Entering Link 1 = C:\G03W\l1.exe PID= 2040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Mar-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/ooa08/Desktop/MODULE 3 MODELS/Boat transition state/Bo atstate1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.55275 B2 1.50891 B3 1.50891 B4 1.31613 B5 1.31613 B6 1.08556 B7 1.08477 B8 1.08556 B9 1.08477 B10 1.07692 B11 1.07692 B12 1.07338 B13 1.07465 B14 1.07338 B15 1.07465 A1 111.34878 A2 111.34878 A3 124.80575 A4 124.80575 A5 109.97262 A6 109.96117 A7 108.34451 A8 109.41221 A9 115.50652 A10 115.50652 A11 121.86746 A12 121.82273 A13 121.86746 A14 121.82273 D1 180. D2 114.66878 D3 -114.66878 D4 125.22576 D5 6.7722 D6 58.93743 D7 -58.23976 D8 -64.28988 D9 64.28988 D10 -179.10812 D11 1.0921 D12 179.10812 D13 -1.0921 ------------ Boat TS QST2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 3 A2 2 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 5 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 3 A7 5 D6 0 H 2 B9 3 A8 5 D7 0 H 3 B10 5 A9 6 D8 0 H 4 B11 6 A10 5 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 5.93592 B2 1.31613 B3 1.31613 B4 1.50891 B5 1.50891 B6 1.07338 B7 1.07465 B8 1.07338 B9 1.07465 B10 1.07692 B11 1.07692 B12 1.08556 B13 1.08477 B14 1.08556 B15 1.08477 A1 29.36777 A2 37.04381 A3 124.80575 A4 124.80575 A5 121.86746 A6 121.82273 A7 121.86746 A8 121.82273 A9 115.50652 A10 115.50652 A11 109.97262 A12 109.96117 A13 108.34451 A14 109.41221 D1 0. D2 26.83722 D3 -44.04955 D4 -179.10812 D5 1.0921 D6 179.10812 D7 -1.0921 D8 64.28988 D9 -64.28988 D10 125.22576 D11 6.7722 D12 58.93743 D13 -58.23976 Iteration 1 RMS(Cart)= 0.14884118 RMS(Int)= 0.64606785 Iteration 2 RMS(Cart)= 0.13963995 RMS(Int)= 0.56974274 Iteration 3 RMS(Cart)= 0.11939679 RMS(Int)= 0.49935419 Iteration 4 RMS(Cart)= 0.09300065 RMS(Int)= 0.43545404 Iteration 5 RMS(Cart)= 0.08131248 RMS(Int)= 0.37642601 Iteration 6 RMS(Cart)= 0.07499734 RMS(Int)= 0.32160559 Iteration 7 RMS(Cart)= 0.07114637 RMS(Int)= 0.27088583 Iteration 8 RMS(Cart)= 0.06736009 RMS(Int)= 0.22515345 Iteration 9 RMS(Cart)= 0.06212356 RMS(Int)= 0.18619225 Iteration 10 RMS(Cart)= 0.05573933 RMS(Int)= 0.15480731 Iteration 11 RMS(Cart)= 0.05038181 RMS(Int)= 0.13183745 Iteration 12 RMS(Cart)= 0.03393277 RMS(Int)= 0.11763667 Iteration 13 RMS(Cart)= 0.02797238 RMS(Int)= 0.10781396 Iteration 14 RMS(Cart)= 0.02666210 RMS(Int)= 0.10123227 Iteration 15 RMS(Cart)= 0.02579719 RMS(Int)= 0.09773372 Iteration 16 RMS(Cart)= 0.01917856 RMS(Int)= 0.09699087 Iteration 17 RMS(Cart)= 0.00078064 RMS(Int)= 0.09699629 Iteration 18 RMS(Cart)= 0.00021895 RMS(Int)= 0.09699724 Iteration 19 RMS(Cart)= 0.00006731 RMS(Int)= 0.09699708 Iteration 20 RMS(Cart)= 0.00002301 RMS(Int)= 0.09699688 Iteration 21 RMS(Cart)= 0.00000824 RMS(Int)= 0.09699677 Iteration 22 RMS(Cart)= 0.00000303 RMS(Int)= 0.09699672 Iteration 23 RMS(Cart)= 0.00000113 RMS(Int)= 0.09699670 Iteration 24 RMS(Cart)= 0.00000042 RMS(Int)= 0.09699670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7715 1.5528 5.9359 estimate D2E/DX2 ! ! R2 R(1,4) 1.3753 1.5089 1.3161 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R4 R(1,8) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R5 R(2,3) 1.3753 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,9) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R7 R(2,10) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R8 R(3,5) 1.3753 1.3161 1.5089 estimate D2E/DX2 ! ! R9 R(3,11) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R10 R(4,6) 1.3753 1.3161 1.5089 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R13 R(5,14) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R14 R(6,15) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R15 R(6,16) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(5,6) 3.7715 5.9359 1.5528 estimate D2E/DX2 ! ! A1 A(2,1,4) 55.8209 111.3488 29.3678 estimate D2E/DX2 ! ! A2 A(2,1,7) 137.3329 108.3445 145.9727 estimate D2E/DX2 ! ! A3 A(2,1,8) 99.7294 109.4122 95.2423 estimate D2E/DX2 ! ! A4 A(4,1,7) 112.3717 109.9726 121.8675 estimate D2E/DX2 ! ! A5 A(4,1,8) 129.7909 109.9612 121.8227 estimate D2E/DX2 ! ! A6 A(7,1,8) 113.4269 107.715 116.3095 estimate D2E/DX2 ! ! A7 A(1,2,3) 55.8209 111.3488 29.3678 estimate D2E/DX2 ! ! A8 A(1,2,9) 137.3329 108.3445 145.9727 estimate D2E/DX2 ! ! A9 A(1,2,10) 99.7294 109.4122 95.2423 estimate D2E/DX2 ! ! A10 A(3,2,9) 112.3717 109.9726 121.8675 estimate D2E/DX2 ! ! A11 A(3,2,10) 129.7909 109.9612 121.8227 estimate D2E/DX2 ! ! A12 A(9,2,10) 113.4269 107.715 116.3095 estimate D2E/DX2 ! ! A13 A(2,3,5) 121.0377 124.8058 124.8058 estimate D2E/DX2 ! ! A14 A(2,3,11) 119.4433 115.5065 119.6797 estimate D2E/DX2 ! ! A15 A(5,3,11) 119.4433 119.6797 115.5065 estimate D2E/DX2 ! ! A16 A(1,4,6) 121.0377 124.8058 124.8058 estimate D2E/DX2 ! ! A17 A(1,4,12) 119.4433 115.5065 119.6797 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.4433 119.6797 115.5065 estimate D2E/DX2 ! ! A19 A(3,5,13) 112.3717 121.8675 109.9726 estimate D2E/DX2 ! ! A20 A(3,5,14) 129.7908 121.8227 109.9612 estimate D2E/DX2 ! ! A21 A(13,5,14) 113.4269 116.3095 107.715 estimate D2E/DX2 ! ! A22 A(4,6,15) 112.3717 121.8675 109.9726 estimate D2E/DX2 ! ! A23 A(4,6,16) 129.7908 121.8227 109.9612 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.4269 116.3095 107.715 estimate D2E/DX2 ! ! A25 A(3,5,6) 55.8209 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(6,5,13) 137.3329 145.9727 108.3445 estimate D2E/DX2 ! ! A27 A(6,5,14) 99.7294 95.2423 109.4122 estimate D2E/DX2 ! ! A28 A(4,6,5) 55.8209 29.3678 111.3488 estimate D2E/DX2 ! ! A29 A(5,6,15) 137.3329 145.9727 108.3445 estimate D2E/DX2 ! ! A30 A(5,6,16) 99.7294 95.2423 109.4122 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 93.3195 58.9374 135.0765 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -48.0521 -58.2398 -23.5562 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -93.3195 -58.9374 -135.0765 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 38.6284 62.8228 21.3673 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 48.0521 58.2398 23.5562 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -38.6284 -62.8228 -21.3673 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D10 D(2,1,4,6) -69.0102 -114.6688 -26.8372 estimate D2E/DX2 ! ! D11 D(2,1,4,12) 107.8083 64.2899 152.081 estimate D2E/DX2 ! ! D12 D(7,1,4,6) 158.0165 125.2258 -179.1081 estimate D2E/DX2 ! ! D13 D(7,1,4,12) -25.1651 -55.8156 -0.1899 estimate D2E/DX2 ! ! D14 D(8,1,4,6) 3.5477 6.7722 1.0921 estimate D2E/DX2 ! ! D15 D(8,1,4,12) -179.6339 -174.2691 -179.9897 estimate D2E/DX2 ! ! D16 D(1,2,3,5) 69.0102 114.6688 26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -107.8083 -64.2899 -152.081 estimate D2E/DX2 ! ! D18 D(9,2,3,5) -158.0165 -125.2258 179.1081 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 25.1651 55.8156 0.1899 estimate D2E/DX2 ! ! D20 D(10,2,3,5) -3.5477 -6.7722 -1.0921 estimate D2E/DX2 ! ! D21 D(10,2,3,11) 179.6339 174.2691 179.9897 estimate D2E/DX2 ! ! D22 D(2,3,5,13) 158.0165 -179.1081 125.2258 estimate D2E/DX2 ! ! D23 D(2,3,5,14) 3.5477 1.0921 6.7722 estimate D2E/DX2 ! ! D24 D(11,3,5,13) -25.1651 -0.1899 -55.8156 estimate D2E/DX2 ! ! D25 D(11,3,5,14) -179.6339 -179.9897 -174.2691 estimate D2E/DX2 ! ! D26 D(1,4,6,15) -158.0165 179.1081 -125.2258 estimate D2E/DX2 ! ! D27 D(1,4,6,16) -3.5477 -1.0921 -6.7722 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 25.1651 0.1899 55.8156 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 179.6339 179.9897 174.2691 estimate D2E/DX2 ! ! D30 D(2,3,5,6) -69.0102 -26.8372 -114.6688 estimate D2E/DX2 ! ! D31 D(11,3,5,6) 107.8083 152.081 64.2899 estimate D2E/DX2 ! ! D32 D(1,4,6,5) 69.0102 26.8372 114.6688 estimate D2E/DX2 ! ! D33 D(12,4,6,5) -107.8083 -152.081 -64.2899 estimate D2E/DX2 ! ! D34 D(3,5,6,4) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D35 D(3,5,6,15) 93.3195 135.0765 58.9374 estimate D2E/DX2 ! ! D36 D(3,5,6,16) -48.0521 -23.5562 -58.2398 estimate D2E/DX2 ! ! D37 D(13,5,6,4) -93.3195 -135.0765 -58.9374 estimate D2E/DX2 ! ! D38 D(13,5,6,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D39 D(13,5,6,16) 38.6284 21.3673 62.8228 estimate D2E/DX2 ! ! D40 D(14,5,6,4) 48.0521 23.5562 58.2398 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -38.6284 -21.3673 -62.8228 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -180.0 180.0 180.0 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 0.675899 0.648148 -0.860417 2 6 0 -0.675899 -0.648148 2.413168 3 6 0 0.663107 -0.519271 2.127005 4 6 0 -0.663107 0.519271 -0.574254 5 6 0 1.244246 0.720368 1.996600 6 6 0 -1.244246 -0.720368 -0.443849 7 1 0 0.912180 1.606291 -1.297898 8 1 0 1.414732 -0.111749 -1.066449 9 1 0 -0.912180 -1.606291 2.850649 10 1 0 -1.414732 0.111749 2.619201 11 1 0 1.254477 -1.402184 1.952330 12 1 0 -1.254477 1.402184 -0.399579 13 1 0 2.312216 0.691786 2.151129 14 1 0 0.816584 1.702042 2.135125 15 1 0 -2.312216 -0.691786 -0.598377 16 1 0 -0.816584 -1.702042 -0.582374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.771485 0.000000 3 C 3.207448 1.375294 0.000000 4 C 1.375294 3.207448 3.183428 0.000000 5 C 2.913894 2.394436 1.375294 3.207448 0.000000 6 C 2.394436 2.913894 3.207448 1.375294 3.771486 7 H 1.079470 4.623473 4.038566 2.046167 3.427659 8 H 1.079708 4.094655 3.305929 2.226625 3.178641 9 H 4.623473 1.079470 2.046167 4.038566 3.285257 10 H 4.094655 1.079708 2.226625 3.305929 2.797895 11 H 3.528478 2.123038 1.076924 3.708469 2.123038 12 H 2.123038 3.528478 3.708469 1.076924 3.528478 13 H 3.427659 3.285257 2.046167 4.038566 1.079470 14 H 3.178641 2.797894 2.226625 3.305929 1.079708 15 H 3.285257 3.427659 4.038566 2.046167 4.623473 16 H 2.797894 3.178641 3.305929 2.226625 4.094655 6 7 8 9 10 6 C 0.000000 7 H 3.285257 0.000000 8 H 