0.00673 21 1PZ -0.00001 0.00000 0.00001 -0.59483 0.00000 22 10 H 1S -0.01258 -0.00901 0.00673 0.00000 0.01713 23 11 C 1S 0.02911 0.03860 -0.01544 0.00000 0.00004 24 1PX -0.05423 -0.06892 0.03171 0.00000 -0.00333 25 1PY 0.01572 0.01736 -0.00418 0.00000 0.00438 26 1PZ 0.00000 0.00000 0.00000 0.03477 0.00000 27 12 H 1S -0.00800 -0.01313 0.00702 -0.06591 -0.00024 28 13 H 1S -0.00800 -0.01313 0.00702 0.06591 -0.00024 29 14 H 1S 0.00590 0.01275 -0.00661 0.00000 -0.00034 6 7 8 9 10 6 3 C 1S 1.06957 7 1PX -0.04391 1.05542 8 1PY -0.02371 -0.07074 1.10523 9 1PZ -0.00001 -0.00001 0.00001 1.16406 10 4 H 1S 0.49788 -0.44467 0.20795 0.69026 0.85070 11 5 H 1S 0.49789 -0.44436 0.20750 -0.69059 0.02140 12 6 H 1S 0.50116 0.15053 -0.83654 0.00031 0.02372 13 7 N 1S -0.01854 -0.04766 0.02373 0.00000 0.03106 14 1PX 0.01108 0.01814 0.00018 0.00000 -0.02643 15 1PY 0.01650 -0.00931 -0.00720 0.00001 0.01379 16 1PZ 0.00000 0.00000 0.00000 -0.05266 -0.06463 17 8 H 1S -0.01477 -0.00905 -0.03462 0.00000 -0.00561 18 9 C 1S 0.02911 0.05423 0.01572 0.00000 -0.00800 19 1PX -0.03860 -0.06892 -0.01736 0.00000 0.01314 20 1PY -0.01544 -0.03171 -0.00418 0.00000 0.00703 21 1PZ 0.00000 0.00001 0.00001 0.03477 0.06589 22 10 H 1S 0.00004 0.00333 0.00438 0.00000 -0.00024 23 11 C 1S -0.00228 -0.00658 -0.00144 0.00000 0.00295 24 1PX 0.00658 0.01387 0.00405 0.00000 -0.00573 25 1PY -0.00144 -0.00405 -0.00229 0.00000 0.00125 26 1PZ 0.00000 0.00000 0.00000 -0.00106 -0.00403 27 12 H 1S 0.00295 0.00573 0.00125 0.00403 0.00600 28 13 H 1S 0.00295 0.00573 0.00125 -0.00403 -0.00939 29 14 H 1S -0.00228 -0.00441 0.00006 0.00000 0.00158 11 12 13 14 15 11 5 H 1S 0.85070 12 6 H 1S 0.02370 0.86972 13 7 N 1S 0.03103 -0.03221 1.36160 14 1PX -0.02641 0.01870 0.00000 1.06754 15 1PY 0.01378 -0.00891 -0.03123 0.00000 1.12378 16 1PZ 0.06466 -0.00003 0.00000 0.00000 0.00000 17 8 H 1S -0.00560 0.04010 0.50799 -0.00001 -0.80722 18 9 C 1S -0.00799 0.00590 0.25722 0.41941 0.22972 19 1PX 0.01312 -0.01275 -0.42683 -0.46972 -0.33183 20 1PY 0.00701 -0.00661 -0.22407 -0.31437 -0.04764 21 1PZ -0.06592 0.00003 0.00002 0.00002 0.00002 22 10 H 1S -0.00024 -0.00034 -0.02050 -0.01267 -0.00455 23 11 C 1S 0.00295 -0.00228 -0.01854 -0.01108 0.01650 24 1PX -0.00573 0.00441 0.04766 0.01815 0.00931 25 1PY 0.00125 0.00006 0.02373 -0.00018 -0.00720 26 1PZ 0.00403 0.00000 0.00000 0.00000 0.00000 27 12 H 1S -0.00939 0.00158 0.03104 0.02642 0.01379 28 13 H 1S 0.00601 0.00158 0.03104 0.02642 0.01379 29 14 H 1S 0.00158 -0.00170 -0.03220 -0.01870 -0.00890 16 17 18 19 20 16 1PZ 1.22257 17 8 H 1S 0.00001 0.78330 18 9 C 1S -0.00001 -0.00752 1.08450 19 1PX 0.00002 0.07334 0.06916 0.88249 20 1PY 0.00003 0.05518 0.10235 -0.04630 1.07640 21 1PZ 0.68125 0.00000 0.00000 0.00001 0.00002 22 10 H 1S 0.00000 0.10025 0.59103 0.03606 0.77458 23 11 C 1S 0.00000 -0.01477 0.24844 0.34585 -0.24627 24 1PX 0.00000 0.00905 -0.45162 -0.45915 0.38131 25 1PY 0.00000 -0.03461 0.24892 0.33835 -0.13486 26 1PZ -0.05266 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.06464 -0.00561 -0.00457 0.01880 0.00545 28 13 H 1S -0.06464 -0.00561 -0.00457 0.01880 0.00545 29 14 H 1S 0.00000 0.04010 0.01562 -0.02636 0.00530 21 22 23 24 25 21 1PZ 1.39535 22 10 H 1S -0.00004 0.81646 23 11 C 1S 0.00000 -0.01190 1.06957 24 1PX 0.00000 0.01363 0.04391 1.05541 25 1PY 0.00000 -0.01279 -0.02371 0.07075 1.10524 26 1PZ 0.12529 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00939 -0.00047 0.49789 0.44449 0.20771 28 13 H 1S -0.00939 -0.00047 0.49788 0.44452 0.20778 29 14 H 1S 0.00000 0.06295 0.50115 -0.15050 -0.83655 26 27 28 29 26 1PZ 1.16405 27 12 H 1S -0.69045 0.85070 28 13 H 1S 0.69040 0.02139 0.85070 29 14 H 1S 0.00005 0.02371 0.02371 0.86972 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08450 2 1PX 0.00000 0.88248 3 1PY 0.00000 0.00000 1.07640 4 1PZ 0.00000 0.00000 0.00000 1.39536 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.81646 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 1.06957 7 1PX 0.00000 1.05542 8 1PY 0.00000 0.00000 1.10523 9 1PZ 0.00000 0.00000 0.00000 1.16406 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85070 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 0.85070 12 6 H 1S 0.00000 0.86972 13 7 N 1S 0.00000 0.00000 1.36160 14 1PX 0.00000 0.00000 0.00000 1.06754 15 1PY 0.00000 0.00000 0.00000 0.00000 1.12378 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 1.22257 17 8 H 1S 0.00000 0.78330 18 9 C 1S 0.00000 0.00000 1.08450 19 1PX 0.00000 0.00000 0.00000 0.88249 20 1PY 0.00000 0.00000 0.00000 0.00000 1.07640 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 1.39535 22 10 H 1S 0.00000 0.81646 23 11 C 1S 0.00000 0.00000 1.06957 24 1PX 0.00000 0.00000 0.00000 1.05541 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10524 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 1.16405 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 0.86972 Gross orbital populations: 1 1 1 C 1S 1.08450 2 1PX 0.88248 3 1PY 1.07640 4 1PZ 1.39536 5 2 H 1S 0.81646 6 3 C 1S 1.06957 7 1PX 1.05542 8 1PY 1.10523 9 1PZ 1.16406 10 4 H 1S 0.85070 11 5 H 1S 0.85070 12 6 H 1S 0.86972 13 7 N 1S 1.36160 14 1PX 1.06754 15 1PY 1.12378 16 1PZ 1.22257 17 8 H 1S 0.78330 18 9 C 1S 1.08450 19 1PX 0.88249 20 1PY 1.07640 21 1PZ 1.39535 22 10 H 1S 0.81646 23 11 C 1S 1.06957 24 1PX 1.05541 25 1PY 1.10524 26 1PZ 1.16405 27 12 H 1S 0.85070 28 13 H 1S 0.85070 29 14 H 1S 0.86972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.438745 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.816465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.394279 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850696 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850702 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869720 