Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26202/Gau-17192.inp -scrdir=/home/scan-user-1/run/26202/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 17193. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 15-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3646415.cx1/rwf ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Boat Ts Optimisation 1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 C 4 B10 1 A9 6 D8 0 H 11 B11 4 A10 1 D9 0 H 11 B12 4 A11 1 D10 0 C 6 B13 4 A12 1 D11 0 H 14 B14 6 A13 4 D12 0 H 14 B15 6 A14 4 D13 0 Variables: B1 1.0885 B2 1.08683 B3 1.33349 B4 1.09188 B5 3.87753 B6 1.09188 B7 1.33349 B8 1.0885 B9 1.08683 B10 1.50413 B11 1.09799 B12 1.09972 B13 1.50413 B14 1.09799 B15 1.09972 A1 116.47788 A2 121.86025 A3 118.96489 A4 132.90698 A5 103.94487 A6 132.90698 A7 121.66129 A8 121.86025 A9 125.31457 A10 109.75747 A11 109.77197 A12 21.61771 A13 109.75747 A14 109.77197 D1 -179.72613 D2 -0.39056 D3 -153.3301 D4 -24.21194 D5 180. D6 -26.95791 D7 153.3301 D8 -26.23554 D9 -3.96449 D10 -120.86589 D11 101.72969 D12 122.45596 D13 -120.64264 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 4 A6 5 D5 0 H 6 B8 1 A7 4 D6 0 H 6 B9 1 A8 4 D7 0 C 4 B10 6 A9 8 D8 0 H 4 B11 6 A10 7 D9 0 H 4 B12 6 A11 7 D10 0 C 6 B13 8 A12 1 D11 0 H 14 B14 6 A13 8 D12 0 H 14 B15 6 A14 8 D13 0 Variables: B1 1.09799 B2 1.09972 B3 1.50413 B4 1.09188 B5 2.54037 B6 1.09188 B7 1.50413 B8 2.14116 B9 2.14264 B10 1.33349 B11 2.11821 B12 2.11882 B13 1.33349 B14 1.0885 B15 1.08683 A1 106.64055 A2 109.75747 A3 115.71583 A4 90.25678 A5 96.36849 A6 21.61771 A7 54.64808 A8 54.15236 A9 132.90698 A10 109.06681 A11 153.89094 A12 125.31457 A13 121.66129 A14 121.86025 D1 118.84895 D2 -176.8366 D3 -89.47798 D4 0.32928 D5 54.05837 D6 -29.95328 D7 30.84126 D8 -101.72969 D9 12.10154 D10 50.59307 D11 118.49147 D12 0.72237 D13 -179.56563 Iteration 1 RMS(Cart)= 0.14972477 RMS(Int)= 0.66508792 Iteration 2 RMS(Cart)= 0.13991756 RMS(Int)= 0.58862489 Iteration 3 RMS(Cart)= 0.12305064 RMS(Int)= 0.51755203 Iteration 4 RMS(Cart)= 0.09571706 RMS(Int)= 0.45314233 Iteration 5 RMS(Cart)= 0.08228780 RMS(Int)= 0.39379900 Iteration 6 RMS(Cart)= 0.07590944 RMS(Int)= 0.33859645 Iteration 7 RMS(Cart)= 0.07173253 RMS(Int)= 0.28745095 Iteration 8 RMS(Cart)= 0.06800062 RMS(Int)= 0.24093143 Iteration 9 RMS(Cart)= 0.06373011 RMS(Int)= 0.20054233 Iteration 10 RMS(Cart)= 0.05740915 RMS(Int)= 0.16762944 Iteration 11 RMS(Cart)= 0.05163054 RMS(Int)= 0.14282480 Iteration 12 RMS(Cart)= 0.04115817 RMS(Int)= 0.12689439 Iteration 13 RMS(Cart)= 0.02789663 RMS(Int)= 0.11623740 Iteration 14 RMS(Cart)= 0.02755079 RMS(Int)= 0.10861395 Iteration 15 RMS(Cart)= 0.02658923 RMS(Int)= 0.10394019 Iteration 16 RMS(Cart)= 0.02495567 RMS(Int)= 0.10205655 Iteration 17 RMS(Cart)= 0.00726018 RMS(Int)= 0.10199014 Iteration 18 RMS(Cart)= 0.00041208 RMS(Int)= 0.10199277 Iteration 19 RMS(Cart)= 0.00012816 RMS(Int)= 0.10199259 Iteration 20 RMS(Cart)= 0.00004278 RMS(Int)= 0.10199218 Iteration 21 RMS(Cart)= 0.00001532 RMS(Int)= 0.10199193 Iteration 22 RMS(Cart)= 0.00000566 RMS(Int)= 0.10199182 Iteration 23 RMS(Cart)= 0.00000212 RMS(Int)= 0.10199177 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.10199175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.3801 1.3335 1.5041 estimate D2E/DX2 ! ! R4 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R5 R(4,11) 1.3801 1.5041 1.3335 estimate D2E/DX2 ! ! R6 R(6,7) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(6,8) 1.3801 1.3335 1.5041 estimate D2E/DX2 ! ! R8 R(6,14) 1.3801 1.5041 1.3335 estimate D2E/DX2 ! ! R9 R(8,9) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R10 R(8,10) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R11 R(11,12) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(11,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(11,14) 3.8116 1.5481 6.0191 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R16 R(1,8) 3.8116 6.0191 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.8264 116.4779 106.6405 estimate D2E/DX2 ! ! A2 A(2,1,4) 130.534 121.6613 109.7575 estimate D2E/DX2 ! ! A3 A(3,1,4) 112.219 121.8603 109.772 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.1193 118.9649 115.7158 estimate D2E/DX2 ! ! A5 A(1,4,11) 121.6942 125.3146 125.3146 estimate D2E/DX2 ! ! A6 A(5,4,11) 119.1193 115.7158 118.9649 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.1193 118.9649 115.7158 estimate D2E/DX2 ! ! A8 A(7,6,14) 119.1193 115.7158 118.9649 estimate D2E/DX2 ! ! A9 A(8,6,14) 121.6942 125.3146 125.3146 estimate D2E/DX2 ! ! A10 A(6,8,9) 130.534 121.6613 109.7575 estimate D2E/DX2 ! ! A11 A(6,8,10) 112.219 121.8603 109.772 estimate D2E/DX2 ! ! A12 A(9,8,10) 112.8264 116.4779 106.6405 estimate D2E/DX2 ! ! A13 A(4,11,12) 130.5341 109.7575 121.6613 estimate D2E/DX2 ! ! A14 A(4,11,13) 112.2189 109.772 121.8603 estimate D2E/DX2 ! ! A15 A(4,11,14) 55.1086 112.6646 28.155 estimate D2E/DX2 ! ! A16 A(12,11,13) 112.8263 106.6405 116.4779 estimate D2E/DX2 ! ! A17 A(12,11,14) 100.5213 109.6211 96.0156 estimate D2E/DX2 ! ! A18 A(13,11,14) 137.5786 108.1945 145.4387 estimate D2E/DX2 ! ! A19 A(6,14,11) 55.1086 112.6646 28.155 estimate D2E/DX2 ! ! A20 A(6,14,15) 130.5341 109.7575 121.6613 estimate D2E/DX2 ! ! A21 A(6,14,16) 112.2189 109.772 121.8603 estimate D2E/DX2 ! ! A22 A(11,14,15) 100.5213 109.6211 96.0156 estimate D2E/DX2 ! ! A23 A(11,14,16) 137.5786 108.1945 145.4387 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.8263 106.6405 116.4779 estimate D2E/DX2 ! ! A25 A(2,1,8) 100.5212 96.0156 109.6211 estimate D2E/DX2 ! ! A26 A(3,1,8) 137.5786 145.4387 108.1945 estimate D2E/DX2 ! ! A27 A(4,1,8) 55.1086 28.155 112.6646 estimate D2E/DX2 ! ! A28 A(1,8,6) 55.1086 28.155 112.6646 estimate D2E/DX2 ! ! A29 A(1,8,9) 100.5212 96.0156 109.6211 estimate D2E/DX2 ! ! A30 A(1,8,10) 137.5786 145.4387 108.1945 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.7471 179.8974 -176.8366 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 1.7577 0.7224 3.9645 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -27.0066 -0.3906 -59.9352 estimate D2E/DX2 ! ! D4 D(3,1,4,11) 156.0041 -179.5656 120.8659 estimate D2E/DX2 ! ! D5 D(1,4,11,12) -1.7577 -3.9645 -0.7224 estimate D2E/DX2 ! ! D6 D(1,4,11,13) -156.0041 -120.8659 179.5656 estimate D2E/DX2 ! ! D7 D(1,4,11,14) 70.5785 118.4915 26.2355 estimate D2E/DX2 ! ! D8 D(5,4,11,12) -178.7471 176.8366 -179.8974 estimate D2E/DX2 ! ! D9 D(5,4,11,13) 27.0066 59.9352 0.3906 estimate D2E/DX2 ! ! D10 D(5,4,11,14) -106.4108 -60.7074 -152.9395 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -178.7471 -179.8974 176.8366 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 27.0066 0.3906 59.9352 estimate D2E/DX2 ! ! D13 D(14,6,8,9) -1.7577 -0.7224 -3.9645 estimate D2E/DX2 ! ! D14 D(14,6,8,10) -156.0041 179.5656 -120.8659 estimate D2E/DX2 ! ! D15 D(7,6,14,11) 106.4108 60.7074 152.9395 estimate D2E/DX2 ! ! D16 D(7,6,14,15) 178.7471 -176.8366 179.8974 estimate D2E/DX2 ! ! D17 D(7,6,14,16) -27.0066 -59.9352 -0.3906 estimate D2E/DX2 ! ! D18 D(8,6,14,11) -70.5785 -118.4915 -26.2355 estimate D2E/DX2 ! ! D19 D(8,6,14,15) 1.7577 3.9645 0.7224 estimate D2E/DX2 ! ! D20 D(8,6,14,16) 156.0041 120.8659 -179.5656 estimate D2E/DX2 ! ! D21 D(4,11,14,6) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D22 D(4,11,14,15) 47.4401 57.4674 22.8302 estimate D2E/DX2 ! ! D23 D(4,11,14,16) -94.5737 -58.4575 -137.7774 estimate D2E/DX2 ! ! D24 D(12,11,14,6) -47.4401 -57.4674 -22.8302 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 37.9861 64.0751 19.3925 estimate D2E/DX2 ! ! D27 D(13,11,14,6) 94.5737 58.4575 137.7774 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -37.9861 -64.0751 -19.3925 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(8,1,4,5) 106.4108 152.9395 60.7074 estimate D2E/DX2 ! ! D31 D(8,1,4,11) -70.5785 -26.2355 -118.4915 estimate D2E/DX2 ! ! D32 D(2,1,8,6) 47.4402 22.8302 57.4674 estimate D2E/DX2 ! ! D33 D(2,1,8,9) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D34 D(2,1,8,10) -37.9861 -19.3925 -64.0751 estimate D2E/DX2 ! ! D35 D(3,1,8,6) -94.5737 -137.7774 -58.4575 estimate D2E/DX2 ! ! D36 D(3,1,8,9) 37.9861 19.3925 64.0751 estimate D2E/DX2 ! ! D37 D(3,1,8,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(4,1,8,6) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D39 D(4,1,8,9) -47.4402 -22.8302 -57.4674 estimate D2E/DX2 ! ! D40 D(4,1,8,10) 94.5737 137.7774 58.4575 estimate D2E/DX2 ! ! D41 D(7,6,8,1) -106.4108 -152.9395 -60.7074 estimate D2E/DX2 ! ! D42 D(14,6,8,1) 70.5785 26.2355 118.4915 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060265 0.337775 -0.058393 2 1 0 -0.968893 0.557750 1.008583 3 1 0 -0.132358 0.514488 -0.608853 4 6 0 -1.908823 -0.520437 -0.727797 5 1 0 -1.852974 -0.580871 -1.816575 6 6 0 -3.943051 1.780077 0.097001 7 1 0 -3.998900 1.840511 1.185778 8 6 0 -4.791609 0.921864 -0.572403 9 1 0 -4.882981 0.701890 -1.639379 10 1 0 -5.719516 0.745151 -0.021943 11 6 0 -2.866810 -1.258197 -0.062474 12 1 0 -3.099080 -1.324141 1.003770 13 1 0 -3.155186 -2.155996 -0.615682 14 6 0 -2.985065 2.517836 -0.568322 15 1 0 -2.752794 2.583781 -1.634566 16 1 0 -2.696688 3.415636 -0.015114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093240 0.000000 3 H 1.093273 1.821472 0.000000 4 C 1.380102 2.249660 2.059380 0.000000 5 H 2.136235 3.171683 2.370427 1.091883 0.000000 6 C 3.227203 3.342257 4.076926 3.179739 3.688396 7 H 3.527287 3.295120 4.464211 3.688396 4.413866 8 C 3.811600 4.152741 4.677168 3.227203 3.527287 9 H 4.152741 4.727850 4.864722 3.342257 3.295120 10 H 4.677168 4.864722 5.622633 4.076926 4.464211 11 C 2.410549 2.836708 3.304265 1.380102 2.136235 12 H 2.836710 2.842399 3.844808 2.249661 3.171683 13 H 3.304264 3.844806 4.033488 2.059379 2.370426 14 C 2.952549 3.223898 3.486112 3.227203 3.527286 15 H 3.223898 3.778008 3.492956 3.342258 3.295121 16 H 3.486112 3.492957 3.917266 4.076926 4.464211 6 7 8 9 10 6 C 0.000000 7 H 1.091883 0.000000 8 C 1.380102 2.136235 0.000000 9 H 2.249660 3.171683 1.093240 0.000000 10 H 2.059380 2.370427 1.093272 1.821472 0.000000 11 C 3.227203 3.527286 2.952549 3.223898 3.486112 12 H 3.342258 3.295121 3.223898 3.778008 3.492956 13 H 4.076926 4.464211 3.486112 3.492957 3.917266 14 C 1.380102 2.136235 2.410549 2.836708 3.304265 15 H 2.249661 3.171683 2.836710 2.842399 3.844808 16 H 2.059379 2.370426 3.304264 3.844806 4.033488 11 12 13 14 15 11 C 0.000000 12 H 1.093240 0.000000 13 H 1.093272 1.821471 0.000000 14 C 3.811600 4.152742 4.677168 0.000000 15 H 4.152742 4.727853 4.864723 1.093240 0.000000 16 H 4.677168 4.864723 5.622632 1.093273 1.821471 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865672 -0.292044 0.257005 2 1 0 1.957044 -0.072070 1.323981 3 1 0 2.793579 -0.115331 -0.293455 4 6 0 1.017114 -1.150257 -0.412399 5 1 0 1.072963 -1.210691 -1.501176 6 6 0 -1.017114 1.150257 0.412399 7 1 0 -1.072963 1.210691 1.501176 8 6 0 -1.865672 0.292044 -0.257005 9 1 0 -1.957044 0.072070 -1.323981 10 1 0 -2.793579 0.115331 0.293455 11 6 0 0.059128 -1.888017 0.252924 12 1 0 -0.173143 -1.953961 1.319168 13 1 0 -0.229249 -2.785816 -0.300284 14 6 0 -0.059128 1.888017 -0.252924 15 1 0 0.173143 1.953961 -1.319168 16 1 0 0.229249 2.785816 0.300284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4578414 2.4659559 1.8042203 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3929678692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.515179684 A.U. after 11 cycles Convg = 0.2007D-08 -V/T = 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17728 -11.17688 -11.17673 -11.17648 -11.17198 Alpha occ. eigenvalues -- -11.17169 -1.06881 -1.05463 -0.90930 -0.89505 Alpha occ. eigenvalues -- -0.74691 -0.74470 -0.63581 -0.63335 -0.60669 Alpha occ. eigenvalues -- -0.60134 -0.51612 -0.50728 -0.50100 -0.49562 Alpha occ. eigenvalues -- -0.43771 -0.34982 -0.21557 Alpha virt. eigenvalues -- 0.04939 0.19949 0.24927 0.28413 0.29075 Alpha virt. eigenvalues -- 0.31370 0.31565 0.32266 0.33739 0.37435 Alpha virt. eigenvalues -- 0.37771 0.39563 0.41656 0.52256 0.52655 Alpha virt. eigenvalues -- 0.58799 0.60201 0.86234 0.87576 0.92406 Alpha virt. eigenvalues -- 0.92453 0.96311 0.99022 1.03745 1.04135 Alpha virt. eigenvalues -- 1.05105 1.10482 1.10705 1.13834 1.14050 Alpha virt. eigenvalues -- 1.18230 1.23768 1.26765 1.29183 1.33035 Alpha virt. eigenvalues -- 1.33126 1.33225 1.37757 1.39035 1.39116 Alpha virt. eigenvalues -- 1.39817 1.48213 1.48258 1.57160 1.63124 Alpha virt. eigenvalues -- 1.67306 1.80676 1.80867 1.99655 2.08856 Alpha virt. eigenvalues -- 2.15231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282787 0.389671 0.384615 0.431714 -0.038205 -0.005320 2 H 0.389671 0.454709 -0.027874 -0.033562 0.001374 0.000056 3 H 0.384615 -0.027874 0.509031 -0.062459 -0.003153 0.000022 4 C 0.431714 -0.033562 -0.062459 5.207898 0.408533 -0.015691 5 H -0.038205 0.001374 -0.003153 0.408533 0.440360 0.000097 6 C -0.005320 0.000056 0.000022 -0.015691 0.000097 5.207898 7 H 0.000095 0.000088 0.000000 0.000097 0.000003 0.408533 8 C -0.003865 0.000054 -0.000006 -0.005320 0.000095 0.431714 9 H 0.000054 0.000001 0.000000 0.000056 0.000088 -0.033562 10 H -0.000006 0.000000 0.000000 0.000022 0.000000 -0.062459 11 C -0.111839 -0.000371 0.004033 0.431714 -0.038205 -0.005320 12 H -0.000371 0.000817 0.000013 -0.033562 0.001374 0.000056 13 H 0.004033 0.000013 -0.000137 -0.062459 -0.003153 0.000022 14 C 0.063153 -0.000946 0.000360 -0.005320 0.000095 0.431714 15 H -0.000946 0.000010 0.000014 0.000056 0.000088 -0.033562 16 H 0.000360 0.000014 -0.000001 0.000022 0.000000 -0.062459 7 8 9 10 11 12 1 C 0.000095 -0.003865 0.000054 -0.000006 -0.111839 -0.000371 2 H 0.000088 0.000054 0.000001 0.000000 -0.000371 0.000817 3 H 0.000000 -0.000006 0.000000 0.000000 0.004033 0.000013 4 C 0.000097 -0.005320 0.000056 0.000022 0.431714 -0.033562 5 H 0.000003 0.000095 0.000088 0.000000 -0.038205 0.001374 6 C 0.408533 0.431714 -0.033562 -0.062459 -0.005320 0.000056 7 H 0.440360 -0.038205 0.001374 -0.003153 0.000095 0.000088 8 C -0.038205 5.282787 0.389671 0.384615 0.063153 -0.000946 9 H 0.001374 0.389671 0.454709 -0.027874 -0.000946 0.000010 10 H -0.003153 0.384615 -0.027874 0.509031 0.000360 0.000014 11 C 0.000095 0.063153 -0.000946 0.000360 5.282787 0.389671 12 H 0.000088 -0.000946 0.000010 0.000014 0.389671 0.454709 13 H 0.000000 0.000360 0.000014 -0.000001 0.384615 -0.027874 14 C -0.038205 -0.111839 -0.000371 0.004033 -0.003865 0.000054 15 H 0.001374 -0.000371 0.000817 0.000013 0.000054 0.000001 16 H -0.003153 0.004033 0.000013 -0.000137 -0.000006 0.000000 13 14 15 16 1 C 0.004033 0.063153 -0.000946 0.000360 2 H 0.000013 -0.000946 0.000010 0.000014 3 H -0.000137 0.000360 0.000014 -0.000001 4 C -0.062459 -0.005320 0.000056 0.000022 5 H -0.003153 0.000095 0.000088 0.000000 6 C 0.000022 0.431714 -0.033562 -0.062459 7 H 0.000000 -0.038205 0.001374 -0.003153 8 C 0.000360 -0.111839 -0.000371 0.004033 9 H 0.000014 -0.000371 0.000817 0.000013 10 H -0.000001 0.004033 0.000013 -0.000137 11 C 0.384615 -0.003865 0.000054 -0.000006 12 H -0.027874 0.000054 0.000001 0.000000 13 H 0.509032 -0.000006 0.000000 0.000000 14 C -0.000006 5.282787 0.389671 0.384615 15 H 0.000000 0.389671 0.454709 -0.027874 16 H 0.000000 0.384615 -0.027874 0.509032 Mulliken atomic charges: 1 1 C -0.395928 2 H 0.215949 3 H 0.195542 4 C -0.261737 5 H 0.230611 6 C -0.261737 7 H 0.230611 8 C -0.395928 9 H 0.215949 10 H 0.195542 11 C -0.395928 12 H 0.215949 13 H 0.195542 14 C -0.395928 15 H 0.215949 16 H 0.195542 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015563 4 C -0.031126 6 C -0.031126 8 C 0.015563 11 C 0.015563 14 C 0.015563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 731.5921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1881 YY= -39.5012 ZZ= -34.9399 XY= 1.2476 XZ= -0.6027 YZ= 0.6742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3117 YY= -1.6248 ZZ= 2.9365 XY= 1.2476 XZ= -0.6027 YZ= 0.6742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.7072 YYYY= -463.3139 ZZZZ= -91.1522 XXXY= 70.6482 XXXZ= -5.2011 YYYX= 80.4549 YYYZ= 6.7869 ZZZX= -2.6012 ZZZY= 2.6698 XXYY= -174.0144 XXZZ= -84.4538 YYZZ= -89.6034 XXYZ= 4.6277 YYXZ= -5.2442 ZZXY= 20.6909 N-N= 2.113929678692D+02 E-N=-9.604650548643D+02 KE= 2.305903368807D+02 Symmetry AG KE= 1.140814158522D+02 Symmetry AU KE= 1.165089210284D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.021289484 0.018579075 -0.024006370 2 1 -0.013784684 -0.013043498 -0.014303639 3 1 -0.011027701 0.017017711 0.006031682 4 6 -0.006191251 0.006902611 0.041319685 5 1 0.006427680 -0.007314688 0.015216174 6 6 0.006191251 -0.006902611 -0.041319685 7 1 -0.006427680 0.007314688 -0.015216174 8 6 -0.021289484 -0.018579075 0.024006370 9 1 0.013784684 0.013043498 0.014303639 10 1 0.011027701 -0.017017711 -0.006031682 11 6 -0.021001452 -0.018782486 -0.024102116 12 1 0.014680023 0.012103385 -0.014239258 13 1 -0.015543451 0.013028320 0.006021441 14 6 0.021001452 0.018782486 0.024102116 15 1 -0.014680023 -0.012103385 0.014239258 16 1 0.015543451 -0.013028320 -0.006021441 ------------------------------------------------------------------- Cartesian Forces: Max 0.041319685 RMS 0.016948222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034035278 RMS 0.011670604 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00487 0.00988 0.01050 0.01882 0.02060 Eigenvalues --- 0.02062 0.02149 0.02170 0.02354 0.02354 Eigenvalues --- 0.02911 0.03324 0.03351 0.03476 0.06830 Eigenvalues --- 0.06998 0.10186 0.10312 0.10612 0.10796 Eigenvalues --- 0.11313 0.12127 0.13365 0.13525 0.15969 Eigenvalues --- 0.15977 0.16727 0.21573 0.34437 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34596 0.34596 0.43884 0.46073 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D29 D35 D40 D27 1 0.25940 0.25940 0.23466 0.23466 0.23466 D23 D36 D34 D28 D26 1 0.23466 0.22925 0.22925 0.22925 0.22925 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00130 0.00130 0.00000 0.01882 2 R2 0.00176 0.00176 -0.01842 0.00988 3 R3 0.03747 0.03747 0.00000 0.01050 4 R4 0.00000 0.00000 0.00000 0.00487 5 R5 -0.03747 -0.03747 0.00000 0.02060 6 R6 0.00000 0.00000 -0.01151 0.02062 7 R7 0.03747 0.03747 0.00000 0.02149 8 R8 -0.03747 -0.03747 0.00000 0.02170 9 R9 0.00130 0.00130 0.00585 0.02354 10 R10 0.00176 0.00176 0.00000 0.02354 11 R11 -0.00130 -0.00130 0.00994 0.02911 12 R12 -0.00176 -0.00176 0.00000 0.03324 13 R13 0.64203 0.64203 0.00000 0.03351 14 R14 -0.00130 -0.00130 0.00000 0.03476 15 R15 -0.00176 -0.00176 0.00000 0.06830 16 R16 -0.64203 -0.64203 0.01469 0.06998 17 A1 -0.00867 -0.00867 0.00000 0.10186 18 A2 -0.00426 -0.00426 0.00000 0.10312 19 A3 -0.01243 -0.01243 -0.00499 0.10612 20 A4 -0.00251 -0.00251 0.00000 0.10796 21 A5 0.00000 0.00000 0.00000 0.11313 22 A6 0.00251 0.00251 0.00000 0.12127 23 A7 -0.00251 -0.00251 -0.02074 0.13365 24 A8 0.00251 0.00251 0.00000 0.13525 25 A9 0.00000 0.00000 0.00000 0.15969 26 A10 -0.00426 -0.00426 0.00000 0.15977 27 A11 -0.01243 -0.01243 0.00000 0.16727 28 A12 -0.00867 -0.00867 0.03310 0.21573 29 A13 0.00426 0.00426 0.00000 0.34437 30 A14 0.01243 0.01243 0.00000 0.34437 31 A15 -0.08524 -0.08524 -0.00965 0.34437 32 A16 0.00867 0.00867 0.00000 0.34437 33 A17 0.00222 0.00222 0.00000 0.34441 34 A18 0.01813 0.01813 -0.00001 0.34441 35 A19 -0.08524 -0.08524 -0.01774 0.34441 36 A20 0.00426 0.00426 -0.00002 0.34441 37 A21 0.01243 0.01243 -0.00838 0.34596 38 A22 0.00222 0.00222 -0.00583 0.34596 39 A23 0.01813 0.01813 0.01065 0.43884 40 A24 0.00867 0.00867 0.00000 0.46073 41 A25 -0.00222 -0.00222 0.00000 0.49084 42 A26 -0.01813 -0.01813 0.00000 0.49084 43 A27 0.08524 0.08524 0.000001000.00000 44 A28 0.08524 0.08524 0.000001000.00000 45 A29 -0.00222 -0.00222 0.000001000.00000 46 A30 -0.01813 -0.01813 0.000001000.00000 47 D1 0.01189 0.01189 0.000001000.00000 48 D2 0.01182 0.01182 0.000001000.00000 49 D3 -0.06078 -0.06078 0.000001000.00000 50 D4 -0.06085 -0.06085 0.000001000.00000 51 D5 0.01182 0.01182 0.000001000.00000 52 D6 -0.06085 -0.06085 0.000001000.00000 53 D7 -0.08421 -0.08421 0.000001000.00000 54 D8 0.01189 0.01189 0.000001000.00000 55 D9 -0.06078 -0.06078 0.000001000.00000 56 D10 -0.08414 -0.08414 0.000001000.00000 57 D11 -0.01189 -0.01189 0.000001000.00000 58 D12 0.06078 0.06078 0.000001000.00000 59 D13 -0.01182 -0.01182 0.000001000.00000 60 D14 0.06085 0.06085 0.000001000.00000 61 D15 0.08414 0.08414 0.000001000.00000 62 D16 -0.01189 -0.01189 0.000001000.00000 63 D17 0.06078 0.06078 0.000001000.00000 64 D18 0.08421 0.08421 0.000001000.00000 65 D19 -0.01182 -0.01182 0.000001000.00000 66 D20 0.06085 0.06085 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03683 -0.03683 0.000001000.00000 69 D23 -0.09174 -0.09174 0.000001000.00000 70 D24 0.03683 0.03683 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.05492 -0.05492 0.000001000.00000 73 D27 0.09174 0.09174 0.000001000.00000 74 D28 0.05492 0.05492 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08414 -0.08414 0.000001000.00000 77 D31 -0.08421 -0.08421 0.000001000.00000 78 D32 0.03683 0.03683 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05492 -0.05492 0.000001000.00000 81 D35 0.09174 0.09174 0.000001000.00000 82 D36 0.05492 0.05492 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.03683 -0.03683 0.000001000.00000 86 D40 -0.09174 -0.09174 0.000001000.00000 87 D41 0.08414 0.08414 0.000001000.00000 88 D42 0.08421 0.08421 0.000001000.00000 RFO step: Lambda0=1.882011294D-02 Lambda=-2.60484224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.05082702 RMS(Int)= 0.00390486 Iteration 2 RMS(Cart)= 0.00593766 RMS(Int)= 0.00027079 