2.797895 1.804934 0.000000 9 H 3.427659 5.555125 4.794980 0.000000 10 H 3.178641 4.794980 4.651864 1.804934 0.000000 11 H 3.528478 4.442079 3.286933 2.354366 3.140285 12 H 2.123038 2.354366 3.140285 4.442079 3.286933 13 H 4.623473 3.833041 3.435688 4.020847 3.800747 14 H 4.094655 3.435688 3.727962 3.800746 2.782469 15 H 1.079470 4.020847 3.800747 3.833041 3.435688 16 H 1.079708 3.800746 2.782469 3.435688 3.727962 11 12 13 14 15 11 H 0.000000 12 H 4.437432 0.000000 13 H 2.354366 4.442079 0.000000 14 H 3.140284 3.286933 1.804935 0.000000 15 H 4.442079 2.354366 5.555125 4.794980 0.000000 16 H 3.286933 3.140284 4.794980 4.651863 1.804935 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.675899 0.648148 -1.636793 2 6 0 -0.675899 -0.648148 1.636793 3 6 0 0.663107 -0.519271 1.350629 4 6 0 -0.663107 0.519271 -1.350629 5 6 0 1.244246 0.720368 1.220224 6 6 0 -1.244246 -0.720368 -1.220224 7 1 0 0.912180 1.606291 -2.074274 8 1 0 1.414732 -0.111749 -1.842825 9 1 0 -0.912180 -1.606291 2.074274 10 1 0 -1.414732 0.111749 1.842825 11 1 0 1.254477 -1.402184 1.175954 12 1 0 -1.254477 1.402184 -1.175954 13 1 0 2.312216 0.691786 1.374753 14 1 0 0.816584 1.702042 1.358749 15 1 0 -2.312216 -0.691786 -1.374753 16 1 0 -0.816584 -1.702042 -1.358749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5199957 2.5089471 1.8349814 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 262144 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 213.0307793252 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.525383929 A.U. after 11 cycles Convg = 0.4529D-08 -V/T = 2.0029 S**2 = 0.0000 ********************************************************************** 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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17285 -11.17244 -11.17226 -11.17202 -11.16726 Alpha occ. eigenvalues -- -11.16700 -1.07237 -1.05762 -0.91257 -0.89753 Alpha occ. eigenvalues -- -0.75134 -0.74909 -0.64122 -0.63803 -0.60927 Alpha occ. eigenvalues -- -0.60331 -0.51825 -0.51118 -0.50309 -0.49740 Alpha occ. eigenvalues -- -0.44219 -0.35056 -0.21814 Alpha virt. eigenvalues -- 0.05413 0.20316 0.25493 0.28676 0.29362 Alpha virt. eigenvalues -- 0.31805 0.32078 0.32635 0.34471 0.37956 Alpha virt. eigenvalues -- 0.38341 0.39920 0.41974 0.52418 0.52877 Alpha virt. eigenvalues -- 0.58920 0.60192 0.85909 0.87644 0.91538 Alpha virt. eigenvalues -- 0.91747 0.96546 0.99685 1.03398 1.04382 Alpha virt. eigenvalues -- 1.05692 1.10069 1.10928 1.14083 1.14276 Alpha virt. eigenvalues -- 1.18460 1.24769 1.28132 1.30301 1.34084 Alpha virt. eigenvalues -- 1.34198 1.34437 1.39169 1.40387 1.40797 Alpha virt. eigenvalues -- 1.40939 1.48427 1.49783 1.57699 1.63389 Alpha virt. eigenvalues -- 1.68627 1.80708 1.82287 2.00961 2.11800 Alpha virt. eigenvalues -- 2.15261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277000 -0.004480 -0.005901 0.433563 0.066455 -0.115241 2 C -0.004480 5.277000 0.433563 -0.005901 -0.115241 0.066455 3 C -0.005901 0.433563 5.213118 -0.015588 0.433563 -0.005901 4 C 0.433563 -0.005901 -0.015588 5.213118 -0.005901 0.433563 5 C 0.066455 -0.115241 0.433563 -0.005901 5.277000 -0.004480 6 C -0.115241 0.066455 -0.005901 0.433563 -0.004480 5.277000 7 H 0.386321 -0.000006 0.000024 -0.063126 0.000328 0.004280 8 H 0.392491 0.000057 0.000037 -0.035053 -0.000939 -0.000544 9 H -0.000006 0.386321 -0.063126 0.000024 0.004280 0.000328 10 H 0.000057 0.392491 -0.035053 0.000037 -0.000544 -0.000939 11 H 0.000087 -0.037966 0.410431 0.000083 -0.037966 0.000087 12 H -0.037966 0.000087 0.000083 0.410431 0.000087 -0.037966 13 H 0.000328 0.004280 -0.063125 0.000024 0.386321 -0.000006 14 H -0.000939 -0.000544 -0.035053 0.000037 0.392491 0.000057 15 H 0.004280 0.000328 0.000024 -0.063125 -0.000006 0.386321 16 H -0.000544 -0.000939 0.000037 -0.035053 0.000057 0.392491 7 8 9 10 11 12 1 C 0.386321 0.392491 -0.000006 0.000057 0.000087 -0.037966 2 C -0.000006 0.000057 0.386321 0.392491 -0.037966 0.000087 3 C 0.000024 0.000037 -0.063126 -0.035053 0.410431 0.000083 4 C -0.063126 -0.035053 0.000024 0.000037 0.000083 0.410431 5 C 0.000328 -0.000939 0.004280 -0.000544 -0.037966 0.000087 6 C 0.004280 -0.000544 0.000328 -0.000939 0.000087 -0.037966 7 H 0.506213 -0.027732 0.000000 0.000000 0.000000 -0.003161 8 H -0.027732 0.452818 0.000000 0.000001 0.000085 0.001435 9 H 0.000000 0.000000 0.506213 -0.027732 -0.003161 0.000000 10 H 0.000000 0.000001 -0.027732 0.452818 0.001435 0.000085 11 H 0.000000 0.000085 -0.003161 0.001435 0.437139 0.000003 12 H -0.003161 0.001435 0.000000 0.000085 0.000003 0.437139 13 H -0.000001 0.000020 -0.000140 0.000018 -0.003161 0.000000 14 H 0.000020 0.000010 0.000018 0.000882 0.001435 0.000085 15 H -0.000140 0.000018 -0.000001 0.000020 0.000000 -0.003161 16 H 0.000018 0.000882 0.000020 0.000010 0.000085 0.001435 13 14 15 16 1 C 0.000328 -0.000939 0.004280 -0.000544 2 C 0.004280 -0.000544 0.000328 -0.000939 3 C -0.063125 -0.035053 0.000024 0.000037 4 C 0.000024 0.000037 -0.063125 -0.035053 5 C 0.386321 0.392491 -0.000006 0.000057 6 C -0.000006 0.000057 0.386321 0.392491 7 H -0.000001 0.000020 -0.000140 0.000018 8 H 0.000020 0.000010 0.000018 0.000882 9 H -0.000140 0.000018 -0.000001 0.000020 10 H 0.000018 0.000882 0.000020 0.000010 11 H -0.003161 0.001435 0.000000 0.000085 12 H 0.000000 0.000085 -0.003161 0.001435 13 H 0.506213 -0.027732 0.000000 0.000000 14 H -0.027732 0.452818 0.000000 0.000001 15 H 0.000000 0.000000 0.506213 -0.027732 16 H 0.000000 0.000001 -0.027732 0.452818 Mulliken atomic charges: 1 1 C -0.395505 2 C -0.395505 3 C -0.267133 4 C -0.267133 5 C -0.395505 6 C -0.395505 7 H 0.196963 8 H 0.216416 9 H 0.196963 10 H 0.216416 11 H 0.231386 12 H 0.231386 13 H 0.196963 14 H 0.216416 15 H 0.196963 16 H 0.216416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017873 2 C 0.017873 3 C -0.035747 4 C -0.035747 5 C 0.017873 6 C 0.017873 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 720.2842 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= -37.0503 YY= -35.7932 ZZ= -40.5515 XY= -1.5074 XZ= -0.7075 YZ= 0.2072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7480 YY= 2.0052 ZZ= -2.7532 XY= -1.5074 XZ= -0.7075 YZ= 0.2072 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= -270.1451 YYYY= -167.0056 ZZZZ= -581.6739 XXXY= -48.2330 XXXZ= -40.9812 YYYX= -45.4719 YYYZ= 33.3977 ZZZX= -66.3048 ZZZY= 32.9523 XXYY= -75.9931 XXZZ= -128.9784 YYZZ= -108.8192 XXYZ= 13.7589 YYXZ= -13.9594 ZZXY= -11.4712 N-N= 2.130307793252D+02 E-N=-9.639688255154D+02 KE= 2.308504965504D+02 Symmetry AG KE= 1.142095365761D+02 Symmetry AU KE= 1.166409599744D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006360695 0.035317737 0.005504722 2 6 -0.006360695 -0.035317737 -0.005504722 3 6 -0.027723662 0.039528089 0.002067559 4 6 0.027723662 -0.039528089 -0.002067559 5 6 0.032658297 -0.007508179 -0.013969768 6 6 -0.032658297 0.007508179 0.013969768 7 1 0.013734674 0.002170907 0.012363166 8 1 -0.015641545 -0.004625290 0.004692882 9 1 -0.013734674 -0.002170907 -0.012363166 10 1 0.015641545 0.004625290 -0.004692882 11 1 0.000068945 0.002950892 0.010012171 12 1 -0.000068945 -0.002950892 -0.010012171 13 1 0.002470485 0.009378783 -0.015878811 14 1 -0.010024957 -0.013667660 0.000875379 15 1 -0.002470485 -0.009378783 0.015878811 16 1 0.010024957 0.013667660 -0.000875379 ------------------------------------------------------------------- Cartesian Forces: Max 0.039528089 RMS 0.016264795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035125589 RMS 0.011299004 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 --- 0.01951 0.01025 0.01063 0.00495 0.02140 Eigenvalues --- 0.02140 0.02214 0.02244 0.02418 0.02418 Eigenvalues --- 0.02995 0.03430 0.03450 0.03500 0.06789 Eigenvalues --- 0.07066 0.10175 0.10348 0.10470 0.10833 Eigenvalues --- 0.11308 0.12097 0.13343 0.13515 0.15965 Eigenvalues --- 0.15973 0.16747 0.21525 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.44720 0.46904 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.64253 -0.03933 -0.00171 -0.00142 -0.03933 R6 R7 R8 R9 R10 1 -0.00171 -0.00142 0.03933 0.00000 0.03933 R11 R12 R13 R14 R15 1 0.00000 0.00171 0.00142 0.00171 0.00142 R16 A1 A2 A3 A4 1 -0.64253 -0.08514 0.02188 -0.00065 0.01268 A5 A6 A7 A8 A9 1 0.00508 0.00794 -0.08514 0.02188 -0.00065 A10 A11 A12 A13 A14 1 0.01268 0.00508 0.00794 0.00000 0.00384 A15 A16 A17 A18 A19 1 -0.00384 0.00000 0.00384 -0.00384 -0.01268 A20 A21 A22 A23 A24 1 -0.00508 -0.00794 -0.01268 -0.00508 -0.00794 A25 A26 A27 A28 A29 1 0.08514 -0.02188 0.00065 0.08514 -0.02188 A30 D1 D2 D3 D4 1 0.00065 0.00000 0.09118 0.03926 -0.09118 D5 D6 D7 D8 D9 1 0.00000 -0.05193 -0.03926 0.05193 0.00000 D10 D11 D12 D13 D14 1 0.08429 0.08417 0.05874 0.05862 -0.01419 D15 D16 D17 D18 D19 1 -0.01431 -0.08429 -0.08417 -0.05874 -0.05862 D20 D21 D22 D23 D24 1 0.01419 0.01431 -0.05874 0.01419 -0.05862 D25 D26 D27 D28 D29 1 0.01431 0.05874 -0.01419 0.05862 -0.01431 D30 D31 D32 D33 D34 1 -0.08429 -0.08417 0.08429 0.08417 0.00000 D35 D36 D37 D38 D39 1 -0.09118 -0.03926 0.09118 0.00000 0.05193 D40 D41 D42 1 0.03926 -0.05193 0.00000 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.64253 0.64253 0.00000 0.01951 2 R2 -0.03933 -0.03933 -0.01871 0.01025 3 R3 -0.00171 -0.00171 0.00000 0.01063 4 R4 -0.00142 -0.00142 0.00000 0.00495 5 R5 -0.03933 -0.03933 0.00000 0.02140 6 R6 -0.00171 -0.00171 0.01129 0.02140 7 R7 -0.00142 -0.00142 0.00000 0.02214 8 R8 0.03933 0.03933 0.00000 0.02244 9 R9 0.00000 0.00000 0.00516 0.02418 10 R10 0.03933 0.03933 0.00000 0.02418 11 R11 0.00000 0.00000 0.00927 0.02995 12 R12 0.00171 0.00171 0.00000 0.03430 13 R13 0.00142 0.00142 0.00000 0.03450 14 R14 0.00171 0.00171 0.00000 0.03500 15 R15 0.00142 0.00142 0.00000 0.06789 16 R16 -0.64253 -0.64253 -0.01348 0.07066 17 A1 -0.08514 -0.08514 0.00000 0.10175 18 A2 0.02188 0.02188 0.00000 0.10348 19 A3 -0.00065 -0.00065 -0.00494 0.10470 20 A4 0.01268 0.01268 0.00000 0.10833 21 A5 0.00508 0.00508 0.00000 0.11308 22 A6 0.00794 0.00794 0.00000 0.12097 23 A7 -0.08514 -0.08514 -0.02032 0.13343 24 A8 0.02188 0.02188 0.00000 0.13515 25 A9 -0.00065 -0.00065 0.00000 0.15965 26 A10 0.01268 0.01268 0.00000 0.15973 27 A11 0.00508 0.00508 0.00000 0.16747 28 A12 0.00794 0.00794 0.03558 0.21525 29 A13 0.00000 0.00000 0.00000 0.36029 30 A14 0.00384 0.00384 -0.00738 0.36030 31 A15 -0.00384 -0.00384 -0.00388 0.36030 32 A16 0.00000 0.00000 -0.00042 0.36030 33 A17 0.00384 0.00384 0.00000 0.36058 34 A18 -0.00384 -0.00384 -0.00003 0.36058 35 A19 -0.01268 -0.01268 -0.00005 0.36058 36 A20 -0.00508 -0.00508 -0.00005 0.36058 37 A21 -0.00794 -0.00794 -0.00154 0.36369 38 A22 -0.01268 -0.01268 -0.00238 0.36369 39 A23 -0.00508 -0.00508 0.01600 0.44720 40 A24 -0.00794 -0.00794 0.00000 0.46904 41 A25 0.08514 0.08514 0.00000 0.49973 42 A26 -0.02188 -0.02188 0.00000 0.49973 43 A27 0.00065 0.00065 0.000001000.00000 44 A28 0.08514 0.08514 0.000001000.00000 45 A29 -0.02188 -0.02188 0.000001000.00000 46 A30 0.00065 0.00065 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.09118 0.09118 0.000001000.00000 49 D3 0.03926 0.03926 0.000001000.00000 50 D4 -0.09118 -0.09118 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.05193 -0.05193 0.000001000.00000 53 D7 -0.03926 -0.03926 0.000001000.00000 54 D8 0.05193 0.05193 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08429 0.08429 0.000001000.00000 57 D11 0.08417 0.08417 0.000001000.00000 58 D12 0.05874 0.05874 0.000001000.00000 59 D13 0.05862 0.05862 0.000001000.00000 60 D14 -0.01419 -0.01419 0.000001000.00000 61 D15 -0.01431 -0.01431 0.000001000.00000 62 D16 -0.08429 -0.08429 0.000001000.00000 63 D17 -0.08417 -0.08417 0.000001000.00000 64 D18 -0.05874 -0.05874 0.000001000.00000 65 D19 -0.05862 -0.05862 0.000001000.00000 66 D20 0.01419 0.01419 0.000001000.00000 67 D21 0.01431 0.01431 0.000001000.00000 68 D22 -0.05874 -0.05874 0.000001000.00000 69 D23 0.01419 0.01419 0.000001000.00000 70 D24 -0.05862 -0.05862 0.000001000.00000 71 D25 0.01431 0.01431 0.000001000.00000 72 D26 0.05874 0.05874 0.000001000.00000 73 D27 -0.01419 -0.01419 0.000001000.00000 74 D28 0.05862 0.05862 0.000001000.00000 75 D29 -0.01431 -0.01431 0.000001000.00000 76 D30 -0.08429 -0.08429 0.000001000.00000 77 D31 -0.08417 -0.08417 0.000001000.00000 78 D32 0.08429 0.08429 0.000001000.00000 79 D33 0.08417 0.08417 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09118 -0.09118 0.000001000.00000 82 D36 -0.03926 -0.03926 0.000001000.00000 83 D37 0.09118 0.09118 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.05193 0.05193 0.000001000.00000 86 D40 0.03926 0.03926 0.000001000.00000 87 D41 -0.05193 -0.05193 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.950584855D-02 Lambda=-2.53430130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.05928039 RMS(Int)= 0.00168015 Iteration 2 RMS(Cart)= 0.00253566 RMS(Int)= 0.00032746 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00032746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12707 -0.02423 0.00000 -0.21299 -0.21283 6.91425 R2 2.59893 0.01529 0.00000 0.00957 0.00903 2.60796 R3 2.03990 -0.00008 0.00000 0.00011 0.00011 2.04002 R4 2.04035 -0.00834 0.00000 -0.00455 -0.00455 2.03580 R5 2.59893 0.01529 0.00000 0.00957 0.00903 2.60796 R6 2.03990 -0.00008 0.00000 0.00011 0.00011 2.04002 R7 2.04035 -0.00834 0.00000 -0.00455 -0.00455 2.03580 R8 2.59893 0.01529 0.00000 0.00232 0.00173 2.60066 R9 2.03509 -0.00401 0.00000 -0.00223 -0.00223 2.03286 R10 2.59893 0.01529 0.00000 0.00232 0.00173 2.60066 R11 2.03509 -0.00401 0.00000 -0.00223 -0.00223 2.03286 R12 2.03990 -0.00008 0.00000 -0.00020 -0.00020 2.03970 R13 2.04035 -0.00834 0.00000 -0.00481 -0.00481 2.03554 R14 2.03990 -0.00008 0.00000 -0.00020 -0.00020 2.03970 R15 2.04035 -0.00834 0.00000 -0.00481 -0.00481 2.03554 R16 7.12707 -0.02423 0.00000 -0.09458 -0.09391 7.03316 A1 0.97426 -0.01436 0.00000 -0.00686 -0.00779 0.96647 A2 2.39691 0.00182 0.00000 -0.00715 -0.00691 2.39000 A3 1.74061 -0.00428 0.00000 -0.01002 -0.00996 1.73065 A4 1.96126 0.01612 0.00000 0.02579 0.02643 1.98768 A5 2.26528 -0.01511 0.00000 -0.02403 -0.02418 2.24110 A6 1.97967 0.00306 0.00000 0.00512 0.00479 1.98446 A7 0.97426 -0.01436 0.00000 -0.00686 -0.00779 0.96647 A8 2.39691 0.00182 0.00000 -0.00715 -0.00691 2.39000 A9 1.74061 -0.00428 0.00000 -0.01002 -0.00996 1.73065 A10 1.96126 0.01612 0.00000 0.02579 0.02643 1.98768 A11 2.26528 -0.01511 0.00000 -0.02403 -0.02418 2.24110 A12 1.97967 0.00306 0.00000 0.00512 0.00479 1.98446 A13 2.11251 0.03513 0.00000 0.03009 0.02949 2.14200 A14 2.08468 -0.01764 0.00000 -0.01586 -0.01563 2.06904 A15 2.08468 -0.01764 0.00000 -0.01515 -0.01495 2.06973 A16 2.11251 0.03513 0.00000 0.03009 0.02949 2.14200 A17 2.08468 -0.01764 0.00000 -0.01586 -0.01563 2.06904 A18 2.08468 -0.01764 0.00000 -0.01515 -0.01495 2.06973 A19 1.96126 0.01612 0.00000 0.02813 0.02830 1.98956 A20 2.26528 -0.01511 0.00000 -0.02309 -0.02335 2.24193 A21 1.97967 0.00306 0.00000 0.00658 0.00641 1.98608 A22 1.96126 0.01612 0.00000 0.02813 0.02830 1.98956 A23 2.26528 -0.01511 0.00000 -0.02309 -0.02335 2.24193 A24 1.97967 0.00306 0.00000 0.00658 0.00641 1.98608 A25 0.97426 -0.01436 0.00000 -0.02255 -0.02312 0.95114 A26 2.39691 0.00182 0.00000 -0.00312 -0.00290 2.39401 A27 1.74061 -0.00428 0.00000 -0.01013 -0.01019 1.73041 A28 0.97426 -0.01436 0.00000 -0.02255 -0.02312 0.95114 A29 2.39691 0.00182 0.00000 -0.00312 -0.00290 2.39401 A30 1.74061 -0.00428 0.00000 -0.01013 -0.01019 1.73041 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.62873 -0.00911 0.00000 -0.04021 -0.03975 1.58898 D3 -0.83867 -0.01044 0.00000 -0.02024 -0.02013 -0.85879 D4 -1.62873 0.00911 0.00000 0.04021 0.03975 -1.58898 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.67419 -0.00134 0.00000 0.01996 0.01962 0.69381 D7 0.83867 0.01044 0.00000 0.02024 0.02013 0.85879 D8 -0.67419 0.00134 0.00000 -0.01996 -0.01962 -0.69381 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.20445 0.00777 0.00000 0.02154 0.02206 -1.18239 D11 1.88161 0.00375 0.00000 0.00167 0.00193 1.88354 D12 2.75791 0.01333 0.00000 0.04377 0.04429 2.80219 D13 -0.43921 0.00932 0.00000 0.02390 0.02415 -0.41506 D14 0.06192 -0.00008 0.00000 0.02120 0.02121 0.08313 D15 -3.13520 -0.00410 0.00000 0.00134 0.00108 -3.13413 D16 1.20445 -0.00777 0.00000 -0.02154 -0.02206 1.18239 D17 -1.88161 -0.00375 0.00000 -0.00167 -0.00193 -1.88354 D18 -2.75791 -0.01333 0.00000 -0.04377 -0.04429 -2.80219 D19 0.43921 -0.00932 0.00000 -0.02390 -0.02415 0.41506 D20 -0.06192 0.00008 0.00000 -0.02120 -0.02121 -0.08313 D21 3.13520 0.00410 0.00000 -0.00134 -0.00108 3.13413 D22 2.75791 0.01333 0.00000 0.05459 0.05495 2.81286 D23 0.06192 -0.00008 0.00000 0.01859 0.01876 0.08068 D24 -0.43921 0.00932 0.00000 0.03470 0.03479 -0.40443 D25 -3.13520 -0.00410 0.00000 -0.00130 -0.00141 -3.13661 D26 -2.75791 -0.01333 0.00000 -0.05459 -0.05495 -2.81286 D27 -0.06192 0.00008 0.00000 -0.01859 -0.01876 -0.08068 D28 0.43921 -0.00932 0.00000 -0.03470 -0.03479 0.40443 D29 3.13520 0.00410 0.00000 0.00130 0.00141 3.13661 D30 -1.20445 0.00777 0.00000 0.03707 0.03711 -1.16735 D31 1.88161 0.00375 0.00000 0.01718 0.01695 1.89856 D32 1.20445 -0.00777 0.00000 -0.03707 -0.03711 1.16735 D33 -1.88161 -0.00375 0.00000 -0.01718 -0.01695 -1.89856 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.62873 -0.00911 0.00000 -0.02340 -0.02312 1.60561 D36 -0.83867 -0.01044 0.00000 -0.01301 -0.01279 -0.85145 D37 -1.62873 0.00911 0.00000 0.02340 0.02312 -1.60561 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.67419 -0.00134 0.00000 0.01040 0.01034 0.68453 D40 0.83867 0.01044 0.00000 0.01301 0.01279 0.85145 D41 -0.67419 0.00134 0.00000 -0.01040 -0.01034 -0.68453 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.035126 0.000450 NO RMS Force 0.011299 0.000300 NO Maximum Displacement 0.200598 0.001800 NO RMS Displacement 0.061171 0.001200 NO Predicted change in Energy=-2.050761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692851 0.650256 -0.786936 2 6 0 -0.692851 -0.650256 2.339687 3 6 0 0.654563 -0.500619 2.081439 4 6 0 -0.654563 0.500619 -0.528687 5 6 0 1.253159 0.730713 1.941956 6 6 0 -1.253159 -0.730713 -0.389205 7 1 0 0.955742 1.615866 -1.191746 8 1 0 1.426111 -0.114794 -0.980845 9 1 0 -0.955742 -1.615866 2.744497 10 1 0 -1.426111 0.114794 2.533596 11 1 0 1.247239 -1.382861 1.915277 12 1 0 -1.247239 1.382861 -0.362526 13 1 0 2.325534 0.713688 2.063399 14 1 0 0.816386 1.706573 2.073103 15 1 0 -2.325534 -0.713688 -0.510647 16 1 0 -0.816386 -1.706573 -0.520352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658862 0.000000 3 C 3.090882 1.380075 0.000000 4 C 1.380075 3.090882 3.086915 0.000000 5 C 2.786982 2.419137 1.376209 3.129924 0.000000 6 C 2.419137 2.786982 3.129924 1.376209 3.721789 7 H 1.079530 4.508236 3.909470 2.067971 3.269869 8 H 1.077298 3.975255 3.181466 2.216389 3.047550 9 H 4.508236 1.079530 2.067971 3.909470 3.321107 10 H 3.975255 1.077298 2.216389 3.181466 2.812096 11 H 3.426787 2.116787 1.075744 3.624543 2.113750 12 H 2.116787 3.426787 3.624543 1.075744 3.462359 13 H 3.285435 3.323753 2.065675 3.955412 1.079364 14 H 3.051375 2.811318 2.213132 3.222938 1.077160 15 H 3.323753 3.285435 3.955412 2.065675 4.572593 16 H 2.811318 3.051375 3.222938 2.213132 4.035634 6 7 8 9 10 6 C 0.000000 7 H 3.321107 0.000000 8 H 2.812096 1.805799 0.000000 9 H 3.269869 5.439841 4.669541 0.000000 10 H 3.047550 4.669541 4.532016 1.805799 0.000000 11 H 3.462359 4.327924 3.166625 2.365380 3.126034 12 H 2.113750 2.365380 3.126034 4.327924 3.166625 13 H 4.572593 3.645027 3.280665 4.081359 3.828133 14 H 4.035634 3.269081 3.607733 3.824894 