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 4.775493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783303 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.438741 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816462 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.394277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850700 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 0.850698 0.000000 14 H 0.000000 0.869719 Mulliken charges: 1 1 C -0.438745 2 H 0.183535 3 C -0.394279 4 H 0.149304 5 H 0.149298 6 H 0.130280 7 N 0.224507 8 H 0.216697 9 C -0.438741 10 H 0.183538 11 C -0.394277 12 H 0.149300 13 H 0.149302 14 H 0.130281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.255210 3 C 0.034604 7 N 0.441204 9 C -0.255203 11 C 0.034606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -1.8660 Z= 0.0000 Tot= 1.8660 N-N= 1.143769668711D+02 E-N=-1.910019488632D+02 KE=-1.854182663395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194088 -1.031660 2 O -0.988986 -0.995708 3 O -0.930611 -0.940374 4 O -0.788135 -0.758405 5 O -0.787766 -0.761203 6 O -0.613556 -0.585675 7 O -0.596867 -0.560249 8 O -0.543325 -0.518831 9 O -0.510861 -0.514062 10 O -0.508517 -0.496574 11 O -0.475349 -0.436620 12 O -0.465992 -0.468923 13 O -0.460479 -0.463518 14 O -0.454493 -0.442937 15 O -0.263697 -0.296172 16 V 0.039690 -0.221224 17 V 0.105551 -0.221293 18 V 0.163481 -0.185405 19 V 0.168645 -0.147332 20 V 0.200535 -0.204841 21 V 0.206565 -0.211910 22 V 0.216945 -0.213916 23 V 0.217536 -0.212471 24 V 0.220422 -0.176815 25 V 0.233693 -0.131934 26 V 0.244573 -0.210864 27 V 0.246822 -0.230583 28 V 0.249942 -0.216406 29 V 0.257604 -0.184633 Total kinetic energy from orbitals=-1.854182663395D+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_init||0,1|C,-1.4391733196,0.5326952935,-0.2379031908 |H,-1.7589612458,1.1622504687,-1.0584853586|C,-2.4585694225,-0.3576826 903,0.3776996976|H,-3.2983836142,0.2322502725,0.7753453826|H,-2.872792 4912,-1.0485411455,-0.3723356463|H,-2.0740370928,-0.9689933463,1.20255 80954|N,-0.175528143,0.556319944,0.2036116094|H,0.0581313924,-0.065325 7171,0.9835275084|C,0.8097845888,1.3203958545,-0.2838649222|H,0.636925 4789,2.0013758853,-1.1075179023|C,2.1834797886,1.2683249655,0.28283859 94|H,2.9105858085,0.9775469379,-0.4905893944|H,2.4855125472,2.25821496 71,0.6574521194|H,2.2947245347,0.5609965302,1.1130689725||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0223572|RMSD=8.048e-009|RMSF=3.475e-006|Di pole=0.167498,-0.4455153,0.5589387|PG=C01 [X(C4H9N1)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:06:48 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_init.chk" -------------- react_opt_init -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4391733196,0.5326952935,-0.2379031908 H,0,-1.7589612458,1.1622504687,-1.0584853586 C,0,-2.4585694225,-0.3576826903,0.3776996976 H,0,-3.2983836142,0.2322502725,0.7753453826 H,0,-2.8727924912,-1.0485411455,-0.3723356463 H,0,-2.0740370928,-0.9689933463,1.2025580954 N,0,-0.175528143,0.556319944,0.2036116094 H,0,0.0581313924,-0.0653257171,0.9835275084 C,0,0.8097845888,1.3203958545,-0.2838649222 H,0,0.6369254789,2.0013758853,-1.1075179023 C,0,2.1834797886,1.2683249655,0.2828385994 H,0,2.9105858085,0.9775469379,-0.4905893944 H,0,2.4855125472,2.2582149671,0.6574521194 H,0,2.2947245347,0.5609965302,1.1130689725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4869 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3388 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0244 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.3388 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.4869 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1007 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.357 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2344 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.4086 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.5932 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.5943 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 113.8864 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.1856 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 107.1374 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 107.1404 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 117.1093 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 125.7801 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 117.1106 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 121.233 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 121.4117 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.3554 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 110.5943 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 110.5939 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 113.8882 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.1868 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.1371 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.137 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -59.2679 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 59.3114 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -179.9759 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 120.7337 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,5) -120.687 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,6) 0.0257 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 179.9982 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -0.0024 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -0.0035 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,9) 179.996 calculate D2E/DX2 analytically ! ! D11 D(1,7,9,10) -0.002 calculate D2E/DX2 analytically ! ! D12 D(1,7,9,11) 179.9998 