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00027076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027076 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06593 -0.01774 0.00000 -0.00947 -0.00947 2.05646 R2 2.06599 -0.00965 0.00000 -0.00532 -0.00532 2.06067 R3 2.60801 0.01031 0.00000 -0.00267 -0.00309 2.60492 R4 2.06336 -0.01444 0.00000 -0.00751 -0.00751 2.05585 R5 2.60801 0.01031 0.00000 0.00916 0.00881 2.61682 R6 2.06336 -0.01444 0.00000 -0.00751 -0.00751 2.05585 R7 2.60801 0.01031 0.00000 -0.00267 -0.00309 2.60492 R8 2.60801 0.01031 0.00000 0.00916 0.00881 2.61682 R9 2.06593 -0.01774 0.00000 -0.00947 -0.00947 2.05646 R10 2.06599 -0.00965 0.00000 -0.00532 -0.00532 2.06067 R11 2.06593 -0.01774 0.00000 -0.00906 -0.00906 2.05687 R12 2.06599 -0.00965 0.00000 -0.00476 -0.00476 2.06123 R13 7.20288 -0.02465 0.00000 -0.23633 -0.23641 6.96647 R14 2.06593 -0.01774 0.00000 -0.00906 -0.00906 2.05687 R15 2.06599 -0.00965 0.00000 -0.00476 -0.00476 2.06123 R16 7.20288 -0.02465 0.00000 -0.03364 -0.03300 7.16988 A1 1.96919 0.00439 0.00000 0.00765 0.00758 1.97677 A2 2.27825 -0.01558 0.00000 -0.02165 -0.02188 2.25636 A3 1.95859 0.01476 0.00000 0.02566 0.02563 1.98422 A4 2.07902 -0.01708 0.00000 -0.01270 -0.01258 2.06644 A5 2.12396 0.03404 0.00000 0.02550 0.02512 2.14909 A6 2.07902 -0.01708 0.00000 -0.01350 -0.01335 2.06567 A7 2.07902 -0.01708 0.00000 -0.01270 -0.01258 2.06644 A8 2.07902 -0.01708 0.00000 -0.01350 -0.01335 2.06567 A9 2.12396 0.03404 0.00000 0.02550 0.02512 2.14909 A10 2.27825 -0.01558 0.00000 -0.02165 -0.02188 2.25636 A11 1.95859 0.01476 0.00000 0.02566 0.02563 1.98422 A12 1.96919 0.00439 0.00000 0.00765 0.00758 1.97677 A13 2.27825 -0.01558 0.00000 -0.02300 -0.02312 2.25513 A14 1.95859 0.01476 0.00000 0.02174 0.02242 1.98101 A15 0.96183 -0.01196 0.00000 0.00172 0.00100 0.96282 A16 1.96919 0.00439 0.00000 0.00491 0.00458 1.97378 A17 1.75443 -0.00525 0.00000 -0.00948 -0.00936 1.74507 A18 2.40120 0.00099 0.00000 -0.00841 -0.00835 2.39285 A19 0.96183 -0.01196 0.00000 0.00172 0.00100 0.96282 A20 2.27825 -0.01558 0.00000 -0.02300 -0.02312 2.25513 A21 1.95859 0.01476 0.00000 0.02174 0.02242 1.98101 A22 1.75443 -0.00525 0.00000 -0.00948 -0.00936 1.74507 A23 2.40120 0.00099 0.00000 -0.00841 -0.00835 2.39285 A24 1.96919 0.00439 0.00000 0.00491 0.00458 1.97378 A25 1.75443 -0.00525 0.00000 -0.00878 -0.00890 1.74553 A26 2.40120 0.00099 0.00000 -0.00269 -0.00256 2.39864 A27 0.96183 -0.01196 0.00000 -0.02519 -0.02543 0.93639 A28 0.96183 -0.01196 0.00000 -0.02519 -0.02543 0.93639 A29 1.75443 -0.00525 0.00000 -0.00878 -0.00890 1.74553 A30 2.40120 0.00099 0.00000 -0.00269 -0.00256 2.39864 D1 3.11972 -0.00292 0.00000 0.00092 0.00092 3.12065 D2 0.03068 0.00027 0.00000 0.01697 0.01716 0.04784 D3 -0.47135 0.00959 0.00000 0.03747 0.03746 -0.43389 D4 2.72278 0.01278 0.00000 0.05352 0.05370 2.77648 D5 -0.03068 -0.00027 0.00000 -0.02070 -0.02063 -0.05130 D6 -2.72278 -0.01278 0.00000 -0.03431 -0.03471 -2.75749 D7 1.23183 -0.00669 0.00000 -0.01138 -0.01192 1.21991 D8 -3.11972 0.00292 0.00000 -0.00467 -0.00442 -3.12414 D9 0.47135 -0.00959 0.00000 -0.01828 -0.01850 0.45285 D10 -1.85722 -0.00350 0.00000 0.00465 0.00429 -1.85293 D11 -3.11972 0.00292 0.00000 -0.00092 -0.00092 -3.12065 D12 0.47135 -0.00959 0.00000 -0.03747 -0.03746 0.43389 D13 -0.03068 -0.00027 0.00000 -0.01697 -0.01716 -0.04784 D14 -2.72278 -0.01278 0.00000 -0.05352 -0.05370 -2.77648 D15 1.85722 0.00350 0.00000 -0.00465 -0.00429 1.85293 D16 3.11972 -0.00292 0.00000 0.00467 0.00442 3.12414 D17 -0.47135 0.00959 0.00000 0.01828 0.01850 -0.45285 D18 -1.23183 0.00669 0.00000 0.01138 0.01192 -1.21991 D19 0.03068 0.00027 0.00000 0.02070 0.02063 0.05130 D20 2.72278 0.01278 0.00000 0.03431 0.03471 2.75749 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.82799 0.01122 0.00000 0.02273 0.02268 0.85066 D23 -1.65062 0.01020 0.00000 0.04509 0.04468 -1.60594 D24 -0.82799 -0.01122 0.00000 -0.02273 -0.02268 -0.85066 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.66298 -0.00102 0.00000 0.02236 0.02201 0.68499 D27 1.65062 -0.01020 0.00000 -0.04509 -0.04468 1.60594 D28 -0.66298 0.00102 0.00000 -0.02236 -0.02201 -0.68499 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.85722 0.00350 0.00000 0.02192 0.02158 1.87880 D31 -1.23183 0.00669 0.00000 0.03797 0.03782 -1.19401 D32 0.82799 0.01122 0.00000 0.01110 0.01088 0.83886 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.66298 0.00102 0.00000 -0.00502 -0.00510 -0.66809 D35 -1.65062 0.01020 0.00000 0.01613 0.01598 -1.63464 D36 0.66298 -0.00102 0.00000 0.00502 0.00510 0.66809 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.82799 -0.01122 0.00000 -0.01110 -0.01088 -0.83886 D40 1.65062 -0.01020 0.00000 -0.01613 -0.01598 1.63464 D41 -1.85722 -0.00350 0.00000 -0.02192 -0.02158 -1.87880 D42 1.23183 -0.00669 0.00000 -0.03797 -0.03782 1.19401 Item Value Threshold Converged? Maximum Force 0.034035 0.000450 NO RMS Force 0.011671 0.000300 NO Maximum Displacement 0.155175 0.001800 NO RMS Displacement 0.055969 0.001200 NO Predicted change in Energy=-1.881299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061851 0.380449 -0.066675 2 1 0 -0.982277 0.596852 0.996849 3 1 0 -0.143556 0.585674 -0.617781 4 6 0 -1.920654 -0.476542 -0.721040 5 1 0 -1.859129 -0.542628 -1.805195 6 6 0 -3.931220 1.736181 0.090243 7 1 0 -3.992745 1.802268 1.174399 8 6 0 -4.790023 0.879191 -0.564121 9 1 0 -4.869597 0.662788 -1.627645 10 1 0 -5.708319 0.673965 -0.013015 11 6 0 -2.909784 -1.197389 -0.073296 12 1 0 -3.139548 -1.249003 0.989372 13 1 0 -3.237301 -2.079438 -0.625080 14 6 0 -2.942090 2.457028 -0.557501 15 1 0 -2.712326 2.508643 -1.620168 16 1 0 -2.614573 3.339077 -0.005717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088231 0.000000 3 H 1.090459 1.819508 0.000000 4 C 1.378466 2.232457 2.072931 0.000000 5 H 2.123717 3.149403 2.371964 1.087909 0.000000 6 C 3.177407 3.288810 4.021364 3.097854 3.616521 7 H 3.485969 3.247687 4.416817 3.616521 4.350728 8 C 3.794136 4.124958 4.656039 3.177407 3.485969 9 H 4.124958 4.690797 4.833347 3.288810 3.247687 10 H 4.656039 4.833347 5.598225 4.021364 4.416817 11 C 2.429912 2.842497 3.335835 1.384764 2.128864 12 H 2.843796 2.839200 3.863283 2.237835 3.154052 13 H 3.330982 3.857241 4.083398 2.076546 2.377775 14 C 2.844010 3.117231 3.367105 3.110612 3.424542 15 H 3.109119 3.673798 3.361721 3.216598 3.173710 16 H 3.341878 3.345046 3.749904 3.943623 4.344705 6 7 8 9 10 6 C 0.000000 7 H 1.087909 0.000000 8 C 1.378466 2.123717 0.000000 9 H 2.232457 3.149403 1.088231 0.000000 10 H 2.072931 2.371964 1.090459 1.819508 0.000000 11 C 3.110612 3.424542 2.844010 3.117231 3.367105 12 H 3.216598 3.173710 3.109119 3.673798 3.361721 13 H 3.943623 4.344705 3.341878 3.345046 3.749904 14 C 1.384764 2.128864 2.429912 2.842497 3.335835 15 H 2.237835 3.154052 2.843796 2.839200 3.863283 16 H 2.076546 2.377775 3.330982 3.857241 4.083398 11 12 13 14 15 11 C 0.000000 12 H 1.088447 0.000000 13 H 1.090754 1.818139 0.000000 14 C 3.686497 4.020755 4.546564 0.000000 15 H 4.020755 4.594793 4.724012 1.088447 0.000000 16 H 4.546564 4.724012 5.489236 1.090754 1.818139 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864086 -0.249371 0.248723 2 1 0 1.943660 -0.032968 1.312247 3 1 0 2.782382 -0.044146 -0.302383 4 6 0 1.005283 -1.106362 -0.405641 5 1 0 1.066808 -1.172448 -1.489797 6 6 0 -1.005283 1.106362 0.405641 7 1 0 -1.066808 1.172448 1.489797 8 6 0 -1.864086 0.249371 -0.248723 9 1 0 -1.943660 0.032968 -1.312247 10 1 0 -2.782382 0.044146 0.302383 11 6 0 0.016153 -1.827208 0.242102 12 1 0 -0.213611 -1.878823 1.304770 13 1 0 -0.311364 -2.709258 -0.309682 14 6 0 -0.016153 1.827208 -0.242102 15 1 0 0.213611 1.878823 -1.304770 16 1 0 0.311364 2.709258 0.309682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4260109 2.6304416 1.8776080 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5194975764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.534183762 A.U. after 11 cycles Convg = 0.1858D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.012033989 0.018379015 -0.021152264 2 1 -0.011491867 -0.011704915 -0.011050164 3 1 -0.010693551 0.014365810 0.004887430 4 6 -0.006777515 0.000369635 0.036280569 5 1 0.005973688 -0.007258002 0.011763915 6 6 0.006777515 -0.000369635 -0.036280569 7 1 -0.005973688 0.007258002 -0.011763915 8 6 -0.012033989 -0.018379015 0.021152264 9 1 0.011491867 0.011704915 0.011050164 10 1 0.010693551 -0.014365810 -0.004887430 11 6 -0.016918245 -0.010460142 -0.023209874 12 1 0.013396908 0.009900382 -0.011028597 13 1 -0.012461630 0.012771882 0.004673131 14 6 0.016918245 0.010460142 0.023209874 15 1 -0.013396908 -0.009900382 0.011028597 16 1 0.012461630 -0.012771882 -0.004673131 ------------------------------------------------------------------- Cartesian Forces: Max 0.036280569 RMS 0.014330377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026636863 RMS 0.009858430 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.00062 0.00497 0.01039 0.01966 0.02077 Eigenvalues --- 0.02165 0.02183 0.02319 0.02355 0.02364 Eigenvalues --- 0.02891 0.03313 0.03323 0.03431 0.06789 Eigenvalues --- 0.06920 0.10155 0.10188 0.10520 0.10748 Eigenvalues --- 0.11463 0.12258 0.13301 0.13588 0.15953 Eigenvalues --- 0.15963 0.16884 0.21878 0.34389 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34482 0.34596 0.34638 0.43676 0.46118 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R16 D31 D42 D7 1 0.65252 0.64673 -0.11504 0.11504 0.11426 D18 D4 D14 D19 D5 1 -0.11426 -0.09750 0.09750 -0.09316 0.09316 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00124 -0.00124 -0.00327 0.01966 2 R2 0.00173 -0.00173 0.00000 0.00497 3 R3 0.03729 -0.03729 0.00000 0.01039 4 R4 -0.00005 0.00005 -0.01970 -0.00062 5 R5 -0.03751 0.03751 0.00000 0.02077 6 R6 -0.00005 0.00005 -0.00300 0.02165 7 R7 0.03729 -0.03729 0.00000 0.02183 8 R8 -0.03751 0.03751 -0.00242 0.02319 9 R9 0.00124 -0.00124 0.00000 0.02355 10 R10 0.00173 -0.00173 0.00825 0.02364 11 R11 -0.00136 0.00136 0.00849 0.02891 12 R12 -0.00180 0.00180 0.00000 0.03313 13 R13 0.64399 -0.64399 -0.00117 0.03323 14 R14 -0.00136 0.00136 0.00000 0.03431 15 R15 -0.00180 0.00180 0.00000 0.06789 16 R16 -0.64456 0.64456 0.01194 0.06920 17 A1 -0.00961 0.00961 0.00000 0.10155 18 A2 -0.00292 0.00292 -0.00149 0.10188 19 A3 -0.01008 0.01008 -0.00389 0.10520 20 A4 -0.00287 0.00287 0.00000 0.10748 21 A5 0.00170 -0.00170 0.00000 0.11463 22 A6 0.00113 -0.00113 0.00104 0.12258 23 A7 -0.00287 0.00287 -0.01706 0.13301 24 A8 0.00113 -0.00113 0.00000 0.13588 25 A9 0.00170 -0.00170 0.00000 0.15953 26 A10 -0.00292 0.00292 0.00003 0.15963 27 A11 -0.01008 0.01008 0.00000 0.16884 28 A12 -0.00961 0.00961 0.02692 0.21878 29 A13 0.00477 -0.00477 -0.01169 0.34389 30 A14 0.01023 -0.01023 -0.00010 0.34437 31 A15 -0.08515 0.08515 0.00000 0.34437 32 A16 0.00964 -0.00964 0.00000 0.34437 33 A17 0.00122 -0.00122 0.00005 0.34441 34 A18 0.01920 -0.01920 0.00000 0.34441 35 A19 -0.08515 0.08515 0.00000 0.34441 36 A20 0.00477 -0.00477 -0.00902 0.34482 37 A21 0.01023 -0.01023 0.00000 0.34596 38 A22 0.00122 -0.00122 -0.01122 0.34638 39 A23 0.01920 -0.01920 0.00803 0.43676 40 A24 0.00964 -0.00964 0.00246 0.46118 41 A25 -0.00151 0.00151 0.00000 0.49084 42 A26 -0.01737 0.01737 0.00000 0.49084 43 A27 0.08237 -0.08237 0.000001000.00000 44 A28 0.08237 -0.08237 0.000001000.00000 45 A29 -0.00151 0.00151 0.000001000.00000 46 A30 -0.01737 0.01737 0.000001000.00000 47 D1 0.01066 -0.01066 0.000001000.00000 48 D2 0.01133 -0.01133 0.000001000.00000 49 D3 -0.05964 0.05964 0.000001000.00000 50 D4 -0.05898 0.05898 0.000001000.00000 51 D5 0.01074 -0.01074 0.000001000.00000 52 D6 -0.06149 0.06149 0.000001000.00000 53 D7 -0.08297 0.08297 0.000001000.00000 54 D8 0.01155 -0.01155 0.000001000.00000 55 D9 -0.06068 0.06068 0.000001000.00000 56 D10 -0.08216 0.08216 0.000001000.00000 57 D11 -0.01066 0.01066 0.000001000.00000 58 D12 0.05964 -0.05964 0.000001000.00000 59 D13 -0.01133 0.01133 0.000001000.00000 60 D14 0.05898 -0.05898 0.000001000.00000 61 D15 0.08216 -0.08216 0.000001000.00000 62 D16 -0.01155 0.01155 0.000001000.00000 63 D17 0.06068 -0.06068 0.000001000.00000 64 D18 0.08297 -0.08297 0.000001000.00000 65 D19 -0.01074 0.01074 0.000001000.00000 66 D20 0.06149 -0.06149 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03718 0.03718 0.000001000.00000 69 D23 -0.09107 0.09107 0.000001000.00000 70 D24 0.03718 -0.03718 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.05389 0.05389 0.000001000.00000 73 D27 0.09107 -0.09107 0.000001000.00000 74 D28 0.05389 -0.05389 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08178 0.08178 0.000001000.00000 77 D31 -0.08112 0.08112 0.000001000.00000 78 D32 0.03748 -0.03748 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05330 0.05330 0.000001000.00000 81 D35 0.09078 -0.09078 0.000001000.00000 82 D36 0.05330 -0.05330 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.03748 0.03748 0.000001000.00000 86 D40 -0.09078 0.09078 0.000001000.00000 87 D41 0.08178 -0.08178 0.000001000.00000 88 D42 0.08112 -0.08112 0.000001000.00000 RFO step: Lambda0=2.019309093D-02 Lambda=-2.58904710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.03874307 RMS(Int)= 0.00208164 Iteration 2 RMS(Cart)= 0.00297674 RMS(Int)= 0.00011547 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00011546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011546 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 -0.01397 0.00000 -0.00111 -0.00111 2.05535 R2 2.06067 -0.00877 0.00000 -0.00143 -0.00143 2.05924 R3 2.60492 0.00942 0.00000 -0.01111 -0.01097 2.59395 R4 2.05585 -0.01094 0.00000 -0.00039 -0.00039 2.05546 R5 2.61682 0.00460 0.00000 0.01084 0.01093 2.62776 R6 2.05585 -0.01094 0.00000 -0.00039 -0.00039 2.05546 R7 2.60492 0.00942 0.00000 -0.01111 -0.01097 2.59395 R8 2.61682 0.00460 0.00000 0.01084 0.01093 2.62776 R9 2.05646 -0.01397 0.00000 -0.00111 -0.00111 2.05535 R10 2.06067 -0.00877 0.00000 -0.00143 -0.00143 2.05924 R11 2.05687 -0.01406 0.00000 -0.00033 -0.00033 2.05654 R12 2.06123 -0.00895 0.00000 -0.00040 -0.00040 2.06083 R13 6.96647 -0.02346 0.00000 -0.22009 -0.22022 6.74625 R14 2.05687 -0.01406 0.00000 -0.00033 -0.00033 2.05654 R15 2.06123 -0.00895 0.00000 -0.00040 -0.00040 2.06083 R16 7.16988 -0.02608 0.00000 0.16185 0.16180 7.33168 A1 1.97677 0.00438 0.00000 0.00425 0.00426 1.98102 A2 2.25636 -0.01351 0.00000 -0.00195 -0.00218 2.25419 A3 1.98422 0.01193 0.00000 0.00510 0.00505 1.98926 A4 2.06644 -0.01331 0.00000 0.00007 0.00001 2.06646 A5 2.14909 0.02664 0.00000 0.00116 0.00127 2.15036 A6 2.06567 -0.01348 0.00000 -0.00140 -0.00146 2.06422 A7 2.06644 -0.01331 0.00000 0.00007 0.00001 2.06646 A8 2.06567 -0.01348 0.00000 -0.00140 -0.00146 2.06422 A9 2.14909 0.02664 0.00000 0.00116 0.00127 2.15036 A10 2.25636 -0.01351 0.00000 -0.00195 -0.00218 2.25419 A11 1.98422 0.01193 0.00000 0.00510 0.00505 1.98926 A12 1.97677 0.00438 0.00000 0.00425 0.00426 1.98102 A13 2.25513 -0.01351 0.00000 -0.00424 -0.00446 2.25067 A14 1.98101 0.01223 0.00000 -0.00110 -0.00102 1.97999 A15 0.96282 -0.00996 0.00000 0.02369 0.02389 0.98671 A16 1.97378 0.00437 0.00000 -0.00134 -0.00141 1.97237 A17 1.74507 -0.00538 0.00000 -0.00165 -0.00153 1.74354 A18 2.39285 0.00123 0.00000 -0.00598 -0.00624 2.38661 A19 0.96282 -0.00996 0.00000 0.02369 0.02389 0.98671 A20 2.25513 -0.01351 0.00000 -0.00424 -0.00446 2.25067 A21 1.98101 0.01223 0.00000 -0.00110 -0.00102 1.97999 A22 1.74507 -0.00538 0.00000 -0.00165 -0.00153 1.74354 A23 2.39285 0.00123 0.00000 -0.00598 -0.00624 2.38661 A24 1.97378 0.00437 0.00000 -0.00134 -0.00141 1.97237 A25 1.74553 -0.00480 0.00000 -0.00097 -0.00099 1.74454 A26 2.39864 0.00037 0.00000 0.00478 0.00457 2.40322 A27 0.93639 -0.00969 0.00000 -0.02588 -0.02554 0.91085 A28 0.93639 -0.00969 0.00000 -0.02588 -0.02554 0.91085 A29 1.74553 -0.00480 0.00000 -0.00097 -0.00099 1.74454 A30 2.39864 0.00037 0.00000 0.00478 0.00457 2.40322 D1 3.12065 -0.00216 0.00000 -0.00204 -0.00193 3.11872 D2 0.04784 0.00108 0.00000 0.00105 0.00111 0.04895 D3 -0.43389 0.00826 0.00000 0.02143 0.02133 -0.41256 D4 2.77648 0.01151 0.00000 0.02452 0.02437 2.80085 D5 -0.05130 -0.00124 0.00000 -0.00775 -0.00769 -0.05899 D6 -2.75749 -0.01210 0.00000 0.01134 0.01146 -2.74603 D7 1.21991 -0.00736 0.00000 0.01905 0.01908 1.23899 D8 -3.12414 0.00199 0.00000 -0.00471 -0.00471 -3.12885 D9 0.45285 -0.00886 0.00000 0.01438 0.01444 0.46729 D10 -1.85293 -0.00413 0.00000 0.02209 0.02205 -1.83087 D11 -3.12065 0.00216 0.00000 0.00204 0.00193 -3.11872 D12 0.43389 -0.00826 0.00000 -0.02143 -0.02133 0.41256 D13 -0.04784 -0.00108 0.00000 -0.00105 -0.00111 -0.04895 D14 -2.77648 -0.01151 0.00000 -0.02452 -0.02437 -2.80085 D15 1.85293 0.00413 0.00000 -0.02209 -0.02205 1.83087 D16 3.12414 -0.00199 0.00000 0.00471 0.00471 3.12885 D17 -0.45285 0.00886 0.00000 -0.01438 -0.01444 -0.46729 D18 -1.21991 0.00736 0.00000 -0.01905 -0.01908 -1.23899 D19 0.05130 0.00124 0.00000 0.00775 0.00769 0.05899 D20 2.75749 0.01210 0.00000 -0.01134 -0.01146 2.74603 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.85066 0.00933 0.00000 0.01305 0.01297 0.86363 D23 -1.60594 0.00820 0.00000 0.02867 0.02862 -1.57733 D24 -0.85066 -0.00933 0.00000 -0.01305 -0.01297 -0.86363 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.68499 -0.00112 0.00000 0.01562 0.01565 0.70064 D27 1.60594 -0.00820 0.00000 -0.02867 -0.02862 1.57733 D28 -0.68499 0.00112 0.00000 -0.01562 -0.01565 -0.70064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.87880 0.00239 0.00000 0.02639 0.02639 1.90519 D31 -1.19401 0.00563 0.00000 0.02948 0.02943 -1.16458 D32 0.83886 0.00963 0.00000 -0.00922 -0.00939 0.82947 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.66809 0.00086 0.00000 0.01550 0.01535 -0.65274 D35 -1.63464 0.00877 0.00000 -0.02472 -0.02474 -1.65938 D36 0.66809 -0.00086 0.00000 -0.01550 -0.01535 0.65274 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -0.83886 -0.00963 0.00000 0.00922 0.00939 -0.82947 D40 1.63464 -0.00877 0.00000 0.02472 0.02474 1.65938 D41 -1.87880 -0.00239 0.00000 -0.02639 -0.02639 -1.90519 D42 1.19401 -0.00563 0.00000 -0.02948 -0.02943 1.16458 Item Value Threshold Converged? Maximum Force 0.026637 0.000450 NO RMS Force 0.009858 0.000300 NO Maximum Displacement 0.119044 0.001800 NO RMS Displacement 0.040886 0.001200 NO Predicted change in Energy=-1.001346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018405 0.380686 -0.065629 2 1 0 -0.938769 0.592886 0.998136 3 1 0 -0.100522 0.579351 -0.618322 4 6 0 -1.896371 -0.446149 -0.721156 5 1 0 -1.833376 -0.512583 -1.805000 6 6 0 -3.955503 1.705789 0.090359 7 1 0 -4.018498 1.772223 1.174203 8 6 0 -4.833469 0.878953 -0.565167 9 1 0 -4.913105 0.666753 -1.628933 10 1 0 -5.751353 0.680289 -0.012474 11 6 0 -2.915385 -1.139131 -0.076941 12 1 0 -3.145345 -1.186008 0.985724 13 1 0 -3.258032 -2.016656 -0.626329 14 6 0 -2.936489 2.398770 -0.553856 15 1 0 -2.706530 2.445648 -1.616521 16 1 0 -2.593842 3.276295 -0.004467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087643 0.000000 3 H 1.089700 1.820928 0.000000 4 C 1.372660 2.225435 2.070580 0.000000 5 H 2.118376 3.143240 2.367131 1.087704 0.000000 6 C 3.225953 3.341152 4.078232 3.086976 3.607906 7 H 3.531872 3.302509 4.470641 3.607906 4.344047 8 C 3.879758 4.206476 4.742718 3.225953 3.531872 9 H 4.206476 4.764693 4.918326 3.341152 3.302509 10 H 4.742718 4.918326 5.684112 4.078232 4.470641 11 C 2.430741 2.839487 3.342114 1.390549 2.132954 12 H 2.843193 2.834360 3.867868 2.240706 3.156407 13 H 3.328297 3.850660 4.087687 2.080770 2.383515 14 C 2.826672 3.108180 3.370038 3.033711 3.355324 15 H 3.085303 3.659800 3.357193 3.133772 3.090154 16 H 3.297013 3.308348 3.723839 3.854439 4.263312 6 7 8 9 10 6 C 0.000000 7 H 1.087704 0.000000 8 C 1.372660 2.118376 0.000000 9 H 2.225435 3.143240 1.087643 0.000000 10 H 2.070580 2.367131 1.089700 1.820928 0.000000 11 C 3.033711 3.355324 2.826672 3.108180 3.370038 12 H 3.133772 3.090154 3.085303 3.659800 3.357193 13 H 3.854439 4.263312 3.297013 3.308348 3.723839 14 C 1.390549 2.132954 2.430741 2.839487 3.342114 15 H 2.240706 3.156407 2.843193 2.834360 3.867868 16 H 2.080770 2.383515 3.328297 3.850660 4.087687 11 12 13 14 15 11 C 0.000000 12 H 1.088272 0.000000 13 H 1.090544 1.816973 0.000000 14 C 3.569963 3.906989 4.427711 0.000000 15 H 3.906989 4.489227 4.603996 1.088272 0.000000 16 H 4.427711 4.603996 5.370586 1.090544 1.816973 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.907532 -0.249133 0.249769 2 1 0 1.987168 -0.036933 1.313534 3 1 0 2.825415 -0.050469 -0.302924 4 6 0 1.029566 -1.075969 -0.405758 5 1 0 1.092561 -1.142403 -1.489601 6 6 0 -1.029566 1.075969 0.405758 7 1 0 -1.092561 1.142403 1.489601 8 6 0 -1.907532 0.249133 -0.249769 9 1 0 -1.987168 0.036933 -1.313534 10 1 0 -2.825415 0.050469 0.302924 11 6 0 0.010552 -1.768950 0.238458 12 1 0 -0.219407 -1.815828 1.301123 13 1 0 -0.332095 -2.646475 -0.310931 14 6 0 -0.010552 1.768950 -0.238458 15 1 0 0.219407 1.815828 -1.301123 16 1 0 0.332095 2.646475 0.310931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4747365 2.6393660 1.8903908 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9714879297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.535135897 A.U. after 10 cycles Convg = 0.5211D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011192814 0.020811733 -0.018934712 2 1 -0.011201343 -0.011201344 -0.010803098 3 1 -0.010009292 0.014402970 0.005023915 4 6 -0.013472603 -0.005482524 0.035302858 5 1 0.005465891 -0.007522564 0.011549759 6 6 0.013472603 0.005482524 -0.035302858 7 1 -0.005465891 0.007522564 -0.011549759 8 6 -0.011192814 -0.020811733 0.018934712 9 1 