2.788299 15 H 1.079364 4.081359 3.828133 3.645027 3.280665 16 H 1.077160 3.824894 2.788299 3.269081 3.607733 11 12 13 14 15 11 H 0.000000 12 H 4.365780 0.000000 13 H 2.362240 4.370082 0.000000 14 H 3.123323 3.208680 1.806501 0.000000 15 H 4.370082 2.362240 5.504140 4.733402 0.000000 16 H 3.208680 3.123323 4.733402 4.587104 1.806501 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.692851 0.650256 -1.563311 2 6 0 -0.692851 -0.650256 1.563311 3 6 0 0.654563 -0.500619 1.305063 4 6 0 -0.654563 0.500619 -1.305063 5 6 0 1.253159 0.730713 1.165581 6 6 0 -1.253159 -0.730713 -1.165581 7 1 0 0.955742 1.615866 -1.968122 8 1 0 1.426111 -0.114794 -1.757220 9 1 0 -0.955742 -1.615866 1.968122 10 1 0 -1.426111 0.114794 1.757220 11 1 0 1.247239 -1.382861 1.138902 12 1 0 -1.247239 1.382861 -1.138902 13 1 0 2.325534 0.713688 1.287023 14 1 0 0.816386 1.706573 1.296728 15 1 0 -2.325534 -0.713688 -1.287023 16 1 0 -0.816386 -1.706573 -1.296728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4671690 2.7090049 1.9215886 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 262144 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 215.3488777228 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.546055231 A.U. after 11 cycles Convg = 0.1674D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001392332 0.028167002 0.010410933 2 6 -0.001392332 -0.028167002 -0.010410933 3 6 -0.025013244 0.031522182 0.006156953 4 6 0.025013244 -0.031522182 -0.006156953 5 6 0.022994383 -0.008696891 -0.017132405 6 6 -0.022994383 0.008696891 0.017132405 7 1 0.009986070 0.000742865 0.011650489 8 1 -0.013184384 -0.004725813 0.002785358 9 1 -0.009986070 -0.000742865 -0.011650489 10 1 0.013184384 0.004725813 -0.002785358 11 1 0.000759408 0.001475604 0.009234325 12 1 -0.000759408 -0.001475604 -0.009234325 13 1 0.000521387 0.006842043 -0.013928520 14 1 -0.008858658 -0.010888316 0.001882776 15 1 -0.000521387 -0.006842043 0.013928520 16 1 0.008858658 0.010888316 -0.001882776 ------------------------------------------------------------------- Cartesian Forces: Max 0.031522182 RMS 0.013583753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026284843 RMS 0.009203883 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 --- 0.01968 0.00508 0.01043 -0.00365 0.02165 Eigenvalues --- 0.02235 0.02256 0.02384 0.02419 0.02538 Eigenvalues --- 0.02972 0.03388 0.03414 0.03451 0.06756 Eigenvalues --- 0.06957 0.10078 0.10252 0.10355 0.10853 Eigenvalues --- 0.11488 0.12261 0.13306 0.13590 0.15944 Eigenvalues --- 0.15954 0.16935 0.22060 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36086 0.36369 0.36382 0.44522 0.46950 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.64502 0.03941 0.00171 0.00144 0.03941 R6 R7 R8 R9 R10 1 0.00171 0.00144 -0.03930 0.00001 -0.03930 R11 R12 R13 R14 R15 1 0.00001 -0.00171 -0.00140 -0.00171 -0.00140 R16 A1 A2 A3 A4 1 0.64558 0.08408 -0.02226 0.00147 -0.01021 A5 A6 A7 A8 A9 1 -0.00495 -0.00898 0.08408 -0.02226 0.00147 A10 A11 A12 A13 A14 1 -0.01021 -0.00495 -0.00898 -0.00088 -0.00278 A15 A16 A17 A18 A19 1 0.00369 -0.00088 -0.00278 0.00369 0.01012 A20 A21 A22 A23 A24 1 0.00390 0.00892 0.01012 0.00390 0.00892 A25 A26 A27 A28 A29 1 -0.08240 0.02116 -0.00122 -0.08240 0.02116 A30 D1 D2 D3 D4 1 -0.00122 0.00000 -0.09023 -0.03964 0.09023 D5 D6 D7 D8 D9 1 0.00000 0.05059 0.03964 -0.05059 0.00000 D10 D11 D12 D13 D14 1 -0.08218 -0.08160 -0.05867 -0.05810 0.01319 D15 D16 D17 D18 D19 1 0.01376 0.08218 0.08160 0.05867 0.05810 D20 D21 D22 D23 D24 1 -0.01319 -0.01376 0.05719 -0.01355 0.05750 D25 D26 D27 D28 D29 1 -0.01325 -0.05719 0.01355 -0.05750 0.01325 D30 D31 D32 D33 D34 1 0.08107 0.08138 -0.08107 -0.08138 0.00000 D35 D36 D37 D38 D39 1 0.09017 0.03990 -0.09017 0.00000 -0.05028 D40 D41 D42 1 -0.03990 0.05028 0.00000 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.64502 -0.64502 -0.00210 0.01968 2 R2 -0.03941 0.03941 0.00000 0.00508 3 R3 -0.00171 0.00171 0.00000 0.01043 4 R4 -0.00144 0.00144 -0.01911 -0.00365 5 R5 -0.03941 0.03941 0.00000 0.02165 6 R6 -0.00171 0.00171 0.00000 0.02235 7 R7 -0.00144 0.00144 0.00112 0.02256 8 R8 0.03930 -0.03930 0.00286 0.02384 9 R9 -0.00001 0.00001 0.00000 0.02419 10 R10 0.03930 -0.03930 0.00728 0.02538 11 R11 -0.00001 0.00001 0.00809 0.02972 12 R12 0.00171 -0.00171 0.00000 0.03388 13 R13 0.00140 -0.00140 0.00066 0.03414 14 R14 0.00171 -0.00171 0.00000 0.03451 15 R15 0.00140 -0.00140 0.00000 0.06756 16 R16 -0.64558 0.64558 -0.01023 0.06957 17 A1 -0.08408 0.08408 -0.00088 0.10078 18 A2 0.02226 -0.02226 0.00000 0.10252 19 A3 -0.00147 0.00147 -0.00383 0.10355 20 A4 0.01021 -0.01021 0.00000 0.10853 21 A5 0.00495 -0.00495 0.00000 0.11488 22 A6 0.00898 -0.00898 0.00055 0.12261 23 A7 -0.08408 0.08408 -0.01605 0.13306 24 A8 0.02226 -0.02226 0.00000 0.13590 25 A9 -0.00147 0.00147 0.00000 0.15944 26 A10 0.01021 -0.01021 0.00002 0.15954 27 A11 0.00495 -0.00495 0.00000 0.16935 28 A12 0.00898 -0.00898 0.02829 0.22060 29 A13 0.00088 -0.00088 -0.00019 0.36029 30 A14 0.00278 -0.00278 0.00000 0.36030 31 A15 -0.00369 0.00369 0.00000 0.36030 32 A16 0.00088 -0.00088 -0.00519 0.36032 33 A17 0.00278 -0.00278 0.00005 0.36058 34 A18 -0.00369 0.00369 0.00000 0.36058 35 A19 -0.01012 0.01012 0.00000 0.36058 36 A20 -0.00390 0.00390 0.00375 0.36086 37 A21 -0.00892 0.00892 0.00000 0.36369 38 A22 -0.01012 0.01012 -0.00250 0.36382 39 A23 -0.00390 0.00390 0.01188 0.44522 40 A24 -0.00892 0.00892 0.00162 0.46950 41 A25 0.08240 -0.08240 0.00000 0.49973 42 A26 -0.02116 0.02116 0.00000 0.49973 43 A27 0.00122 -0.00122 0.000001000.00000 44 A28 0.08240 -0.08240 0.000001000.00000 45 A29 -0.02116 0.02116 0.000001000.00000 46 A30 0.00122 -0.00122 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.09023 -0.09023 0.000001000.00000 49 D3 0.03964 -0.03964 0.000001000.00000 50 D4 -0.09023 0.09023 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.05059 0.05059 0.000001000.00000 53 D7 -0.03964 0.03964 0.000001000.00000 54 D8 0.05059 -0.05059 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08218 -0.08218 0.000001000.00000 57 D11 0.08160 -0.08160 0.000001000.00000 58 D12 0.05867 -0.05867 0.000001000.00000 59 D13 0.05810 -0.05810 0.000001000.00000 60 D14 -0.01319 0.01319 0.000001000.00000 61 D15 -0.01376 0.01376 0.000001000.00000 62 D16 -0.08218 0.08218 0.000001000.00000 63 D17 -0.08160 0.08160 0.000001000.00000 64 D18 -0.05867 0.05867 0.000001000.00000 65 D19 -0.05810 0.05810 0.000001000.00000 66 D20 0.01319 -0.01319 0.000001000.00000 67 D21 0.01376 -0.01376 0.000001000.00000 68 D22 -0.05719 0.05719 0.000001000.00000 69 D23 0.01355 -0.01355 0.000001000.00000 70 D24 -0.05750 0.05750 0.000001000.00000 71 D25 0.01325 -0.01325 0.000001000.00000 72 D26 0.05719 -0.05719 0.000001000.00000 73 D27 -0.01355 0.01355 0.000001000.00000 74 D28 0.05750 -0.05750 0.000001000.00000 75 D29 -0.01325 0.01325 0.000001000.00000 76 D30 -0.08107 0.08107 0.000001000.00000 77 D31 -0.08138 0.08138 0.000001000.00000 78 D32 0.08107 -0.08107 0.000001000.00000 79 D33 0.08138 -0.08138 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09017 0.09017 0.000001000.00000 82 D36 -0.03990 0.03990 0.000001000.00000 83 D37 0.09017 -0.09017 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.05028 -0.05028 0.000001000.00000 86 D40 0.03990 -0.03990 0.000001000.00000 87 D41 -0.05028 0.05028 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.990055665D-02 Lambda=-2.55905227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.031 Iteration 1 RMS(Cart)= 0.03958464 RMS(Int)= 0.00110223 Iteration 2 RMS(Cart)= 0.00147530 RMS(Int)= 0.00011748 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.91425 -0.02353 0.00000 -0.21031 -0.21043 6.70382 R2 2.60796 0.00872 0.00000 0.01165 0.01176 2.61972 R3 2.04002 -0.00127 0.00000 0.00019 0.00019 2.04021 R4 2.03580 -0.00612 0.00000 0.00031 0.00031 2.03611 R5 2.60796 0.00872 0.00000 0.01165 0.01176 2.61972 R6 2.04002 -0.00127 0.00000 0.00019 0.00019 2.04021 R7 2.03580 -0.00612 0.00000 0.00031 0.00031 2.03611 R8 2.60066 0.01188 0.00000 -0.01175 -0.01161 2.58905 R9 2.03286 -0.00222 0.00000 0.00013 0.00013 2.03299 R10 2.60066 0.01188 0.00000 -0.01175 -0.01161 2.58905 R11 2.03286 -0.00222 0.00000 0.00013 0.00013 2.03299 R12 2.03970 -0.00116 0.00000 -0.00082 -0.00082 2.03888 R13 2.03554 -0.00604 0.00000 -0.00054 -0.00054 2.03500 R14 2.03970 -0.00116 0.00000 -0.00082 -0.00082 2.03888 R15 2.03554 -0.00604 0.00000 -0.00054 -0.00054 2.03500 R16 7.03316 -0.02524 0.00000 0.17520 0.17512 7.20828 A1 0.96647 -0.01149 0.00000 0.02415 0.02440 0.99087 A2 2.39000 0.00184 0.00000 -0.00671 -0.00696 2.38303 A3 1.73065 -0.00442 0.00000 -0.00033 -0.00023 1.73042 A4 1.98768 0.01281 0.00000 -0.00187 -0.00180 1.98588 A5 2.24110 -0.01277 0.00000 -0.00321 -0.00344 2.23765 A6 1.98446 0.00318 0.00000 -0.00181 -0.00186 1.98259 A7 0.96647 -0.01149 0.00000 0.02415 0.02440 0.99087 A8 2.39000 0.00184 0.00000 -0.00671 -0.00696 2.38303 A9 1.73065 -0.00442 0.00000 -0.00033 -0.00023 1.73042 A10 1.98768 0.01281 0.00000 -0.00187 -0.00180 1.98588 A11 2.24110 -0.01277 0.00000 -0.00321 -0.00344 2.23765 A12 1.98446 0.00318 0.00000 -0.00181 -0.00186 1.98259 A13 2.14200 0.02628 0.00000 0.00067 0.00079 2.14279 A14 2.06904 -0.01328 0.00000 -0.00142 -0.00148 2.06756 A15 2.06973 -0.01321 0.00000 0.00063 0.00057 2.07030 A16 2.14200 0.02628 0.00000 0.00067 0.00079 2.14279 A17 2.06904 -0.01328 0.00000 -0.00142 -0.00148 2.06756 A18 2.06973 -0.01321 0.00000 0.00063 0.00057 2.07030 A19 1.98956 0.01264 0.00000 0.00427 0.00426 1.99382 A20 2.24193 -0.01279 0.00000 -0.00058 -0.00082 2.24111 A21 1.98608 0.00320 0.00000 0.00351 0.00350 1.98958 A22 1.98956 0.01264 0.00000 0.00427 0.00426 1.99382 A23 2.24193 -0.01279 0.00000 -0.00058 -0.00082 2.24111 A24 1.98608 0.00320 0.00000 0.00351 0.00350 1.98958 A25 0.95114 -0.01130 0.00000 -0.02555 -0.02522 0.92592 A26 2.39401 0.00125 0.00000 0.00623 0.00600 2.40002 A27 1.73041 -0.00403 0.00000 -0.00119 -0.00117 1.72924 A28 0.95114 -0.01130 0.00000 -0.02555 -0.02522 0.92592 A29 2.39401 0.00125 0.00000 0.00623 0.00600 2.40002 A30 1.73041 -0.00403 0.00000 -0.00119 -0.00117 1.72924 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.58898 -0.00711 0.00000 -0.02787 -0.02781 1.56117 D3 -0.85879 -0.00846 0.00000 -0.01309 -0.01298 -0.87178 D4 -1.58898 0.00711 0.00000 0.02787 0.02781 -1.56117 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.69381 -0.00135 0.00000 0.01478 0.01483 0.70865 D7 0.85879 0.00846 0.00000 0.01309 0.01298 0.87178 D8 -0.69381 0.00135 0.00000 -0.01478 -0.01483 -0.70865 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.18239 0.00782 0.00000 -0.02114 -0.02117 -1.20356 D11 1.88354 0.00391 0.00000 -0.02303 -0.02300 1.86053 D12 2.80219 0.01212 0.00000 -0.01344 -0.01357 2.78863 D13 -0.41506 0.00821 0.00000 -0.01534 -0.01540 -0.43046 D14 0.08313 0.00112 0.00000 0.00679 0.00675 0.08988 D15 -3.13413 -0.00279 0.00000 0.00490 0.00492 -3.12921 D16 1.18239 -0.00782 0.00000 0.02114 0.02117 1.20356 D17 -1.88354 -0.00391 0.00000 0.02303 0.02300 -1.86053 D18 -2.80219 -0.01212 0.00000 0.01344 0.01357 -2.78863 D19 0.41506 -0.00821 0.00000 0.01534 0.01540 0.43046 D20 -0.08313 -0.00112 0.00000 -0.00679 -0.00675 -0.08988 D21 3.13413 0.00279 0.00000 -0.00490 -0.00492 3.12921 D22 2.81286 0.01179 0.00000 0.02122 0.02108 2.83393 D23 0.08068 0.00102 0.00000 -0.00126 -0.00122 0.07945 D24 -0.40443 0.00788 0.00000 0.01924 0.01916 -0.38527 D25 -3.13661 -0.00290 0.00000 -0.00324 -0.00314 -3.13975 D26 -2.81286 -0.01179 0.00000 -0.02122 -0.02108 -2.83393 D27 -0.08068 -0.00102 0.00000 0.00126 0.00122 -0.07945 D28 0.40443 -0.00788 0.00000 -0.01924 -0.01916 0.38527 D29 3.13661 0.00290 0.00000 0.00324 0.00314 3.13975 D30 -1.16735 0.00675 0.00000 0.02759 0.02754 -1.13981 D31 1.89856 0.00283 0.00000 0.02561 0.02562 1.92417 D32 1.16735 -0.00675 0.00000 -0.02759 -0.02754 1.13981 D33 -1.89856 -0.00283 0.00000 -0.02561 -0.02562 -1.92417 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.60561 -0.00746 0.00000 0.02584 0.02588 1.63148 D36 -0.85145 -0.00867 0.00000 0.01071 0.01086 -0.84059 D37 -1.60561 0.00746 0.00000 -0.02584 -0.02588 -1.63148 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.68453 -0.00121 0.00000 -0.01513 -0.01501 0.66952 D40 0.85145 0.00867 0.00000 -0.01071 -0.01086 0.84059 D41 -0.68453 0.00121 0.00000 0.01513 0.01501 -0.66952 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026285 0.000450 NO RMS Force 0.009204 0.000300 NO Maximum Displacement 0.110167 0.001800 NO RMS Displacement 0.040599 0.001200 NO Predicted change in Energy=-1.196926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675924 0.627817 -0.738609 2 6 0 -0.675924 -0.627817 2.291360 3 6 0 0.684534 -0.478079 2.071004 4 6 0 -0.684534 0.478079 -0.518253 5 6 0 1.288611 0.747257 1.967430 6 6 0 -1.288611 -0.747257 -0.414679 7 1 0 0.949189 1.594789 -1.133448 8 1 0 1.408387 -0.138848 -0.930037 9 1 0 -0.949189 -1.594789 2.686199 10 1 0 -1.408387 0.138848 2.482788 11 1 0 1.277306 -1.360466 1.905510 12 1 0 -1.277306 1.360466 -0.352759 13 1 0 2.359577 0.725422 2.096445 14 1 0 0.851223 1.722188 2.101060 15 1 0 -2.359577 -0.725422 -0.543694 16 1 0 -0.851223 -1.722188 -0.548309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.547509 0.000000 3 C 3.019438 1.386299 0.000000 4 C 1.386299 3.019438 3.081044 0.000000 5 C 2.777102 2.419743 1.370067 3.185024 0.000000 6 C 2.419743 2.777102 3.185024 1.370067 3.814458 7 H 1.079633 4.394346 3.825616 2.072331 3.232486 8 H 1.077460 3.867924 3.105686 2.220469 3.032300 9 H 4.394346 1.079633 2.072331 3.825616 3.318065 10 H 3.867924 1.077460 2.220469 3.105686 2.812393 11 H 3.362483 2.121500 1.075813 3.619902 2.108663 12 H 2.121500 3.362483 3.619902 1.075813 3.513293 13 H 3.298749 3.329191 2.062724 4.020502 1.078930 14 H 3.048294 2.809077 2.206776 3.281335 1.076873 15 H 3.329191 3.298749 4.020502 2.062724 4.667312 16 H 2.809077 3.048294 3.281335 2.206776 4.123832 6 7 8 9 10 6 C 0.000000 7 H 3.318065 0.000000 8 H 2.812393 1.804920 0.000000 9 H 3.232486 5.326064 4.555775 0.000000 10 H 3.032300 4.555775 4.433813 1.804920 0.000000 11 H 3.513293 4.251642 3.090285 2.371004 3.129558 12 H 2.108663 2.371004 3.129558 4.251642 3.090285 13 H 4.667312 3.630042 3.288056 4.084008 3.832869 14 H 4.123832 3.238498 3.600199 3.819189 2.785412 15 H 1.078930 4.084008 3.832869 3.630042 3.288056 16 H 1.076873 3.819189 2.785412 3.238498 3.600199 11 12 13 14 15 11 H 0.000000 12 H 4.362257 0.000000 13 H 2.357689 4.430440 0.000000 14 H 3.118099 3.268440 1.807954 0.000000 15 H 4.430440 2.357689 5.598723 4.826464 0.000000 16 H 3.268440 3.118099 4.826464 4.667033 1.807954 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.675924 0.627817 -1.514984 2 6 0 -0.675924 -0.627817 1.514984 3 6 0 0.684534 -0.478079 1.294629 4 6 0 -0.684534 0.478079 -1.294629 5 6 0 1.288611 0.747257 1.191054 6 6 0 -1.288611 -0.747257 -1.191054 7 1 0 0.949189 1.594789 -1.909824 8 1 0 1.408387 -0.138848 -1.706412 9 1 0 -0.949189 -1.594789 1.909824 10 1 0 -1.408387 0.138848 1.706412 11 1 0 1.277306 -1.360466 1.129134 12 1 0 -1.277306 1.360466 -1.129134 13 1 0 2.359577 0.725422 1.320069 14 1 0 0.851223 1.722188 1.324684 15 1 0 -2.359577 -0.725422 -1.320069 16 1 0 -0.851223 -1.722188 -1.324684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5077198 2.7092936 1.9288853 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 262144 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 215.6201502221 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.546084182 A.U. after 10 cycles Convg = 0.2065D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676429 0.029048578 0.008374050 2 6 0.001676429 -0.029048578 -0.008374050 3 6 -0.032661433 0.025166747 0.007530349 4 6 0.032661433 -0.025166747 -0.007530349 5 6 0.022242242 -0.005515591 -0.019066158 6 6 -0.022242242 0.005515591 0.019066158 7 1 0.009351236 0.000510750 0.011491128 8 1 -0.013248153 -0.004631240 0.002587284 9 1 -0.009351236 -0.000510750 -0.011491128 10 1 0.013248153 0.004631240 -0.002587284 11 1 0.000330515 0.001203741 0.009227315 12 1 -0.000330515 -0.001203741 -0.009227315 13 1 0.000899624 0.007198908 -0.013747830 14 1 -0.008649498 -0.010571013 0.001707252 15 1 -0.000899624 -0.007198908 0.013747830 16 1 0.008649498 0.010571013 -0.001707252 ------------------------------------------------------------------- Cartesian Forces: Max 0.032661433 RMS 0.013698349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027575717 RMS 0.009199526 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 --- 0.02105 0.00509 0.01041 0.02090 -0.00025 Eigenvalues --- 0.02194 0.02318 0.02385 0.02420 0.02566 Eigenvalues --- 0.02927 0.03285 0.03440 0.03548 0.06755 Eigenvalues --- 0.06966 0.09937 0.10266 0.10499 0.10851 Eigenvalues --- 0.11480 0.12245 0.13338 0.13619 0.15941 Eigenvalues --- 0.15954 0.16952 0.21945 0.36029 0.36030 Eigenvalues --- 0.36030 0.36034 0.36058 0.36058 0.36058 Eigenvalues --- 0.36079 0.36369 0.36380 0.44448 0.46969 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.64360 0.03940 0.00171 0.00150 0.03940 R6 R7 R8 R9 R10 1 0.00171 0.00150 -0.03897 0.00004 -0.03897 R11 R12 R13 R14 R15 1 0.00004 -0.00170 -0.00134 -0.00170 -0.00134 R16 A1 A2 A3 A4 1 0.64657 0.08681 -0.02431 0.00220 -0.01031 A5 A6 A7 A8 A9 1 -0.00662 -0.00918 0.08681 -0.02431 0.00220 A10 A11 A12 A13 A14 1 -0.01031 -0.00662 -0.00918 -0.00371 -0.00129 A15 A16 A17 A18 A19 1 0.00512 -0.00371 -0.00129 0.00512 0.00986 A20 A21 A22 A23 A24 1 0.00226 0.00890 0.00986 0.00226 0.00890 A25 A26 A27 A28 A29 1 -0.07962 0.01964 -0.00109 -0.07962 0.01964 A30 D1 D2 D3 D4 1 -0.00109 0.00000 -0.09035 -0.03936 0.09035 D5 D6 D7 D8 D9 1 0.00000 0.05099 0.03936 -0.05099 0.00000 D10 D11 D12 D13 D14 1 -0.08427 -0.08223 -0.06120 -0.05916 0.01240 D15 D16 D17 D18 D19 1 0.01444 0.08427 0.08223 0.06120 0.05916 D20 D21 D22 D23 D24 1 -0.01240 -0.01444 0.05476 -0.01405 0.05653 D25 D26 D27 D28 D29 1 -0.01228 -0.05476 0.01405 -0.05653 0.01228 D30 D31 D32 D33 D34 1 0.07945 0.08122 -0.07945 -0.08122 0.00000 D35 D36 D37 D38 D39 1 0.09015 0.04050 -0.09015 0.00000 -0.04965 D40 D41 D42 1 -0.04050 0.04965 0.00000 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.64360 -0.64360 -0.00904 0.02105 2 R2 -0.03940 0.03940 0.00000 0.00509 3 R3 -0.00171 0.00171 0.00000 0.01041 4 R4 -0.00150 0.00150 0.00000 0.02090 5 R5 -0.03940 0.03940 -0.01866 -0.00025 6 R6 -0.00171 0.00171 0.00331 0.02194 7 R7 -0.00150 0.00150 0.00000 0.02318 8 R8 0.03897 -0.03897 0.00311 0.02385 9 R9 -0.00004 0.00004 0.00000 0.02420 10 R10 0.03897 -0.03897 0.00699 0.02566 11 R11 -0.00004 0.00004 0.00745 0.02927 12 R12 0.00170 -0.00170 0.00000 0.03285 13 R13 0.00134 -0.00134 0.00214 0.03440 14 R14 0.00170 -0.00170 0.00000 0.03548 15 R15 0.00134 -0.00134 0.00000 0.06755 16 R16 -0.64657 0.64657 -0.01012 0.06966 17 A1 -0.08681 0.08681 -0.00212 0.09937 18 A2 0.02431 -0.02431 0.00000 0.10266 19 A3 -0.00220 0.00220 -0.00327 0.10499 20 A4 0.01031 -0.01031 0.00000 0.10851 21 A5 0.00662 -0.00662 0.00000 0.11480 22 A6 0.00918 -0.00918 0.00233 0.12245 23 A7 -0.08681 0.08681 -0.01592 0.13338 24 A8 0.02431 -0.02431 0.00000 0.13619 25 A9 -0.00220 0.00220 0.00000 0.15941 26 A10 0.01031 -0.01031 -0.00011 0.15954 27 A11 0.00662 -0.00662 0.00000 0.16952 28 A12 0.00918 -0.00918 0.02770 0.21945 29 A13 0.00371 -0.00371 -0.00022 0.36029 30 A14 0.00129 -0.00129 0.00000 0.36030 31 A15 -0.00512 0.00512 0.00000 0.36030 32 A16 0.00371 -0.00371 -0.00525 0.36034 33 A17 0.00129 -0.00129 0.00023 0.36058 34 A18 -0.00512 0.00512 0.00000 0.36058 35 A19 -0.00986 0.00986 0.00000 0.36058 36 A20 -0.00226 0.00226 0.00346 0.36079 37 A21 -0.00890 0.00890 0.00000 0.36369 38 A22 -0.00986 0.00986 -0.00234 0.36380 39 A23 -0.00226 0.00226 0.01133 0.44448 40 A24 -0.00890 0.00890 0.00684 0.46969 41 A25 0.07962 -0.07962 0.00000 0.49973 42 A26 -0.01964 0.01964 0.00000 0.49973 43 A27 0.00109 -0.00109 0.000001000.00000 44 A28 0.07962 -0.07962 0.000001000.00000 45 A29 -0.01964 0.01964 0.000001000.00000 46 A30 0.00109 -0.00109 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.09035 -0.09035 0.000001000.00000 49 D3 0.03936 -0.03936 0.000001000.00000 50 D4 -0.09035 0.09035 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.05099 0.05099 0.000001000.00000 53 D7 -0.03936 0.03936 0.000001000.00000 54 D8 0.05099 -0.05099 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08427 -0.08427 0.000001000.00000 57 D11 0.08223 -0.08223 0.000001000.00000 58 D12 0.06120 -0.06120 0.000001000.00000 59 D13 0.05916 -0.05916 0.000001000.00000 60 D14 -0.01240 0.01240 0.000001000.00000 61 D15 -0.01444 0.01444 0.000001000.00000 62 D16 -0.08427 0.08427 0.000001000.00000 63 D17 -0.08223 0.08223 0.000001000.00000 64 D18 -0.06120 0.06120 0.000001000.00000 65 D19 -0.05916 0.05916 0.000001000.00000 66 D20 0.01240 -0.01240 0.000001000.00000 67 D21 0.01444 -0.01444 0.000001000.00000 68 D22 -0.05476 0.05476 0.000001000.00000 69 D23 0.01405 -0.01405 0.000001000.00000 70 D24 -0.05653 0.05653 0.000001000.00000 71 D25 0.01228 -0.01228 0.000001000.00000 72 D26 0.05476 -0.05476 0.000001000.00000 73 D27 -0.01405 0.01405 0.000001000.00000 74 D28 0.05653 -0.05653 0.000001000.00000 75 D29 -0.01228 0.01228 0.000001000.00000 76 D30 -0.07945 0.07945 0.000001000.00000 77 D31 -0.08122 0.08122 0.000001000.00000 78 D32 0.07945 -0.07945 0.000001000.00000 79 D33 0.08122 -0.08122 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09015 0.09015 0.000001000.00000 82 D36 -0.04050 0.04050 0.000001000.00000 83 D37 0.09015 -0.09015 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04965 -0.04965 0.000001000.00000 86 D40 0.04050 -0.04050 0.000001000.00000 87 D41 -0.04965 0.04965 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=2.440233523D-02 Lambda=-2.38257701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.106 Iteration 1 RMS(Cart)= 0.03683513 RMS(Int)= 0.00400476 Iteration 2 RMS(Cart)= 0.00595105 RMS(Int)= 0.00011763 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00011755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.70382 -0.02011 0.00000 -0.23900 -0.23914 6.46468 R2 2.61972 0.00356 0.00000 0.01054 0.01057 2.63030 R3 2.04021 -0.00138 0.00000 -0.00039 -0.00039 2.03982 R4 2.03611 -0.00617 0.00000 -0.00007 -0.00007 2.03603 R5 2.61972 0.00356 0.00000 0.01054 0.01057 2.63030 R6 2.04021 -0.00138 0.00000 -0.00039 -0.00039 2.03982 R7 2.03611 -0.00617 0.00000 -0.00007 -0.00007 2.03603 R8 2.58905 0.01689 0.00000 -0.01041 -0.01030 2.57875 R9 2.03299 -0.00222 0.00000 0.00028 0.00028 2.03328 R10 2.58905 0.01689 0.00000 -0.01041 -0.01030 2.57875 R11 2.03299 -0.00222 0.00000 0.00028 0.00028 2.03328 R12 2.03888 -0.00090 0.00000 -0.00130 -0.00130 2.03758 R13 2.03500 -0.00585 0.00000 -0.00087 -0.00087 2.03412 R14 2.03888 -0.00090 0.00000 -0.00130 -0.00130 2.03758 R15 2.03500 -0.00585 0.00000 -0.00087 -0.00087 2.03412 R16 7.20828 -0.02758 0.00000 0.13200 0.13203 7.34031 A1 0.99087 -0.01167 0.00000 0.02175 0.02184 1.01271 A2 2.38303 0.00290 0.00000 -0.00703 -0.00727 2.37577 A3 1.73042 -0.00503 0.00000 -0.00181 -0.00162 1.72880 A4 1.98588 0.01293 0.00000 0.00116 0.00132 1.98720 A5 2.23765 -0.01256 0.00000 -0.00752 -0.00773 2.22992 A6 1.98259 0.00308 0.00000 -0.00003 -0.00014 1.98246 A7 0.99087 -0.01167 0.00000 0.02175 0.02184 1.01271 A8 2.38303 0.00290 0.00000 -0.00703 -0.00727 2.37577 A9 1.73042 -0.00503 0.00000 -0.00181 -0.00162 1.72880 A10 1.98588 0.01293 0.00000 0.00116 0.00132 1.98720 A11 2.23765 -0.01256 0.00000 -0.00752 -0.00773 2.22992 A12 1.98259 0.00308 0.00000 -0.00003 -0.00014 1.98246 A13 2.14279 0.02563 0.00000 0.00237 0.00246 2.14525 A14 2.06756 -0.01307 0.00000 -0.00274 -0.00279 2.06477 A15 2.07030 -0.01277 0.00000 -0.00002 -0.00007 2.07023 A16 2.14279 0.02563 0.00000 0.00237 0.00246 2.14525 A17 2.06756 -0.01307 0.00000 -0.00274 -0.00279 2.06477 A18 2.07030 -0.01277 0.00000 -0.00002 -0.00007 2.07023 A19 1.99382 0.01220 0.00000 0.00725 0.00717 2.00098 A20 2.24111 -0.01263 0.00000 -0.00499 -0.00523 2.23589 A21 1.98958 0.00317 0.00000 0.00504 0.00506 1.99464 A22 1.99382 0.01220 0.00000 0.00725 0.00717 2.00098 A23 2.24111 -0.01263 0.00000 -0.00499 -0.00523 2.23589 A24 1.98958 0.00317 0.00000 0.00504 0.00506 1.99464 A25 0.92592 -0.01087 0.00000 -0.02572 -0.02537 0.90055 A26 2.40002 0.00040 0.00000 0.00518 0.00502 2.40503 A27 1.72924 -0.00341 0.00000 -0.00316 -0.00321 1.72603 A28 0.92592 -0.01087 0.00000 -0.02572 -0.02537 0.90055 A29 2.40002 0.00040 0.00000 0.00518 0.00502 2.40503 A30 1.72924 -0.00341 0.00000 -0.00316 -0.00321 1.72603 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.56117 -0.00645 0.00000 -0.02918 -0.02909 1.53208 D3 -0.87178 -0.00801 0.00000 -0.01544 -0.01539 -0.88717 D4 -1.56117 0.00645 0.00000 0.02918 0.02909 -1.53208 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.70865 -0.00156 0.00000 0.01374 0.01370 0.72235 D7 0.87178 0.00801 0.00000 0.01544 0.01539 0.88717 D8 -0.70865 0.00156 0.00000 -0.01374 -0.01370 -0.72235 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.20356 0.00950 0.00000 -0.01319 -0.01317 -1.21673 D11 1.86053 0.00565 0.00000 -0.01917 -0.01910 1.84143 D12 2.78863 0.01243 0.00000 -0.00448 -0.00456 2.78407 D13 -0.43046 0.00858 0.00000 -0.01046 -0.01049 -0.44095 D14 0.08988 0.00129 0.00000 0.01264 0.01254 0.10242 D15 -3.12921 -0.00257 0.00000 0.00666 0.00661 -3.12260 D16 1.20356 -0.00950 0.00000 0.01319 0.01317 1.21673 D17 -1.86053 -0.00565 0.00000 0.01917 0.01910 -1.84143 D18 -2.78863 -0.01243 0.00000 0.00448 0.00456 -2.78407 D19 0.43046 -0.00858 0.00000 0.01046 0.01049 0.44095 D20 -0.08988 -0.00129 0.00000 -0.01264 -0.01254 -0.10242 D21 3.12921 0.00257 0.00000 -0.00666 -0.00661 3.12260 D22 2.83393 0.01107 0.00000 0.02923 0.02909 2.86303 D23 0.07945 0.00088 0.00000 0.00461 0.00472 0.08417 D24 -0.38527 0.00720 0.00000 0.02313 0.02303 -0.36224 D25 -3.13975 -0.00299 0.00000 -0.00149 -0.00135 -3.14110 D26 -2.83393 -0.01107 0.00000 -0.02923 -0.02909 -2.86303 D27 -0.07945 -0.00088 0.00000 -0.00461 -0.00472 -0.08417 D28 0.38527 -0.00720 0.00000 -0.02313 -0.02303 0.36224 D29 3.13975 0.00299 0.00000 0.00149 0.00135 3.14110 D30 -1.13981 0.00499 0.00000 0.03328 0.03322 -1.10660 D31 1.92417 0.00112 0.00000 0.02717 0.02715 1.95132 D32 1.13981 -0.00499 0.00000 -0.03328 -0.03322 1.10660 D33 -1.92417 -0.00112 0.00000 -0.02717 -0.02715 -1.95132 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.63148 -0.00793 0.00000 0.02128 0.02131 1.65280 D36 -0.84059 -0.00889 0.00000 0.00788 0.00809 -0.83250 D37 -1.63148 0.00793 0.00000 -0.02128 -0.02131 -1.65280 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.66952 -0.00096 0.00000 -0.01340 -0.01322 0.65630 D40 0.84059 0.00889 0.00000 -0.00788 -0.00809 0.83250 D41 -0.66952 0.00096 0.00000 0.01340 0.01322 -0.65630 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027576 0.000450 NO RMS Force 0.009200 0.000300 NO Maximum Displacement 0.138840 0.001800 NO RMS Displacement 0.041608 0.001200 NO Predicted change in Energy=-1.516667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661825 0.606224 -0.679722 2 6 0 -0.661825 -0.606224 2.232474 3 6 0 0.710222 -0.456016 2.052765 4 6 0 -0.710222 0.456016 -0.500014 5 6 0 1.319491 0.762874 1.980102 6 6 0 -1.319491 -0.762874 -0.427351 7 1 0 0.948900 1.574810 -1.059977 8 1 0 1.390868 -0.164338 -0.868314 9 1 0 -0.948900 -1.574810 2.612728 10 1 0 -1.390868 0.164338 2.421066 11 1 0 1.303044 -1.338989 1.889622 12 1 0 -1.303044 1.338989 -0.336870 13 1 0 2.389509 0.739247 2.110887 14 1 0 0.878256 1.735238 2.116040 15 1 0 -2.389509 -0.739247 -0.558136 16 1 0 -0.878256 -1.735238 -0.563288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.420960 0.000000 3 C 2.932096 1.391895 0.000000 4 C 1.391895 2.932096 3.060416 0.000000 5 C 2.744400 2.421515 1.364618 3.219452 0.000000 6 C 2.421515 2.744400 3.219452 1.364618 3.884323 7 H 1.079427 4.265158 3.724297 2.077965 3.168384 8 H 1.077422 3.744823 3.013480 2.221500 2.996380 9 H 4.265158 1.079427 2.077965 3.724297 3.318219 10 H 3.744823 1.077422 2.221500 3.013480 2.810470 11 H 3.285810 2.124901 1.075963 3.603560 2.103874 12 H 2.124901 3.285810 3.603560 1.075963 3.546542 13 H 3.284827 3.337023 2.062047 4.062678 1.078240 14 H 3.022879 2.804970 2.198598 3.317138 1.076411 15 H 3.337023 3.284827 4.062678 2.062047 4.738745 16 H 2.804970 3.022879 3.317138 2.198598 4.188017 6 7 8 9 10 6 C 0.000000 7 H 3.318219 0.000000 8 H 2.810470 1.804635 0.000000 9 H 3.168384 5.197163 4.425110 0.000000 10 H 2.996380 4.425110 4.320429 1.804635 0.000000 11 H 3.546542 4.161222 2.998954 2.376919 3.130430 12 H 2.103874 2.376919 3.130430 4.161222 2.998954 13 H 4.738745 3.581606 3.269463 4.092881 3.836403 14 H 4.188017 3.180850 3.574567 3.813347 2.776633 15 H 1.078240 4.092881 3.836403 3.581606 3.269463 16 H 1.076411 3.813347 2.776633 3.180850 3.574567 11 12 13 14 15 11 H 0.000000 12 H 4.349774 0.000000 13 H 2.355511 4.470588 0.000000 14 H 3.111685 3.306335 1.809948 0.000000 15 H 4.470588 2.355511 5.669978 4.894137 0.000000 16 H 3.306335 3.111685 4.894137 4.723170 1.809948 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.661825 0.606224 -1.456098 2 6 0 -0.661825 -0.606224 1.456098 3 6 0 0.710222 -0.456016 1.276390 4 6 0 -0.710222 0.456016 -1.276390 5 6 0 1.319491 0.762874 1.203726 6 6 0 -1.319491 -0.762874 -1.203726 7 1 0 0.948900 1.574810 -1.836353 8 1 0 1.390868 -0.164338 -1.644690 9 1 0 -0.948900 -1.574810 1.836353 10 1 0 -1.390868 0.164338 1.644690 11 1 0 1.303044 -1.338989 1.113246 12 1 0 -1.303044 1.338989 -1.113246 13 1 0 2.389509 