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,10) 179.9974 calculate D2E/DX2 analytically ! ! D14 D(8,7,9,11) -0.0008 calculate D2E/DX2 analytically ! ! D15 D(7,9,11,12) 120.7079 calculate D2E/DX2 analytically ! ! D16 D(7,9,11,13) -120.7109 calculate D2E/DX2 analytically ! ! D17 D(7,9,11,14) -0.0017 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,12) -59.2903 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,13) 59.2908 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,14) -179.9999 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 -1.439173 0.532695 -0.237903 2 1 0 -1.758961 1.162250 -1.058485 3 6 0 -2.458569 -0.357683 0.377700 4 1 0 -3.298384 0.232250 0.775345 5 1 0 -2.872792 -1.048541 -0.372336 6 1 0 -2.074037 -0.968993 1.202558 7 7 0 -0.175528 0.556320 0.203612 8 1 0 0.058131 -0.065326 0.983528 9 6 0 0.809785 1.320396 -0.283865 10 1 0 0.636925 2.001376 -1.107518 11 6 0 2.183480 1.268325 0.282839 12 1 0 2.910586 0.977547 -0.490589 13 1 0 2.485513 2.258215 0.657452 14 1 0 2.294725 0.560997 1.113069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082571 0.000000 3 C 1.486912 2.205057 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 3.123106 1.096338 1.767632 1.767662 7 N 1.338765 2.113599 2.465357 3.191258 3.191008 8 H 2.022732 2.996429 2.605050 3.376105 3.375706 9 C 2.383358 2.687657 3.733062 4.379844 4.379619 10 H 2.687646 2.539057 4.165707 4.707615 4.707505 11 C 3.733087 4.165722 4.919504 5.600611 5.600269 12 H 4.379743 4.707578 5.600410 6.380389 6.129150 13 H 4.379753 4.707562 5.600458 6.129591 6.380167 14 H 3.970884 4.637836 4.896789 5.612931 5.612510 6 7 8 9 10 6 H 0.000000 7 N 2.632263 0.000000 8 H 2.326098 1.024358 0.000000 9 C 3.970791 1.338763 2.022743 0.000000 10 H 4.637765 2.113605 2.996453 1.082598 0.000000 11 C 4.896726 2.465390 2.605129 1.486910 2.205059 12 H 5.612685 3.191151 3.375959 2.138608 2.568727 13 H 5.612620 3.191168 3.375996 2.138609 2.568727 14 H 4.629790 2.632353 2.326244 2.175582 3.123139 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 -1.191684 0.472737 0.000028 2 1 0 -1.269534 1.552504 0.000042 3 6 0 -2.459745 -0.303748 -0.000024 4 1 0 -3.064880 -0.056904 0.885589 5 1 0 -3.064486 -0.057464 -0.886056 6 1 0 -2.314854 -1.390469 0.000385 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 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9314010 2.1563486 2.0283383 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.251955976814 0.893342797735 0.000052373555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.399071414709 2.933808213392 0.000080030109 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 -4.648244966474 -0.574000361525 -0.000045479934 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 -5.791783968397 -0.107533078887 1.673521078291 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 -5.791039276756 -0.108591158433 -1.674402632247 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 -4.374441010646 -2.627606443251 0.000727748314 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 -0.000019204348 -0.259555203760 0.000043245494 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 -0.000061607910 -2.195310919802 0.000071373670 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 2.251938304288 0.893292952491 -0.000018640438 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 2.399050352283 2.933810390946 -0.000129710295 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 4.648270456045 -0.573972998317 -0.000013404392 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 5.791375898023 -0.108115517627 -1.674040635027 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 5.791464428701 -0.107940843817 1.673921181080 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 4.374594127570 -2.627608558502 0.000099754898 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 114.3769668711 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_init.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) = 0.223572393991E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 1.0012 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=4.63D-01 Max=6.17D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.24D-02 Max=2.91D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.36D-02 Max=7.28D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.53D-03 Max=8.96D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.58D-04 Max=7.46D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.83D-05 Max=9.44D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.48D-06 Max=7.97D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 12 RMS=1.68D-07 Max=8.38D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.77D-08 Max=6.90D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=9.09D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.52 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 -- -1.19409 -0.98899 -0.93061 -0.78813 -0.78777 Alpha occ. eigenvalues -- -0.61356 -0.59687 -0.54332 -0.51086 -0.50852 Alpha occ. eigenvalues -- -0.47535 -0.46599 -0.46048 -0.45449 -0.26370 Alpha virt. eigenvalues -- 0.03969 0.10555 0.16348 0.16865 0.20054 Alpha virt. eigenvalues -- 0.20657 0.21695 0.21754 0.22042 0.23369 Alpha virt. eigenvalues -- 0.24457 0.24682 0.24994 0.25760 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19409 -0.98899 -0.93061 -0.78813 -0.78777 1 1 C 1S 0.30987 0.36650 0.14663 0.31604 -0.33111 2 1PX 0.18745 -0.08071 -0.23063 0.07176 -0.18424 3 1PY -0.10105 -0.09872 -0.03371 0.23250 0.03477 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 H 1S 0.08981 0.12372 0.06641 0.27114 -0.12551 6 3 C 1S 0.09284 0.42632 0.49557 -0.05388 0.28854 7 1PX 0.06453 0.07081 -0.00722 0.03753 -0.19238 8 1PY 0.00708 0.03145 0.01408 0.11156 -0.07739 9 