0.011201343 0.011201344 0.010803098 10 1 0.010009292 -0.014402970 -0.005023915 11 6 -0.014124360 -0.011284831 -0.024681342 12 1 0.013464198 0.009535800 -0.010859494 13 1 -0.011674120 0.012784180 0.004447136 14 6 0.014124360 0.011284831 0.024681342 15 1 -0.013464198 -0.009535800 0.010859494 16 1 0.011674120 -0.012784180 -0.004447136 ------------------------------------------------------------------- Cartesian Forces: Max 0.035302858 RMS 0.014348094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028108958 RMS 0.009779015 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.00369 0.00499 0.01036 0.01929 0.02007 Eigenvalues --- 0.02078 0.02264 0.02322 0.02356 0.02422 Eigenvalues --- 0.02845 0.03217 0.03354 0.03516 0.06787 Eigenvalues --- 0.06930 0.10024 0.10185 0.10685 0.10739 Eigenvalues --- 0.11458 0.12241 0.13355 0.13626 0.15950 Eigenvalues --- 0.15961 0.16908 0.21750 0.34400 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34475 0.34596 0.34627 0.43588 0.46140 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R16 D31 D42 D7 1 0.65662 0.64170 -0.11781 0.11781 0.11619 D18 D4 D14 D19 D5 1 -0.11619 -0.09862 0.09862 -0.09582 0.09582 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00111 -0.00111 -0.00966 0.01929 2 R2 0.00165 -0.00165 0.00000 0.00499 3 R3 0.03685 -0.03685 0.00000 0.01036 4 R4 -0.00015 0.00015 -0.01902 0.00369 5 R5 -0.03747 0.03747 0.00000 0.02007 6 R6 -0.00015 0.00015 -0.00474 0.02078 7 R7 0.03685 -0.03685 0.00000 0.02264 8 R8 -0.03747 0.03747 0.00364 0.02322 9 R9 0.00111 -0.00111 0.00000 0.02356 10 R10 0.00165 -0.00165 0.00736 0.02422 11 R11 -0.00148 0.00148 0.00785 0.02845 12 R12 -0.00187 0.00187 0.00000 0.03217 13 R13 0.64268 -0.64268 -0.00263 0.03354 14 R14 -0.00148 0.00148 0.00000 0.03516 15 R15 -0.00187 0.00187 0.00000 0.06787 16 R16 -0.64541 0.64541 0.01171 0.06930 17 A1 -0.00971 0.00971 -0.00246 0.10024 18 A2 -0.00123 0.00123 0.00000 0.10185 19 A3 -0.00971 0.00971 -0.00335 0.10685 20 A4 -0.00442 0.00442 0.00000 0.10739 21 A5 0.00485 -0.00485 0.00000 0.11458 22 A6 -0.00056 0.00056 0.00286 0.12241 23 A7 -0.00442 0.00442 -0.01688 0.13355 24 A8 -0.00056 0.00056 0.00000 0.13626 25 A9 0.00485 -0.00485 0.00000 0.15950 26 A10 -0.00123 0.00123 -0.00012 0.15961 27 A11 -0.00971 0.00971 0.00000 0.16908 28 A12 -0.00971 0.00971 0.02614 0.21750 29 A13 0.00645 -0.00645 -0.01153 0.34400 30 A14 0.01025 -0.01025 -0.00032 0.34437 31 A15 -0.08771 0.08771 0.00000 0.34437 32 A16 0.00984 -0.00984 0.00000 0.34437 33 A17 0.00047 -0.00047 0.00020 0.34441 34 A18 0.02128 -0.02128 0.00000 0.34441 35 A19 -0.08771 0.08771 0.00000 0.34441 36 A20 0.00645 -0.00645 -0.00934 0.34475 37 A21 0.01025 -0.01025 0.00000 0.34596 38 A22 0.00047 -0.00047 -0.01031 0.34627 39 A23 0.02128 -0.02128 0.00742 0.43588 40 A24 0.00984 -0.00984 0.00695 0.46140 41 A25 -0.00137 0.00137 0.00000 0.49084 42 A26 -0.01601 0.01601 0.00000 0.49084 43 A27 0.07960 -0.07960 0.000001000.00000 44 A28 0.07960 -0.07960 0.000001000.00000 45 A29 -0.00137 0.00137 0.000001000.00000 46 A30 -0.01601 0.01601 0.000001000.00000 47 D1 0.00962 -0.00962 0.000001000.00000 48 D2 0.01173 -0.01173 0.000001000.00000 49 D3 -0.05864 0.05864 0.000001000.00000 50 D4 -0.05653 0.05653 0.000001000.00000 51 D5 0.00988 -0.00988 0.000001000.00000 52 D6 -0.06402 0.06402 0.000001000.00000 53 D7 -0.08511 0.08511 0.000001000.00000 54 D8 0.01214 -0.01214 0.000001000.00000 55 D9 -0.06177 0.06177 0.000001000.00000 56 D10 -0.08285 0.08285 0.000001000.00000 57 D11 -0.00962 0.00962 0.000001000.00000 58 D12 0.05864 -0.05864 0.000001000.00000 59 D13 -0.01173 0.01173 0.000001000.00000 60 D14 0.05653 -0.05653 0.000001000.00000 61 D15 0.08285 -0.08285 0.000001000.00000 62 D16 -0.01214 0.01214 0.000001000.00000 63 D17 0.06177 -0.06177 0.000001000.00000 64 D18 0.08511 -0.08511 0.000001000.00000 65 D19 -0.00988 0.00988 0.000001000.00000 66 D20 0.06402 -0.06402 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03710 0.03710 0.000001000.00000 69 D23 -0.09136 0.09136 0.000001000.00000 70 D24 0.03710 -0.03710 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.05426 0.05426 0.000001000.00000 73 D27 0.09136 -0.09136 0.000001000.00000 74 D28 0.05426 -0.05426 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08167 0.08167 0.000001000.00000 77 D31 -0.07956 0.07956 0.000001000.00000 78 D32 0.03806 -0.03806 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05253 0.05253 0.000001000.00000 81 D35 0.09059 -0.09059 0.000001000.00000 82 D36 0.05253 -0.05253 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.03806 0.03806 0.000001000.00000 86 D40 -0.09059 0.09059 0.000001000.00000 87 D41 0.08167 -0.08167 0.000001000.00000 88 D42 0.07956 -0.07956 0.000001000.00000 RFO step: Lambda0=2.329103005D-02 Lambda=-2.37852817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.119 Iteration 1 RMS(Cart)= 0.03713276 RMS(Int)= 0.00383620 Iteration 2 RMS(Cart)= 0.00568852 RMS(Int)= 0.00011958 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00011952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011952 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 -0.01357 0.00000 -0.00228 -0.00228 2.05307 R2 2.05924 -0.00835 0.00000 -0.00232 -0.00232 2.05692 R3 2.59395 0.01383 0.00000 -0.00971 -0.00960 2.58436 R4 2.05546 -0.01073 0.00000 -0.00124 -0.00124 2.05422 R5 2.62776 0.00001 0.00000 0.00993 0.00996 2.63772 R6 2.05546 -0.01073 0.00000 -0.00124 -0.00124 2.05422 R7 2.59395 0.01383 0.00000 -0.00971 -0.00960 2.58436 R8 2.62776 0.00001 0.00000 0.00993 0.00996 2.63772 R9 2.05535 -0.01357 0.00000 -0.00228 -0.00228 2.05307 R10 2.05924 -0.00835 0.00000 -0.00232 -0.00232 2.05692 R11 2.05654 -0.01386 0.00000 -0.00153 -0.00153 2.05501 R12 2.06083 -0.00886 0.00000 -0.00137 -0.00137 2.05946 R13 6.74625 -0.02020 0.00000 -0.23736 -0.23750 6.50876 R14 2.05654 -0.01386 0.00000 -0.00153 -0.00153 2.05501 R15 2.06083 -0.00886 0.00000 -0.00137 -0.00137 2.05946 R16 7.33168 -0.02811 0.00000 0.13282 0.13284 7.46452 A1 1.98102 0.00427 0.00000 0.00539 0.00542 1.98644 A2 2.25419 -0.01323 0.00000 -0.00602 -0.00624 2.24795 A3 1.98926 0.01144 0.00000 0.00824 0.00812 1.99738 A4 2.06646 -0.01271 0.00000 -0.00081 -0.00085 2.06560 A5 2.15036 0.02574 0.00000 0.00335 0.00344 2.15380 A6 2.06422 -0.01318 0.00000 -0.00288 -0.00293 2.06128 A7 2.06646 -0.01271 0.00000 -0.00081 -0.00085 2.06560 A8 2.06422 -0.01318 0.00000 -0.00288 -0.00293 2.06128 A9 2.15036 0.02574 0.00000 0.00335 0.00344 2.15380 A10 2.25419 -0.01323 0.00000 -0.00602 -0.00624 2.24795 A11 1.98926 0.01144 0.00000 0.00824 0.00812 1.99738 A12 1.98102 0.00427 0.00000 0.00539 0.00542 1.98644 A13 2.25067 -0.01325 0.00000 -0.00839 -0.00859 2.24208 A14 1.97999 0.01230 0.00000 0.00232 0.00250 1.98249 A15 0.98671 -0.01009 0.00000 0.02189 0.02199 1.00871 A16 1.97237 0.00422 0.00000 0.00006 -0.00005 1.97232 A17 1.74354 -0.00590 0.00000 -0.00307 -0.00288 1.74066 A18 2.38661 0.00221 0.00000 -0.00687 -0.00714 2.37947 A19 0.98671 -0.01009 0.00000 0.02189 0.02199 1.00871 A20 2.25067 -0.01325 0.00000 -0.00839 -0.00859 2.24208 A21 1.97999 0.01230 0.00000 0.00232 0.00250 1.98249 A22 1.74354 -0.00590 0.00000 -0.00307 -0.00288 1.74066 A23 2.38661 0.00221 0.00000 -0.00687 -0.00714 2.37947 A24 1.97237 0.00422 0.00000 0.00006 -0.00005 1.97232 A25 1.74454 -0.00424 0.00000 -0.00285 -0.00292 1.74162 A26 2.40322 -0.00028 0.00000 0.00343 0.00330 2.40652 A27 0.91085 -0.00927 0.00000 -0.02574 -0.02540 0.88545 A28 0.91085 -0.00927 0.00000 -0.02574 -0.02540 0.88545 A29 1.74454 -0.00424 0.00000 -0.00285 -0.00292 1.74162 A30 2.40322 -0.00028 0.00000 0.00343 0.00330 2.40652 D1 3.11872 -0.00223 0.00000 -0.00066 -0.00051 3.11821 D2 0.04895 0.00098 0.00000 0.00507 0.00519 0.05413 D3 -0.41256 0.00751 0.00000 0.02530 0.02521 -0.38735 D4 2.80085 0.01072 0.00000 0.03104 0.03090 2.83175 D5 -0.05899 -0.00143 0.00000 -0.01167 -0.01156 -0.07056 D6 -2.74603 -0.01239 0.00000 0.00401 0.00410 -2.74194 D7 1.23899 -0.00897 0.00000 0.01358 0.01355 1.25254 D8 -3.12885 0.00176 0.00000 -0.00602 -0.00596 -3.13482 D9 0.46729 -0.00919 0.00000 0.00966 0.00970 0.47699 D10 -1.83087 -0.00578 0.00000 0.01922 0.01915 -1.81173 D11 -3.11872 0.00223 0.00000 0.00066 0.00051 -3.11821 D12 0.41256 -0.00751 0.00000 -0.02530 -0.02521 0.38735 D13 -0.04895 -0.00098 0.00000 -0.00507 -0.00519 -0.05413 D14 -2.80085 -0.01072 0.00000 -0.03104 -0.03090 -2.83175 D15 1.83087 0.00578 0.00000 -0.01922 -0.01915 1.81173 D16 3.12885 -0.00176 0.00000 0.00602 0.00596 3.13482 D17 -0.46729 0.00919 0.00000 -0.00966 -0.00970 -0.47699 D18 -1.23899 0.00897 0.00000 -0.01358 -0.01355 -1.25254 D19 0.05899 0.00143 0.00000 0.01167 0.01156 0.07056 D20 2.74603 0.01239 0.00000 -0.00401 -0.00410 2.74194 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.86363 0.00886 0.00000 0.01558 0.01554 0.87917 D23 -1.57733 0.00750 0.00000 0.03167 0.03158 -1.54574 D24 -0.86363 -0.00886 0.00000 -0.01558 -0.01554 -0.87917 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.70064 -0.00136 0.00000 0.01609 0.01604 0.71668 D27 1.57733 -0.00750 0.00000 -0.03167 -0.03158 1.54574 D28 -0.70064 0.00136 0.00000 -0.01609 -0.01604 -0.71668 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.90519 0.00080 0.00000 0.02724 0.02721 1.93240 D31 -1.16458 0.00401 0.00000 0.03297 0.03290 -1.13168 D32 0.82947 0.00972 0.00000 -0.00656 -0.00678 0.82270 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.65274 0.00059 0.00000 0.01239 0.01220 -0.64054 D35 -1.65938 0.00913 0.00000 -0.01896 -0.01897 -1.67836 D36 0.65274 -0.00059 0.00000 -0.01239 -0.01220 0.64054 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.82947 -0.00972 0.00000 0.00656 0.00678 -0.82270 D40 1.65938 -0.00913 0.00000 0.01896 0.01897 1.67836 D41 -1.90519 -0.00080 0.00000 -0.02724 -0.02721 -1.93240 D42 1.16458 -0.00401 0.00000 -0.03297 -0.03290 1.13168 Item Value Threshold Converged? Maximum Force 0.028109 0.000450 NO RMS Force 0.009779 0.000300 NO Maximum Displacement 0.131971 0.001800 NO RMS Displacement 0.041705 0.001200 NO Predicted change in Energy=-1.978468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981904 0.386608 -0.065769 2 1 0 -0.905052 0.593080 0.998098 3 1 0 -0.065784 0.584614 -0.619206 4 6 0 -1.877209 -0.413022 -0.720978 5 1 0 -1.812389 -0.481051 -1.803957 6 6 0 -3.974665 1.672662 0.090182 7 1 0 -4.039485 1.740690 1.173161 8 6 0 -4.869970 0.873031 -0.565027 9 1 0 -4.946822 0.666560 -1.628895 10 1 0 -5.786091 0.675026 -0.011590 11 6 0 -2.926025 -1.076447 -0.082101 12 1 0 -3.153445 -1.116687 0.980553 13 1 0 -3.288724 -1.946820 -0.628549 14 6 0 -2.925849 2.336087 -0.548695 15 1 0 -2.698430 2.376327 -1.611350 16 1 0 -2.563150 3.206459 -0.002247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086439 0.000000 3 H 1.088474 1.822119 0.000000 4 C 1.367582 2.216429 2.070483 0.000000 5 H 2.112780 3.135049 2.364298 1.087048 0.000000 6 C 3.261115 3.378214 4.119033 3.067145 3.591891 7 H 3.566131 3.342503 4.509922 3.591891 4.331203 8 C 3.950054 4.271102 4.813141 3.261115 3.566131 9 H 4.271102 4.821037 4.985050 3.378214 3.342503 10 H 4.813141 4.985050 5.753197 4.119033 4.509922 11 C 2.433188 2.835222 3.350908 1.395819 2.135292 12 H 2.840823 2.824692 3.871344 2.240342 3.155307 13 H 3.329118 3.844342 4.098242 2.086493 2.389482 14 C 2.795104 3.084520 3.354490 2.947359 3.278985 15 H 3.048649 3.633922 3.335477 3.040992 2.997795 16 H 3.233564 3.252650 3.673085 3.753363 4.172233 6 7 8 9 10 6 C 0.000000 7 H 1.087048 0.000000 8 C 1.367582 2.112780 0.000000 9 H 2.216429 3.135049 1.086439 0.000000 10 H 2.070483 2.364298 1.088474 1.822119 0.000000 11 C 2.947359 3.278985 2.795104 3.084520 3.354490 12 H 3.040992 2.997795 3.048649 3.633922 3.335477 13 H 3.753363 4.172233 3.233564 3.252650 3.673085 14 C 1.395819 2.135292 2.433188 2.835222 3.350908 15 H 2.240342 3.155307 2.840823 2.824692 3.871344 16 H 2.086493 2.389482 3.329118 3.844342 4.098242 11 12 13 14 15 11 C 0.000000 12 H 1.087462 0.000000 13 H 1.089819 1.815663 0.000000 14 C 3.444285 3.783127 4.298993 0.000000 15 H 3.783127 4.373345 4.472576 1.087462 0.000000 16 H 4.298993 4.472576 5.241660 1.089819 1.815663 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944033 -0.243211 0.249629 2 1 0 2.020885 -0.036740 1.313496 3 1 0 2.860153 -0.045206 -0.303808 4 6 0 1.048728 -1.042842 -0.405580 5 1 0 1.113548 -1.110871 -1.488559 6 6 0 -1.048728 1.042842 0.405580 7 1 0 -1.113548 1.110871 1.488559 8 6 0 -1.944033 0.243211 -0.249629 9 1 0 -2.020885 0.036740 -1.313496 10 1 0 -2.860153 0.045206 0.303808 11 6 0 -0.000088 -1.706267 0.233297 12 1 0 -0.227508 -1.746507 1.295951 13 1 0 -0.362787 -2.576639 -0.313151 14 6 0 0.000088 1.706267 -0.233297 15 1 0 0.227508 1.746507 -1.295951 16 1 0 0.362787 2.576639 0.313151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679089 2.6545927 1.9134492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8059239998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.537018720 A.U. after 10 cycles Convg = 0.4219D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.009350431 0.022711929 -0.016516965 2 1 -0.010548285 -0.010477710 -0.010151393 3 1 -0.009193980 0.013965485 0.004988735 4 6 -0.019633420 -0.011088751 0.033291342 5 1 0.004970483 -0.007608668 0.010930183 6 6 0.019633420 0.011088751 -0.033291342 7 1 -0.004970483 0.007608668 -0.010930183 8 6 -0.009350431 -0.022711929 0.016516965 9 1 0.010548285 0.010477710 0.010151393 10 1 0.009193980 -0.013965485 -0.004988735 11 6 -0.011103941 -0.012274668 -0.025545548 12 1 0.013164373 0.008850991 -0.010311255 13 1 -0.010426725 0.012417995 0.004150911 14 6 0.011103941 0.012274668 0.025545548 15 1 -0.013164373 -0.008850991 0.010311255 16 1 0.010426725 -0.012417995 -0.004150911 ------------------------------------------------------------------- Cartesian Forces: Max 0.033291342 RMS 0.014271316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029866780 RMS 0.009532971 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00501 0.00547 0.01031 0.01945 0.02019 Eigenvalues --- 0.02020 0.02321 0.02351 0.02358 0.02515 Eigenvalues --- 0.02794 0.03119 0.03399 0.03598 0.06774 Eigenvalues --- 0.06941 0.09841 0.10230 0.10716 0.10841 Eigenvalues --- 0.11453 0.12214 0.13427 0.13697 0.15943 Eigenvalues --- 0.15956 0.16958 0.21684 0.34400 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34476 0.34596 0.34628 0.43437 0.46191 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D35 D40 D29 D36 1 0.27339 0.24588 0.24588 0.24424 0.24042 D34 D27 D23 D38 D26 1 0.24042 0.22083 0.22083 0.21838 0.21697 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00093 -0.00093 -0.01651 0.02019 2 R2 0.00152 -0.00152 -0.01775 0.00547 3 R3 0.03623 -0.03623 0.00000 0.01031 4 R4 -0.00028 0.00028 0.00000 0.01945 5 R5 -0.03721 0.03721 0.00000 0.00501 6 R6 -0.00028 0.00028 -0.00489 0.02020 7 R7 0.03623 -0.03623 0.00400 0.02321 8 R8 -0.03721 0.03721 0.00000 0.02351 9 R9 0.00093 -0.00093 0.00000 0.02358 10 R10 0.00152 -0.00152 0.00689 0.02515 11 R11 -0.00166 0.00166 0.00708 0.02794 12 R12 -0.00200 0.00200 0.00000 0.03119 13 R13 0.63981 -0.63981 -0.00335 0.03399 14 R14 -0.00166 0.00166 0.00000 0.03598 15 R15 -0.00200 0.00200 0.00000 0.06774 16 R16 -0.64744 0.64744 0.01090 0.06941 17 A1 -0.00989 0.00989 -0.00256 0.09841 18 A2 0.00019 -0.00019 0.00000 0.10230 19 A3 -0.00890 0.00890 0.00000 0.10716 20 A4 -0.00583 0.00583 -0.00299 0.10841 21 A5 0.00785 -0.00785 0.00000 0.11453 22 A6 -0.00225 0.00225 -0.00424 0.12214 23 A7 -0.00583 0.00583 -0.01604 0.13427 24 A8 -0.00225 0.00225 0.00000 0.13697 25 A9 0.00785 -0.00785 0.00000 0.15943 26 A10 0.00019 -0.00019 -0.00027 0.15956 27 A11 -0.00890 0.00890 0.00000 0.16958 28 A12 -0.00989 0.00989 0.02459 0.21684 29 A13 0.00786 -0.00786 -0.01085 0.34400 30 A14 0.01019 -0.01019 -0.00045 0.34437 31 A15 -0.09028 0.09028 0.00000 0.34437 32 A16 0.01027 -0.01027 0.00000 0.34437 33 A17 -0.00078 0.00078 0.00029 0.34441 34 A18 0.02368 -0.02368 0.00000 0.34441 35 A19 -0.09028 0.09028 0.00000 0.34441 36 A20 0.00786 -0.00786 -0.00878 0.34476 37 A21 0.01019 -0.01019 0.00000 0.34596 38 A22 -0.00078 0.00078 -0.00979 0.34628 39 A23 0.02368 -0.02368 0.00643 0.43437 40 A24 0.01027 -0.01027 0.01099 0.46191 41 A25 -0.00093 0.00093 0.00000 0.49084 42 A26 -0.01512 0.01512 0.00000 0.49084 43 A27 0.07669 -0.07669 0.000001000.00000 44 A28 0.07669 -0.07669 0.000001000.00000 45 A29 -0.00093 0.00093 0.000001000.00000 46 A30 -0.01512 0.01512 0.000001000.00000 47 D1 0.00844 -0.00844 0.000001000.00000 48 D2 0.01215 -0.01215 0.000001000.00000 49 D3 -0.05747 0.05747 0.000001000.00000 50 D4 -0.05377 0.05377 0.000001000.00000 51 D5 0.00859 -0.00859 0.000001000.00000 52 D6 -0.06696 0.06696 0.000001000.00000 53 D7 -0.08764 0.08764 0.000001000.00000 54 D8 0.01243 -0.01243 0.000001000.00000 55 D9 -0.06311 0.06311 0.000001000.00000 56 D10 -0.08380 0.08380 0.000001000.00000 57 D11 -0.00844 0.00844 0.000001000.00000 58 D12 0.05747 -0.05747 0.000001000.00000 59 D13 -0.01215 0.01215 0.000001000.00000 60 D14 0.05377 -0.05377 0.000001000.00000 61 D15 0.08380 -0.08380 0.000001000.00000 62 D16 -0.01243 0.01243 0.000001000.00000 63 D17 0.06311 -0.06311 0.000001000.00000 64 D18 0.08764 -0.08764 0.000001000.00000 65 D19 -0.00859 0.00859 0.000001000.00000 66 D20 0.06696 -0.06696 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03709 0.03709 0.000001000.00000 69 D23 -0.09149 0.09149 0.000001000.00000 70 D24 0.03709 -0.03709 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.05440 0.05440 0.000001000.00000 73 D27 0.09149 -0.09149 0.000001000.00000 74 D28 0.05440 -0.05440 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08163 0.08163 0.000001000.00000 77 D31 -0.07793 0.07793 0.000001000.00000 78 D32 0.03899 -0.03899 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05163 0.05163 0.000001000.00000 81 D35 0.09063 -0.09063 0.000001000.00000 82 D36 0.05163 -0.05163 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.03899 0.03899 0.000001000.00000 86 D40 -0.09063 0.09063 0.000001000.00000 87 D41 0.08163 -0.08163 0.000001000.00000 88 D42 0.07793 -0.07793 0.000001000.00000 RFO step: Lambda0=2.944736753D-02 Lambda=-2.16457532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.156 Iteration 1 RMS(Cart)= 0.03625443 RMS(Int)= 0.00458290 Iteration 2 RMS(Cart)= 0.00684556 RMS(Int)= 0.00012256 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00012244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012244 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05307 -0.01268 0.00000 -0.00264 -0.00264 2.05043 R2 2.05692 -0.00773 0.00000 -0.00270 -0.00270 2.05422 R3 2.58436 0.01757 0.00000 -0.00832 -0.00822 2.57614 R4 2.05422 -0.01012 0.00000 -0.00150 -0.00150 2.05273 R5 2.63772 -0.00459 0.00000 0.00852 0.00851 2.64623 R6 2.05422 -0.01012 0.00000 -0.00150 -0.00150 2.05273 R7 2.58436 0.01757 0.00000 -0.00832 -0.00822 2.57614 R8 2.63772 -0.00459 0.00000 0.00852 0.00851 2.64623 R9 2.05307 -0.01268 0.00000 -0.00264 -0.00264 2.05043 R10 2.05692 -0.00773 0.00000 -0.00270 -0.00270 2.05422 R11 2.05501 -0.01316 0.00000 -0.00197 -0.00197 2.05304 R12 2.05946 -0.00853 0.00000 -0.00186 -0.00186 2.05760 R13 6.50876 -0.01578 0.00000 -0.24473 -0.24484 6.26391 R14 2.05501 -0.01316 0.00000 -0.00197 -0.00197 2.05304 R15 2.05946 -0.00853 0.00000 -0.00186 -0.00186 2.05760 R16 7.46452 -0.02987 0.00000 0.11656 0.11659 7.58111 A1 1.98644 0.00411 0.00000 0.00614 0.00618 1.99262 A2 2.24795 -0.01257 0.00000 -0.00800 -0.00820 2.23974 A3 1.99738 0.01056 0.00000 0.00897 0.00884 2.00622 A4 2.06560 -0.01167 0.00000 -0.00084 -0.00088 2.06472 A5 2.15380 0.02373 0.00000 0.00344 0.00352 2.15731 A6 2.06128 -0.01223 0.00000 -0.00305 -0.00311 2.05818 A7 2.06560 -0.01167 0.00000 -0.00084 -0.00088 2.06472 A8 2.06128 -0.01223 0.00000 -0.00305 -0.00311 2.05818 A9 2.15380 0.02373 0.00000 0.00344 0.00352 2.15731 A10 2.24795 -0.01257 0.00000 -0.00800 -0.00820 2.23974 A11 1.99738 0.01056 0.00000 0.00897 0.00884 2.00622 A12 1.98644 0.00411 0.00000 0.00614 0.00618 1.99262 A13 2.24208 -0.01264 0.00000 -0.01060 -0.01078 2.23130 A14 1.98249 0.01197 0.00000 0.00397 0.00418 1.98667 A15 1.00871 -0.00990 0.00000 0.02132 0.02138 1.03008 A16 1.97232 0.00399 0.00000 0.00064 0.00051 1.97283 A17 1.74066 -0.00637 0.00000 -0.00374 -0.00351 1.73716 A18 2.37947 0.00325 0.00000 -0.00707 -0.00736 2.37210 A19 1.00871 -0.00990 0.00000 0.02132 0.02138 1.03008 A20 2.24208 -0.01264 0.00000 -0.01060 -0.01078 2.23130 A21 1.98249 0.01197 0.00000 0.00397 0.00418 1.98667 A22 1.74066 -0.00637 0.00000 -0.00374 -0.00351 1.73716 A23 2.37947 0.00325 0.00000 -0.00707 -0.00736 2.37210 A24 1.97232 0.00399 0.00000 0.00064 0.00051 1.97283 A25 1.74162 -0.00371 0.00000 -0.00402 -0.00412 1.73749 A26 2.40652 -0.00085 0.00000 0.00279 0.00271 2.40923 A27 0.88545 -0.00847 0.00000 -0.02463 -0.02432 0.86112 A28 0.88545 -0.00847 0.00000 -0.02463 -0.02432 0.86112 A29 1.74162 -0.00371 0.00000 -0.00402 -0.00412 1.73749 A30 2.40652 -0.00085 0.00000 0.00279 0.00271 2.40923 D1 3.11821 -0.00216 0.00000 0.00074 0.00091 3.11913 D2 0.05413 0.00097 0.00000 0.00785 0.00800 0.06213 D3 -0.38735 0.00659 0.00000 0.02685 0.02676 -0.36059 D4 2.83175 0.00972 0.00000 0.03396 0.03385 2.86560 D5 -0.07056 -0.00168 0.00000 -0.01413 -0.01400 -0.08456 D6 -2.74194 -0.01229 0.00000 0.00047 0.00055 -2.74138 D7 1.25254 -0.01040 0.00000 0.01001 0.00998 1.26251 D8 -3.13482 0.00142 0.00000 -0.00713 -0.00703 3.14134 D9 0.47699 -0.00919 0.00000 0.00747 0.00752 0.48451 D10 -1.81173 -0.00730 0.00000 0.01701 0.01694 -1.79478 D11 -3.11821 0.00216 0.00000 -0.00074 -0.00091 -3.11913 D12 0.38735 -0.00659 0.00000 -0.02685 -0.02676 0.36059 D13 -0.05413 -0.00097 0.00000 -0.00785 -0.00800 -0.06213 D14 -2.83175 -0.00972 0.00000 -0.03396 -0.03385 -2.86560 D15 1.81173 0.00730 0.00000 -0.01701 -0.01694 1.79478 D16 3.13482 -0.00142 0.00000 0.00713 0.00703 -3.14134 D17 -0.47699 0.00919 0.00000 -0.00747 -0.00752 -0.48451 D18 -1.25254 0.01040 0.00000 -0.01001 -0.00998 -1.26251 D19 0.07056 0.00168 0.00000 0.01413 0.01400 0.08456 D20 2.74194 0.01229 0.00000 -0.00047 -0.00055 2.74138 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.87917 0.00814 0.00000 0.01677 0.01675 0.89592 D23 -1.54574 0.00659 0.00000 0.03251 0.03242 -1.51333 D24 -0.87917 -0.00814 0.00000 -0.01677 -0.01675 -0.89592 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.71668 -0.00155 0.00000 0.01574 0.01567 0.73235 D27 1.54574 -0.00659 0.00000 -0.03251 -0.03242 1.51333 D28 -0.71668 0.00155 0.00000 -0.01574 -0.01567 -0.73235 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.93240 -0.00065 0.00000 0.02769 0.02768 1.96008 D31 -1.13168 0.00248 0.00000 0.03480 0.03476 -1.09692 D32 0.82270 0.00954 0.00000 -0.00558 -0.00581 0.81688 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.64054 0.00029 0.00000 0.01081 0.01061 -0.62993 D35 -1.67836 0.00925 0.00000 -0.01639 -0.01642 -1.69478 D36 0.64054 -0.00029 0.00000 -0.01081 -0.01061 0.62993 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.82270 -0.00954 0.00000 0.00558 0.00581 -0.81688 D40 1.67836 -0.00925 0.00000 0.01639 0.01642 1.69478 D41 -1.93240 0.00065 0.00000 -0.02769 -0.02768 -1.96008 D42 1.13168 -0.00248 0.00000 -0.03480 -0.03476 1.09692 Item Value Threshold Converged? Maximum Force 0.029867 0.000450 NO RMS Force 0.009533 0.000300 NO Maximum Displacement 0.138197 0.001800 NO RMS Displacement 0.041998 0.001200 NO Predicted change in Energy=-1.138614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949548 0.394526 -0.066280 2 1 0 -0.877175 0.594191 0.997772 3 1 0 -0.035594 0.594449 -0.619799 4 6 0 -1.860691 -0.379679 -0.721129 5 1 0 -1.793799 -0.450074 -1.803036 6 6 0 -3.991183 1.639318 0.090333 7 1 0 -4.058076 1.709714 1.172240 8 6 0 -4.902326 0.865113 -0.564516 9 1 0 -4.974700 0.665449 -1.628569 10 1 0 -5.816281 0.665190 -0.010997 11 6 0 -2.938022 -1.011846 -0.088179 12 1 0 -3.160647 -1.044722 0.974680 13 1 0 -3.322952 -1.873689 -0.630966 14 6 0 -2.913853 2.271485 -0.542618 15 1 0 -2.691227 2.304362 -1.605477 16 1 0 -2.528922 3.133328 0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085040 0.000000 3 H 1.087044 1.823402 0.000000 4 C 1.363232 2.206886 2.071273 0.000000 5 H 2.107707 3.126534 2.362702 1.086256 0.000000 6 C 3.290225 3.407754 4.152436 3.045293 3.574759 7 H 3.595357 3.375346 4.542640 3.574759 4.317858 8 C 4.011752 4.326198 4.874567 3.290225 3.595357 9 H 4.326198 4.867490 5.041570 3.407754 3.375346 10 H 4.874567 5.041570 5.813087 4.152436 4.542640 11 C 2.435650 2.829440 3.359597 1.400322 2.136719 12 H 2.836194 2.810839 3.872364 2.237842 3.152394 13 H 3.331173 3.837323 4.110785 2.092463 2.395566 14 C 2.758327 3.055188 3.332084 2.858266 3.201572 15 H 3.008329 3.604494 3.308738 2.945493 2.903674 16 H 3.162258 3.189154 3.612057 3.648016 4.078324 6 7 8 9 10 6 C 0.000000 7 H 1.086256 0.000000 8 C 1.363232 2.107707 0.000000 9 H 2.206886 3.126534 1.085040 0.000000 10 H 2.071273 2.362702 1.087044 1.823402 0.000000 11 C 2.858266 3.201572 2.758327 3.055188 3.332084 12 H 2.945493 2.903674 3.008329 3.604494 3.308738 13 H 3.648016 4.078324 3.162258 3.189154 3.612057 14 C 1.400322 2.136719 2.435650 2.829440 3.359597 15 H 2.237842 3.152394 2.836194 2.810839 3.872364 16 H 2.092463 2.395566 3.331173 3.837323 4.110785 11 12 13 14 15 11 C 0.000000 12 H 1.086422 0.000000 13 H 1.088836 1.814285 0.000000 14 C 3.314719 3.655179 4.166250 0.000000 15 H 3.655179 4.253695 4.336456 1.086422 0.000000 16 H 4.166250 4.336456 5.108721 1.088836 1.814285 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976389 -0.235294 0.249118 2 1 0 2.048763 -0.035629 1.313170 3 1 0 2.890343 -0.035371 -0.304401 4 6 0 1.065246 -1.009498 -0.405731 5 1 0 1.132138 -1.079894 -1.487638 6 6 0 -1.065246 1.009498 0.405731 7 1 0 -1.132138 1.079894 1.487638 8 6 0 -1.976389 0.235294 -0.249118 9 1 0 -2.048763 0.035629 -1.313170 10 1 0 -2.890343 0.035371 0.304401 11 6 0 -0.012084 -1.641665 0.227219 12 1 0 -0.234710 -1.674542 1.290078 13 1 0 -0.397015 -2.503509 -0.315568 14 6 0 0.012084 1.641665 -0.227219 15 1 0 0.234710 1.674542 -1.290078 16 1 0 0.397015 2.503509 0.315568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7079366 2.6632227 1.9406431 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8463871348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.538010020 A.U. after 10 cycles Convg = 0.8462D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007112044 0.024103241 -0.014130370 2 1 -0.009735117 -0.009644143 -0.009371977 3 1 -0.008279032 0.013334181 0.004898438 4 6 -0.025349301 -0.016176027 0.030758187 5 1 0.004498867 -0.007558029 0.010191048 6 6 0.025349301 0.016176027 -0.030758187 7 1 -0.004498867 0.007558029 -0.010191048 8 6 -0.007112044 -0.024103241 0.014130370 9 1 0.009735117 0.009644143 0.009371977 10 1 0.008279032 -0.013334181 -0.004898438 11 6 -0.008127301 -0.014522058 -0.025964165 12 1 0.012629741 0.008048711 -0.009641469 13 1 -0.008939685 0.011701012 0.003882597 14 6 0.008127301 0.014522058 0.025964165 15 1 -0.012629741 -0.008048711 0.009641469 16 1 0.008939685 -0.011701012 -0.003882597 ------------------------------------------------------------------- Cartesian Forces: Max 0.030758187 RMS 0.014301724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031342937 RMS 0.009269588 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00450 0.00505 0.01026 0.01889 0.01927 Eigenvalues --- 0.02191 0.02356 0.02358 0.02447 0.02669 Eigenvalues --- 0.02740 0.03022 0.03462 0.03679 0.06755 Eigenvalues --- 0.06984 0.09715 0.10289 0.10686 0.10988 Eigenvalues --- 0.11442 0.12179 0.13521 0.13788 0.15935 Eigenvalues --- 0.15950 0.17020 0.21613 0.34401 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34477 0.34596 0.34628 0.43247 0.46505 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R13 D18 D7 D20 1 0.86209 0.28045 -0.14357 0.14357 -0.11856 D6 D27 D23 D2 D13 1 0.11856 -0.09897 0.09897 -0.08574 0.08574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00070 -0.00193 -0.03889 0.00450 2 R2 0.00134 0.00435 0.00000 0.00505 3 R3 0.03548 0.00864 0.00000 0.01026 4 R4 -0.00045 -0.00364 0.00000 0.01889 5 R5 -0.03682 0.01212 -0.00976 0.01927 6 R6 -0.00045 -0.00364 -0.00070 0.02191 7 R7 0.03548 0.00864 0.00000 0.02356 8 R8 -0.03682 0.01212 0.01181 0.02358 9 R9 0.00070 -0.00193 0.00000 0.02447 10 R10 0.00134 0.00435 0.00954 0.02669 11 R11 -0.00190 -0.00200 0.01163 0.02740 12 R12 -0.00219 0.00439 0.00000 0.03022 13 R13 0.63484 0.28045 -0.00822 0.03462 14 R14 -0.00190 -0.00200 0.00000 0.03679 15 R15 -0.00219 0.00439 0.00000 0.06755 16 R16 -0.65079 0.86209 0.01856 0.06984 17 A1 -0.01004 -0.00562 -0.00364 0.09715 18 A2 0.00127 0.00646 0.00000 0.10289 19 A3 -0.00785 0.00467 0.00000 0.10686 20 A4 -0.00712 -0.00635 -0.00586 0.10988 21 A5 0.01064 0.01643 0.00000 0.11442 22 A6 -0.00388 -0.00480 -0.01049 0.12179 23 A7 -0.00712 -0.00635 -0.03054 0.13521 24 A8 -0.00388 -0.00480 0.00000 0.13788 25 A9 0.01064 0.01643 0.00000 0.15935 26 A10 0.00127 0.00646 -0.00074 0.15950 27 A11 -0.00785 0.00467 0.00000 0.17020 28 A12 -0.01004 -0.00562 0.04518 0.21613 29 A13 0.00900 -0.00227 -0.01997 0.34401 30 A14 0.01030 0.01286 -0.00116 0.34437 31 A15 -0.09305 0.06799 0.00000 0.34437 32 A16 0.01085 -0.02369 0.00000 0.34437 33 A17 -0.00244 -0.00148 0.00080 0.34441 34 A18 0.02638 -0.02078 0.00000 0.34441 35 A19 -0.09305 0.06799 0.00000 0.34441 36 A20 0.00900 -0.00227 -0.01634 0.34477 37 A21 0.01030 0.01286 0.00000 0.34596 38 A22 -0.00244 -0.00148 -0.01818 0.34628 39 A23 0.02638 -0.02078 0.01043 0.43247 40 A24 0.01085 -0.02369 0.03060 0.46505 41 A25 -0.00035 0.01256 0.00000 0.49084 42 A26 -0.01458 -0.00440 0.00000 0.49084 43 A27 0.07371 -0.02261 0.000001000.00000 44 A28 0.07371 -0.02261 0.000001000.00000 45 A29 -0.00035 0.01256 0.000001000.00000 46 A30 -0.01458 -0.00440 0.000001000.00000 47 D1 0.00724 -0.01094 0.000001000.00000 48 D2 0.01273 -0.08574 0.000001000.00000 49 D3 -0.05608 0.00820 0.000001000.00000 50 D4 -0.05059 -0.06659 0.000001000.00000 51 D5 0.00685 0.08052 0.000001000.00000 52 D6 -0.07045 0.11856 0.000001000.00000 53 D7 -0.09078 0.14357 0.000001000.00000 54 D8 0.01248 0.00606 0.000001000.00000 55 D9 -0.06482 0.04410 0.000001000.00000 56 D10 -0.08516 0.06911 0.000001000.00000 57 D11 -0.00724 0.01094 0.000001000.00000 58 D12 0.05608 -0.00820 0.000001000.00000 59 D13 -0.01273 0.08574 0.000001000.00000 60 D14 0.05059 0.06659 0.000001000.00000 61 D15 0.08516 -0.06911 0.000001000.00000 62 D16 -0.01248 -0.00606 0.000001000.00000 63 D17 0.06482 -0.04410 0.000001000.00000 64 D18 0.09078 -0.14357 0.000001000.00000 65 D19 -0.00685 -0.08052 0.000001000.00000 66 D20 0.07045 -0.11856 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03701 0.01982 0.000001000.00000 69 D23 -0.09147 0.09897 0.000001000.00000 70 D24 0.03701 -0.01982 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.05446 0.07915 0.000001000.00000 73 D27 0.09147 -0.09897 0.000001000.00000 74 D28 0.05446 -0.07915 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08174 0.00262 0.000001000.00000 77 D31 -0.07625 -0.07217 0.000001000.00000 78 D32 0.04025 -0.00950 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05073 0.00543 0.000001000.00000 81 D35 0.09099 -0.01493 0.000001000.00000 82 D36 0.05073 -0.00543 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.04025 0.00950 0.000001000.00000 86 D40 -0.09099 0.01493 0.000001000.00000 87 D41 0.08174 -0.00262 0.000001000.00000 88 D42 0.07625 0.07217 0.000001000.00000 RFO step: Lambda0=4.120477090D-02 Lambda=-3.21805815D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.03509255 RMS(Int)= 0.00321083 Iteration 2 RMS(Cart)= 0.00500339 RMS(Int)= 0.00014021 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00014018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014018 ClnCor: largest displacement from symmetrization is 3.18D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05043 -0.01161 0.00000 -0.00813 -0.00813 2.04230 R2 2.05422 -0.00700 0.00000 -0.00379 -0.00379 2.05043 R3 2.57614 0.02077 0.00000 0.01315 0.01308 2.58922 R4 2.05273 -0.00938 0.00000 -0.00696 -0.00696 2.04577 R5 2.64623 -0.00897 0.00000 -0.00165 -0.00171 2.64452 R6 2.05273 -0.00938 0.00000 -0.00696 -0.00696 2.04577 R7 2.57614 0.02077 0.00000 0.01315 0.01308 2.58922 R8 2.64623 -0.00897 0.00000 -0.00165 -0.00171 2.64452 R9 2.05043 -0.01161 0.00000 -0.00813 -0.00813 2.04230 R10 2.05422 -0.00700 0.00000 -0.00379 -0.00379 2.05043 R11 2.05304 -0.01226 0.00000 -0.00857 -0.00857 2.04447 R12 2.05760 -0.00804 0.00000 -0.00447 -0.00447 2.05313 R13 6.26391 -0.00977 0.00000 0.09395 0.09395 6.35786 R14 2.05304 -0.01226 0.00000 -0.00857 -0.00857 2.04447 R15 2.05760 -0.00804 0.00000 -0.00447 -0.00447 2.05313 R16 7.58111 -0.03134 0.00000 0.23174 0.23182 7.81294 A1 1.99262 0.00392 0.00000 0.00459 0.00448 1.99710 A2 2.23974 -0.01169 0.00000 -0.01831 -0.01832 2.22143 A3 2.00622 0.00947 0.00000 0.01885 0.01887 2.02509 A4 2.06472 -0.01047 0.00000 -0.01239 -0.01243 2.05229 A5 2.15731 0.02126 0.00000 0.02727 0.02715 2.18446 A6 2.05818 -0.01096 0.00000 -0.01338 -0.01341 2.04476 A7 2.06472 -0.01047 0.00000 -0.01239 -0.01243 2.05229 A8 2.05818 -0.01096 0.00000 -0.01338 -0.01341 2.04476 A9 2.15731 0.02126 0.00000 0.02727 0.02715 2.18446 A10 2.23974 -0.01169 0.00000 -0.01831 -0.01832 2.22143 A11 2.00622 0.00947 0.00000 0.01885 0.01887 2.02509 A12 1.99262 0.00392 0.00000 0.00459 0.00448 1.99710 A13 2.23130 -0.01185 0.00000 -0.02263 -0.02271 2.20859 A14 1.98667 0.01140 0.00000 0.02732 0.02774 2.01441 A15 1.03008 -0.00952 0.00000 0.01287 0.01300 1.04308 A16 1.97283 0.00369 0.00000 -0.00184 -0.00209 1.97074 A17 1.73716 -0.00685 0.00000 -0.01156 -0.01156 1.72560 A18 2.37210 0.00439 0.00000 -0.00933 -0.00985 2.36225 A19 1.03008 -0.00952 0.00000 0.01287 0.01300 1.04308 A20 2.23130 -0.01185 0.00000 -0.02263 -0.02271 2.20859 A21 1.98667 0.01140 0.00000 0.02732 0.02774 2.01441 A22 1.73716 -0.00685 0.00000 -0.01156 -0.01156 1.72560 A23 2.37210 0.00439 0.00000 -0.00933 -0.00985 2.36225 A24 1.97283 0.00369 0.00000 -0.00184 -0.00209 1.97074 A25 1.73749 -0.00326 0.00000 -0.00495 -0.00502 1.73247 A26 2.40923 -0.00132 0.00000 -0.00807 -0.00803 2.40121 A27 0.86112 -0.00738 0.00000 -0.00989 -0.00987 0.85125 A28 0.86112 -0.00738 0.00000 -0.00989 -0.00987 0.85125 A29 1.73749 -0.00326 0.00000 -0.00495 -0.00502 1.73247 A30 2.40923 -0.00132 0.00000 -0.00807 -0.00803 2.40121 D1 3.11913 -0.00200 0.00000 0.00252 0.00251 3.12163 D2 0.06213 0.00098 0.00000 -0.01807 -0.01807 0.04406 D3 -0.36059 0.00558 0.00000 0.02328 0.02334 -0.33725 D4 2.86560 0.00856 0.00000 0.00268 0.00276 2.86836 D5 -0.08456 -0.00194 0.00000 0.01809 0.01817 -0.06639 D6 -2.74138 -0.01188 0.00000 0.00947 0.00956 -2.73182 D7 1.26251 -0.01167 0.00000 0.03078 0.03050 1.29301 D8 3.14134 0.00101 0.00000 -0.00246 -0.00236 3.13897 D9 0.48451 -0.00892 0.00000 -0.01108 -0.01096 0.47354 D10 -1.79478 -0.00872 0.00000 0.01022 0.00997 -1.78482 D11 -3.11913 0.00200 0.00000 -0.00252 -0.00251 -3.12163 D12 0.36059 -0.00558 0.00000 -0.02328 -0.02334 0.33725 D13 -0.06213 -0.00098 0.00000 0.01807 0.01807 -0.04406 D14 -2.86560 -0.00856 0.00000 -0.00268 -0.00276 -2.86836 D15 1.79478 0.00872 0.00000 -0.01022 -0.00997 1.78482 D16 -3.14134 -0.00101 0.00000 0.00246 0.00236 -3.13897 D17 -0.48451 0.00892 0.00000 0.01108 0.01096 -0.47354 D18 -1.26251 0.01167 0.00000 -0.03078 -0.03050 -1.29301 D19 0.08456 0.00194 0.00000 -0.01809 -0.01817 0.06639 D20 2.74138 0.01188 0.00000 -0.00947 -0.00956 2.73182 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.89592 0.00730 0.00000 0.02315 0.02315 0.91906 D23 -1.51333 0.00561 0.00000 0.05989 0.05971 -1.45362 D24 -0.89592 -0.00730 0.00000 -0.02315 -0.02315 -0.91906 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.73235 -0.00169 0.00000 0.03674 0.03656 0.76891 D27 1.51333 -0.00561 0.00000 -0.05989 -0.05971 1.45362 D28 -0.73235 0.00169 0.00000 -0.03674 -0.03656 -0.76891 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.96008 -0.00197 0.00000 0.00022 0.00013 1.96021 D31 -1.09692 0.00101 0.00000 -0.02038 -0.02045 -1.11737 D32 0.81688 0.00925 0.00000 0.01560 0.01559 0.83248 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.62993 -0.00007 0.00000 -0.01433 -0.01427 -0.64420 D35 -1.69478 0.00932 0.00000 0.02993 0.02987 -1.66491 D36 0.62993 0.00007 0.00000 0.01433 0.01427 0.64420 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.81688 -0.00925 0.00000 -0.01560 -0.01559 -0.83248 D40 1.69478 -0.00932 0.00000 -0.02993 -0.02987 1.66491 D41 -1.96008 0.00197 0.00000 -0.00022 -0.00013 -1.96021 D42 1.09692 -0.00101 0.00000 0.02038 0.02045 1.11737 Item Value Threshold Converged? Maximum Force 0.031343 0.000450 NO RMS Force 0.009270 0.000300 NO Maximum Displacement 0.109908 0.001800 NO RMS Displacement 0.039582 0.001200 NO Predicted change in Energy= 3.199891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891387 0.365891 -0.061782 2 1 0 -0.821909 0.558571 0.999368 3 1 0 0.018338 0.572610 -0.615837 4 6 0 -1.827651 -0.398714 -0.706850 5 1 0 -1.759929 -0.470515 -1.784914 6 6 0 -4.024223 1.658353 0.076054 7 1 0 -4.091946 1.730155 1.154118 8 6 0 -4.960487 0.893748 -0.569014 9 1 0 -5.029965 0.701069 -1.630164 10 1 0 -5.870212 0.687030 -0.014959 11 6 0 -2.909887 -1.037274 -0.090912 12 1 0 -3.123123 -1.064871 0.969394 13 1 0 -3.312332 -1.893070 -0.625767 14 6 0 -2.941987 2.296913 -0.539884 15 1 0 -2.728751 2.324511 -1.600190 16 1 0 -2.539542 3.152710 -0.005029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080736 0.000000 3 H 1.085039 1.820742 0.000000 4 C 1.370155 2.199794 2.087924 0.000000 5 H 2.103122 3.113057 2.370038 1.082572 0.000000 6 C 3.391772 3.509536 4.242623 3.109564 3.622473 7 H 3.685539 3.477024 4.622454 3.622473 4.349616 8 C 4.134427 4.438468 4.989390 3.391772 3.685539 9 H 4.438468 4.964119 5.150798 3.509536 3.477024 10 H 4.989390 5.150798 5.920233 4.242623 4.622454 11 C 2.458468 2.845186 3.382569 1.399419 2.124444 12 H 2.844477 2.816389 3.881118 2.220767 3.130139 13 H 3.358863 3.854065 4.144036 2.108069 2.403589 14 C 2.856989 3.144179 3.426735 2.921648 3.256689 15 H 3.094963 3.675907 3.403616 3.004328 2.963935 16 H 3.238208 3.269348 3.684122 3.689438 4.111392 6 7 8 9 10 6 C 0.000000 7 H 1.082572 0.000000 8 C 1.370155 2.103122 0.000000 9 H 2.199794 3.113057 1.080736 0.000000 10 H 2.087924 2.370038 1.085039 1.820742 0.000000 11 C 2.921648 3.256689 2.856989 3.144179 3.426735 12 H 3.004328 2.963935 3.094963 3.675907 3.403616 13 H 3.689438 4.111392 3.238208 3.269348 3.684122 14 C 1.399419 2.124444 2.458468 2.845186 3.382569 15 H 2.220767 3.130139 2.844477 2.816389 3.881118 16 H 2.108069 2.403589 3.358863 3.854065 4.144036 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.086471 1.807277 0.000000 14 C 3.364433 3.689488 4.207196 0.000000 15 H 3.689488 4.271557 4.367843 1.081887 0.000000 16 H 4.207196 4.367843 5.142219 1.086471 1.807277 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034550 -0.263929 0.253616 2 1 0 2.104028 -0.071249 1.314766 3 1 0 2.944275 -0.057210 -0.300439 4 6 0 1.098286 -1.028534 -0.391452 5 1 0 1.166009 -1.100335 -1.469516 6 6 0 -1.098286 1.028534 0.391452 7 1 0 -1.166009 1.100335 1.469516 8 6 0 -2.034550 0.263929 -0.253616 9 1 0 -2.104028 0.071249 -1.314766 10 1 0 -2.944275 0.057210 0.300439 11 6 0 0.016050 -1.667094 0.224486 12 1 0 -0.197186 -1.694691 1.284792 13 1 0 -0.386395 -2.522890 -0.310369 14 6 0 -0.016050 1.667094 -0.224486 15 1 0 0.197186 1.694691 -1.284792 16 1 0 0.386395 2.522890 0.310369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6892397 2.5169844 1.8533094 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5331398027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.534846979 A.U. after 10 cycles Convg = 0.7671D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002510724 0.017800820 -0.014008270 2 1 -0.008587879 -0.007820165 -0.006245982 3 1 -0.008360942 0.011609560 0.003485708 4 6 -0.020474390 -0.012786631 0.026399563 5 1 0.004673290 -0.007083600 0.006888719 6 6 0.020474390 0.012786631 -0.026399563 7 1 -0.004673290 0.007083600 -0.006888719 8 6 0.002510724 -0.017800820 0.014008270 9 1 0.008587879 0.007820165 0.006245982 10 1 0.008360942 -0.011609560 -0.003485708 11 6 -0.004295698 -0.010623094 -0.020229685 12 1 0.010141113 0.007548566 -0.006288605 13 1 -0.007056236 0.011739263 0.001491238 14 6 0.004295698 0.010623094 0.020229685 15 1 -0.010141113 -0.007548566 0.006288605 16 1 0.007056236 -0.011739263 -0.001491238 ------------------------------------------------------------------- Cartesian Forces: Max 0.026399563 RMS 0.011617166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032915287 RMS 0.007610733 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.00354 0.00495 0.01051 0.01924 0.01963 Eigenvalues --- 0.02161 0.02355 0.02363 0.02583 0.02672 Eigenvalues --- 0.02957 0.03042 0.03673 0.03750 0.06608 Eigenvalues --- 0.06712 0.09353 0.10098 0.10471 0.10931 Eigenvalues --- 0.11435 0.12151 0.13512 0.13804 0.15965 Eigenvalues --- 0.15979 0.17096 0.22014 0.34354 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34517 0.34596 0.34726 0.43602 0.46692 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D18 D7 R13 D19 1 0.82965 -0.17772 0.17772 0.16459 -0.15043 D5 D13 D2 D23 D27 1 0.15043 0.13302 -0.13302 0.11395 -0.11395 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00025 0.00512 -0.03689 -0.00354 2 R2 0.00112 -0.00669 0.00000 0.00495 3 R3 0.03646 -0.01019 0.00000 0.01051 4 R4 -0.00083 0.00585 0.00000 0.01924 5 R5 -0.03697 -0.00831 -0.00889 0.01963 6 R6 -0.00083 0.00585 -0.00615 0.02161 7 R7 0.03646 -0.01019 0.00000 0.02355 8 R8 -0.03697 -0.00831 0.00967 0.02363 9 R9 0.00025 0.00512 0.00000 0.02583 10 R10 0.00112 -0.00669 0.01352 0.02672 11 R11 -0.00237 0.00709 0.00535 0.02957 12 R12 -0.00246 -0.00657 0.00000 0.03042 13 R13 0.64121 0.16459 -0.00492 0.03673 14 R14 -0.00237 0.00709 0.00000 0.03750 15 R15 -0.00246 -0.00657 0.00000 0.06608 16 R16 -0.64413 0.82965 -0.02190 0.06712 17 A1 -0.01022 0.02151 -0.00740 0.09353 18 A2 0.00063 -0.00265 0.00000 0.10098 19 A3 -0.00589 -0.00047 0.00000 0.10471 20 A4 -0.00913 0.00243 -0.00864 0.10931 21 A5 0.01351 -0.01011 0.00000 0.11435 22 A6 -0.00463 0.01359 -0.00818 0.12151 23 A7 -0.00913 0.00243 -0.02361 0.13512 24 A8 -0.00463 0.01359 0.00000 0.13804 25 A9 0.01351 -0.01011 0.00000 0.15965 26 A10 0.00063 -0.00265 -0.00045 0.15979 27 A11 -0.00589 -0.00047 0.00000 0.17096 28 A12 -0.01022 0.02151 0.03094 0.22014 29 A13 0.00870 -0.00588 -0.01749 0.34354 30 A14 0.01030 0.01826 -0.00065 0.34437 31 A15 -0.09585 0.06318 0.00000 0.34437 32 A16 0.01148 0.00183 0.00000 0.34437 33 A17 -0.00321 -0.02263 0.00027 0.34441 34 A18 0.02852 -0.05674 0.00000 0.34441 35 A19 -0.09585 0.06318 0.00000 0.34441 36 A20 0.00870 -0.00588 -0.00550 0.34517 37 A21 0.01030 0.01826 0.00000 0.34596 38 A22 -0.00321 -0.02263 -0.01464 0.34726 39 A23 0.02852 -0.05674 0.00364 0.43602 40 A24 0.01148 0.00183 0.02313 0.46692 41 A25 -0.00054 0.00057 0.00000 0.49084 42 A26 -0.01558 -0.02710 0.00000 0.49084 43 A27 0.07434 -0.04078 0.000001000.00000 44 A28 0.07434 -0.04078 0.000001000.00000 45 A29 -0.00054 0.00057 0.000001000.00000 46 A30 -0.01558 -0.02710 0.000001000.00000 47 D1 0.00720 -0.01927 0.000001000.00000 48 D2 0.01210 -0.13302 0.000001000.00000 49 D3 -0.05519 0.05636 0.000001000.00000 50 D4 -0.05029 -0.05739 0.000001000.00000 51 D5 0.00745 0.15043 0.000001000.00000 52 D6 -0.07201 0.11356 0.000001000.00000 53 D7 -0.08844 0.17772 