0.739247 1.334511 14 1 0 0.878256 1.735238 1.339664 15 1 0 -2.389509 -0.739247 -1.334511 16 1 0 -0.878256 -1.735238 -1.339664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5962572 2.7283511 1.9536553 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 262144 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 216.4632184324 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.547497741 A.U. after 10 cycles Convg = 0.2265D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004236874 0.029452918 0.005876930 2 6 0.004236874 -0.029452918 -0.005876930 3 6 -0.038933784 0.018000896 0.008753246 4 6 0.038933784 -0.018000896 -0.008753246 5 6 0.020509118 -0.002564091 -0.020961266 6 6 -0.020509118 0.002564091 0.020961266 7 1 0.008475988 0.000220216 0.010815935 8 1 -0.012919942 -0.004338724 0.002195644 9 1 -0.008475988 -0.000220216 -0.010815935 10 1 0.012919942 0.004338724 -0.002195644 11 1 -0.000022897 0.000992245 0.009027995 12 1 0.000022897 -0.000992245 -0.009027995 13 1 0.001198038 0.007322641 -0.013154561 14 1 -0.008129915 -0.009959247 0.001630823 15 1 -0.001198038 -0.007322641 0.013154561 16 1 0.008129915 0.009959247 -0.001630823 ------------------------------------------------------------------- Cartesian Forces: Max 0.038933784 RMS 0.013785566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029469187 RMS 0.009082974 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 --- 0.02171 0.00512 0.01035 0.02019 0.02137 Eigenvalues --- 0.00201 0.02384 0.02405 0.02421 0.02647 Eigenvalues --- 0.02877 0.03180 0.03480 0.03635 0.06751 Eigenvalues --- 0.06978 0.09780 0.10289 0.10658 0.10857 Eigenvalues --- 0.11478 0.12222 0.13401 0.13686 0.15933 Eigenvalues --- 0.15948 0.16999 0.21865 0.36029 0.36030 Eigenvalues --- 0.36030 0.36034 0.36058 0.36058 0.36058 Eigenvalues --- 0.36079 0.36369 0.36380 0.44302 0.47008 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.64063 0.03917 0.00174 0.00157 0.03917 R6 R7 R8 R9 R10 1 0.00174 0.00157 -0.03843 0.00005 -0.03843 R11 R12 R13 R14 R15 1 0.00005 -0.00167 -0.00126 -0.00167 -0.00126 R16 A1 A2 A3 A4 1 0.64890 0.08938 -0.02659 0.00346 -0.01030 A5 A6 A7 A8 A9 1 -0.00803 -0.00960 0.08938 -0.02659 0.00346 A10 A11 A12 A13 A14 1 -0.01030 -0.00803 -0.00960 -0.00637 0.00024 A15 A16 A17 A18 A19 1 0.00636 -0.00637 0.00024 0.00636 0.00918 A20 A21 A22 A23 A24 1 0.00085 0.00899 0.00918 0.00085 0.00899 A25 A26 A27 A28 A29 1 -0.07660 0.01850 -0.00133 -0.07660 0.01850 A30 D1 D2 D3 D4 1 -0.00133 0.00000 -0.09037 -0.03920 0.09037 D5 D6 D7 D8 D9 1 0.00000 0.05117 0.03920 -0.05117 0.00000 D10 D11 D12 D13 D14 1 -0.08676 -0.08310 -0.06403 -0.06037 0.01112 D15 D16 D17 D18 D19 1 0.01478 0.08676 0.08310 0.06403 0.06037 D20 D21 D22 D23 D24 1 -0.01112 -0.01478 0.05200 -0.01453 0.05539 D25 D26 D27 D28 D29 1 -0.01114 -0.05200 0.01453 -0.05539 0.01114 D30 D31 D32 D33 D34 1 0.07771 0.08111 -0.07771 -0.08111 0.00000 D35 D36 D37 D38 D39 1 0.09024 0.04146 -0.09024 0.00000 -0.04879 D40 D41 D42 1 -0.04146 0.04879 0.00000 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.64063 -0.64063 -0.01642 0.02171 2 R2 -0.03917 0.03917 0.00000 0.00512 3 R3 -0.00174 0.00174 0.00000 0.01035 4 R4 -0.00157 0.00157 0.00000 0.02019 5 R5 -0.03917 0.03917 0.00391 0.02137 6 R6 -0.00174 0.00174 -0.01744 0.00201 7 R7 -0.00157 0.00157 0.00321 0.02384 8 R8 0.03843 -0.03843 0.00000 0.02405 9 R9 -0.00005 0.00005 0.00000 0.02421 10 R10 0.03843 -0.03843 0.00644 0.02647 11 R11 -0.00005 0.00005 0.00685 0.02877 12 R12 0.00167 -0.00167 0.00000 0.03180 13 R13 0.00126 -0.00126 0.00291 0.03480 14 R14 0.00167 -0.00167 0.00000 0.03635 15 R15 0.00126 -0.00126 0.00000 0.06751 16 R16 -0.64890 0.64890 -0.00939 0.06978 17 A1 -0.08938 0.08938 -0.00223 0.09780 18 A2 0.02659 -0.02659 0.00000 0.10289 19 A3 -0.00346 0.00346 -0.00290 0.10658 20 A4 0.01030 -0.01030 0.00000 0.10857 21 A5 0.00803 -0.00803 0.00000 0.11478 22 A6 0.00960 -0.00960 0.00375 0.12222 23 A7 -0.08938 0.08938 -0.01521 0.13401 24 A8 0.02659 -0.02659 0.00000 0.13686 25 A9 -0.00346 0.00346 0.00000 0.15933 26 A10 0.01030 -0.01030 -0.00025 0.15948 27 A11 0.00803 -0.00803 0.00000 0.16999 28 A12 0.00960 -0.00960 0.02633 0.21865 29 A13 0.00637 -0.00637 -0.00001 0.36029 30 A14 -0.00024 0.00024 0.00000 0.36030 31 A15 -0.00636 0.00636 0.00000 0.36030 32 A16 0.00637 -0.00637 -0.00500 0.36034 33 A17 -0.00024 0.00024 0.00041 0.36058 34 A18 -0.00636 0.00636 0.00000 0.36058 35 A19 -0.00918 0.00918 0.00000 0.36058 36 A20 -0.00085 0.00085 0.00333 0.36079 37 A21 -0.00899 0.00899 0.00000 0.36369 38 A22 -0.00918 0.00918 -0.00228 0.36380 39 A23 -0.00085 0.00085 0.01028 0.44302 40 A24 -0.00899 0.00899 0.01157 0.47008 41 A25 0.07660 -0.07660 0.00000 0.49973 42 A26 -0.01850 0.01850 0.00000 0.49973 43 A27 0.00133 -0.00133 0.000001000.00000 44 A28 0.07660 -0.07660 0.000001000.00000 45 A29 -0.01850 0.01850 0.000001000.00000 46 A30 0.00133 -0.00133 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.09037 -0.09037 0.000001000.00000 49 D3 0.03920 -0.03920 0.000001000.00000 50 D4 -0.09037 0.09037 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.05117 0.05117 0.000001000.00000 53 D7 -0.03920 0.03920 0.000001000.00000 54 D8 0.05117 -0.05117 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08676 -0.08676 0.000001000.00000 57 D11 0.08310 -0.08310 0.000001000.00000 58 D12 0.06403 -0.06403 0.000001000.00000 59 D13 0.06037 -0.06037 0.000001000.00000 60 D14 -0.01112 0.01112 0.000001000.00000 61 D15 -0.01478 0.01478 0.000001000.00000 62 D16 -0.08676 0.08676 0.000001000.00000 63 D17 -0.08310 0.08310 0.000001000.00000 64 D18 -0.06403 0.06403 0.000001000.00000 65 D19 -0.06037 0.06037 0.000001000.00000 66 D20 0.01112 -0.01112 0.000001000.00000 67 D21 0.01478 -0.01478 0.000001000.00000 68 D22 -0.05200 0.05200 0.000001000.00000 69 D23 0.01453 -0.01453 0.000001000.00000 70 D24 -0.05539 0.05539 0.000001000.00000 71 D25 0.01114 -0.01114 0.000001000.00000 72 D26 0.05200 -0.05200 0.000001000.00000 73 D27 -0.01453 0.01453 0.000001000.00000 74 D28 0.05539 -0.05539 0.000001000.00000 75 D29 -0.01114 0.01114 0.000001000.00000 76 D30 -0.07771 0.07771 0.000001000.00000 77 D31 -0.08111 0.08111 0.000001000.00000 78 D32 0.07771 -0.07771 0.000001000.00000 79 D33 0.08111 -0.08111 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09024 0.09024 0.000001000.00000 82 D36 -0.04146 0.04146 0.000001000.00000 83 D37 0.09024 -0.09024 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04879 -0.04879 0.000001000.00000 86 D40 0.04146 -0.04146 0.000001000.00000 87 D41 -0.04879 0.04879 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.053337216D-02 Lambda=-2.15711872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.148 Iteration 1 RMS(Cart)= 0.03576766 RMS(Int)= 0.00498135 Iteration 2 RMS(Cart)= 0.00746639 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00011861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.46468 -0.01539 0.00000 -0.24861 -0.24873 6.21595 R2 2.63030 -0.00150 0.00000 0.00910 0.00908 2.63938 R3 2.03982 -0.00136 0.00000 -0.00066 -0.00066 2.03916 R4 2.03603 -0.00602 0.00000 -0.00028 -0.00028 2.03575 R5 2.63030 -0.00150 0.00000 0.00910 0.00908 2.63938 R6 2.03982 -0.00136 0.00000 -0.00066 -0.00066 2.03916 R7 2.03603 -0.00602 0.00000 -0.00028 -0.00028 2.03575 R8 2.57875 0.02122 0.00000 -0.00876 -0.00867 2.57008 R9 2.03328 -0.00220 0.00000 0.00033 0.00033 2.03361 R10 2.57875 0.02122 0.00000 -0.00876 -0.00867 2.57008 R11 2.03328 -0.00220 0.00000 0.00033 0.00033 2.03361 R12 2.03758 -0.00057 0.00000 -0.00146 -0.00146 2.03612 R13 2.03412 -0.00546 0.00000 -0.00099 -0.00099 2.03313 R14 2.03758 -0.00057 0.00000 -0.00146 -0.00146 2.03612 R15 2.03412 -0.00546 0.00000 -0.00099 -0.00099 2.03313 R16 7.34031 -0.02947 0.00000 0.11088 0.11094 7.45125 A1 1.01271 -0.01156 0.00000 0.02077 0.02079 1.03350 A2 2.37577 0.00411 0.00000 -0.00684 -0.00707 2.36870 A3 1.72880 -0.00560 0.00000 -0.00256 -0.00232 1.72647 A4 1.98720 0.01269 0.00000 0.00293 0.00313 1.99033 A5 2.22992 -0.01199 0.00000 -0.00990 -0.01009 2.21983 A6 1.98246 0.00282 0.00000 0.00057 0.00045 1.98290 A7 1.01271 -0.01156 0.00000 0.02077 0.02079 1.03350 A8 2.37577 0.00411 0.00000 -0.00684 -0.00707 2.36870 A9 1.72880 -0.00560 0.00000 -0.00256 -0.00232 1.72647 A10 1.98720 0.01269 0.00000 0.00293 0.00313 1.99033 A11 2.22992 -0.01199 0.00000 -0.00990 -0.01009 2.21983 A12 1.98246 0.00282 0.00000 0.00057 0.00045 1.98290 A13 2.14525 0.02383 0.00000 0.00269 0.00275 2.14800 A14 2.06477 -0.01219 0.00000 -0.00304 -0.00308 2.06169 A15 2.07023 -0.01186 0.00000 -0.00021 -0.00025 2.06998 A16 2.14525 0.02383 0.00000 0.00269 0.00275 2.14800 A17 2.06477 -0.01219 0.00000 -0.00304 -0.00308 2.06169 A18 2.07023 -0.01186 0.00000 -0.00021 -0.00025 2.06998 A19 2.00098 0.01139 0.00000 0.00817 0.00807 2.00906 A20 2.23589 -0.01208 0.00000 -0.00726 -0.00747 2.22841 A21 1.99464 0.00302 0.00000 0.00585 0.00588 2.00051 A22 2.00098 0.01139 0.00000 0.00817 0.00807 2.00906 A23 2.23589 -0.01208 0.00000 -0.00726 -0.00747 2.22841 A24 1.99464 0.00302 0.00000 0.00585 0.00588 2.00051 A25 0.90055 -0.01009 0.00000 -0.02461 -0.02429 0.87626 A26 2.40503 -0.00028 0.00000 0.00458 0.00446 2.40950 A27 1.72603 -0.00282 0.00000 -0.00437 -0.00445 1.72157 A28 0.90055 -0.01009 0.00000 -0.02461 -0.02429 0.87626 A29 2.40503 -0.00028 0.00000 0.00458 0.00446 2.40950 A30 1.72603 -0.00282 0.00000 -0.00437 -0.00445 1.72157 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.53208 -0.00559 0.00000 -0.02967 -0.02957 1.50251 D3 -0.88717 -0.00731 0.00000 -0.01662 -0.01659 -0.90376 D4 -1.53208 0.00559 0.00000 0.02967 0.02957 -1.50251 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.72235 -0.00172 0.00000 0.01305 0.01298 0.73533 D7 0.88717 0.00731 0.00000 0.01662 0.01659 0.90376 D8 -0.72235 0.00172 0.00000 -0.01305 -0.01298 -0.73533 