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4 H 1S 0.02877 0.17768 0.22852 -0.01862 0.18144 11 5 H 1S 0.02877 0.17768 0.22852 -0.01864 0.18143 12 6 H 1S 0.05034 0.18647 0.22058 -0.09272 0.16311 13 7 N 1S 0.76830 -0.00002 -0.19923 -0.15838 -0.00042 14 1PX 0.00000 -0.31135 0.00000 -0.00128 0.48934 15 1PY 0.03690 0.00000 -0.02985 0.55357 0.00145 16 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 17 8 H 1S 0.27467 0.00000 -0.03190 -0.39150 -0.00103 18 9 C 1S 0.30987 -0.36650 0.14664 0.31428 0.33277 19 1PX -0.18746 -0.08069 0.23064 -0.07079 -0.18462 20 1PY -0.10104 0.09872 -0.03371 0.23267 -0.03355 21 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 22 10 H 1S 0.08981 -0.12372 0.06642 0.27046 0.12693 23 11 C 1S 0.09282 -0.42630 0.49560 -0.05237 -0.28881 24 1PX -0.06453 0.07081 0.00722 -0.03653 -0.19258 25 1PY 0.00708 -0.03144 0.01408 0.11114 0.07797 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.02876 -0.17767 0.22853 -0.01768 -0.18152 28 13 H 1S 0.02876 -0.17767 0.22853 -0.01767 -0.18152 29 14 H 1S 0.05033 -0.18646 0.22059 -0.09185 -0.16360 6 7 8 9 10 O O O O O Eigenvalues -- -0.61356 -0.59687 -0.54332 -0.51086 -0.50852 1 1 C 1S 0.16296 -0.19968 0.00001 0.00003 0.10238 2 1PX -0.23874 0.32241 0.00001 -0.00002 -0.06345 3 1PY 0.36774 -0.06422 0.00002 -0.00001 -0.22818 4 1PZ 0.00000 0.00000 0.35641 0.18773 -0.00006 5 2 H 1S 0.31188 -0.16919 0.00002 0.00001 -0.10034 6 3 C 1S -0.02881 0.08506 0.00000 -0.00001 0.01345 7 1PX -0.02212 -0.25800 -0.00002 0.00007 0.42914 8 1PY 0.28708 -0.25742 -0.00004 -0.00009 -0.26207 9 1PZ 0.00000 -0.00002 0.39263 0.52786 -0.00009 10 4 H 1S 0.03818 0.09586 0.21693 0.30494 -0.20603 11 5 H 1S 0.03809 0.09590 -0.21704 -0.30518 -0.20571 12 6 H 1S -0.20173 0.18074 0.00013 0.00022 0.23687 13 7 N 1S 0.00000 0.09642 0.00000 -0.00003 -0.11206 14 1PX 0.33652 0.00001 0.00000 0.00001 0.00002 15 1PY -0.00003 0.41951 0.00001 0.00002 0.15303 16 1PZ 0.00000 0.00000 0.49928 0.00001 -0.00003 17 8 H 1S 0.00001 -0.28161 0.00000 -0.00002 -0.15156 18 9 C 1S -0.16296 -0.19969 0.00001 0.00001 0.10238 19 1PX -0.23873 -0.32242 0.00002 0.00000 0.06343 20 1PY -0.36773 -0.06422 0.00001 -0.00004 -0.22821 21 1PZ 0.00002 0.00001 0.35641 -0.18772 0.00003 22 10 H 1S -0.31187 -0.16919 0.00000 -0.00002 -0.10037 23 11 C 1S 0.02881 0.08506 0.00000 0.00000 0.01344 24 1PX -0.02210 0.25802 -0.00001 -0.00007 -0.42912 25 1PY -0.28707 -0.25744 0.00002 -0.00007 -0.26207 26 1PZ 0.00001 0.00001 0.39264 -0.52785 0.00012 27 12 H 1S -0.03813 0.09588 -0.21700 0.30503 -0.20591 28 13 H 1S -0.03813 0.09588 0.21699 -0.30509 -0.20580 29 14 H 1S 0.20172 0.18076 0.00000 0.00004 0.23685 11 12 13 14 15 O O O O O Eigenvalues -- -0.47535 -0.46599 -0.46048 -0.45449 -0.26370 1 1 C 1S 0.02771 -0.05632 -0.00628 0.00000 0.00001 2 1PX -0.35226 -0.12313 0.05553 -0.00003 -0.00001 3 1PY -0.13816 -0.32790 0.37923 0.00002 -0.00001 4 1PZ -0.00003 0.00001 -0.00006 0.27037 0.67993 5 2 H 1S -0.06378 -0.25950 0.28951 0.00003 0.00000 6 3 C 1S 0.03246 0.03178 -0.04863 0.00000 0.00000 7 1PX 0.47409 0.00061 -0.06391 0.00006 0.00000 8 1PY -0.05854 0.42917 -0.35773 -0.00005 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0.31163 18 9 C 1S -0.00001 -0.24100 -0.25061 0.10906 0.14200 19 1PX 0.00000 0.35578 -0.18123 0.45150 0.22566 20 1PY -0.00002 0.20185 0.29939 -0.15875 0.05160 21 1PZ -0.54289 -0.00001 -0.00001 0.00000 -0.00001 22 10 H 1S 0.00001 0.02507 -0.13271 0.04423 -0.22035 23 11 C 1S 0.00000 0.04223 0.14020 -0.14512 -0.07466 24 1PX 0.00000 -0.03744 -0.34955 0.40283 0.30901 25 1PY 0.00000 0.01439 0.24510 -0.18695 0.18154 26 1PZ 0.01331 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S -0.07589 -0.05307 0.03143 -0.09076 -0.17491 28 13 H 1S 0.07589 -0.05308 0.03143 -0.09077 -0.17493 29 14 H 1S 0.00000 0.04902 0.09007 -0.01010 0.29109 21 22 23 24 25 V V V V V Eigenvalues -- 0.20657 0.21695 0.21754 0.22042 0.23369 1 1 C 1S -0.04862 -0.00002 0.00001 -0.03838 0.41466 2 1PX -0.02923 -0.00002 0.00003 0.23649 0.20245 3 1PY 0.13919 0.00000 0.00000 -0.10639 -0.15406 4 1PZ 0.00001 0.04953 -0.07172 0.00001 0.00000 5 2 H 1S -0.12611 0.00001 0.00000 0.15193 -0.17522 6 3 C 1S -0.03733 -0.00001 0.00000 -0.05374 -0.00112 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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 1.22257 17 8 H 1S 0.00000 0.78330 18 9 C 1S 0.00000 0.00000 1.08450 19 1PX 0.00000 0.00000 0.00000 0.88249 20 1PY 0.00000 0.00000 0.00000 0.00000 1.07640 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 1.39535 22 10 H 1S 0.00000 0.81646 23 11 C 1S 0.00000 0.00000 1.06957 24 1PX 0.00000 0.00000 0.00000 1.05541 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10524 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 1.16405 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 0.86972 Gross orbital populations: 1 1 1 C 1S 1.08450 2 1PX 0.88248 3 1PY 1.07640 4 1PZ 1.39536 5 2 H 1S 0.81646 6 3 C 1S 1.06957 7 1PX 1.05542 8 1PY 1.10523 9 1PZ 1.16406 10 4 H 1S 0.85070 11 5 H 1S 0.85070 12 6 H 1S 0.86972 13 7 N 1S 1.36160 14 1PX 1.06754 15 1PY 1.12378 16 1PZ 1.22257 17 8 H 1S 0.78330 18 9 C 1S 1.08450 19 1PX 0.88249 20 1PY 1.07640 21 1PZ 1.39535 22 10 H 1S 0.81646 23 11 C 1S 1.06957 24 1PX 1.05541 25 1PY 1.10524 26 1PZ 1.16405 27 12 H 1S 0.85070 28 13 H 1S 0.85070 29 14 H 1S 0.86972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.438745 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.816465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.394279 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850696 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850702 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869720 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 4.775493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783303 