0.000001000.00000 54 D8 0.01248 0.03749 0.000001000.00000 55 D9 -0.06698 0.00062 0.000001000.00000 56 D10 -0.08341 0.06478 0.000001000.00000 57 D11 -0.00720 0.01927 0.000001000.00000 58 D12 0.05519 -0.05636 0.000001000.00000 59 D13 -0.01210 0.13302 0.000001000.00000 60 D14 0.05029 0.05739 0.000001000.00000 61 D15 0.08341 -0.06478 0.000001000.00000 62 D16 -0.01248 -0.03749 0.000001000.00000 63 D17 0.06698 -0.00062 0.000001000.00000 64 D18 0.08844 -0.17772 0.000001000.00000 65 D19 -0.00745 -0.15043 0.000001000.00000 66 D20 0.07201 -0.11356 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03608 0.00876 0.000001000.00000 69 D23 -0.08902 0.11395 0.000001000.00000 70 D24 0.03608 -0.00876 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.05293 0.10519 0.000001000.00000 73 D27 0.08902 -0.11395 0.000001000.00000 74 D28 0.05293 -0.10519 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08097 0.02563 0.000001000.00000 77 D31 -0.07608 -0.08812 0.000001000.00000 78 D32 0.04142 -0.01909 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05129 0.00330 0.000001000.00000 81 D35 0.09271 -0.02238 0.000001000.00000 82 D36 0.05129 -0.00330 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.04142 0.01909 0.000001000.00000 86 D40 -0.09271 0.02238 0.000001000.00000 87 D41 0.08097 -0.02563 0.000001000.00000 88 D42 0.07608 0.08812 0.000001000.00000 RFO step: Lambda0=3.516483777D-02 Lambda=-2.54892068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03148287 RMS(Int)= 0.00061914 Iteration 2 RMS(Cart)= 0.00043661 RMS(Int)= 0.00029740 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00029740 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04230 -0.00808 0.00000 -0.00384 -0.00384 2.03846 R2 2.05043 -0.00658 0.00000 -0.00785 -0.00785 2.04257 R3 2.58922 0.01377 0.00000 0.00299 0.00292 2.59214 R4 2.04577 -0.00610 0.00000 -0.00183 -0.00183 2.04394 R5 2.64452 -0.00916 0.00000 -0.00990 -0.01010 2.63442 R6 2.04577 -0.00610 0.00000 -0.00183 -0.00183 2.04394 R7 2.58922 0.01377 0.00000 0.00299 0.00292 2.59214 R8 2.64452 -0.00916 0.00000 -0.00990 -0.01010 2.63442 R9 2.04230 -0.00808 0.00000 -0.00384 -0.00384 2.03846 R10 2.05043 -0.00658 0.00000 -0.00785 -0.00785 2.04257 R11 2.04447 -0.00835 0.00000 -0.00334 -0.00334 2.04113 R12 2.05313 -0.00737 0.00000 -0.00839 -0.00839 2.04474 R13 6.35786 -0.01045 0.00000 0.03366 0.03377 6.39162 R14 2.04447 -0.00835 0.00000 -0.00334 -0.00334 2.04113 R15 2.05313 -0.00737 0.00000 -0.00839 -0.00839 2.04474 R16 7.81294 -0.03292 0.00000 0.20060 0.20070 8.01363 A1 1.99710 0.00439 0.00000 0.01563 0.01527 2.01238 A2 2.22143 -0.00957 0.00000 -0.02022 -0.02043 2.20099 A3 2.02509 0.00652 0.00000 0.01614 0.01598 2.04107 A4 2.05229 -0.00784 0.00000 -0.00664 -0.00684 2.04545 A5 2.18446 0.01542 0.00000 0.01189 0.01163 2.19609 A6 2.04476 -0.00767 0.00000 -0.00315 -0.00335 2.04141 A7 2.05229 -0.00784 0.00000 -0.00664 -0.00684 2.04545 A8 2.04476 -0.00767 0.00000 -0.00315 -0.00335 2.04141 A9 2.18446 0.01542 0.00000 0.01189 0.01163 2.19609 A10 2.22143 -0.00957 0.00000 -0.02022 -0.02043 2.20099 A11 2.02509 0.00652 0.00000 0.01614 0.01598 2.04107 A12 1.99710 0.00439 0.00000 0.01563 0.01527 2.01238 A13 2.20859 -0.00963 0.00000 -0.02106 -0.02124 2.18735 A14 2.01441 0.00816 0.00000 0.02913 0.02985 2.04426 A15 1.04308 -0.00707 0.00000 0.00997 0.01025 1.05333 A16 1.97074 0.00447 0.00000 0.00902 0.00793 1.97867 A17 1.72560 -0.00608 0.00000 -0.02154 -0.02191 1.70369 A18 2.36225 0.00214 0.00000 -0.02655 -0.02721 2.33504 A19 1.04308 -0.00707 0.00000 0.00997 0.01025 1.05333 A20 2.20859 -0.00963 0.00000 -0.02106 -0.02124 2.18735 A21 2.01441 0.00816 0.00000 0.02913 0.02985 2.04426 A22 1.72560 -0.00608 0.00000 -0.02154 -0.02191 1.70369 A23 2.36225 0.00214 0.00000 -0.02655 -0.02721 2.33504 A24 1.97074 0.00447 0.00000 0.00902 0.00793 1.97867 A25 1.73247 -0.00343 0.00000 -0.01053 -0.01082 1.72165 A26 2.40121 -0.00206 0.00000 -0.01918 -0.01898 2.38222 A27 0.85125 -0.00454 0.00000 -0.01676 -0.01676 0.83449 A28 0.85125 -0.00454 0.00000 -0.01676 -0.01676 0.83449 A29 1.73247 -0.00343 0.00000 -0.01053 -0.01082 1.72165 A30 2.40121 -0.00206 0.00000 -0.01918 -0.01898 2.38222 D1 3.12163 -0.00113 0.00000 0.00002 0.00005 3.12168 D2 0.04406 0.00101 0.00000 -0.04022 -0.04009 0.00397 D3 -0.33725 0.00522 0.00000 0.04867 0.04883 -0.28842 D4 2.86836 0.00736 0.00000 0.00844 0.00869 2.87705 D5 -0.06639 -0.00131 0.00000 0.05235 0.05254 -0.01385 D6 -2.73182 -0.01058 0.00000 0.00553 0.00542 -2.72640 D7 1.29301 -0.00914 0.00000 0.04571 0.04568 1.33869 D8 3.13897 0.00083 0.00000 0.01239 0.01260 -3.13161 D9 0.47354 -0.00844 0.00000 -0.03443 -0.03451 0.43903 D10 -1.78482 -0.00700 0.00000 0.00575 0.00575 -1.77907 D11 -3.12163 0.00113 0.00000 -0.00002 -0.00005 -3.12168 D12 0.33725 -0.00522 0.00000 -0.04867 -0.04883 0.28842 D13 -0.04406 -0.00101 0.00000 0.04022 0.04009 -0.00397 D14 -2.86836 -0.00736 0.00000 -0.00844 -0.00869 -2.87705 D15 1.78482 0.00700 0.00000 -0.00575 -0.00575 1.77907 D16 -3.13897 -0.00083 0.00000 -0.01239 -0.01260 3.13161 D17 -0.47354 0.00844 0.00000 0.03443 0.03451 -0.43903 D18 -1.29301 0.00914 0.00000 -0.04571 -0.04568 -1.33869 D19 0.06639 0.00131 0.00000 -0.05235 -0.05254 0.01385 D20 2.73182 0.01058 0.00000 -0.00553 -0.00542 2.72640 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.91906 0.00591 0.00000 0.01418 0.01427 0.93333 D23 -1.45362 0.00450 0.00000 0.06552 0.06499 -1.38863 D24 -0.91906 -0.00591 0.00000 -0.01418 -0.01427 -0.93333 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.76891 -0.00141 0.00000 0.05134 0.05072 0.81963 D27 1.45362 -0.00450 0.00000 -0.06552 -0.06499 1.38863 D28 -0.76891 0.00141 0.00000 -0.05134 -0.05072 -0.81963 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.96021 -0.00178 0.00000 0.01324 0.01319 1.97340 D31 -1.11737 0.00036 0.00000 -0.02699 -0.02694 -1.14431 D32 0.83248 0.00770 0.00000 0.00872 0.00855 0.84103 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.64420 -0.00057 0.00000 -0.01905 -0.01901 -0.66321 D35 -1.66491 0.00827 0.00000 0.02776 0.02756 -1.63736 D36 0.64420 0.00057 0.00000 0.01905 0.01901 0.66321 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.83248 -0.00770 0.00000 -0.00872 -0.00855 -0.84103 D40 1.66491 -0.00827 0.00000 -0.02776 -0.02756 1.63736 D41 -1.96021 0.00178 0.00000 -0.01324 -0.01319 -1.97340 D42 1.11737 -0.00036 0.00000 0.02699 0.02694 1.14431 Item Value Threshold Converged? Maximum Force 0.032915 0.000450 NO RMS Force 0.007611 0.000300 NO Maximum Displacement 0.093182 0.001800 NO RMS Displacement 0.031596 0.001200 NO Predicted change in Energy= 3.218576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842078 0.337151 -0.055371 2 1 0 -0.784208 0.518179 1.006461 3 1 0 0.056660 0.562356 -0.612024 4 6 0 -1.802831 -0.401171 -0.698329 5 1 0 -1.732235 -0.473660 -1.775192 6 6 0 -4.049044 1.660811 0.067533 7 1 0 -4.119640 1.733300 1.144396 8 6 0 -5.009797 0.922488 -0.575426 9 1 0 -5.067666 0.741461 -1.637257 10 1 0 -5.908534 0.697283 -0.018772 11 6 0 -2.879276 -1.045675 -0.090609 12 1 0 -3.084731 -1.053588 0.969763 13 1 0 -3.314012 -1.884332 -0.618295 14 6 0 -2.972598 2.305315 -0.540188 15 1 0 -2.767143 2.313228 -1.600559 16 1 0 -2.537862 3.143971 -0.012501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078705 0.000000 3 H 1.080883 1.824418 0.000000 4 C 1.371701 2.188403 2.096077 0.000000 5 H 2.099424 3.101627 2.372010 1.081606 0.000000 6 C 3.471572 3.584180 4.304091 3.143849 3.649549 7 H 3.759133 3.552555 4.679486 3.649549 4.369710 8 C 4.240632 4.530059 5.079371 3.471572 3.759133 9 H 4.530059 5.038563 5.228948 3.584180 3.552555 10 H 5.079371 5.228948 5.996139 4.304091 4.679486 11 C 2.462443 2.835227 3.387825 1.394075 2.116773 12 H 2.830998 2.786432 3.870615 2.202600 3.114537 13 H 3.370806 3.848610 4.165063 2.118924 2.414627 14 C 2.940720 3.221029 3.495635 2.952699 3.284271 15 H 3.162019 3.735075 3.466499 3.018589 2.977965 16 H 3.279598 3.317887 3.708869 3.684924 4.104068 6 7 8 9 10 6 C 0.000000 7 H 1.081606 0.000000 8 C 1.371701 2.099424 0.000000 9 H 2.188403 3.101627 1.078705 0.000000 10 H 2.096077 2.372010 1.080883 1.824418 0.000000 11 C 2.952699 3.284271 2.940720 3.221029 3.495635 12 H 3.018589 2.977965 3.162019 3.735075 3.466499 13 H 3.684924 4.104068 3.279598 3.317887 3.708869 14 C 1.394075 2.116773 2.462443 2.835227 3.387825 15 H 2.202600 3.114537 2.830998 2.786432 3.870615 16 H 2.118924 2.414627 3.370806 3.848610 4.165063 11 12 13 14 15 11 C 0.000000 12 H 1.080121 0.000000 13 H 1.082032 1.806830 0.000000 14 C 3.382301 3.684393 4.204260 0.000000 15 H 3.684393 4.247690 4.345505 1.080121 0.000000 16 H 4.204260 4.345505 5.123790 1.082032 1.806830 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083859 -0.292669 0.260028 2 1 0 2.141729 -0.111641 1.321859 3 1 0 2.982597 -0.067464 -0.296626 4 6 0 1.123106 -1.030991 -0.382931 5 1 0 1.193702 -1.103480 -1.459794 6 6 0 -1.123106 1.030991 0.382931 7 1 0 -1.193702 1.103480 1.459794 8 6 0 -2.083859 0.292669 -0.260028 9 1 0 -2.141729 0.111641 -1.321859 10 1 0 -2.982597 0.067464 0.296626 11 6 0 0.046661 -1.675495 0.224789 12 1 0 -0.158794 -1.683408 1.285161 13 1 0 -0.388075 -2.514152 -0.302897 14 6 0 -0.046661 1.675495 -0.224789 15 1 0 0.158794 1.683408 -1.285161 16 1 0 0.388075 2.514152 0.302897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7381266 2.4085615 1.7991453 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3436948402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.531630504 A.U. after 10 cycles Convg = 0.2729D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009992449 0.016997609 -0.011951573 2 1 -0.006451889 -0.006559693 -0.004946230 3 1 -0.006317705 0.010154915 0.002730049 4 6 -0.014520449 -0.013975359 0.019735724 5 1 0.004047130 -0.006188970 0.005598978 6 6 0.014520449 0.013975359 -0.019735724 7 1 -0.004047130 0.006188970 -0.005598978 8 6 0.009992449 -0.016997609 0.011951573 9 1 0.006451889 0.006559693 0.004946230 10 1 0.006317705 -0.010154915 -0.002730049 11 6 -0.005672329 -0.007146949 -0.013810307 12 1 0.008566246 0.005786238 -0.005065289 13 1 -0.005496381 0.009910261 -0.000375703 14 6 0.005672329 0.007146949 0.013810307 15 1 -0.008566246 -0.005786238 0.005065289 16 1 0.005496381 -0.009910261 0.000375703 ------------------------------------------------------------------- Cartesian Forces: Max 0.019735724 RMS 0.009591585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032124311 RMS 0.006498298 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.00196 0.00486 0.01080 0.01955 0.01973 Eigenvalues --- 0.02213 0.02333 0.02352 0.02779 0.02792 Eigenvalues --- 0.02955 0.03055 0.03726 0.03844 0.06436 Eigenvalues --- 0.06785 0.09062 0.09889 0.10266 0.10985 Eigenvalues --- 0.11532 0.12165 0.13559 0.13902 0.15995 Eigenvalues --- 0.16003 0.17105 0.21901 0.34362 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34513 0.34596 0.34703 0.43735 0.46701 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R13 D7 D18 D5 1 0.80633 0.29468 0.16386 -0.16386 0.15727 D19 D2 D13 D23 D27 1 -0.15727 -0.12630 0.12630 0.10108 -0.10108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00006 0.00235 -0.03456 -0.00196 2 R2 0.00064 -0.00323 0.00000 0.00486 3 R3 0.03666 -0.00112 0.00000 0.01080 4 R4 -0.00102 0.00245 0.01284 0.01955 5 R5 -0.03705 -0.00790 0.00000 0.01973 6 R6 -0.00102 0.00245 0.00393 0.02213 7 R7 0.03666 -0.00112 0.00884 0.02333 8 R8 -0.03705 -0.00790 0.00000 0.02352 9 R9 -0.00006 0.00235 0.00000 0.02779 10 R10 0.00064 -0.00323 0.01194 0.02792 11 R11 -0.00268 0.00322 0.00271 0.02955 12 R12 -0.00299 -0.00454 0.00000 0.03055 13 R13 0.64528 0.29468 -0.00497 0.03726 14 R14 -0.00268 0.00322 0.00000 0.03844 15 R15 -0.00299 -0.00454 0.00000 0.06436 16 R16 -0.63689 0.80633 -0.01744 0.06785 17 A1 -0.00989 0.02560 -0.00748 0.09062 18 A2 0.00074 -0.00611 0.00000 0.09889 19 A3 -0.00343 -0.00428 0.00000 0.10266 20 A4 -0.01140 -0.00499 -0.00813 0.10985 21 A5 0.01557 0.00072 0.00000 0.11532 22 A6 -0.00422 0.00613 -0.00802 0.12165 23 A7 -0.01140 -0.00499 -0.01862 0.13559 24 A8 -0.00422 0.00613 0.00000 0.13902 25 A9 0.01557 0.00072 0.00000 0.15995 26 A10 0.00074 -0.00611 -0.00053 0.16003 27 A11 -0.00343 -0.00428 0.00000 0.17105 28 A12 -0.00989 0.02560 0.02409 0.21901 29 A13 0.00674 -0.00509 -0.01305 0.34362 30 A14 0.00918 0.01588 0.00045 0.34437 31 A15 -0.09894 0.05566 0.00000 0.34437 32 A16 0.01285 0.01405 0.00000 0.34437 33 A17 -0.00519 -0.03115 0.00020 0.34441 34 A18 0.03161 -0.07401 0.00000 0.34441 35 A19 -0.09894 0.05566 0.00000 0.34441 36 A20 0.00674 -0.00509 -0.00477 0.34513 37 A21 0.00918 0.01588 0.00000 0.34596 38 A22 -0.00519 -0.03115 -0.01123 0.34703 39 A23 0.03161 -0.07401 0.00403 0.43735 40 A24 0.01285 0.01405 0.01831 0.46701 41 A25 -0.00026 -0.00067 0.00000 0.49084 42 A26 -0.01857 -0.03652 0.00000 0.49084 43 A27 0.07444 -0.03066 0.000001000.00000 44 A28 0.07444 -0.03066 0.000001000.00000 45 A29 -0.00026 -0.00067 0.000001000.00000 46 A30 -0.01857 -0.03652 0.000001000.00000 47 D1 0.00618 -0.03025 0.000001000.00000 48 D2 0.00923 -0.12630 0.000001000.00000 49 D3 -0.05303 0.04332 0.000001000.00000 50 D4 -0.04997 -0.05273 0.000001000.00000 51 D5 0.00932 0.15727 0.000001000.00000 52 D6 -0.07440 0.08389 0.000001000.00000 53 D7 -0.08741 0.16386 0.000001000.00000 54 D8 0.01246 0.06156 0.000001000.00000 55 D9 -0.07127 -0.01182 0.000001000.00000 56 D10 -0.08428 0.06815 0.000001000.00000 57 D11 -0.00618 0.03025 0.000001000.00000 58 D12 0.05303 -0.04332 0.000001000.00000 59 D13 -0.00923 0.12630 0.000001000.00000 60 D14 0.04997 0.05273 0.000001000.00000 61 D15 0.08428 -0.06815 0.000001000.00000 62 D16 -0.01246 -0.06156 0.000001000.00000 63 D17 0.07127 0.01182 0.000001000.00000 64 D18 0.08741 -0.16386 0.000001000.00000 65 D19 -0.00932 -0.15727 0.000001000.00000 66 D20 0.07440 -0.08389 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03635 0.00122 0.000001000.00000 69 D23 -0.08553 0.10108 0.000001000.00000 70 D24 0.03635 -0.00122 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.04917 0.09986 0.000001000.00000 73 D27 0.08553 -0.10108 0.000001000.00000 74 D28 0.04917 -0.09986 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08224 -0.00009 0.000001000.00000 77 D31 -0.07919 -0.09614 0.000001000.00000 78 D32 0.04379 -0.01029 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05146 -0.00432 0.000001000.00000 81 D35 0.09525 -0.00597 0.000001000.00000 82 D36 0.05146 0.00432 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.04379 0.01029 0.000001000.00000 86 D40 -0.09525 0.00597 0.000001000.00000 87 D41 0.08224 0.00009 0.000001000.00000 88 D42 0.07919 0.09614 0.000001000.00000 RFO step: Lambda0=3.359033891D-02 Lambda=-2.08274429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.03080959 RMS(Int)= 0.00065682 Iteration 2 RMS(Cart)= 0.00044098 RMS(Int)= 0.00034047 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00034047 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03846 -0.00632 0.00000 -0.00370 -0.00370 2.03476 R2 2.04257 -0.00454 0.00000 -0.00485 -0.00485 2.03772 R3 2.59214 0.01136 0.00000 0.00540 0.00517 2.59731 R4 2.04394 -0.00490 0.00000 -0.00240 -0.00240 2.04154 R5 2.63442 -0.00679 0.00000 -0.00763 -0.00789 2.62653 R6 2.04394 -0.00490 0.00000 -0.00240 -0.00240 2.04154 R7 2.59214 0.01136 0.00000 0.00540 0.00517 2.59731 R8 2.63442 -0.00679 0.00000 -0.00763 -0.00789 2.62653 R9 2.03846 -0.00632 0.00000 -0.00370 -0.00370 2.03476 R10 2.04257 -0.00454 0.00000 -0.00485 -0.00485 2.03772 R11 2.04113 -0.00664 0.00000 -0.00369 -0.00369 2.03745 R12 2.04474 -0.00529 0.00000 -0.00587 -0.00587 2.03887 R13 6.39162 -0.00863 0.00000 0.10757 0.10764 6.49926 R14 2.04113 -0.00664 0.00000 -0.00369 -0.00369 2.03745 R15 2.04474 -0.00529 0.00000 -0.00587 -0.00587 2.03887 R16 8.01363 -0.03212 0.00000 0.18297 0.18323 8.19686 A1 2.01238 0.00357 0.00000 0.01408 0.01360 2.02598 A2 2.20099 -0.00750 0.00000 -0.01812 -0.01828 2.18271 A3 2.04107 0.00480 0.00000 0.01309 0.01313 2.05420 A4 2.04545 -0.00616 0.00000 -0.00845 -0.00850 2.03696 A5 2.19609 0.01221 0.00000 0.01389 0.01361 2.20970 A6 2.04141 -0.00610 0.00000 -0.00486 -0.00490 2.03651 A7 2.04545 -0.00616 0.00000 -0.00845 -0.00850 2.03696 A8 2.04141 -0.00610 0.00000 -0.00486 -0.00490 2.03651 A9 2.19609 0.01221 0.00000 0.01390 0.01361 2.20970 A10 2.20099 -0.00750 0.00000 -0.01812 -0.01828 2.18271 A11 2.04107 0.00480 0.00000 0.01309 0.01313 2.05420 A12 2.01238 0.00357 0.00000 0.01408 0.01360 2.02598 A13 2.18735 -0.00766 0.00000 -0.01620 -0.01654 2.17081 A14 2.04426 0.00601 0.00000 0.02457 0.02515 2.06941 A15 1.05333 -0.00596 0.00000 0.00678 0.00688 1.06021 A16 1.97867 0.00406 0.00000 0.01234 0.01089 1.98956 A17 1.70369 -0.00508 0.00000 -0.02326 -0.02377 1.67992 A18 2.33504 0.00161 0.00000 -0.03394 -0.03427 2.30077 A19 1.05333 -0.00596 0.00000 0.00678 0.00688 1.06021 A20 2.18735 -0.00766 0.00000 -0.01620 -0.01654 2.17081 A21 2.04426 0.00601 0.00000 0.02457 0.02515 2.06941 A22 1.70369 -0.00508 0.00000 -0.02326 -0.02377 1.67992 A23 2.33504 0.00161 0.00000 -0.03394 -0.03427 2.30077 A24 1.97867 0.00406 0.00000 0.01234 0.01089 1.98956 A25 1.72165 -0.00290 0.00000 -0.00947 -0.00971 1.71194 A26 2.38222 -0.00195 0.00000 -0.02348 -0.02341 2.35881 A27 0.83449 -0.00278 0.00000 -0.00824 -0.00822 0.82627 A28 0.83449 -0.00278 0.00000 -0.00824 -0.00822 0.82627 A29 1.72165 -0.00290 0.00000 -0.00947 -0.00971 1.71194 A30 2.38222 -0.00195 0.00000 -0.02348 -0.02341 2.35881 D1 3.12168 -0.00065 0.00000 -0.00445 -0.00455 3.11713 D2 0.00397 0.00187 0.00000 -0.03462 -0.03459 -0.03061 D3 -0.28842 0.00406 0.00000 0.03961 0.03977 -0.24865 D4 2.87705 0.00658 0.00000 0.00944 0.00974 2.88679 D5 -0.01385 -0.00196 0.00000 0.05350 0.05368 0.03983 D6 -2.72640 -0.00998 0.00000 -0.00834 -0.00867 -2.73507 D7 1.33869 -0.00864 0.00000 0.03796 0.03784 1.37652 D8 -3.13161 0.00056 0.00000 0.02343 0.02370 -3.10791 D9 0.43903 -0.00746 0.00000 -0.03840 -0.03865 0.40038 D10 -1.77907 -0.00612 0.00000 0.00789 0.00785 -1.77122 D11 -3.12168 0.00065 0.00000 0.00445 0.00455 -3.11713 D12 0.28842 -0.00406 0.00000 -0.03961 -0.03977 0.24865 D13 -0.00397 -0.00187 0.00000 0.03462 0.03459 0.03061 D14 -2.87705 -0.00658 0.00000 -0.00944 -0.00974 -2.88679 D15 1.77907 0.00612 0.00000 -0.00789 -0.00785 1.77122 D16 3.13161 -0.00056 0.00000 -0.02343 -0.02370 3.10791 D17 -0.43903 0.00746 0.00000 0.03840 0.03865 -0.40038 D18 -1.33869 0.00864 0.00000 -0.03796 -0.03784 -1.37652 D19 0.01385 0.00196 0.00000 -0.05350 -0.05368 -0.03983 D20 2.72640 0.00998 0.00000 0.00834 0.00867 2.73507 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.93333 0.00441 0.00000 0.00665 0.00677 0.94010 D23 -1.38863 0.00284 0.00000 0.05499 0.05433 -1.33430 D24 -0.93333 -0.00441 0.00000 -0.00665 -0.00677 -0.94010 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.81963 -0.00157 0.00000 0.04834 0.04756 0.86719 D27 1.38863 -0.00284 0.00000 -0.05499 -0.05433 1.33430 D28 -0.81963 0.00157 0.00000 -0.04834 -0.04756 -0.86719 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.97340 -0.00196 0.00000 -0.00130 -0.00138 1.97202 D31 -1.14431 0.00056 0.00000 -0.03146 -0.03142 -1.17572 D32 0.84103 0.00628 0.00000 0.01158 0.01156 0.85259 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.66321 -0.00093 0.00000 -0.02512 -0.02490 -0.68811 D35 -1.63736 0.00721 0.00000 0.03670 0.03646 -1.60090 D36 0.66321 0.00093 0.00000 0.02512 0.02490 0.68811 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.84103 -0.00628 0.00000 -0.01158 -0.01156 -0.85259 D40 1.63736 -0.00721 0.00000 -0.03670 -0.03646 1.60090 D41 -1.97340 0.00196 0.00000 0.00130 0.00138 -1.97202 D42 1.14431 -0.00056 0.00000 0.03146 0.03142 1.17572 Item Value Threshold Converged? Maximum Force 0.032124 0.000450 NO RMS Force 0.006498 0.000300 NO Maximum Displacement 0.083694 0.001800 NO RMS Displacement 0.030775 0.001200 NO Predicted change in Energy= 3.895703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797789 0.307077 -0.049879 2 1 0 -0.749423 0.481385 1.011564 3 1 0 0.088840 0.554031 -0.611720 4 6 0 -1.777137 -0.416528 -0.687338 5 1 0 -1.706437 -0.486861 -1.763062 6 6 0 -4.074738 1.676168 0.056542 7 1 0 -4.145437 1.746500 1.132266 8 6 0 -5.054086 0.952563 -0.580917 9 1 0 -5.102451 0.778254 -1.642360 10 1 0 -5.940714 0.705609 -0.019077 11 6 0 -2.845651 -1.072796 -0.087832 12 1 0 -3.051903 -1.059680 0.970344 13 1 0 -3.309596 -1.891819 -0.615124 14 6 0 -3.006224 2.332435 -0.542964 15 1 0 -2.799971 2.319320 -1.601140 16 1 0 -2.542278 3.151459 -0.015672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076747 0.000000 3 H 1.078314 1.828391 0.000000 4 C 1.374438 2.179153 2.104655 0.000000 5 H 2.095465 3.090618 2.373197 1.080337 0.000000 6 C 3.553045 3.660231 4.363616 3.195575 3.687614 7 H 3.830947 3.626017 4.732079 3.687614 4.395401 8 C 4.337594 4.613905 5.158436 3.553045 3.830947 9 H 4.613905 5.106887 5.297357 3.660231 3.626017 10 H 5.158436 5.297357 6.060505 4.363616 4.732079 11 C 2.469661 2.831664 3.395917 1.389898 2.108915 12 H 2.826643 2.770920 3.869271 2.187826 3.099986 13 H 3.385827 3.851324 4.187071 2.128411 2.421113 14 C 3.036840 3.306976 3.570276 3.014681 3.335643 15 H 3.234852 3.795915 3.527099 3.060406 3.016071 16 H 3.336903 3.376216 3.744955 3.710405 4.121816 6 7 8 9 10 6 C 0.000000 7 H 1.080337 0.000000 8 C 1.374438 2.095465 0.000000 9 H 2.179153 3.090618 1.076747 0.000000 10 H 2.104655 2.373197 1.078314 1.828391 0.000000 11 C 3.014681 3.335643 3.036840 3.306976 3.570276 12 H 3.060406 3.016071 3.234852 3.795915 3.527099 13 H 3.710405 4.121816 3.336903 3.376216 3.744955 14 C 1.389898 2.108915 2.469661 2.831664 3.395917 15 H 2.187826 3.099986 2.826643 2.770920 3.869271 16 H 2.128411 2.421113 3.385827 3.851324 4.187071 11 12 13 14 15 11 C 0.000000 12 H 1.078170 0.000000 13 H 1.078926 1.809025 0.000000 14 C 3.439263 3.714651 4.235749 0.000000 15 H 3.714651 4.253662 4.354955 1.078170 0.000000 16 H 4.235749 4.354955 5.136416 1.078926 1.809025 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128149 -0.322743 0.265519 2 1 0 2.176514 -0.148435 1.326962 3 1 0 3.014777 -0.075789 -0.296322 4 6 0 1.148800 -1.046348 -0.371940 5 1 0 1.219500 -1.116681 -1.447664 6 6 0 -1.148800 1.046348 0.371940 7 1 0 -1.219500 1.116681 1.447664 8 6 0 -2.128149 0.322743 -0.265519 9 1 0 -2.176514 0.148435 -1.326962 10 1 0 -3.014777 0.075789 0.296322 11 6 0 0.080287 -1.702616 0.227566 12 1 0 -0.125966 -1.689500 1.285742 13 1 0 -0.383659 -2.521639 -0.299726 14 6 0 -0.080287 1.702616 -0.227566 15 1 0 0.125966 1.689500 -1.285742 16 1 0 0.383659 2.521639 0.299726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7355007 2.2991523 1.7347680 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7288141265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.527746827 A.U. after 10 cycles Convg = 0.7368D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016465581 0.015833678 -0.010539076 2 1 -0.004376160 -0.005615087 -0.003527890 3 1 -0.005161821 0.008642353 0.002362275 4 6 -0.008885607 -0.013857101 0.014097676 5 1 0.003708246 -0.005683881 0.004092207 6 6 0.008885607 0.013857101 -0.014097676 7 1 -0.003708246 0.005683881 -0.004092207 8 6 0.016465581 -0.015833678 0.010539076 9 1 0.004376160 0.005615087 0.003527890 10 1 0.005161821 -0.008642353 -0.002362275 11 6 -0.006633222 -0.002379358 -0.008856878 12 1 0.007386525 0.003791432 -0.003622074 13 1 -0.004120244 0.008588838 -0.001470870 14 6 0.006633222 0.002379358 0.008856878 15 1 -0.007386525 -0.003791432 0.003622074 16 1 0.004120244 -0.008588838 0.001470870 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465581 RMS 0.008262676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031192502 RMS 0.005485242 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.00252 0.00477 0.01109 0.02014 0.02052 Eigenvalues --- 0.02210 0.02320 0.02352 0.02868 0.02963 Eigenvalues --- 0.02998 0.03111 0.03776 0.03943 0.06286 Eigenvalues --- 0.06751 0.08886 0.09671 0.10125 0.10994 Eigenvalues --- 0.11618 0.12184 0.13645 0.13953 0.16000 Eigenvalues --- 0.16006 0.17132 0.21957 0.34358 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34513 0.34596 0.34710 0.43988 0.46773 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R13 D18 D7 D19 1 0.81135 0.30849 -0.16043 0.16043 -0.15066 D5 D2 D13 A18 A23 1 0.15066 -0.11307 0.11307 -0.09502 -0.09502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00032 0.00350 -0.03335 -0.00252 2 R2 0.00033 -0.00438 0.00000 0.00477 3 R3 0.03709 -0.00251 0.00000 0.01109 4 R4 -0.00120 0.00413 0.01266 0.02014 5 R5 -0.03720 -0.00905 0.00000 0.02052 6 R6 -0.00120 0.00413 0.00252 0.02210 7 R7 0.03709 -0.00251 0.00784 0.02320 8 R8 -0.03720 -0.00905 0.00000 0.02352 9 R9 -0.00032 0.00350 -0.01075 0.02868 10 R10 0.00033 -0.00438 0.00000 0.02963 11 R11 -0.00295 0.00363 0.00193 0.02998 12 R12 -0.00337 -0.00557 0.00000 0.03111 13 R13 0.65225 0.30849 -0.00527 0.03776 14 R14 -0.00295 0.00363 0.00000 0.03943 15 R15 -0.00337 -0.00557 0.00000 0.06286 16 R16 -0.62803 0.81135 -0.01443 0.06751 17 A1 -0.00969 0.02861 -0.00690 0.08886 18 A2 0.00038 -0.00701 0.00000 0.09671 19 A3 -0.00079 -0.00839 0.00000 0.10125 20 A4 -0.01307 -0.00099 -0.00691 0.10994 21 A5 0.01708 -0.00800 0.00000 0.11618 22 A6 -0.00400 0.00856 -0.00628 0.12184 23 A7 -0.01307 -0.00099 -0.01333 0.13645 24 A8 -0.00400 0.00856 0.00000 0.13953 25 A9 0.01708 -0.00800 0.00000 0.16000 26 A10 0.00038 -0.00701 -0.00042 0.16006 27 A11 -0.00079 -0.00839 0.00000 0.17132 28 A12 -0.00969 0.02861 0.01660 0.21957 29 A13 0.00432 -0.00668 -0.00985 0.34358 30 A14 0.00704 0.01035 0.00033 0.34437 31 A15 -0.10106 0.05842 0.00000 0.34437 32 A16 0.01434 0.02188 0.00000 0.34437 33 A17 -0.00642 -0.03105 0.00017 0.34441 34 A18 0.03297 -0.09502 0.00000 0.34441 35 A19 -0.10106 0.05842 0.00000 0.34441 36 A20 0.00432 -0.00668 -0.00339 0.34513 37 A21 0.00704 0.01035 0.00000 0.34596 38 A22 -0.00642 -0.03105 -0.00805 0.34710 39 A23 0.03297 -0.09502 0.00307 0.43988 40 A24 0.01434 0.02188 0.01346 0.46773 41 A25 -0.00048 0.00211 0.00000 0.49084 42 A26 -0.02171 -0.04615 0.00000 0.49084 43 A27 0.07549 -0.02813 0.000001000.00000 44 A28 0.07549 -0.02813 0.000001000.00000 45 A29 -0.00048 0.00211 0.000001000.00000 46 A30 -0.02171 -0.04615 0.000001000.00000 47 D1 0.00529 -0.02458 0.000001000.00000 48 D2 0.00662 -0.11307 0.000001000.00000 49 D3 -0.05103 0.05097 0.000001000.00000 50 D4 -0.04970 -0.03752 0.000001000.00000 51 D5 0.01185 0.15066 0.000001000.00000 52 D6 -0.07624 0.06138 0.000001000.00000 53 D7 -0.08505 0.16043 0.000001000.00000 54 D8 0.01315 0.06217 0.000001000.00000 55 D9 -0.07494 -0.02712 0.000001000.00000 56 D10 -0.08374 0.07194 0.000001000.00000 57 D11 -0.00529 0.02458 0.000001000.00000 58 D12 0.05103 -0.05097 0.000001000.00000 59 D13 -0.00662 0.11307 0.000001000.00000 60 D14 0.04970 0.03752 0.000001000.00000 61 D15 0.08374 -0.07194 0.000001000.00000 62 D16 -0.01315 -0.06217 0.000001000.00000 63 D17 0.07494 0.02712 0.000001000.00000 64 D18 0.08505 -0.16043 0.000001000.00000 65 D19 -0.01185 -0.15066 0.000001000.00000 66 D20 0.07624 -0.06138 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03666 0.00479 0.000001000.00000 69 D23 -0.08149 0.09453 0.000001000.00000 70 D24 0.03666 -0.00479 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.04483 0.08973 0.000001000.00000 73 D27 0.08149 -0.09453 0.000001000.00000 74 D28 0.04483 -0.08973 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08305 -0.00429 0.000001000.00000 77 D31 -0.08172 -0.09278 0.000001000.00000 78 D32 0.04545 -0.00455 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05187 -0.00509 0.000001000.00000 81 D35 0.09733 0.00054 0.000001000.00000 82 D36 0.05187 0.00509 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.04545 0.00455 0.000001000.00000 86 D40 -0.09733 -0.00054 0.000001000.00000 87 D41 0.08305 0.00429 0.000001000.00000 88 D42 0.08172 0.09278 0.000001000.00000 RFO step: Lambda0=3.211462721D-02 Lambda=-1.61415031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03295497 RMS(Int)= 0.00073676 Iteration 2 RMS(Cart)= 0.00052983 RMS(Int)= 0.00039099 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00039099 ClnCor: largest displacement from symmetrization is 2.67D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03476 -0.00458 0.00000 -0.00216 -0.00216 2.03260 R2 2.03772 -0.00350 0.00000 -0.00449 -0.00449 2.03323 R3 2.59731 0.00836 0.00000 0.00352 0.00321 2.60052 R4 2.04154 -0.00346 0.00000 -0.00089 -0.00089 2.04065 R5 2.62653 -0.00497 0.00000 -0.00670 -0.00706 2.61946 R6 2.04154 -0.00346 0.00000 -0.00089 -0.00089 2.04065 R7 2.59731 0.00836 0.00000 0.00352 0.00321 2.60052 R8 2.62653 -0.00497 0.00000 -0.00670 -0.00706 2.61946 R9 2.03476 -0.00458 0.00000 -0.00216 -0.00216 2.03260 R10 2.03772 -0.00350 0.00000 -0.00449 -0.00449 2.03323 R11 2.03745 -0.00492 0.00000 -0.00243 -0.00243 2.03501 R12 2.03887 -0.00403 0.00000 -0.00531 -0.00531 2.03356 R13 6.49926 -0.00826 0.00000 0.11585 0.11602 6.61528 R14 2.03745 -0.00492 0.00000 -0.00243 -0.00243 2.03501 R15 2.03887 -0.00403 0.00000 -0.00531 -0.00531 2.03356 R16 8.19686 -0.03119 0.00000 0.18327 0.18357 8.38043 A1 2.02598 0.00272 0.00000 0.01301 0.01243 2.03841 A2 2.18271 -0.00561 0.00000 -0.01603 -0.01621 2.16650 A3 2.05420 0.00340 0.00000 0.01050 0.01067 2.06487 A4 2.03696 -0.00429 0.00000 -0.00519 -0.00519 2.03177 A5 2.20970 0.00868 0.00000 0.00735 0.00707 2.21677 A6 2.03651 -0.00438 0.00000 -0.00229 -0.00228 2.03423 A7 2.03696 -0.00429 0.00000 -0.00519 -0.00519 2.03177 A8 2.03651 -0.00438 0.00000 -0.00229 -0.00228 2.03423 A9 2.20970 0.00868 0.00000 0.00735 0.00707 2.21677 A10 2.18271 -0.00561 0.00000 -0.01603 -0.01621 2.16650 A11 2.05420 0.00340 0.00000 0.01050 0.01067 2.06487 A12 2.02598 0.00272 0.00000 0.01301 0.01243 2.03841 A13 2.17081 -0.00588 0.00000 -0.01404 -0.01440 2.15641 A14 2.06941 0.00408 0.00000 0.01883 0.01941 2.08882 A15 1.06021 -0.00472 0.00000 0.00906 0.00905 1.06927 A16 1.98956 0.00349 0.00000 0.01414 0.01248 2.00204 A17 1.67992 -0.00379 0.00000 -0.02109 -0.02156 1.65835 A18 2.30077 0.00094 0.00000 -0.04308 -0.04328 2.25748 A19 1.06021 -0.00472 0.00000 0.00906 0.00905 1.06927 A20 2.17081 -0.00588 0.00000 -0.01404 -0.01440 2.15641 A21 2.06941 0.00408 0.00000 0.01883 0.01941 2.08882 A22 1.67992 -0.00379 0.00000 -0.02109 -0.02156 1.65835 A23 2.30077 0.00094 0.00000 -0.04308 -0.04328 2.25748 A24 1.98956 0.00349 0.00000 0.01414 0.01248 2.00204 A25 1.71194 -0.00231 0.00000 -0.00679 -0.00700 1.70494 A26 2.35881 -0.00178 0.00000 -0.02790 -0.02781 2.33100 A27 0.82627 -0.00134 0.00000 -0.00502 -0.00511 0.82116 A28 0.82627 -0.00134 0.00000 -0.00502 -0.00511 0.82116 A29 1.71194 -0.00231 0.00000 -0.00679 -0.00700 1.70494 A30 2.35881 -0.00178 0.00000 -0.02790 -0.02781 2.33100 D1 3.11713 -0.00001 0.00000 0.00004 -0.00014 3.11699 D2 -0.03061 0.00259 0.00000 -0.02635 -0.02635 -0.05696 D3 -0.24865 0.00324 0.00000 0.04265 0.04286 -0.20579 D4 2.88679 0.00584 0.00000 0.01626 0.01666 2.90345 D5 0.03983 -0.00261 0.00000 0.04815 0.04836 0.08819 D6 -2.73507 -0.00904 0.00000 -0.01787 -0.01828 -2.75334 D7 1.37652 -0.00760 0.00000 0.03618 0.03601 1.41253 D8 -3.10791 -0.00001 0.00000 0.02176 0.02211 -3.08580 D9 0.40038 -0.00644 0.00000 -0.04426 -0.04453 0.35585 D10 -1.77122 -0.00500 0.00000 0.00979 0.00976 -1.76146 D11 -3.11713 0.00001 0.00000 -0.00004 0.00014 -3.11699 D12 0.24865 -0.00324 0.00000 -0.04265 -0.04286 0.20579 D13 0.03061 -0.00259 0.00000 0.02635 0.02635 0.05696 D14 -2.88679 -0.00584 0.00000 -0.01626 -0.01666 -2.90345 D15 1.77122 0.00500 0.00000 -0.00979 -0.00976 1.76146 D16 3.10791 0.00001 0.00000 -0.02176 -0.02211 3.08580 D17 -0.40038 0.00644 0.00000 0.04426 0.04453 -0.35585 D18 -1.37652 0.00760 0.00000 -0.03618 -0.03601 -1.41253 D19 -0.03983 0.00261 0.00000 -0.04815 -0.04836 -0.08819 D20 2.73507 0.00904 0.00000 0.01787 0.01828 2.75334 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.94010 0.00332 0.00000 0.00608 0.00627 0.94638 D23 -1.33430 0.00163 0.00000 0.04881 0.04806 -1.28624 D24 -0.94010 -0.00332 0.00000 -0.00608 -0.00627 -0.94638 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.86719 -0.00169 0.00000 0.04273 0.04179 0.90898 D27 1.33430 -0.00163 0.00000 -0.04881 -0.04806 1.28624 D28 -0.86719 0.00169 0.00000 -0.04273 -0.04179 -0.90898 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.97202 -0.00170 0.00000 -0.00306 -0.00307 1.96895 D31 -1.17572 0.00090 0.00000 -0.02945 -0.02928 -1.20500 D32 0.85259 0.00501 0.00000 0.01338 0.01338 0.86596 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.68811 -0.00112 0.00000 -0.02593 -0.02558 -0.71369 D35 -1.60090 0.00612 0.00000 0.03931 0.03896 -1.56193 D36 0.68811 0.00112 0.00000 0.02593 0.02558 0.71369 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.85259 -0.00501 0.00000 -0.01338 -0.01338 -0.86596 D40 1.60090 -0.00612 0.00000 -0.03931 -0.03896 1.56193 D41 -1.97202 0.00170 0.00000 0.00306 0.00307 -1.96895 D42 1.17572 -0.00090 0.00000 0.02945 0.02928 1.20500 Item Value Threshold Converged? Maximum Force 0.031193 0.000450 NO RMS Force 0.005485 0.000300 NO Maximum Displacement 0.082292 0.001800 NO RMS Displacement 0.032912 0.001200 NO Predicted change in Energy= 4.683515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754242 0.274109 -0.043509 2 1 0 -0.713489 0.438126 1.018736 3 1 0 0.118486 0.547511 -0.610289 4 6 0 -1.748414 -0.435246 -0.677690 5 1 0 -1.678828 -0.503128 -1.753174 6 6 0 -4.103460 1.694886 0.046894 7 1 0 -4.173046 1.762768 1.122378 8 6 0 -5.097633 0.985531 -0.587288 9 1 0 -5.138385 0.821514 -1.649532 10 1 0 -5.970360 0.712129 -0.020507 11 6 0 -2.808415 -1.100905 -0.082096 12 1 0 -3.013964 -1.067674 0.974465 13 1 0 -3.303669 -1.895916 -0.611913 14 6 0 -3.043459 2.360545 -0.548700 15 1 0 -2.837910 2.327313 -1.605261 16 1 0 -2.548205 3.155555 -0.018883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075605 0.000000 3 H 1.075938 1.832449 0.000000 4 C 1.376136 2.170647 2.110846 0.000000 5 H 2.093302 3.082421 2.374945 1.079868 0.000000 6 C 3.639237 3.743772 4.424160 3.257104 3.735017 7 H 3.906868 3.705935 4.785001 3.735017 4.429922 8 C 4.434733 4.701029 5.234528 3.639237 3.906868 9 H 4.701029 5.181346 5.365612 3.743772 3.705935 10 H 5.234528 5.365612 6.119558 4.424160 4.785001 11 C 2.472202 2.822970 3.400443 1.386159 2.103760 12 H 2.818332 2.749832 3.864260 2.175132 3.088902 13 H 3.395831 3.849129 4.204935 2.134643 2.425375 14 C 3.138303 3.403132 3.645378 3.083865 3.393169 15 H 3.316081 3.868793 3.591371 3.111129 3.062148 16 H 3.394355 3.439078 3.776625 3.737318 4.141201 6 7 8 9 10 6 C 0.000000 7 H 1.079868 0.000000 8 C 1.376136 2.093302 0.000000 9 H 2.170647 3.082421 1.075605 0.000000 10 H 2.110846 2.374945 1.075938 1.832449 0.000000 11 C 3.083865 3.393169 3.138303 3.403132 3.645378 12 H 3.111129 3.062148 3.316081 3.868793 3.591371 13 H 3.737318 4.141201 3.394355 3.439078 3.776625 14 C 1.386159 2.103760 2.472202 2.822970 3.400443 15 H 2.175132 3.088902 2.818332 2.749832 3.864260 16 H 2.134643 2.425375 3.395831 3.849129 4.204935 11 12 13 14 15 11 C 0.000000 12 H 1.076882 0.000000 13 H 1.076116 1.812874 0.000000 14 C 3.500657 3.751478 4.264875 0.000000 15 H 3.751478 4.267543 4.363409 1.076882 0.000000 16 H 4.264875 4.363409 5.141962 1.076116 1.812874 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171695 -0.355711 0.271890 2 1 0 2.212448 -0.191694 1.334134 3 1 0 3.044423 -0.082309 -0.294891 4 6 0 1.177523 -1.065066 -0.362292 5 1 0 1.247109 -1.132948 -1.437776 6 6 0 -1.177523 1.065066 0.362292 7 1 0 -1.247109 1.132948 1.437776 8 6 0 -2.171695 0.355711 -0.271890 9 1 0 -2.212448 0.191694 -1.334134 10 1 0 -3.044423 0.082309 0.294891 11 6 0 0.117522 -1.730725 0.233302 12 1 0 -0.088027 -1.697494 1.289863 13 1 0 -0.377732 -2.525735 -0.296515 14 6 0 -0.117522 1.730725 -0.233302 15 1 0 0.088027 1.697494 -1.289863 16 1 0 0.377732 2.525735 0.296515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7387866 2.1893231 1.6709275 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.1020283164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.523090515 A.U. after 10 cycles Convg = 0.9613D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.021077129 0.015469325 -0.009109275 2 1 -0.002561491 -0.004775029 -0.002687097 3 1 -0.003822658 0.007244852 0.002157915 4 6 -0.004342479 -0.013906623 0.009243425 5 1 0.003237474 -0.005003738 0.003300117 6 6 0.004342479 0.013906623 -0.009243425 7 1 -0.003237474 0.005003738 -0.003300117 8 6 0.021077129 -0.015469325 0.009109275 9 1 0.002561491 0.004775029 0.002687097 10 1 0.003822658 -0.007244852 -0.002157915 11 6 -0.007777125 0.001627978 -0.005195578 12 1 0.006369973 0.001848598 -0.002649171 13 1 -0.003138155 0.007058365 -0.002027028 14 6 0.007777125 -0.001627978 0.005195578 15 1 -0.006369973 -0.001848598 0.002649171 16 1 0.003138155 -0.007058365 0.002027028 ------------------------------------------------------------------- Cartesian Forces: Max 0.021077129 RMS 0.007702497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029910013 RMS 0.004754369 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.00272 0.00468 0.01139 0.01996 0.02146 Eigenvalues --- 0.02236 0.02322 0.02353 0.02890 0.03123 Eigenvalues --- 0.03126 0.03204 0.03835 0.04095 0.06157 Eigenvalues --- 0.06750 0.08817 0.09492 0.10033 0.11015 Eigenvalues --- 0.11662 0.12173 0.13711 0.13979 0.15992 Eigenvalues --- 0.15998 0.17144 0.21918 0.34363 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34513 0.34596 0.34705 0.44279 0.46834 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R13 D18 D7 D19 1 0.81030 0.35545 -0.14823 0.14823 -0.13299 D5 A23 A18 D2 D13 1 0.13299 -0.11331 -0.11331 -0.09478 0.09478 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8104 Tangent TS vect // Eig F Eigenval 1 R1 -0.00049 -0.00232 0.01402 0.01996 2 R2 0.00004 0.00302 0.00000 0.00468 3 R3 0.03726 0.00580 0.00000 0.01139 4 R4 -0.00128 -0.00293 -0.03167 -0.00272 5 R5 -0.03726 0.00577 0.00000 0.02146 6 R6 -0.00128 -0.00293 0.00009 0.02236 7 R7 0.03726 0.00580 0.00579 0.02322 8 R8 -0.03726 0.00577 0.00000 0.02353 9 R9 -0.00049 -0.00232 0.00869 0.02890 10 R10 0.00004 0.00302 0.00349 0.03123 11 R11 -0.00313 -0.00361 0.00000 0.03126 12 R12 -0.00372 0.00263 0.00000 0.03204 13 R13 0.65965 0.67427 -0.00576 0.03835 14 R14 -0.00313 -0.00361 0.00000 0.04095 15 R15 -0.00372 0.00263 0.00000 0.06157 16 R16 -0.61812 -0.31588 0.01102 0.06750 17 A1 -0.00966 -0.05661 -0.00617 0.08817 18 A2 -0.00023 0.00629 0.00000 0.09492 19 A3 0.00206 0.06941 0.00000 0.10033 20 A4 -0.01429 -0.00786 -0.00560 0.11015 21 A5 0.01796 0.01616 0.00000 0.11662 22 A6 -0.00368 -0.00783 -0.00446 0.12173 23 A7 -0.01429 -0.00786 -0.00905 0.13711 24 A8 -0.00368 -0.00783 0.00000 0.13979 25 A9 0.01796 0.01616 0.00000 0.15992 26 A10 -0.00023 0.00629 -0.00029 0.15998 27 A11 0.00206 0.06941 0.00000 0.17144 28 A12 -0.00966 -0.05661 0.01195 0.21918 29 A13 0.00208 0.01781 -0.00697 0.34363 30 A14 0.00408 0.01916 0.00026 0.34437 31 A15 -0.10289 -0.05978 0.00000 0.34437 32 A16 0.01590 -0.00576 0.00000 0.34437 33 A17 -0.00785 -0.00221 0.00014 0.34441 34 A18 0.03369 -0.02985 0.00000 0.34441 35 A19 -0.10289 -0.05978 0.00000 0.34441 36 A20 0.00208 0.01781 -0.00265 0.34513 37 A21 0.00408 0.01916 0.00000 0.34596 38 A22 -0.00785 -0.00221 -0.00627 0.34705 39 A23 0.03369 -0.02985 0.00326 0.44279 40 A24 0.01590 -0.00576 0.00968 0.46834 41 A25 -0.00044 -0.02654 0.00000 0.49084 42 A26 -0.02543 -0.07755 0.00000 0.49084 43 A27 0.07679 0.07846 0.000001000.00000 44 A28 0.07679 0.07846 0.000001000.00000 45 A29 -0.00044 -0.02654 0.000001000.00000 46 A30 -0.02543 -0.07755 0.000001000.00000 47 D1 0.00458 -0.04409 0.000001000.00000 48 D2 0.00435 -0.02602 0.000001000.00000 49 D3 -0.04879 0.07837 0.000001000.00000 50 D4 -0.04903 0.09644 0.000001000.00000 51 D5 0.01414 0.00052 0.000001000.00000 52 D6 -0.07846 -0.12581 0.000001000.00000 53 D7 -0.08297 -0.06475 0.000001000.00000 54 D8 0.01374 0.01861 0.000001000.00000 55 D9 -0.07886 -0.10771 0.000001000.00000 56 D10 -0.08337 -0.04666 0.000001000.00000 57 D11 -0.00458 0.04409 0.000001000.00000 58 D12 0.04879 -0.07837 0.000001000.00000 59 D13 -0.00435 0.02602 0.000001000.00000 60 D14 0.04903 -0.09644 0.000001000.00000 61 D15 0.08337 0.04666 0.000001000.00000 62 D16 -0.01374 -0.01861 0.000001000.00000 63 D17 0.07886 0.10771 0.000001000.00000 64 D18 0.08297 0.06475 0.000001000.00000 65 D19 -0.01414 -0.00052 0.000001000.00000 66 D20 0.07846 0.12581 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03677 -0.03944 0.000001000.00000 69 D23 -0.07710 -0.00600 0.000001000.00000 70 D24 0.03677 0.03944 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.04033 0.03344 0.000001000.00000 73 D27 0.07710 0.00600 0.000001000.00000 74 D28 0.04033 -0.03344 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08418 -0.07934 0.000001000.00000 77 D31 -0.08441 -0.06127 0.000001000.00000 78 D32 0.04706 0.00943 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05221 -0.25129 0.000001000.00000 81 D35 0.09927 0.26071 0.000001000.00000 82 D36 0.05221 0.25129 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.04706 -0.00943 0.000001000.00000 86 D40 -0.09927 -0.26071 0.000001000.00000 87 D41 0.08418 0.07934 0.000001000.00000 88 D42 0.08441 0.06127 0.000001000.00000 RFO step: Lambda0=2.719315824D-02 Lambda=-3.59062272D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.137 Iteration 1 RMS(Cart)= 0.03034406 RMS(Int)= 0.00391629 Iteration 2 RMS(Cart)= 0.00591461 RMS(Int)= 0.00033360 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00033358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033358 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 -0.00348 0.00000 -0.00085 -0.00085 2.03174 R2 2.03323 -0.00240 0.00000 -0.00153 -0.00153 2.03169 R3 2.60052 0.00645 0.00000 0.00014 -0.00005 2.60047 R4 2.04065 -0.00276 0.00000 -0.00032 -0.00032 2.04033 R5 2.61946 -0.00312 0.00000 -0.00195 -0.00221 2.61725 R6 2.04065 -0.00276 0.00000 -0.00032 -0.00032 2.04033 R7 2.60052 0.00645 0.00000 0.00014 -0.00005 2.60047 R8 2.61946 -0.00312 0.00000 -0.00195 -0.00221 2.61725 R9 2.03260 -0.00348 0.00000 -0.00085 -0.00085 2.03174 R10 2.03323 -0.00240 0.00000 -0.00153 -0.00153 2.03169 R11 2.03501 -0.00376 0.00000 -0.00057 -0.00057 2.03444 R12 2.03356 -0.00277 0.00000 -0.00143 -0.00143 2.03213 R13 6.61528 -0.00779 0.00000 -0.23713 -0.23683 6.37845 R14 2.03501 -0.00376 0.00000 -0.00057 -0.00057 2.03444 R15 2.03356 -0.00277 0.00000 -0.00143 -0.00143 2.03213 R16 8.38043 -0.02991 0.00000 -0.02693 -0.02688 8.35355 A1 2.03841 0.00177 0.00000 0.01514 0.01394 2.05235 A2 2.16650 -0.00402 0.00000 -0.00569 -0.00602 2.16048 A3 2.06487 0.00252 0.00000 -0.01572 -0.01491 2.04996 A4 2.03177 -0.00309 0.00000 0.00069 0.00074 2.03251 A5 2.21677 0.00646 0.00000 -0.00018 -0.00030 2.21648 A6 2.03423 -0.00330 0.00000 -0.00037 -0.00032 2.03391 A7 2.03177 -0.00309 0.00000 0.00069 0.00074 2.03251 A8 2.03423 -0.00330 0.00000 -0.00037 -0.00032 2.03391 A9 2.21677 0.00646 0.00000 -0.00018 -0.00030 2.21648 A10 2.16650 -0.00402 0.00000 -0.00569 -0.00602 2.16048 A11 2.06487 0.00252 0.00000 -0.01572 -0.01491 2.04996 A12 2.03841 0.00177 0.00000 0.01514 0.01394 2.05235 A13 2.15641 -0.00432 0.00000 -0.00876 -0.00893 2.14747 A14 2.08882 0.00271 0.00000 -0.00236 -0.00247 2.08635 A15 1.06927 -0.00398 0.00000 0.00780 0.00759 1.07686 A16 2.00204 0.00268 0.00000 0.00168 0.00135 2.00339 A17 1.65835 -0.00253 0.00000 0.00076 0.00084 1.65920 