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.438741 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.816462 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.394277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850700 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 0.850698 0.000000 14 H 0.000000 0.869719 Mulliken charges: 1 1 C -0.438745 2 H 0.183535 3 C -0.394279 4 H 0.149304 5 H 0.149298 6 H 0.130280 7 N 0.224507 8 H 0.216697 9 C -0.438741 10 H 0.183538 11 C -0.394277 12 H 0.149300 13 H 0.149302 14 H 0.130281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.255210 3 C 0.034604 7 N 0.441204 9 C -0.255203 11 C 0.034606 APT charges: 1 1 C -0.796100 2 H 0.202411 3 C -0.489408 4 H 0.174931 5 H 0.174899 6 H 0.151461 7 N 0.985918 8 H 0.177657 9 C -0.796088 10 H 0.202408 11 C -0.489404 12 H 0.174912 13 H 0.174913 14 H 0.151464 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.593689 3 C 0.011883 7 N 1.163575 9 C -0.593680 11 C 0.011886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -1.8660 Z= 0.0000 Tot= 1.8660 N-N= 1.143769668711D+02 E-N=-1.910019488597D+02 KE=-1.854182663497D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194088 -1.031660 2 O -0.988986 -0.995708 3 O -0.930611 -0.940374 4 O -0.788135 -0.758405 5 O -0.787766 -0.761203 6 O -0.613556 -0.585675 7 O -0.596867 -0.560249 8 O -0.543325 -0.518831 9 O -0.510861 -0.514062 10 O -0.508517 -0.496574 11 O -0.475349 -0.436620 12 O -0.465992 -0.468923 13 O -0.460479 -0.463518 14 O -0.454493 -0.442937 15 O -0.263697 -0.296172 16 V 0.039690 -0.221224 17 V 0.105551 -0.221293 18 V 0.163481 -0.185405 19 V 0.168645 -0.147332 20 V 0.200535 -0.204841 21 V 0.206565 -0.211910 22 V 0.216945 -0.213916 23 V 0.217536 -0.212471 24 V 0.220422 -0.176815 25 V 0.233693 -0.131934 26 V 0.244573 -0.210864 27 V 0.246822 -0.230583 28 V 0.249942 -0.216406 29 V 0.257604 -0.184633 Total kinetic energy from orbitals=-1.854182663497D+01 Exact polarizability: 102.374 -0.001 29.569 0.000 0.000 19.622 Approx polarizability: 64.389 0.000 21.269 0.000 0.000 12.414 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 --- -0.6408 -0.5042 -0.2043 -0.0023 0.2134 2.0408 Low frequencies --- 38.4562 42.7137 198.5805 Diagonal vibrational polarizability: 10.0765304 4.1954081 54.6699411 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 -- 38.4558 42.7137 198.5805 Red. masses -- 1.0169 1.1352 2.6621 Frc consts -- 0.0009 0.0012 0.0619 IR Inten -- 0.0017 2.5841 1.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 2 1 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 0.27 3 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.14 4 1 -0.19 0.31 -0.20 0.22 -0.24 0.26 0.08 0.09 0.18 5 1 0.19 -0.31 -0.20 -0.22 0.24 0.26 -0.08 -0.09 0.18 6 1 0.00 0.00 0.43 0.00 0.00 -0.30 0.00 0.00 0.25 7 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.31 8 1 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.64 9 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.27 11 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.14 12 1 0.18 0.29 0.19 0.23 0.26 0.27 0.08 -0.09 0.18 13 1 -0.18 -0.29 0.19 -0.23 -0.26 0.27 -0.08 0.09 0.18 14 1 0.00 0.00 -0.41 0.00 0.00 -0.32 0.00 0.00 0.25 4 5 6 A A A Frequencies -- 203.9494 207.4219 460.5172 Red. masses -- 2.4407 2.7509 2.8514 Frc consts -- 0.0598 0.0697 0.3563 IR Inten -- 0.0000 0.2816 0.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.04 -0.11 0.00 -0.05 0.23 0.00 2 1 0.00 0.00 0.50 0.20 -0.08 0.00 -0.03 0.21 0.00 3 6 0.00 0.00 -0.08 -0.12 0.17 0.00 0.11 -0.04 0.00 4 1 -0.16 -0.13 -0.16 -0.06 0.32 0.00 0.05 -0.24 0.00 5 1 0.16 0.13 -0.16 -0.06 0.32 0.00 0.05 -0.24 0.00 6 1 0.00 0.00 -0.22 -0.37 0.14 0.00 0.43 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 -0.20 0.00 -0.15 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.18 0.00 -0.38 0.00 0.00 9 6 0.00 0.00 -0.24 -0.04 -0.11 0.00 -0.05 -0.23 0.00 10 1 0.00 0.00 -0.50 -0.20 -0.08 0.00 -0.03 -0.21 0.00 11 6 0.00 0.00 0.08 0.12 0.17 0.00 0.11 0.04 0.00 12 1 0.16 -0.13 0.16 0.06 0.32 0.00 0.05 0.24 0.00 13 1 -0.16 0.13 0.16 0.06 0.32 0.00 0.05 0.24 0.00 14 1 0.00 0.00 0.22 0.37 0.14 0.00 0.43 0.01 0.00 7 8 9 A A A Frequencies -- 526.2394 747.1240 766.1469 Red. masses -- 3.7323 1.1868 1.7027 Frc consts -- 0.6090 0.3903 0.5889 IR Inten -- 4.4741 0.0009 228.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 0.00 0.00 0.00 -0.09 0.00 0.00 -0.13 2 1 0.36 0.06 0.00 0.00 0.00 0.67 0.00 0.00 0.60 3 6 0.26 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 0.24 0.01 0.01 0.11 0.07 0.05 0.14 0.09 0.06 5 1 0.24 0.01 -0.01 -0.11 -0.07 0.05 -0.14 -0.09 0.06 6 1 0.33 0.06 0.00 0.00 0.00 0.07 0.00 0.00 0.08 7 7 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.16 8 1 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 9 6 -0.17 0.05 0.00 0.00 0.00 0.09 0.00 0.00 -0.13 10 1 -0.36 0.06 0.00 0.00 0.00 -0.67 0.00 0.00 0.60 11 6 -0.26 0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 -0.24 0.01 -0.01 -0.11 0.07 -0.05 0.14 -0.09 0.06 13 1 -0.24 0.01 0.01 0.11 -0.07 -0.05 -0.14 0.09 0.06 14 1 -0.33 0.06 0.00 0.00 0.00 -0.07 0.00 0.00 0.08 10 11 12 A A A Frequencies -- 967.2238 1000.4090 1003.4367 Red. masses -- 1.3240 1.1929 1.3839 Frc consts -- 0.7298 0.7034 0.8210 IR Inten -- 42.9966 63.9615 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.08 2 1 -0.19 -0.04 0.00 0.00 0.00 0.34 0.00 0.00 0.10 3 6 0.08 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.11 4 1 0.19 0.30 0.00 -0.20 -0.09 -0.08 -0.39 -0.20 -0.16 5 1 0.19 0.30 0.00 0.20 0.09 -0.08 0.39 0.20 -0.16 6 1 -0.43 -0.09 0.00 0.00 0.00 -0.11 0.00 0.00 -0.20 7 7 0.00 0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 0.06 0.00 0.00 0.00 0.72 0.00 0.00 0.00 9 6 -0.02 