A18 2.25748 0.00077 0.00000 0.01767 0.01773 2.27522 A19 1.06927 -0.00398 0.00000 0.00780 0.00759 1.07686 A20 2.15641 -0.00432 0.00000 -0.00876 -0.00893 2.14747 A21 2.08882 0.00271 0.00000 -0.00236 -0.00247 2.08635 A22 1.65835 -0.00253 0.00000 0.00076 0.00084 1.65920 A23 2.25748 0.00077 0.00000 0.01767 0.01773 2.27522 A24 2.00204 0.00268 0.00000 0.00168 0.00135 2.00339 A25 1.70494 -0.00164 0.00000 0.00513 0.00456 1.70950 A26 2.33100 -0.00146 0.00000 0.02515 0.02433 2.35533 A27 0.82116 -0.00045 0.00000 -0.01919 -0.01902 0.80214 A28 0.82116 -0.00045 0.00000 -0.01919 -0.01902 0.80214 A29 1.70494 -0.00164 0.00000 0.00513 0.00456 1.70950 A30 2.33100 -0.00146 0.00000 0.02515 0.02433 2.35533 D1 3.11699 0.00035 0.00000 0.01837 0.01817 3.13516 D2 -0.05696 0.00310 0.00000 0.02341 0.02333 -0.03363 D3 -0.20579 0.00239 0.00000 -0.02214 -0.02190 -0.22769 D4 2.90345 0.00515 0.00000 -0.01711 -0.01674 2.88671 D5 0.08819 -0.00326 0.00000 -0.01764 -0.01758 0.07060 D6 -2.75334 -0.00815 0.00000 0.02055 0.02040 -2.73295 D7 1.41253 -0.00693 0.00000 -0.00374 -0.00383 1.40870 D8 -3.08580 -0.00050 0.00000 -0.01258 -0.01240 -3.09820 D9 0.35585 -0.00539 0.00000 0.02561 0.02558 0.38143 D10 -1.76146 -0.00417 0.00000 0.00132 0.00135 -1.76011 D11 -3.11699 -0.00035 0.00000 -0.01837 -0.01817 -3.13516 D12 0.20579 -0.00239 0.00000 0.02214 0.02190 0.22769 D13 0.05696 -0.00310 0.00000 -0.02341 -0.02333 0.03363 D14 -2.90345 -0.00515 0.00000 0.01711 0.01674 -2.88671 D15 1.76146 0.00417 0.00000 -0.00132 -0.00135 1.76011 D16 3.08580 0.00050 0.00000 0.01258 0.01240 3.09820 D17 -0.35585 0.00539 0.00000 -0.02561 -0.02558 -0.38143 D18 -1.41253 0.00693 0.00000 0.00374 0.00383 -1.40870 D19 -0.08819 0.00326 0.00000 0.01764 0.01758 -0.07060 D20 2.75334 0.00815 0.00000 -0.02055 -0.02040 2.73295 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.94638 0.00238 0.00000 0.01301 0.01309 0.95946 D23 -1.28624 0.00061 0.00000 -0.00360 -0.00364 -1.28988 D24 -0.94638 -0.00238 0.00000 -0.01301 -0.01309 -0.95946 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.90898 -0.00178 0.00000 -0.01660 -0.01673 0.89225 D27 1.28624 -0.00061 0.00000 0.00360 0.00364 1.28988 D28 -0.90898 0.00178 0.00000 0.01660 0.01673 -0.89225 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.96895 -0.00151 0.00000 0.02392 0.02407 1.99302 D31 -1.20500 0.00124 0.00000 0.02896 0.02923 -1.17577 D32 0.86596 0.00393 0.00000 0.00241 0.00237 0.86833 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.71369 -0.00117 0.00000 0.06979 0.07043 -0.64327 D35 -1.56193 0.00510 0.00000 -0.06738 -0.06806 -1.63000 D36 0.71369 0.00117 0.00000 -0.06979 -0.07043 0.64327 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.86596 -0.00393 0.00000 -0.00241 -0.00237 -0.86833 D40 1.56193 -0.00510 0.00000 0.06738 0.06806 1.63000 D41 -1.96895 0.00151 0.00000 -0.02392 -0.02407 -1.99302 D42 1.20500 -0.00124 0.00000 -0.02896 -0.02923 1.17577 Item Value Threshold Converged? Maximum Force 0.029910 0.000450 NO RMS Force 0.004754 0.000300 NO Maximum Displacement 0.118662 0.001800 NO RMS Displacement 0.035854 0.001200 NO Predicted change in Energy=-6.917002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757168 0.301501 -0.043594 2 1 0 -0.716595 0.449770 1.020512 3 1 0 0.123906 0.536652 -0.613075 4 6 0 -1.757659 -0.395448 -0.681529 5 1 0 -1.684293 -0.466622 -1.756377 6 6 0 -4.094215 1.655087 0.050733 7 1 0 -4.167582 1.726262 1.125580 8 6 0 -5.094706 0.958139 -0.587202 9 1 0 -5.135280 0.809870 -1.651309 10 1 0 -5.975780 0.722987 -0.017721 11 6 0 -2.831618 -1.040150 -0.090630 12 1 0 -3.027671 -1.004881 0.967359 13 1 0 -3.321658 -1.841969 -0.613453 14 6 0 -3.020257 2.299790 -0.540166 15 1 0 -2.824203 2.264520 -1.598155 16 1 0 -2.530217 3.101609 -0.017344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075153 0.000000 3 H 1.075126 1.839184 0.000000 4 C 1.376110 2.166830 2.100900 0.000000 5 H 2.093608 3.080150 2.362896 1.079697 0.000000 6 C 3.602357 3.715048 4.414078 3.193806 3.684430 7 H 3.876575 3.681003 4.780686 3.684430 4.391029 8 C 4.420511 4.691593 5.235669 3.602357 3.876575 9 H 4.691593 5.176203 5.367644 3.715048 3.681003 10 H 5.235669 5.367644 6.131503 4.414078 4.780686 11 C 2.470947 2.815639 3.390335 1.384988 2.102380 12 H 2.807818 2.731283 3.847925 2.168679 3.084335 13 H 3.390547 3.835136 4.186854 2.131467 2.424628 14 C 3.059626 3.341429 3.605513 2.979671 3.304089 15 H 3.246958 3.820046 3.556298 3.008845 2.963709 16 H 3.314362 3.376184 3.738751 3.642443 4.058583 6 7 8 9 10 6 C 0.000000 7 H 1.079697 0.000000 8 C 1.376110 2.093608 0.000000 9 H 2.166830 3.080150 1.075153 0.000000 10 H 2.100900 2.362896 1.075126 1.839184 0.000000 11 C 2.979671 3.304089 3.059626 3.341429 3.605513 12 H 3.008845 2.963709 3.246958 3.820046 3.556298 13 H 3.642443 4.058583 3.314362 3.376184 3.738751 14 C 1.384988 2.102380 2.470947 2.815639 3.390335 15 H 2.168679 3.084335 2.807818 2.731283 3.847925 16 H 2.131467 2.424628 3.390547 3.835136 4.186854 11 12 13 14 15 11 C 0.000000 12 H 1.076578 0.000000 13 H 1.075359 1.812763 0.000000 14 C 3.375332 3.632290 4.153358 0.000000 15 H 3.632290 4.160798 4.252100 1.076578 0.000000 16 H 4.153358 4.252100 5.041894 1.075359 1.812763 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168769 -0.328319 0.271804 2 1 0 2.209343 -0.180050 1.335910 3 1 0 3.049843 -0.093168 -0.297677 4 6 0 1.168278 -1.025267 -0.366131 5 1 0 1.241644 -1.096442 -1.440978 6 6 0 -1.168278 1.025267 0.366131 7 1 0 -1.241644 1.096442 1.440978 8 6 0 -2.168769 0.328319 -0.271804 9 1 0 -2.209343 0.180050 -1.335910 10 1 0 -3.049843 0.093168 0.297677 11 6 0 0.094319 -1.669970 0.224768 12 1 0 -0.101734 -1.634700 1.282757 13 1 0 -0.395721 -2.471789 -0.298055 14 6 0 -0.094319 1.669970 -0.224768 15 1 0 0.101734 1.634700 -1.282757 16 1 0 0.395721 2.471789 0.298055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8762530 2.2524613 1.7248818 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8947134556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.523842982 A.U. after 11 cycles Convg = 0.2269D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.023208460 0.012124620 -0.010342228 2 1 -0.002028035 -0.003414724 -0.002821590 3 1 -0.002636404 0.009569345 0.003028638 4 6 -0.005284220 -0.014622035 0.008660695 5 1 0.003379007 -0.004961093 0.003109866 6 6 0.005284220 0.014622035 -0.008660695 7 1 -0.003379007 0.004961093 -0.003109866 8 6 0.023208460 -0.012124620 0.010342228 9 1 0.002028035 0.003414724 0.002821590 10 1 0.002636404 -0.009569345 -0.003028638 11 6 -0.007074383 -0.001993218 -0.004295249 12 1 0.005432057 0.001647211 -0.002520809 13 1 -0.003592954 0.006518374 -0.002218605 14 6 0.007074383 0.001993218 0.004295249 15 1 -0.005432057 -0.001647211 0.002520809 16 1 0.003592954 -0.006518374 0.002218605 ------------------------------------------------------------------- Cartesian Forces: Max 0.023208460 RMS 0.007793779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031144664 RMS 0.004906708 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.00219 0.00474 0.01112 0.01703 0.01966 Eigenvalues --- 0.02128 0.02345 0.02352 0.02868 0.03052 Eigenvalues --- 0.03079 0.03126 0.03848 0.04051 0.06228 Eigenvalues --- 0.06909 0.08681 0.09627 0.10138 0.11314 Eigenvalues --- 0.11680 0.12168 0.13697 0.14048 0.15994 Eigenvalues --- 0.16002 0.17157 0.21566 0.34385 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34509 0.34596 0.34696 0.43960 0.46745 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R13 D18 D7 D19 1 0.80546 0.34462 -0.15055 0.15055 -0.14661 D5 A23 A18 D2 D13 1 0.14661 -0.10608 -0.10608 -0.10530 0.10530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00078 0.00177 -0.03220 -0.00219 2 R2 -0.00028 -0.00111 0.00000 0.00474 3 R3 0.03753 0.00629 0.00000 0.01112 4 R4 -0.00148 0.00231 0.01727 0.01703 5 R5 -0.03767 -0.00414 0.00000 0.01966 6 R6 -0.00148 0.00231 0.00060 0.02128 7 R7 0.03753 0.00629 -0.00458 0.02345 8 R8 -0.03767 -0.00414 0.00000 0.02352 9 R9 -0.00078 0.00177 -0.00782 0.02868 10 R10 -0.00028 -0.00111 0.00000 0.03052 11 R11 -0.00344 0.00246 0.00667 0.03079 12 R12 -0.00410 -0.00289 0.00000 0.03126 13 R13 0.65305 0.34462 -0.00401 0.03848 14 R14 -0.00344 0.00246 0.00000 0.04051 15 R15 -0.00410 -0.00289 0.00000 0.06228 16 R16 -0.62280 0.80546 0.00915 0.06909 17 A1 -0.00779 0.02320 -0.00553 0.08681 18 A2 -0.00077 -0.00361 0.00000 0.09627 19 A3 -0.00128 -0.00672 0.00000 0.10138 20 A4 -0.01513 -0.00685 -0.00472 0.11314 21 A5 0.01981 -0.00126 0.00000 0.11680 22 A6 -0.00468 0.00645 -0.00556 0.12168 23 A7 -0.01513 -0.00685 -0.00926 0.13697 24 A8 -0.00468 0.00645 0.00000 0.14048 25 A9 0.01981 -0.00126 0.00000 0.15994 26 A10 -0.00077 -0.00361 -0.00099 0.16002 27 A11 -0.00128 -0.00672 0.00000 0.17157 28 A12 -0.00779 0.02320 0.01331 0.21566 29 A13 0.00202 -0.00316 -0.00561 0.34385 30 A14 0.00692 0.00910 0.00016 0.34437 31 A15 -0.10459 0.05831 0.00000 0.34437 32 A16 0.01636 0.02227 0.00000 0.34437 33 A17 -0.01018 -0.03224 0.00000 0.34441 34 A18 0.03523 -0.10608 0.00000 0.34441 35 A19 -0.10459 0.05831 0.00026 0.34441 36 A20 0.00202 -0.00316 -0.00275 0.34509 37 A21 0.00692 0.00910 0.00000 0.34596 38 A22 -0.01018 -0.03224 -0.00584 0.34696 39 A23 0.03523 -0.10608 0.00601 0.43960 40 A24 0.01636 0.02227 0.00999 0.46745 41 A25 0.00122 0.00474 0.00000 0.49084 42 A26 -0.02248 -0.04581 0.00000 0.49084 43 A27 0.07365 -0.02465 0.000001000.00000 44 A28 0.07365 -0.02465 0.000001000.00000 45 A29 0.00122 0.00474 0.000001000.00000 46 A30 -0.02248 -0.04581 0.000001000.00000 47 D1 0.00498 -0.02886 0.000001000.00000 48 D2 0.00499 -0.10530 0.000001000.00000 49 D3 -0.04869 0.04288 0.000001000.00000 50 D4 -0.04868 -0.03356 0.000001000.00000 51 D5 0.01350 0.14661 0.000001000.00000 52 D6 -0.07985 0.04174 0.000001000.00000 53 D7 -0.08530 0.15055 0.000001000.00000 54 D8 0.01337 0.06994 0.000001000.00000 55 D9 -0.07998 -0.03493 0.000001000.00000 56 D10 -0.08543 0.07388 0.000001000.00000 57 D11 -0.00498 0.02886 0.000001000.00000 58 D12 0.04869 -0.04288 0.000001000.00000 59 D13 -0.00499 0.10530 0.000001000.00000 60 D14 0.04868 0.03356 0.000001000.00000 61 D15 0.08543 -0.07388 0.000001000.00000 62 D16 -0.01337 -0.06994 0.000001000.00000 63 D17 0.07998 0.03493 0.000001000.00000 64 D18 0.08530 -0.15055 0.000001000.00000 65 D19 -0.01350 -0.14661 0.000001000.00000 66 D20 0.07985 -0.04174 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03657 0.00018 0.000001000.00000 69 D23 -0.07802 0.08824 0.000001000.00000 70 D24 0.03657 -0.00018 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.04145 0.08805 0.000001000.00000 73 D27 0.07802 -0.08824 0.000001000.00000 74 D28 0.04145 -0.08805 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08504 -0.01342 0.000001000.00000 77 D31 -0.08503 -0.08986 0.000001000.00000 78 D32 0.04941 -0.00470 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.04933 -0.01398 0.000001000.00000 81 D35 0.09874 0.00928 0.000001000.00000 82 D36 0.04933 0.01398 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.04941 0.00470 0.000001000.00000 86 D40 -0.09874 -0.00928 0.000001000.00000 87 D41 0.08504 0.01342 0.000001000.00000 88 D42 0.08503 0.08986 0.000001000.00000 RFO step: Lambda0=3.112855759D-02 Lambda=-1.57661453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03330641 RMS(Int)= 0.00069020 Iteration 2 RMS(Cart)= 0.00051686 RMS(Int)= 0.00038762 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00038762 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03174 -0.00334 0.00000 -0.00161 -0.00161 2.03014 R2 2.03169 -0.00167 0.00000 -0.00217 -0.00217 2.02952 R3 2.60047 0.00755 0.00000 0.00434 0.00399 2.60446 R4 2.04033 -0.00254 0.00000 -0.00098 -0.00098 2.03935 R5 2.61725 -0.00205 0.00000 -0.00314 -0.00353 2.61371 R6 2.04033 -0.00254 0.00000 -0.00098 -0.00098 2.03935 R7 2.60047 0.00755 0.00000 0.00434 0.00399 2.60446 R8 2.61725 -0.00205 0.00000 -0.00314 -0.00353 2.61371 R9 2.03174 -0.00334 0.00000 -0.00161 -0.00161 2.03014 R10 2.03169 -0.00167 0.00000 -0.00217 -0.00217 2.02952 R11 2.03444 -0.00341 0.00000 -0.00180 -0.00180 2.03264 R12 2.03213 -0.00214 0.00000 -0.00291 -0.00291 2.02922 R13 6.37845 -0.00427 0.00000 0.15653 0.15675 6.53520 R14 2.03444 -0.00341 0.00000 -0.00180 -0.00180 2.03264 R15 2.03213 -0.00214 0.00000 -0.00291 -0.00291 2.02922 R16 8.35355 -0.03114 0.00000 0.16313 0.16342 8.51697 A1 2.05235 0.00097 0.00000 0.00644 0.00571 2.05806 A2 2.16048 -0.00370 0.00000 -0.00963 -0.00986 2.15062 A3 2.04996 0.00314 0.00000 0.01046 0.01087 2.06083 A4 2.03251 -0.00342 0.00000 -0.00503 -0.00497 2.02754 A5 2.21648 0.00662 0.00000 0.00643 0.00619 2.22266 A6 2.03391 -0.00313 0.00000 -0.00178 -0.00171 2.03220 A7 2.03251 -0.00342 0.00000 -0.00503 -0.00497 2.02754 A8 2.03391 -0.00313 0.00000 -0.00178 -0.00171 2.03220 A9 2.21648 0.00662 0.00000 0.00643 0.00619 2.22266 A10 2.16048 -0.00370 0.00000 -0.00963 -0.00986 2.15062 A11 2.04996 0.00314 0.00000 0.01046 0.01087 2.06083 A12 2.05235 0.00097 0.00000 0.00644 0.00571 2.05806 A13 2.14747 -0.00394 0.00000 -0.00713 -0.00751 2.13996 A14 2.08635 0.00312 0.00000 0.01379 0.01413 2.10049 A15 1.07686 -0.00486 0.00000 0.00746 0.00730 1.08416 A16 2.00339 0.00220 0.00000 0.01135 0.00979 2.01319 A17 1.65920 -0.00257 0.00000 -0.01649 -0.01689 1.64231 A18 2.27522 0.00144 0.00000 -0.04507 -0.04511 2.23011 A19 1.07686 -0.00486 0.00000 0.00746 0.00730 1.08416 A20 2.14747 -0.00394 0.00000 -0.00713 -0.00751 2.13996 A21 2.08635 0.00312 0.00000 0.01379 0.01413 2.10049 A22 1.65920 -0.00257 0.00000 -0.01649 -0.01689 1.64231 A23 2.27522 0.00144 0.00000 -0.04507 -0.04511 2.23011 A24 2.00339 0.00220 0.00000 0.01135 0.00979 2.01319 A25 1.70950 -0.00153 0.00000 -0.00391 -0.00413 1.70536 A26 2.35533 -0.00118 0.00000 -0.02802 -0.02811 2.32722 A27 0.80214 -0.00038 0.00000 0.00153 0.00145 0.80359 A28 0.80214 -0.00038 0.00000 0.00153 0.00145 0.80359 A29 1.70950 -0.00153 0.00000 -0.00391 -0.00413 1.70536 A30 2.35533 -0.00118 0.00000 -0.02802 -0.02811 2.32722 D1 3.13516 0.00003 0.00000 -0.00377 -0.00401 3.13114 D2 -0.03363 0.00294 0.00000 -0.02128 -0.02133 -0.05496 D3 -0.22769 0.00238 0.00000 0.03612 0.03639 -0.19130 D4 2.88671 0.00529 0.00000 0.01861 0.01907 2.90578 D5 0.07060 -0.00314 0.00000 0.04003 0.04020 0.11081 D6 -2.73295 -0.00854 0.00000 -0.02650 -0.02692 -2.75987 D7 1.40870 -0.00779 0.00000 0.02814 0.02794 1.43663 D8 -3.09820 -0.00023 0.00000 0.02246 0.02280 -3.07540 D9 0.38143 -0.00563 0.00000 -0.04407 -0.04433 0.33710 D10 -1.76011 -0.00488 0.00000 0.01057 0.01054 -1.74957 D11 -3.13516 -0.00003 0.00000 0.00377 0.00401 -3.13114 D12 0.22769 -0.00238 0.00000 -0.03612 -0.03639 0.19130 D13 0.03363 -0.00294 0.00000 0.02128 0.02133 0.05496 D14 -2.88671 -0.00529 0.00000 -0.01861 -0.01907 -2.90578 D15 1.76011 0.00488 0.00000 -0.01057 -0.01054 1.74957 D16 3.09820 0.00023 0.00000 -0.02246 -0.02280 3.07540 D17 -0.38143 0.00563 0.00000 0.04407 0.04433 -0.33710 D18 -1.40870 0.00779 0.00000 -0.02814 -0.02794 -1.43663 D19 -0.07060 0.00314 0.00000 -0.04003 -0.04020 -0.11081 D20 2.73295 0.00854 0.00000 0.02650 0.02692 2.75987 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.95946 0.00176 0.00000 0.00051 0.00072 0.96018 D23 -1.28988 0.00022 0.00000 0.03826 0.03761 -1.25227 D24 -0.95946 -0.00176 0.00000 -0.00051 -0.00072 -0.96018 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.89225 -0.00154 0.00000 0.03775 0.03689 0.92914 D27 1.28988 -0.00022 0.00000 -0.03826 -0.03761 1.25227 D28 -0.89225 0.00154 0.00000 -0.03775 -0.03689 -0.92914 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.99302 -0.00180 0.00000 -0.01163 -0.01161 1.98142 D31 -1.17577 0.00111 0.00000 -0.02914 -0.02892 -1.20469 D32 0.86833 0.00366 0.00000 0.01121 0.01122 0.87955 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -0.64327 -0.00263 0.00000 -0.03749 -0.03701 -0.68027 D35 -1.63000 0.00629 0.00000 0.04871 0.04823 -1.58177 D36 0.64327 0.00263 0.00000 0.03749 0.03701 0.68027 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.86833 -0.00366 0.00000 -0.01121 -0.01122 -0.87955 D40 1.63000 -0.00629 0.00000 -0.04871 -0.04823 1.58177 D41 -1.99302 0.00180 0.00000 0.01163 0.01161 -1.98142 D42 1.17577 -0.00111 0.00000 0.02914 0.02892 1.20469 Item Value Threshold Converged? Maximum Force 0.031145 0.000450 NO RMS Force 0.004907 0.000300 NO Maximum Displacement 0.072587 0.001800 NO RMS Displacement 0.033221 0.001200 NO Predicted change in Energy= 4.297934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718927 0.268596 -0.038164 2 1 0 -0.681846 0.412596 1.025797 3 1 0 0.149215 0.533920 -0.612064 4 6 0 -1.729201 -0.422220 -0.671889 5 1 0 -1.658351 -0.489444 -1.746638 6 6 0 -4.122674 1.681860 0.041092 7 1 0 -4.193523 1.749084 1.115842 8 6 0 -5.132948 0.991043 -0.592632 9 1 0 -5.170029 0.847044 -1.656594 10 1 0 -6.001089 0.725719 -0.018733 11 6 0 -2.794642 -1.078561 -0.082767 12 1 0 -2.994621 -1.027975 0.972896 13 1 0 -3.312562 -1.856217 -0.612010 14 6 0 -3.057232 2.338201 -0.548029 15 1 0 -2.857253 2.287615 -1.603692 16 1 0 -2.539313 3.115856 -0.018786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074302 0.000000 3 H 1.073978 1.840644 0.000000 4 C 1.378219 2.162408 2.108608 0.000000 5 H 2.091896 3.074677 2.366819 1.079178 0.000000 6 C 3.686338 3.797364 4.471399 3.265610 3.739442 7 H 3.949227 3.758482 4.829250 3.739442 4.430789 8 C 4.506989 4.771397 5.301941 3.686338 3.949227 9 H 4.771397 5.246690 5.429866 3.797364 3.758482 10 H 5.301941 5.429866 6.181834 4.471399 4.829250 11 C 2.474959 2.813605 3.398021 1.383118 2.099210 12 H 2.807512 2.725247 3.851664 2.161838 3.077579 13 H 3.401628 3.840650 4.206739 2.137045 2.427315 14 C 3.164000 3.439091 3.679787 3.065768 3.374775 15 H 3.331629 3.893881 3.619064 3.079605 3.028177 16 H 3.379508 3.442232 3.774461 3.687928 4.093869 6 7 8 9 10 6 C 0.000000 7 H 1.079178 0.000000 8 C 1.378219 2.091896 0.000000 9 H 2.162408 3.074677 1.074302 0.000000 10 H 2.108608 2.366819 1.073978 1.840644 0.000000 11 C 3.065768 3.374775 3.164000 3.439091 3.679787 12 H 3.079605 3.028177 3.331629 3.893881 3.619064 13 H 3.687928 4.093869 3.379508 3.442232 3.774461 14 C 1.383118 2.099210 2.474959 2.813605 3.398021 15 H 2.161838 3.077579 2.807512 2.725247 3.851664 16 H 2.137045 2.427315 3.401628 3.840650 4.206739 11 12 13 14 15 11 C 0.000000 12 H 1.075627 0.000000 13 H 1.073819 1.816314 0.000000 14 C 3.458278 3.694357 4.202669 0.000000 15 H 3.694357 4.201286 4.285100 1.075627 0.000000 16 H 4.202669 4.285100 5.066689 1.073819 1.816314 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207011 -0.361223 0.277234 2 1 0 2.244091 -0.217224 1.341196 3 1 0 3.075152 -0.095899 -0.296666 4 6 0 1.196736 -1.052040 -0.356490 5 1 0 1.267586 -1.119264 -1.431240 6 6 0 -1.196736 1.052040 0.356490 7 1 0 -1.267586 1.119264 1.431240 8 6 0 -2.207011 0.361223 -0.277234 9 1 0 -2.244091 0.217224 -1.341196 10 1 0 -3.075152 0.095899 0.296666 11 6 0 0.131295 -1.708381 0.232631 12 1 0 -0.068684 -1.657795 1.288294 13 1 0 -0.386624 -2.486037 -0.296612 14 6 0 -0.131295 1.708381 -0.232631 15 1 0 0.068684 1.657795 -1.288294 16 1 0 0.386624 2.486037 0.296612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8381155 2.1464574 1.6567616 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.9958768434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.519546481 A.U. after 10 cycles Convg = 0.8147D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.026083625 0.012199403 -0.009404334 2 1 -0.000872571 -0.003112071 -0.002032926 3 1 -0.002187380 0.007866350 0.002791936 4 6 -0.001823374 -0.013893320 0.005813781 5 1 0.002993339 -0.004555355 0.002417644 6 6 0.001823374 0.013893320 -0.005813781 7 1 -0.002993339 0.004555355 -0.002417644 8 6 0.026083625 -0.012199403 0.009404334 9 1 0.000872571 0.003112071 0.002032926 10 1 0.002187380 -0.007866350 -0.002791936 11 6 -0.007620384 0.002255058 -0.002333481 12 1 0.004954082 0.000201302 -0.001723130 13 1 -0.002674640 0.005606962 -0.002363736 14 6 0.007620384 -0.002255058 0.002333481 15 1 -0.004954082 -0.000201302 0.001723130 16 1 0.002674640 -0.005606962 0.002363736 ------------------------------------------------------------------- Cartesian Forces: Max 0.026083625 RMS 0.007672185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029951948 RMS 0.004358635 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.00271 0.00466 0.01143 0.01747 0.02082 Eigenvalues --- 0.02187 0.02328 0.02353 0.02835 0.03141 Eigenvalues --- 0.03193 0.03281 0.03863 0.04205 0.06119 Eigenvalues --- 0.06811 0.08671 0.09484 0.10046 0.11263 Eigenvalues --- 0.11683 0.12136 0.13774 0.14037 0.15984 Eigenvalues --- 0.15992 0.17171 0.21589 0.34383 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34509 0.34596 0.34696 0.44283 0.46824 Eigenvalues --- 0.49084 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R13 D7 D18 A18 1 0.82215 0.32621 0.14688 -0.14688 -0.13020 A23 D5 D19 D13 D2 1 -0.13020 0.12802 -0.12802 0.08625 -0.08625 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7844 Tangent TS vect // Eig F Eigenval 1 R1 -0.00086 0.00100 0.01469 0.01747 2 R2 -0.00039 -0.00211 0.00000 0.00466 3 R3 0.03774 -0.01311 0.00000 0.01143 4 R4 -0.00153 -0.00168 -0.03115 -0.00271 5 R5 -0.03763 -0.00005 0.00000 0.02082 6 R6 -0.00153 -0.00168 -0.00071 0.02187 7 R7 0.03774 -0.01311 -0.00517 0.02328 8 R8 -0.03763 -0.00005 0.00000 0.02353 9 R9 -0.00086 0.00100 0.00765 0.02835 10 R10 -0.00039 -0.00211 0.00000 0.03141 11 R11 -0.00353 -0.00219 0.00550 0.03193 12 R12 -0.00426 -0.00082 0.00000 0.03281 13 R13 0.66207 0.69093 -0.00552 0.03863 14 R14 -0.00353 -0.00219 0.00000 0.04205 15 R15 -0.00426 -0.00082 0.00000 0.06119 16 R16 -0.61197 -0.27318 0.00786 0.06811 17 A1 -0.00814 -0.04282 -0.00546 0.08671 18 A2 -0.00133 0.00012 