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 10 1 0.19 -0.04 0.00 0.00 0.00 0.34 0.00 0.00 -0.11 11 6 -0.08 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 -0.11 12 1 -0.19 0.30 0.00 -0.19 0.09 -0.08 0.39 -0.20 0.16 13 1 -0.19 0.30 0.00 0.19 -0.09 -0.08 -0.39 0.20 0.16 14 1 0.43 -0.09 0.00 0.00 0.00 -0.11 0.00 0.00 0.20 13 14 15 A A A Frequencies -- 1013.4160 1016.8148 1192.5447 Red. masses -- 1.2754 1.3058 2.8049 Frc consts -- 0.7717 0.7955 2.3502 IR Inten -- 70.5157 46.3250 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 -0.02 0.00 -0.12 -0.15 0.00 2 1 0.00 0.00 0.13 0.19 -0.01 0.00 -0.39 -0.14 0.00 3 6 0.00 0.00 -0.09 -0.08 0.07 0.00 0.14 0.14 0.00 4 1 0.32 0.17 0.12 -0.18 -0.29 0.01 0.19 0.03 0.08 5 1 -0.32 -0.17 0.12 -0.18 -0.29 -0.01 0.19 0.03 -0.08 6 1 0.00 0.00 0.16 0.45 0.10 0.00 0.36 0.13 0.00 7 7 0.00 0.00 -0.06 0.06 0.00 0.00 -0.09 0.00 0.00 8 1 0.00 0.00 0.57 0.17 0.00 0.00 0.12 0.00 0.00 9 6 0.00 0.00 0.05 0.02 0.02 0.00 -0.12 0.15 0.00 10 1 0.00 0.00 0.12 0.19 0.01 0.00 -0.39 0.14 0.00 11 6 0.00 0.00 -0.09 -0.08 -0.07 0.00 0.14 -0.14 0.00 12 1 0.32 -0.17 0.12 -0.18 0.29 0.01 0.19 -0.03 0.08 13 1 -0.32 0.17 0.12 -0.18 0.29 -0.01 0.19 -0.03 -0.08 14 1 0.00 0.00 0.16 0.45 -0.10 0.00 0.36 -0.13 0.00 16 17 18 A A A Frequencies -- 1205.1669 1252.5687 1253.7598 Red. masses -- 2.0628 1.0519 1.0529 Frc consts -- 1.7653 0.9724 0.9751 IR Inten -- 0.3018 0.0005 71.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.47 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.06 -0.13 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 4 1 -0.11 0.07 -0.09 -0.04 -0.34 0.05 0.04 0.34 -0.05 5 1 -0.11 0.07 0.09 0.04 0.34 0.05 -0.04 -0.34 -0.05 6 1 -0.37 -0.13 0.00 0.00 0.00 0.51 0.00 0.00 -0.51 7 7 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.03 0.16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 -0.47 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.06 -0.13 0.00 0.00 0.00 0.04 0.00 0.00 0.04 12 1 0.11 0.07 0.09 0.04 -0.34 -0.05 0.04 -0.34 -0.05 13 1 0.11 0.07 -0.09 -0.04 0.34 -0.05 -0.04 0.34 -0.05 14 1 0.37 -0.13 0.00 0.00 0.00 -0.51 0.00 0.00 -0.51 19 20 21 A A A Frequencies -- 1256.4389 1258.0143 1258.3874 Red. masses -- 1.1608 1.0674 1.1405 Frc consts -- 1.0797 0.9953 1.0641 IR Inten -- 27.6548 41.9901 1.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 -0.01 -0.02 0.00 -0.05 -0.03 0.00 2 1 -0.28 -0.01 0.00 -0.05 -0.02 0.00 0.59 0.04 0.00 3 6 -0.06 0.03 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 4 1 0.26 -0.23 0.27 -0.30 0.22 -0.29 0.19 -0.07 0.14 5 1 0.26 -0.23 -0.27 -0.30 0.22 0.29 0.19 -0.07 -0.14 6 1 -0.18 -0.01 0.00 0.23 0.02 0.00 -0.13 -0.03 0.00 7 7 0.03 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 8 1 -0.08 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 9 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.05 0.03 0.00 10 1 -0.28 0.01 0.00 0.05 -0.02 0.00 0.59 -0.04 0.00 11 6 -0.06 -0.03 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 12 1 0.26 0.23 0.27 0.30 0.22 0.28 0.19 0.07 0.14 13 1 0.26 0.23 -0.27 0.30 0.22 -0.28 0.19 0.07 -0.14 14 1 -0.18 0.01 0.00 -0.22 0.02 0.00 -0.13 0.03 0.00 22 23 24 A A A Frequencies -- 1337.5945 1343.4180 1347.5291 Red. masses -- 1.2950 1.2574 1.4777 Frc consts -- 1.3652 1.3371 1.5809 IR Inten -- 29.1611 88.5950 15.6511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.01 -0.01 0.00 0.04 0.06 0.00 2 1 0.55 0.00 0.00 -0.02 0.00 0.00 -0.33 0.01 0.00 3 6 -0.02 -0.02 0.00 0.09 0.06 0.00 -0.10 -0.06 0.00 4 1 0.15 0.17 0.06 -0.22 -0.29 -0.10 0.19 0.25 0.09 5 1 0.15 0.17 -0.06 -0.22 -0.29 0.10 0.19 0.25 -0.09 6 1 0.27 0.01 0.00 -0.45 -0.03 0.00 0.39 0.03 0.00 7 7 0.00 0.10 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 8 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 9 6 0.05 -0.07 0.00 -0.01 0.01 0.00 -0.04 0.06 0.00 10 1 -0.55 0.00 0.00 -0.02 0.00 0.00 0.33 0.01 0.00 11 6 0.02 -0.02 0.00 0.09 -0.06 0.00 0.10 -0.06 0.00 12 1 -0.15 0.17 -0.06 -0.22 0.29 -0.10 -0.19 0.25 -0.09 13 1 -0.15 0.17 0.06 -0.22 0.29 0.10 -0.19 0.25 0.09 14 1 -0.27 0.01 0.00 -0.45 0.03 0.00 -0.39 0.03 0.00 25 26 27 A A A Frequencies -- 1498.3946 1521.6353 1729.9824 Red. masses -- 8.3059 1.1509 7.6409 Frc consts -- 10.9873 1.5700 13.4734 IR Inten -- 1.3532 33.3073 635.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.50 -0.11 0.00 -0.04 0.07 0.00 -0.34 0.08 0.00 2 1 0.09 -0.12 0.00 -0.09 0.06 0.00 0.11 0.05 0.00 3 6 -0.14 -0.04 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 4 1 -0.18 -0.16 -0.06 0.02 0.02 0.01 0.05 0.06 0.04 5 1 -0.18 -0.16 0.06 0.02 0.02 -0.01 0.05 0.06 -0.04 6 1 0.04 -0.02 0.00 -0.05 0.00 0.00 -0.04 0.01 0.00 7 7 0.00 0.30 0.00 0.02 0.00 0.00 0.55 0.00 0.00 8 1 0.00 0.25 0.00 0.98 0.00 0.00 -0.62 0.00 0.00 9 6 -0.50 -0.11 0.00 -0.04 -0.07 0.00 -0.34 -0.08 0.00 10 1 -0.09 -0.12 0.00 -0.09 -0.06 0.00 0.11 -0.05 0.00 11 6 0.14 -0.04 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 12 1 0.18 -0.16 0.06 0.02 -0.02 0.01 0.05 -0.06 0.04 13 1 0.18 -0.16 -0.06 0.02 -0.02 -0.01 0.05 -0.06 -0.04 14 1 -0.04 -0.02 0.00 -0.05 0.00 0.00 -0.04 -0.01 0.00 28 29 30 A A A Frequencies -- 2685.2046 2685.3702 2691.0550 Red. masses -- 1.0847 1.0847 1.0849 Frc consts -- 4.6078 4.6087 4.6290 IR Inten -- 0.0915 107.7822 17.