0.00000 0.09484 19 A3 0.00178 0.06207 0.00000 0.10046 20 A4 -0.01585 0.00936 -0.00348 0.11263 21 A5 0.02020 -0.00395 0.00000 0.11683 22 A6 -0.00439 -0.00467 -0.00345 0.12136 23 A7 -0.01585 0.00936 -0.00569 0.13774 24 A8 -0.00439 -0.00467 0.00000 0.14037 25 A9 0.02020 -0.00395 0.00000 0.15984 26 A10 -0.00133 0.00012 -0.00058 0.15992 27 A11 0.00178 0.06207 0.00000 0.17171 28 A12 -0.00814 -0.04282 0.00913 0.21589 29 A13 0.00022 0.00335 -0.00427 0.34383 30 A14 0.00340 0.00527 0.00012 0.34437 31 A15 -0.10547 -0.05110 0.00000 0.34437 32 A16 0.01749 0.00329 0.00000 0.34437 33 A17 -0.01076 0.02947 0.00000 0.34441 34 A18 0.03463 -0.02637 0.00000 0.34441 35 A19 -0.10547 -0.05110 0.00020 0.34441 36 A20 0.00022 0.00335 -0.00202 0.34509 37 A21 0.00340 0.00527 0.00000 0.34596 38 A22 -0.01076 0.02947 -0.00435 0.34696 39 A23 0.03463 -0.02637 0.00424 0.44283 40 A24 0.01749 0.00329 0.00696 0.46824 41 A25 0.00090 -0.01793 0.00000 0.49084 42 A26 -0.02623 -0.09575 0.00000 0.49084 43 A27 0.07555 0.08152 0.000001000.00000 44 A28 0.07555 0.08152 0.000001000.00000 45 A29 0.00090 -0.01793 0.000001000.00000 46 A30 -0.02623 -0.09575 0.000001000.00000 47 D1 0.00446 -0.02568 0.000001000.00000 48 D2 0.00329 -0.00477 0.000001000.00000 49 D3 -0.04678 0.09723 0.000001000.00000 50 D4 -0.04795 0.11814 0.000001000.00000 51 D5 0.01575 -0.04864 0.000001000.00000 52 D6 -0.08182 -0.10271 0.000001000.00000 53 D7 -0.08278 -0.05077 0.000001000.00000 54 D8 0.01432 -0.02737 0.000001000.00000 55 D9 -0.08324 -0.08144 0.000001000.00000 56 D10 -0.08420 -0.02951 0.000001000.00000 57 D11 -0.00446 0.02568 0.000001000.00000 58 D12 0.04678 -0.09723 0.000001000.00000 59 D13 -0.00329 0.00477 0.000001000.00000 60 D14 0.04795 -0.11814 0.000001000.00000 61 D15 0.08420 0.02951 0.000001000.00000 62 D16 -0.01432 0.02737 0.000001000.00000 63 D17 0.08324 0.08144 0.000001000.00000 64 D18 0.08278 0.05077 0.000001000.00000 65 D19 -0.01575 0.04864 0.000001000.00000 66 D20 0.08182 0.10271 0.000001000.00000 67 D21 0.00000 0.00000 0.000001000.00000 68 D22 -0.03650 -0.00081 0.000001000.00000 69 D23 -0.07368 -0.01798 0.000001000.00000 70 D24 0.03650 0.00081 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.03718 -0.01717 0.000001000.00000 73 D27 0.07368 0.01798 0.000001000.00000 74 D28 0.03718 0.01717 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.08579 -0.08690 0.000001000.00000 77 D31 -0.08696 -0.06599 0.000001000.00000 78 D32 0.05005 0.03011 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05061 -0.24563 0.000001000.00000 81 D35 0.10066 0.27574 0.000001000.00000 82 D36 0.05061 0.24563 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.05005 -0.03011 0.000001000.00000 86 D40 -0.10066 -0.27574 0.000001000.00000 87 D41 0.08579 0.08690 0.000001000.00000 88 D42 0.08696 0.06599 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 -0.00246 0.00000 0.00000 0.00000 2.03014 R2 2.02952 -0.00132 0.00000 0.00000 0.00000 2.02952 R3 2.60446 0.00530 0.00000 0.00000 0.00000 2.60446 R4 2.03935 -0.00193 0.00000 0.00000 0.00000 2.03935 R5 2.61371 -0.00144 0.00000 0.00000 0.00000 2.61371 R6 2.03935 -0.00193 0.00000 0.00000 0.00000 2.03935 R7 2.60446 0.00530 0.00000 0.00000 0.00000 2.60446 R8 2.61371 -0.00144 0.00000 0.00000 0.00000 2.61371 R9 2.03014 -0.00246 0.00000 0.00000 0.00000 2.03014 R10 2.02952 -0.00132 0.00000 0.00000 0.00000 2.02952 R11 2.03264 -0.00260 0.00000 0.00000 0.00000 2.03264 R12 2.02922 -0.00161 0.00000 0.00000 0.00000 2.02922 R13 6.53520 -0.00506 0.00000 0.00000 0.00000 6.53520 R14 2.03264 -0.00260 0.00000 0.00000 0.00000 2.03264 R15 2.02922 -0.00161 0.00000 0.00000 0.00000 2.02922 R16 8.51697 -0.02995 0.00000 0.00000 0.00000 8.51697 A1 2.05806 0.00047 0.00000 0.00000 0.00000 2.05806 A2 2.15062 -0.00263 0.00000 0.00000 0.00000 2.15062 A3 2.06083 0.00237 0.00000 0.00000 0.00000 2.06083 A4 2.02754 -0.00232 0.00000 0.00000 0.00000 2.02754 A5 2.22266 0.00478 0.00000 0.00000 0.00000 2.22266 A6 2.03220 -0.00235 0.00000 0.00000 0.00000 2.03220 A7 2.02754 -0.00232 0.00000 0.00000 0.00000 2.02754 A8 2.03220 -0.00235 0.00000 0.00000 0.00000 2.03220 A9 2.22266 0.00478 0.00000 0.00000 0.00000 2.22266 A10 2.15062 -0.00263 0.00000 0.00000 0.00000 2.15062 A11 2.06083 0.00237 0.00000 0.00000 0.00000 2.06083 A12 2.05806 0.00047 0.00000 0.00000 0.00000 2.05806 A13 2.13996 -0.00285 0.00000 0.00000 0.00000 2.13996 A14 2.10049 0.00195 0.00000 0.00000 0.00000 2.10049 A15 1.08416 -0.00394 0.00000 0.00000 0.00000 1.08416 A16 2.01319 0.00172 0.00000 0.00000 0.00000 2.01319 A17 1.64231 -0.00153 0.00000 0.00000 0.00000 1.64231 A18 2.23011 0.00110 0.00000 0.00000 0.00000 2.23011 A19 1.08416 -0.00394 0.00000 0.00000 0.00000 1.08416 A20 2.13996 -0.00285 0.00000 0.00000 0.00000 2.13996 A21 2.10049 0.00195 0.00000 0.00000 0.00000 2.10049 A22 1.64231 -0.00153 0.00000 0.00000 0.00000 1.64231 A23 2.23011 0.00110 0.00000 0.00000 0.00000 2.23011 A24 2.01319 0.00172 0.00000 0.00000 0.00000 2.01319 A25 1.70536 -0.00108 0.00000 0.00000 0.00000 1.70536 A26 2.32722 -0.00103 0.00000 0.00000 0.00000 2.32722 A27 0.80359 0.00026 0.00000 0.00000 0.00000 0.80359 A28 0.80359 0.00026 0.00000 0.00000 0.00000 0.80359 A29 1.70536 -0.00108 0.00000 0.00000 0.00000 1.70536 A30 2.32722 -0.00103 0.00000 0.00000 0.00000 2.32722 D1 3.13114 0.00041 0.00000 0.00000 0.00000 3.13114 D2 -0.05496 0.00324 0.00000 0.00000 0.00000 -0.05496 D3 -0.19130 0.00184 0.00000 0.00000 0.00000 -0.19130 D4 2.90578 0.00467 0.00000 0.00000 0.00000 2.90578 D5 0.11081 -0.00361 0.00000 0.00000 0.00000 0.11081 D6 -2.75987 -0.00753 0.00000 0.00000 0.00000 -2.75987 D7 1.43663 -0.00683 0.00000 0.00000 0.00000 1.43663 D8 -3.07540 -0.00077 0.00000 0.00000 0.00000 -3.07540 D9 0.33710 -0.00469 0.00000 0.00000 0.00000 0.33710 D10 -1.74957 -0.00399 0.00000 0.00000 0.00000 -1.74957 D11 -3.13114 -0.00041 0.00000 0.00000 0.00000 -3.13114 D12 0.19130 -0.00184 0.00000 0.00000 0.00000 0.19130 D13 0.05496 -0.00324 0.00000 0.00000 0.00000 0.05496 D14 -2.90578 -0.00467 0.00000 0.00000 0.00000 -2.90578 D15 1.74957 0.00399 0.00000 0.00000 0.00000 1.74957 D16 3.07540 0.00077 0.00000 0.00000 0.00000 3.07540 D17 -0.33710 0.00469 0.00000 0.00000 0.00000 -0.33710 D18 -1.43663 0.00683 0.00000 0.00000 0.00000 -1.43663 D19 -0.11081 0.00361 0.00000 0.00000 0.00000 -0.11081 D20 2.75987 0.00753 0.00000 0.00000 0.00000 2.75987 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.96018 0.00130 0.00000 0.00000 0.00000 0.96018 D23 -1.25227 -0.00033 0.00000 0.00000 0.00000 -1.25227 D24 -0.96018 -0.00130 0.00000 0.00000 0.00000 -0.96018 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.92914 -0.00163 0.00000 0.00000 0.00000 0.92914 D27 1.25227 0.00033 0.00000 0.00000 0.00000 1.25227 D28 -0.92914 0.00163 0.00000 0.00000 0.00000 -0.92914 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.98142 -0.00149 0.00000 0.00000 0.00000 1.98142 D31 -1.20469 0.00134 0.00000 0.00000 0.00000 -1.20469 D32 0.87955 0.00294 0.00000 0.00000 0.00000 0.87955 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -0.68027 -0.00230 0.00000 0.00000 0.00000 -0.68027 D35 -1.58177 0.00524 0.00000 0.00000 0.00000 -1.58177 D36 0.68027 0.00230 0.00000 0.00000 0.00000 0.68027 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.87955 -0.00294 0.00000 0.00000 0.00000 -0.87955 D40 1.58177 -0.00524 0.00000 0.00000 0.00000 1.58177 D41 -1.98142 0.00149 0.00000 0.00000 0.00000 -1.98142 D42 1.20469 -0.00134 0.00000 0.00000 0.00000 1.20469 Item Value Threshold Converged? Maximum Force 0.029952 0.000450 NO RMS Force 0.004359 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 1.0885 1.098 -DE/DX = -0.0025 ! ! R2 R(1,3) 1.074 1.0868 1.0997 -DE/DX = -0.0013 ! ! R3 R(1,4) 1.3782 1.3335 1.5041 -DE/DX = 0.0053 ! ! R4 R(4,5) 1.0792 1.0919 1.0919 -DE/DX = -0.0019 ! ! R5 R(4,11) 1.3831 1.5041 1.3335 -DE/DX = -0.0014 ! ! R6 R(6,7) 1.0792 1.0919 1.0919 -DE/DX = -0.0019 ! ! R7 R(6,8) 1.3782 1.3335 1.5041 -DE/DX = 0.0053 ! ! R8 R(6,14) 1.3831 1.5041 1.3335 -DE/DX = -0.0014 ! ! R9 R(8,9) 1.0743 1.0885 1.098 -DE/DX = -0.0025 ! ! R10 R(8,10) 1.074 1.0868 1.0997 -DE/DX = -0.0013 ! ! R11 R(11,12) 1.0756 1.098 1.0885 -DE/DX = -0.0026 ! ! R12 R(11,13) 1.0738 1.0997 1.0868 -DE/DX = -0.0016 ! ! R13 R(11,14) 3.4583 1.5481 6.0191 -DE/DX = -0.0051 ! ! R14 R(14,15) 1.0756 1.098 1.0885 -DE/DX = -0.0026 ! ! R15 R(14,16) 1.0738 1.0997 1.0868 -DE/DX = -0.0016 ! ! R16 R(1,8) 4.507 6.0191 1.5481 -DE/DX = -0.03 ! ! A1 A(2,1,3) 117.9182 116.4779 106.6405 -DE/DX = 0.0005 ! ! A2 A(2,1,4) 123.2214 121.6613 109.7575 -DE/DX = -0.0026 ! ! A3 A(3,1,4) 118.077 121.8603 109.772 -DE/DX = 0.0024 ! ! A4 A(1,4,5) 116.1694 118.9649 115.7158 -DE/DX = -0.0023 ! ! A5 A(1,4,11) 127.3491 125.3146 125.3146 -DE/DX = 0.0048 ! ! A6 A(5,4,11) 116.4363 115.7158 118.9649 -DE/DX = -0.0024 ! ! A7 A(7,6,8) 116.1694 118.9649 115.7158 -DE/DX = -0.0023 ! ! A8 A(7,6,14) 116.4363 115.7158 118.9649 -DE/DX = -0.0024 ! ! A9 A(8,6,14) 127.3491 125.3146 125.3146 -DE/DX = 0.0048 ! ! A10 A(6,8,9) 123.2214 121.6613 109.7575 -DE/DX = -0.0026 ! ! A11 A(6,8,10) 118.077 121.8603 109.772 -DE/DX = 0.0024 ! ! A12 A(9,8,10) 117.9182 116.4779 106.6405 -DE/DX = 0.0005 ! ! A13 A(4,11,12) 122.6109 109.7575 121.6613 -DE/DX = -0.0029 ! ! A14 A(4,11,13) 120.3491 109.772 121.8603 -DE/DX = 0.0019 ! ! A15 A(4,11,14) 62.1179 112.6646 28.155 -DE/DX = -0.0039 ! ! A16 A(12,11,13) 115.3471 106.6405 116.4779 -DE/DX = 0.0017 ! ! A17 A(12,11,14) 94.0977 109.6211 96.0156 -DE/DX = -0.0015 ! ! A18 A(13,11,14) 127.7758 108.1945 145.4387 -DE/DX = 0.0011 ! ! A19 A(6,14,11) 62.1179 112.6646 28.155 -DE/DX = -0.0039 ! ! A20 A(6,14,15) 122.6109 109.7575 121.6613 -DE/DX = -0.0029 ! ! A21 A(6,14,16) 120.3491 109.772 121.8603 -DE/DX = 0.0019 ! ! A22 A(11,14,15) 94.0977 109.6211 96.0156 -DE/DX = -0.0015 ! ! A23 A(11,14,16) 127.7758 108.1945 145.4387 -DE/DX = 0.0011 ! ! A24 A(15,14,16) 115.3471 106.6405 116.4779 -DE/DX = 0.0017 ! ! A25 A(2,1,8) 97.71 96.0156 109.6211 -DE/DX = -0.0011 ! ! A26 A(3,1,8) 133.3401 145.4387 108.1945 -DE/DX = -0.001 ! ! A27 A(4,1,8) 46.042 28.155 112.6646 -DE/DX = 0.0003 ! ! A28 A(1,8,6) 46.042 28.155 112.6646 -DE/DX = 0.0003 ! ! A29 A(1,8,9) 97.71 96.0156 109.6211 -DE/DX = -0.0011 ! ! A30 A(1,8,10) 133.3401 145.4387 108.1945 -DE/DX = -0.001 ! ! D1 D(2,1,4,5) 179.4014 179.8974 -176.8366 -DE/DX = 0.0004 ! ! D2 D(2,1,4,11) -3.149 0.7224 3.9645 -DE/DX = 0.0032 ! ! D3 D(3,1,4,5) -10.9607 -0.3906 -59.9352 -DE/DX = 0.0018 ! ! D4 D(3,1,4,11) 166.4889 -179.5656 120.8659 -DE/DX = 0.0047 ! ! D5 D(1,4,11,12) 6.3488 -3.9645 -0.7224 -DE/DX = -0.0036 ! ! D6 D(1,4,11,13) -158.1291 -120.8659 179.5656 -DE/DX = -0.0075 ! ! D7 D(1,4,11,14) 82.3131 118.4915 26.2355 -DE/DX = -0.0068 ! ! D8 D(5,4,11,12) -176.2075 176.8366 -179.8974 -DE/DX = -0.0008 ! ! D9 D(5,4,11,13) 19.3147 59.9352 0.3906 -DE/DX = -0.0047 ! ! D10 D(5,4,11,14) -100.2432 -60.7074 -152.9395 -DE/DX = -0.004 ! ! D11 D(7,6,8,9) -179.4014 -179.8974 176.8366 -DE/DX = -0.0004 ! ! D12 D(7,6,8,10) 10.9607 0.3906 59.9352 -DE/DX = -0.0018 ! ! D13 D(14,6,8,9) 3.149 -0.7224 -3.9645 -DE/DX = -0.0032 ! ! D14 D(14,6,8,10) -166.4889 179.5656 -120.8659 -DE/DX = -0.0047 ! ! D15 D(7,6,14,11) 100.2432 60.7074 152.9395 -DE/DX = 0.004 ! ! D16 D(7,6,14,15) 176.2075 -176.8366 179.8974 -DE/DX = 0.0008 ! ! D17 D(7,6,14,16) -19.3147 -59.9352 -0.3906 -DE/DX = 0.0047 ! ! D18 D(8,6,14,11) -82.3131 -118.4915 -26.2355 -DE/DX = 0.0068 ! ! D19 D(8,6,14,15) -6.3488 3.9645 0.7224 -DE/DX = 0.0036 ! ! D20 D(8,6,14,16) 158.1291 120.8659 -179.5656 -DE/DX = 0.0075 ! ! D21 D(4,11,14,6) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D22 D(4,11,14,15) 55.0144 57.4674 22.8302 -DE/DX = 0.0013 ! ! D23 D(4,11,14,16) -71.7499 -58.4575 -137.7774 -DE/DX = -0.0003 ! ! D24 D(12,11,14,6) -55.0144 -57.4674 -22.8302 -DE/DX = -0.0013 ! ! D25 D(12,11,14,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 53.2357 64.0751 19.3925 -DE/DX = -0.0016 ! ! D27 D(13,11,14,6) 71.7499 58.4575 137.7774 -DE/DX = 0.0003 ! ! D28 D(13,11,14,15) -53.2357 -64.0751 -19.3925 -DE/DX = 0.0016 ! ! D29 D(13,11,14,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(8,1,4,5) 113.5267 152.9395 60.7074 -DE/DX = -0.0015 ! ! D31 D(8,1,4,11) -69.0236 -26.2355 -118.4915 -DE/DX = 0.0013 ! ! D32 D(2,1,8,6) 50.3947 22.8302 57.4674 -DE/DX = 0.0029 ! ! D33 D(2,1,8,9) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D34 D(2,1,8,10) -38.9768 -19.3925 -64.0751 -DE/DX = -0.0023 ! ! D35 D(3,1,8,6) -90.6285 -137.7774 -58.4575 -DE/DX = 0.0052 ! ! D36 D(3,1,8,9) 38.9768 19.3925 64.0751 -DE/DX = 0.0023 ! ! D37 D(3,1,8,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(4,1,8,6) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D39 D(4,1,8,9) -50.3947 -22.8302 -57.4674 -DE/DX = -0.0029 ! ! D40 D(4,1,8,10) 90.6285 137.7774 58.4575 -DE/DX = -0.0052 ! ! D41 D(7,6,8,1) -113.5267 -152.9395 -60.7074 -DE/DX = 0.0015 ! ! D42 D(14,6,8,1) 69.0236 26.2355 118.4915 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718927 0.268596 -0.038164 2 1 0 -0.681846 0.412596 1.025797 3 1 0 0.149215 0.533920 -0.612064 4 6 0 -1.729201 -0.422220 -0.671889 5 1 0 -1.658351 -0.489444 -1.746638 6 6 0 -4.122674 1.681860 0.041092 7 1 0 -4.193523 1.749084 1.115842 8 6 0 -5.132948 0.991043 -0.592632 9 1 0 -5.170029 0.847044 -1.656594 10 1 0 -6.001089 0.725719 -0.018733 11 6 0 -2.794642 -1.078561 -0.082767 12 1 0 -2.994621 -1.027975 0.972896 13 1 0 -3.312562 -1.856217 -0.612010 14 6 0 -3.057232 2.338201 -0.548029 15 1 0 -2.857253 2.287615 -1.603692 16 1 0 -2.539313 3.115856 -0.018786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074302 0.000000 3 H 1.073978 1.840644 0.000000 4 C 1.378219 2.162408 2.108608 0.000000 5 H 2.091896 3.074677 2.366819 1.079178 0.000000 6 C 3.686338 3.797364 4.471399 3.265610 3.739442 7 H 3.949227 3.758482 4.829250 3.739442 4.430789 8 C 4.506989 4.771397 5.301941 3.686338 3.949227 9 H 4.771397 5.246690 5.429866 3.797364 3.758482 10 H 5.301941 5.429866 6.181834 4.471399 4.829250 11 C 2.474959 2.813605 3.398021 1.383118 2.099210 12 H 2.807512 2.725247 3.851664 2.161838 3.077579 13 H 3.401628 3.840650 4.206739 2.137045 2.427315 14 C 3.164000 3.439091 3.679787 3.065768 3.374775 15 H 3.331629 3.893881 3.619064 3.079605 3.028177 16 H 3.379508 3.442232 3.774461 3.687928 4.093869 6 7 8 9 10 6 C 0.000000 7 H 1.079178 0.000000 8 C 1.378219 2.091896 0.000000 9 H 2.162408 3.074677 1.074302 0.000000 10 H 2.108608 2.366819 1.073978 1.840644 0.000000 11 C 3.065768 3.374775 3.164000 3.439091 3.679787 12 H 3.079605 3.028177 3.331629 3.893881 3.619064 13 H 3.687928 4.093869 3.379508 3.442232 3.774461 14 C 1.383118 2.099210 2.474959 2.813605 3.398021 15 H 2.161838 3.077579 2.807512 2.725247 3.851664 16 H 2.137045 2.427315 3.401628 3.840650 4.206739 11 12 13 14 15 11 C 0.000000 12 H 1.075627 0.000000 13 H 1.073819 1.816314 0.000000 14 C 3.458278 3.694357 4.202669 0.000000 15 H 3.694357 4.201286 4.285100 1.075627 0.000000 16 H 4.202669 4.285100 5.066689 1.073819 1.816314 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207011 -0.361223 0.277234 2 1 0 2.244091 -0.217224 1.341196 3 1 0 3.075152 -0.095899 -0.296666 4 6 0 1.196736 -1.052040 -0.356490 5 1 0 1.267586 -1.119264 -1.431240 6 6 0 -1.196736 1.052040 0.356490 7 1 0 -1.267586 1.119264 1.431240 8 6 0 -2.207011 0.361223 -0.277234 9 1 0 -2.244091 0.217224 -1.341196 10 1 0 -3.075152 0.095899 0.296666 11 6 0 0.131295 -1.708381 0.232631 12 1 0 -0.068684 -1.657795 1.288294 13 1 0 -0.386624 -2.486037 -0.296612 14 6 0 -0.131295 1.708381 -0.232631 15 1 0 0.068684 1.657795 -1.288294 16 1 0 0.386624 2.486037 0.296612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8381155 2.1464574 1.6567616 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18764 -11.18764 -11.16920 -11.16910 -11.16048 Alpha occ. eigenvalues -- -11.16045 -1.06581 -1.05441 -0.91264 -0.90343 Alpha occ. eigenvalues -- -0.75127 -0.74786 -0.64684 -0.64624 -0.60179 Alpha occ. eigenvalues -- -0.59901 -0.53186 -0.53141 -0.50270 -0.49474 Alpha occ. eigenvalues -- -0.43464 -0.35916 -0.19834 Alpha virt. eigenvalues -- 0.01937 0.23127 0.24381 0.28585 0.29108 Alpha virt. eigenvalues -- 0.31503 0.32792 0.33223 0.34887 0.37993 Alpha virt. eigenvalues -- 0.38234 0.39662 0.41344 0.53747 0.53787 Alpha virt. eigenvalues -- 0.60052 0.60102 0.85706 0.86826 0.89781 Alpha virt. eigenvalues -- 0.93225 0.93709 0.97142 1.03610 1.04686 Alpha virt. eigenvalues -- 1.04878 1.08268 1.10499 1.10621 1.12763 Alpha virt. eigenvalues -- 1.13229 1.25000 1.28947 1.30644 1.31991 Alpha virt. eigenvalues -- 1.34618 1.35467 1.37438 1.39083 1.41635 Alpha virt. eigenvalues -- 1.42751 1.52197 1.55600 1.59764 1.70607 Alpha virt. eigenvalues -- 1.71712 1.79017 1.83858 1.94104 2.10990 Alpha virt. eigenvalues -- 2.21870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268716 0.389648 0.389359 0.436226 -0.044579 -0.000465 2 H 0.389648 0.446200 -0.020342 -0.044870 0.001910 0.000036 3 H 0.389359 -0.020342 0.460542 -0.051909 -0.001783 0.000003 4 C 0.436226 -0.044870 -0.051909 5.199436 0.402976 -0.008768 5 H -0.044579 0.001910 -0.001783 0.402976 0.459324 0.000092 6 C -0.000465 0.000036 0.000003 -0.008768 0.000092 5.199436 7 H -0.000028 0.000018 0.000000 0.000092 0.000003 0.402976 8 C -0.000644 0.000003 -0.000002 -0.000465 -0.000028 0.436226 9 H 0.000003 0.000000 0.000000 0.000036 0.000018 -0.044870 10 H -0.000002 0.000000 0.000000 0.000003 0.000000 -0.051909 11 C -0.087102 0.001260 0.002410 0.435278 -0.038971 -0.010299 12 H 0.000880 0.001311 0.000009 -0.050998 0.002033 0.000138 13 H 0.002159 -0.000003 -0.000056 -0.049193 -0.001919 -0.000080 14 C 0.045384 -0.000019 0.000464 -0.010299 0.000342 0.435278 15 H -0.000293 0.000005 -0.000003 0.000138 0.000173 -0.050998 16 H -0.000105 0.000037 -0.000003 -0.000080 -0.000002 -0.049193 7 8 9 10 11 12 1 C -0.000028 -0.000644 0.000003 -0.000002 -0.087102 0.000880 2 H 0.000018 0.000003 0.000000 0.000000 0.001260 0.001311 3 H 0.000000 -0.000002 0.000000 0.000000 0.002410 0.000009 4 C 0.000092 -0.000465 0.000036 0.000003 0.435278 -0.050998 5 H 0.000003 -0.000028 0.000018 0.000000 -0.038971 0.002033 6 C 0.402976 0.436226 -0.044870 -0.051909 -0.010299 0.000138 7 H 0.459324 -0.044579 0.001910 -0.001783 0.000342 0.000173 8 C -0.044579 5.268716 0.389648 0.389359 0.045384 -0.000293 9 H 0.001910 0.389648 0.446200 -0.020342 -0.000019 0.000005 10 H -0.001783 0.389359 -0.020342 0.460542 0.000464 -0.000003 11 C 0.000342 0.045384 -0.000019 0.000464 5.301642 0.395413 12 H 0.000173 -0.000293 0.000005 -0.000003 0.395413 0.472329 13 H -0.000002 -0.000105 0.000037 -0.000003 0.393410 -0.023787 14 C -0.038971 -0.087102 0.001260 0.002410 -0.019090 0.000201 15 H 0.002033 0.000880 0.001311 0.000009 0.000201 0.000003 16 H -0.001919 0.002159 -0.000003 -0.000056 0.000028 0.000000 13 14 15 16 1 C 0.002159 0.045384 -0.000293 -0.000105 2 H -0.000003 -0.000019 0.000005 0.000037 3 H -0.000056 0.000464 -0.000003 -0.000003 4 C -0.049193 -0.010299 0.000138 -0.000080 5 H -0.001919 0.000342 0.000173 -0.000002 6 C -0.000080 0.435278 -0.050998 -0.049193 7 H -0.000002 -0.038971 0.002033 -0.001919 8 C -0.000105 -0.087102 0.000880 0.002159 9 H 0.000037 0.001260 0.001311 -0.000003 10 H -0.000003 0.002410 0.000009 -0.000056 11 C 0.393410 -0.019090 0.000201 0.000028 12 H -0.023787 0.000201 0.000003 0.000000 13 H 0.471515 0.000028 0.000000 0.000000 14 C 0.000028 5.301642 0.395413 0.393410 15 H 0.000000 0.395413 0.472329 -0.023787 16 H 0.000000 0.393410 -0.023787 0.471515 Mulliken atomic charges: 1 1 C -0.399157 2 H 0.224805 3 H 0.221312 4 C -0.257604 5 H 0.220411 6 C -0.257604 7 H 0.220411 8 C -0.399157 9 H 0.224805 10 H 0.221312 11 C -0.420353 12 H 0.202587 13 H 0.207999 14 C -0.420353 15 H 0.202587 16 H 0.207999 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046960 4 C -0.037193 6 C -0.037193 8 C 0.046960 11 C -0.009767 14 C -0.009767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 773.9713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6222 YY= -42.0309 ZZ= -35.5828 XY= 2.5615 XZ= -0.3499 YZ= 0.9918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1231 YY= -4.2856 ZZ= 2.1625 XY= 2.5615 XZ= -0.3499 YZ= 0.9918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.3947 YYYY= -409.1075 ZZZZ= -89.3127 XXXY= 92.4068 XXXZ= -14.3692 YYYX= 105.0458 YYYZ= 13.1962 ZZZX= -6.4089 ZZZY= 4.6669 XXYY= -184.4458 XXZZ= -104.4848 YYZZ= -80.7807 XXYZ= 4.3266 YYXZ= -5.3887 ZZXY= 25.2057 N-N= 2.089958768434D+02 E-N=-9.558148014399D+02 KE= 2.308172747994D+02 Symmetry AG KE= 1.141929018029D+02 Symmetry AU KE= 1.166243729965D+02 B after Tr= -0.623496 1.228638 -0.491179 Rot= 0.952879 0.035286 0.016081 0.300862 Ang= 35.32 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,4,A6,5,D5,0 H,6,B8,1,A7,4,D6,0 H,6,B9,1,A8,4,D7,0 C,4,B10,6,A9,8,D8,0 H,4,B11,6,A10,7,D9,0 H,4,B12,6,A11,7,D10,0 C,6,B13,8,A12,1,D11,0 H,14,B14,6,A13,8,D12,0 H,14,B15,6,A14,8,D13,0 Variables: B1=1.07430178 B2=1.07397753 B3=1.37821927 B4=1.07917785 B5=3.68633812 B6=1.07917785 B7=1.37821927 B8=2.16240785 B9=2.10860837 B10=1.38311751 B11=2.16183764 B12=2.13704546 B13=1.38311751 B14=1.07562728 B15=1.07381851 A1=117.91816021 A2=123.22139593 A3=116.16938211 A4=87.6610694 A5=96.07969142 A6=96.54100197 A7=106.39938267 A8=130.39774855 A9=69.40037003 A10=65.50646995 A11=83.29203945 A12=127.34913262 A13=122.6108561 A14=120.34909118 D1=169.653315 D2=179.4013733 D3=-136.84276936 D4=-6.01794338 D5=59.79826027 D6=-23.29050864 D7=29.10294794 D8=-52.46409532 D9=41.19845168 D10=90.05817777 D11=69.02363639 D12=-6.34879733 D13=158.12905818 WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09/g09/l9999.exe at Mon Mar 15 15:59:14 2010. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1