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.03 -0.05 0.00 4 1 -0.29 0.11 0.37 0.30 -0.11 -0.40 -0.15 0.04 0.23 5 1 0.29 -0.11 0.37 -0.30 0.11 -0.40 -0.15 0.04 -0.24 6 1 0.00 0.00 -0.03 0.00 0.00 0.03 -0.05 0.53 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.00 11 6 0.00 0.00 0.06 0.00 0.00 0.06 0.03 0.05 0.00 12 1 0.30 0.11 -0.40 0.29 0.11 -0.37 -0.17 -0.04 0.26 13 1 -0.30 -0.11 -0.40 -0.29 -0.11 -0.37 -0.16 -0.04 -0.26 14 1 0.00 0.00 0.03 0.00 0.00 0.03 -0.06 -0.58 0.00 31 32 33 A A A Frequencies -- 2691.3333 2763.4895 2764.7047 Red. masses -- 1.0849 1.0579 1.0548 Frc consts -- 4.6298 4.7602 4.7503 IR Inten -- 31.8734 216.5886 6.4895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 1 0.01 -0.08 0.00 -0.06 0.63 0.00 0.04 -0.49 0.00 3 6 0.03 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.17 0.04 0.26 -0.10 0.04 0.15 0.04 -0.02 -0.07 5 1 -0.17 0.04 -0.26 -0.10 0.04 -0.15 0.04 -0.02 0.07 6 1 -0.06 0.58 0.00 0.02 -0.10 0.00 0.00 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 8 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.71 0.00 9 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 10 1 -0.01 -0.07 0.00 -0.06 -0.65 0.00 -0.04 -0.47 0.00 11 6 -0.03 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.04 -0.24 -0.10 -0.04 0.15 -0.04 -0.01 0.06 13 1 0.15 0.04 0.24 -0.10 -0.04 -0.15 -0.04 -0.01 -0.06 14 1 0.05 0.53 0.00 0.02 0.10 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 2781.9009 2783.6255 2797.6141 Red. masses -- 1.0316 1.0389 1.0767 Frc consts -- 4.7036 4.7427 4.9651 IR Inten -- 1.1323 9.4354 231.5799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.01 0.03 0.00 -0.02 0.26 0.00 -0.05 0.51 0.00 3 6 0.03 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 4 1 -0.21 0.09 0.32 0.20 -0.09 -0.29 0.03 -0.01 -0.04 5 1 -0.21 0.09 -0.32 0.20 -0.09 0.29 0.03 -0.01 0.04 6 1 0.06 -0.40 0.00 -0.06 0.41 0.00 -0.01 0.12 0.00 7 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 0.22 0.00 -0.01 0.00 0.00 0.00 0.66 0.00 9 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 0.01 0.03 0.00 -0.02 -0.26 0.00 0.05 0.51 0.00 11 6 -0.03 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 12 1 0.21 0.09 -0.32 0.20 0.08 -0.29 -0.03 -0.01 0.04 13 1 0.21 0.09 0.32 0.20 0.08 0.29 -0.03 -0.01 -0.04 14 1 -0.06 -0.41 0.00 -0.06 -0.41 0.00 0.01 0.11 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 -- 75.41310 836.94318 889.76342 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.14852 0.10349 0.09734 Rotational constants (GHZ): 23.93140 2.15635 2.02834 Zero-point vibrational energy 300814.0 (Joules/Mol) 71.89628 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.33 61.46 285.71 293.44 298.43 (Kelvin) 662.58 757.14 1074.94 1102.31 1391.62 1439.36 1443.72 1458.08 1462.97 1715.80 1733.96 1802.16 1803.88 1807.73 1810.00 1810.54 1924.50 1932.88 1938.79 2155.85 2189.29 2489.06 3863.41 3863.64 3871.82 3872.22 3976.04 3977.79 4002.53 4005.01 4025.14 Zero-point correction= 0.114574 (Hartree/Particle) Thermal correction to Energy= 0.121752 Thermal correction to Enthalpy= 0.122696 Thermal correction to Gibbs Free Energy= 0.082941 Sum of electronic and zero-point Energies= 0.136931 Sum of electronic and thermal Energies= 0.144109 Sum of electronic and thermal Enthalpies= 0.145053 Sum of electronic and thermal Free Energies= 0.105298 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.400 23.130 83.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.532 Vibrational 74.623 17.169 19.439 Vibration 1 0.594 1.982 5.337 Vibration 2 0.595 1.980 5.129 Vibration 3 0.637 1.842 2.146 Vibration 4 0.640 1.834 2.097 Vibration 5 0.641 1.829 2.066 Vibration 6 0.818 1.338 0.765 Vibration 7 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.707919D-38 -38.150016 -87.843659 Total V=0 0.355027D+15 14.550262 33.503216 Vib (Bot) 0.354333D-50 -50.450588 -116.166772 Vib (Bot) 1 0.538092D+01 0.730857 1.682860 Vib (Bot) 2 0.484291D+01 0.685107 1.577516 Vib (Bot) 3 0.100465D+01 0.002013 0.004636 Vib (Bot) 4 0.976182D+00 -0.010469 -0.024106 Vib (Bot) 5 0.958531D+00 -0.018394 -0.042353 Vib (Bot) 6 0.369183D+00 -0.432758 -0.996462 Vib (Bot) 7 0.304972D+00 -0.515739 -1.187534 Vib (V=0) 0.177701D+03 2.249690 5.180102 Vib (V=0) 1 0.590410D+01 0.771154 1.775648 Vib (V=0) 2 0.536865D+01 0.729865 1.680577 Vib (V=0) 3 0.162219D+01 0.210102 0.483778 Vib (V=0) 4 0.159678D+01 0.203246 0.467991 Vib (V=0) 5 0.158110D+01 0.198960 0.458122 Vib (V=0) 6 0.112153D+01 0.049810 0.114692 Vib (V=0) 7 0.108567D+01 0.035697 0.082196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.848311D+05 4.928555 11.348417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006777 0.000001245 0.000000352 2 1 -0.000002337 -0.000000301 -0.000001352 3 6 -0.000004331 0.000002508 0.000002748 4 1 0.000001444 0.000001031 0.000001231 5 1 0.000002427 -0.000002540 -0.000001044 6 1 -0.000001892 -0.000001570 -0.000001172 7 7 0.000003092 -0.000000508 0.000000578 8 1 0.000001290 0.000001861 -0.000001476 9 6 -0.000007044 0.000004643 -0.000009797 10 1 0.000003572 -0.000005251 0.000008792 11 6 0.000003677 -0.000000358 0.000006496 12 1 -0.000001739 -0.000000648 -0.000001432 13 1 -0.000002793 -0.000002146 -0.000001027 14 1 -0.000002141 0.000002033 -0.000002898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009797 RMS 0.000003475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010562 RMS 0.000002514 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 --- 0.00010 0.00011 0.01172 0.01385 0.01526 Eigenvalues --- 0.01613 0.03022 0.04527 0.04552 0.04735 Eigenvalues --- 0.04743 0.10445 0.10546 0.11158 0.11310 Eigenvalues --- 0.12006 0.12148 0.12945 0.13002 0.14526 Eigenvalues --- 0.15100 0.15461 0.17571 0.25936 0.25955 Eigenvalues --- 0.26121 0.26124 0.27915 0.28053 0.28216 Eigenvalues --- 0.28589 0.29125 0.44011 0.44793 0.63931 Eigenvalues --- 0.74610 Angle between quadratic step and forces= 83.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016424 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 0.00000 0.00000 0.00001 0.00001 2.04577 R2 2.80986 0.00000 0.00000 0.00001 0.00001 2.80987 R3 2.52990 0.00000 0.00000 -0.00001 -0.00001 2.52989 R4 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R5 2.07992 0.00000 0.00000 0.00001 0.00001 2.07992 R6 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R7 1.93576 0.00000 0.00000 -0.00001 -0.00001 1.93575 R8 2.52990 -0.00001 0.00000 0.00000 0.00000 2.52989 R9 2.04581 -0.00001 0.00000 -0.00004 -0.00004 2.04577 R10 2.80985 0.00000 0.00000 0.00001 0.00001 2.80987 R11 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R12 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07992 R13 2.07179 0.00000 0.00000 -0.00001 -0.00001 2.07178 A1 2.04827 0.00000 0.00000 -0.00003 -0.00003 2.04824 A2 2.11594 0.00000 0.00000 0.00002 0.00002 2.11596 A3 2.11898 0.00000 0.00000 0.00001 0.00001 2.11899 A4 1.93022 0.00000 0.00000 0.00000 0.00000 1.93021 A5 1.93023 0.00000 0.00000 -0.00002 -0.00002 1.93021 A6 1.98769 0.00000 0.00000 0.00002 0.00002 1.98771 A7 1.87074 0.00000 0.00000 0.00005 0.00005 1.87079 A8 1.86990 0.00000 0.00000 0.00001 0.00001 1.86991 A9 1.86995 0.00000 0.00000 -0.00005 -0.00005 1.86991 A10 2.04394 0.00000 0.00000 0.00001 0.00001 2.04395 A11 2.19528 0.00000 0.00000 0.00000 0.00000 2.19528 A12 2.04397 0.00000 0.00000 -0.00001 -0.00001 2.04395 A13 2.11591 0.00001 0.00000 0.00004 0.00004 2.11596 A14 2.11903 -0.00001 0.00000 -0.00004 -0.00004 2.11899 A15 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 A16 1.93023 0.00000 0.00000 -0.00002 -0.00002 1.93021 A17 1.93023 0.00000 0.00000 -0.00002 -0.00002 1.93021 A18 1.98772 0.00000 0.00000 -0.00001 -0.00001 1.98771 A19 1.87076 0.00000 0.00000 0.00003 0.00003 1.87079 A20 1.86989 0.00000 0.00000 0.00001 0.00001 1.86991 A21 1.86989 0.00000 0.00000 0.00001 0.00001 1.86991 D1 -1.03442 0.00000 0.00000 -0.00040 -0.00040 -1.03482 D2 1.03518 0.00000 0.00000 -0.00036 -0.00036 1.03482 D3 -3.14117 0.00000 0.00000 -0.00042 -0.00042 -3.14159 D4 2.10720 0.00000 0.00000 -0.00043 -0.00043 2.10677 D5 -2.10639 0.00000 0.00000 -0.00039 -0.00039 -2.10677 D6 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D7 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D10 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 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 0.00000 0.00000 0.00002 0.00002 2.10677 D16 -2.10680 0.00000 0.00000 0.00003 0.00003 -2.10677 D17 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D18 -1.03481 0.00000 0.00000 -0.00001 -0.00001 -1.03482 D19 1.03482 0.00000 0.00000 0.00000 0.00000 1.03482 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.106489D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4869 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3388 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0244 -DE/DX = 0.0 ! ! R8 R(7,9) 1.3388 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0826 -DE/DX = 0.0 ! ! R10 R(9,11) 1.4869 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1007 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.357 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.2344 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4086 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.5932 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.5943 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.8864 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.1856 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.1374 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.1404 -DE/DX = 0.0 ! ! A10 A(1,7,8) 117.1093 -DE/DX = 0.0 ! ! A11 A(1,7,9) 125.7801 -DE/DX = 0.0 ! ! A12 A(8,7,9) 117.1106 -DE/DX = 0.0 ! ! A13 A(7,9,10) 121.233 -DE/DX = 0.0 ! ! A14 A(7,9,11) 121.4117 -DE/DX = 0.0 ! ! A15 A(10,9,11) 117.3554 -DE/DX = 0.0 ! ! A16 A(9,11,12) 110.5943 -DE/DX = 0.0 ! ! A17 A(9,11,13) 110.5939 -DE/DX = 0.0 ! ! A18 A(9,11,14) 113.8882 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1868 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1371 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.137 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -59.2679 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 59.3114 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -179.9759 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 120.7337 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -120.687 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 0.0257 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 179.9982 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -0.0024 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -0.0035 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) 179.996 -DE/DX = 0.0 ! ! D11 D(1,7,9,10) -0.002 -DE/DX = 0.0 ! ! D12 D(1,7,9,11) 179.9998 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) 179.9974 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) -0.0008 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) 120.7079 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) -120.7109 -DE/DX = 0.0 ! ! D17 D(7,9,11,14) -0.0017 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -59.2903 -DE/DX = 0.0 ! ! D19 D(10,9,11,13) 59.2908 -DE/DX = 0.0 ! ! D20 D(10,9,11,14) -179.9999 -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_init||0,1|C,-1.4391733196,0.5326952935,-0.2379031908|H,-1.758961 2458,1.1622504687,-1.0584853586|C,-2.4585694225,-0.3576826903,0.377699 6976|H,-3.2983836142,0.2322502725,0.7753453826|H,-2.8727924912,-1.0485 411455,-0.3723356463|H,-2.0740370928,-0.9689933463,1.2025580954|N,-0.1 75528143,0.556319944,0.2036116094|H,0.0581313924,-0.0653257171,0.98352 75084|C,0.8097845888,1.3203958545,-0.2838649222|H,0.6369254789,2.00137 58853,-1.1075179023|C,2.1834797886,1.2683249655,0.2828385994|H,2.91058 58085,0.9775469379,-0.4905893944|H,2.4855125472,2.2582149671,0.6574521 194|H,2.2947245347,0.5609965302,1.1130689725||Version=EM64W-G09RevD.01 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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 09:06:51 2018.