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.21673 0.01106 0.00000 -0.00858 -0.00853 -1.22526 D11 1.84143 0.00728 0.00000 -0.01653 -0.01646 1.82498 D12 2.78407 0.01236 0.00000 -0.00016 -0.00022 2.78385 D13 -0.44095 0.00859 0.00000 -0.00812 -0.00814 -0.44909 D14 0.10242 0.00156 0.00000 0.01583 0.01571 0.11813 D15 -3.12260 -0.00221 0.00000 0.00788 0.00778 -3.11482 D16 1.21673 -0.01106 0.00000 0.00858 0.00853 1.22526 D17 -1.84143 -0.00728 0.00000 0.01653 0.01646 -1.82498 D18 -2.78407 -0.01236 0.00000 0.00016 0.00022 -2.78385 D19 0.44095 -0.00859 0.00000 0.00812 0.00814 0.44909 D20 -0.10242 -0.00156 0.00000 -0.01583 -0.01571 -0.11813 D21 3.12260 0.00221 0.00000 -0.00788 -0.00778 3.11482 D22 2.86303 0.01012 0.00000 0.03268 0.03257 2.89560 D23 0.08417 0.00087 0.00000 0.00815 0.00828 0.09245 D24 -0.36224 0.00632 0.00000 0.02458 0.02448 -0.33776 D25 -3.14110 -0.00292 0.00000 0.00004 0.00019 -3.14090 D26 -2.86303 -0.01012 0.00000 -0.03268 -0.03257 -2.89560 D27 -0.08417 -0.00087 0.00000 -0.00815 -0.00828 -0.09245 D28 0.36224 -0.00632 0.00000 -0.02458 -0.02448 0.33776 D29 3.14110 0.00292 0.00000 -0.00004 -0.00019 3.14090 D30 -1.10660 0.00336 0.00000 0.03578 0.03574 -1.07085 D31 1.95132 -0.00044 0.00000 0.02768 0.02766 1.97898 D32 1.10660 -0.00336 0.00000 -0.03578 -0.03574 1.07085 D33 -1.95132 0.00044 0.00000 -0.02768 -0.02766 -1.97898 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.65280 -0.00817 0.00000 0.01874 0.01878 1.67158 D36 -0.83250 -0.00883 0.00000 0.00662 0.00685 -0.82564 D37 -1.65280 0.00817 0.00000 -0.01874 -0.01878 -1.67158 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.65630 -0.00067 0.00000 -0.01212 -0.01193 0.64437 D40 0.83250 0.00883 0.00000 -0.00662 -0.00685 0.82564 D41 -0.65630 0.00067 0.00000 0.01212 0.01193 -0.64437 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029469 0.000450 NO RMS Force 0.009083 0.000300 NO Maximum Displacement 0.149515 0.001800 NO RMS Displacement 0.042106 0.001200 NO Predicted change in Energy=-8.067668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648245 0.585238 -0.617257 2 6 0 -0.648245 -0.585238 2.170009 3 6 0 0.733505 -0.435127 2.032142 4 6 0 -0.733505 0.435127 -0.479391 5 6 0 1.347469 0.777608 1.987377 6 6 0 -1.347469 -0.777608 -0.434626 7 1 0 0.950906 1.555085 -0.980857 8 1 0 1.372117 -0.190558 -0.803454 9 1 0 -0.950906 -1.555085 2.533608 10 1 0 -1.372117 0.190558 2.356206 11 1 0 1.326363 -1.318897 1.872312 12 1 0 -1.326363 1.318897 -0.319560 13 1 0 2.416785 0.753829 2.117499 14 1 0 0.900546 1.746459 2.125635 15 1 0 -2.416785 -0.753829 -0.564747 16 1 0 -0.900546 -1.746459 -0.572884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.289339 0.000000 3 C 2.840375 1.396701 0.000000 4 C 1.396701 2.840375 3.035994 0.000000 5 C 2.703709 2.423546 1.360030 3.245410 0.000000 6 C 2.423546 2.703709 3.245410 1.360030 3.943030 7 H 1.079079 4.131129 3.617509 2.083991 3.093889 8 H 1.077274 3.616507 2.916890 2.220393 2.954098 9 H 4.131129 1.079079 2.083991 3.617509 3.319993 10 H 3.616507 1.077274 2.220393 2.916890 2.806566 11 H 3.206794 2.127430 1.076139 3.584712 2.099766 12 H 2.127430 3.206794 3.584712 1.076139 3.572720 13 H 3.261142 3.345185 2.062603 4.095086 1.077466 14 H 2.989239 2.799560 2.189969 3.343034 1.075885 15 H 3.345185 3.261142 4.095086 2.062603 4.798775 16 H 2.799560 2.989239 3.343034 2.189969 4.240215 6 7 8 9 10 6 C 0.000000 7 H 3.319993 0.000000 8 H 2.806566 1.804484 0.000000 9 H 3.093889 5.063745 4.288865 0.000000 10 H 2.954098 4.288865 4.202324 1.804484 0.000000 11 H 3.572720 4.067101 2.904301 2.383077 3.129602 12 H 2.099766 2.383077 3.129602 4.067101 2.904301 13 H 4.798775 3.520031 3.242709 4.104336 3.837973 14 H 4.240215 3.112789 3.543160 3.807166 2.763872 15 H 1.077466 4.104336 3.837973 3.520031 3.242709 16 H 1.075885 3.807166 2.763872 3.112789 3.543160 11 12 13 14 15 11 H 0.000000 12 H 4.335806 0.000000 13 H 2.354852 4.502190 0.000000 14 H 3.105141 3.334804 1.812281 0.000000 15 H 4.502190 2.354852 5.729822 4.949170 0.000000 16 H 3.334804 3.105141 4.949170 4.767223 1.812281 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.648245 0.585238 -1.393633 2 6 0 -0.648245 -0.585238 1.393633 3 6 0 0.733505 -0.435127 1.255766 4 6 0 -0.733505 0.435127 -1.255766 5 6 0 1.347469 0.777608 1.211002 6 6 0 -1.347469 -0.777608 -1.211002 7 1 0 0.950906 1.555085 -1.757233 8 1 0 1.372117 -0.190558 -1.579830 9 1 0 -0.950906 -1.555085 1.757233 10 1 0 -1.372117 0.190558 1.579830 11 1 0 1.326363 -1.318897 1.095936 12 1 0 -1.326363 1.318897 -1.095936 13 1 0 2.416785 0.753829 1.341123 14 1 0 0.900546 1.746459 1.349260 15 1 0 -2.416785 -0.753829 -1.341123 16 1 0 -0.900546 -1.746459 -1.349260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7333334 2.7438319 1.9847221 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 262144 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 217.5668630743 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.548136867 A.U. after 10 cycles Convg = 0.3087D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005993521 0.030070797 0.002160197 2 6 0.005993521 -0.030070797 -0.002160197 3 6 -0.044187686 0.010715792 0.009651510 4 6 0.044187686 -0.010715792 -0.009651510 5 6 0.018223458 -0.000039887 -0.022552560 6 6 -0.018223458 0.000039887 0.022552560 7 1 0.007495494 -0.000092368 0.009717352 8 1 -0.012356202 -0.003941425 0.001766213 9 1 -0.007495494 0.000092368 -0.009717352 10 1 0.012356202 0.003941425 -0.001766213 11 1 -0.000310380 0.000842475 0.008711162 12 1 0.000310380 -0.000842475 -0.008711162 13 1 0.001448374 0.007341901 -0.012376045 14 1 -0.007462001 -0.009210805 0.001573379 15 1 -0.001448374 -0.007341901 0.012376045 16 1 0.007462001 0.009210805 -0.001573379 ------------------------------------------------------------------- Cartesian Forces: Max 0.044187686 RMS 0.013989414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031007435 RMS 0.008947848 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 --- 0.00119 0.00516 0.01028 0.01956 0.02056 Eigenvalues --- 0.02272 0.02421 0.02442 0.02494 0.02802 Eigenvalues --- 0.02827 0.03078 0.03541 0.03717 0.06744 Eigenvalues --- 0.07018 0.09699 0.10313 0.10808 0.10868 Eigenvalues --- 0.11477 0.12189 0.13488 0.13775 0.15922 Eigenvalues --- 0.15940 0.17062 0.21817 0.36030 0.36030 Eigenvalues --- 0.36030 0.36034 0.36058 0.36058 0.36058 Eigenvalues --- 0.36080 0.36369 0.36380 0.44103 0.47359 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.30111 0.01547 0.00648 -0.00297 0.01547 R6 R7 R8 R9 R10 1 0.00648 -0.00297 0.01112 -0.00529 0.01112 R11 R12 R13 R14 R15 1 -0.00529 0.00642 -0.00296 0.00642 -0.00296 R16 A1 A2 A3 A4 1 0.85076 0.06257 -0.02308 -0.00143 0.01460 A5 A6 A7 A8 A9 1 0.00191 -0.02451 0.06257 -0.02308 -0.00143 A10 A11 A12 A13 A14 1 0.01460 0.00191 -0.02451 0.02471 -0.00919 A15 A16 A17 A18 A19 1 -0.01001 0.02471 -0.00919 -0.01001 0.00916 A20 A21 A22 A23 A24 1 0.01207 -0.01062 0.00916 0.01207 -0.01062 A25 A26 A27 A28 A29 1 -0.02248 -0.00798 0.01096 -0.02248 -0.00798 A30 D1 D2 D3 D4 1 0.01096 0.00000 -0.09620 -0.01367 0.09620 D5 D6 D7 D8 D9 1 0.00000 0.08252 0.01367 -0.08252 0.00000 D10 D11 D12 D13 D14 1 -0.14202 -0.07113 -0.11419 -0.04330 -0.08828 D15 D16 D17 D18 D19 1 -0.01739 0.14202 0.07113 0.11419 0.04330 D20 D21 D22 D23 D24 1 0.08828 0.01739 -0.06188 -0.09834 0.00938 D25 D26 D27 D28 D29 1 -0.02708 0.06188 0.09834 -0.00938 0.02708 D30 D31 D32 D33 D34 1 -0.07578 -0.00452 0.07578 0.00452 0.00000 D35 D36 D37 D38 D39 1 0.00323 0.01886 -0.00323 0.00000 0.01563 D40 D41 D42 1 -0.01886 -0.01563 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.63542 0.30111 -0.03779 0.00119 2 R2 -0.03882 0.01547 0.00000 0.00516 3 R3 -0.00180 0.00648 0.00000 0.01028 4 R4 -0.00166 -0.00297 0.00000 0.01956 5 R5 -0.03882 0.01547 0.00914 0.02056 6 R6 -0.00180 0.00648 -0.00004 0.02272 7 R7 -0.00166 -0.00297 0.00000 0.02421 8 R8 0.03778 0.01112 0.01061 0.02442 9 R9 -0.00006 -0.00529 0.00000 0.02494 10 R10 0.03778 0.01112 0.01309 0.02802 11 R11 -0.00006 -0.00529 0.00693 0.02827 12 R12 0.00162 0.00642 0.00000 0.03078 13 R13 0.00117 -0.00296 0.00765 0.03541 14 R14 0.00162 0.00642 0.00000 0.03717 15 R15 0.00117 -0.00296 0.00000 0.06744 16 R16 -0.65281 0.85076 -0.01540 0.07018 17 A1 -0.09210 0.06257 -0.00256 0.09699 18 A2 0.02913 -0.02308 0.00000 0.10313 19 A3 -0.00511 -0.00143 -0.00554 0.10808 20 A4 0.01044 0.01460 0.00000 0.10868 21 A5 0.00917 0.00191 0.00000 0.11477 22 A6 0.01019 -0.02451 -0.00967 0.12189 23 A7 -0.09210 0.06257 -0.02902 0.13488 24 A8 0.02913 -0.02308 0.00000 0.13775 25 A9 -0.00511 -0.00143 0.00000 0.15922 26 A10 0.01044 0.01460 -0.00065 0.15940 27 A11 0.00917 0.00191 0.00000 0.17062 28 A12 0.01019 -0.02451 0.04879 0.21817 29 A13 0.00879 0.02471 0.00041 0.36030 30 A14 -0.00173 -0.00919 0.00000 0.36030 31 A15 -0.00746 -0.01001 0.00000 0.36030 32 A16 0.00879 0.02471 -0.00924 0.36034 33 A17 -0.00173 -0.00919 -0.00107 0.36058 34 A18 -0.00746 -0.01001 0.00000 0.36058 35 A19 -0.00824 0.00916 0.00000 0.36058 36 A20 0.00021 0.01207 0.00642 0.36080 37 A21 -0.00907 -0.01062 0.00000 0.36369 38 A22 -0.00824 0.00916 -0.00440 0.36380 39 A23 0.00021 0.01207 0.01776 0.44103 40 A24 -0.00907 -0.01062 0.03300 0.47359 41 A25 0.07349 -0.02248 0.00000 0.49973 42 A26 -0.01767 -0.00798 0.00000 0.49973 43 A27 0.00172 0.01096 0.000001000.00000 44 A28 0.07349 -0.02248 0.000001000.00000 45 A29 -0.01767 -0.00798 0.000001000.00000 46 A30 0.00172 0.01096 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.09031 -0.09620 0.000001000.00000 49 D3 0.03900 -0.01367 0.000001000.00000 50 D4 -0.09031 0.09620 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.05131 0.08252 0.000001000.00000 53 D7 -0.03900 0.01367 0.000001000.00000 54 D8 0.05131 -0.08252 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08984 -0.14202 0.000001000.00000 57 D11 0.08433 -0.07113 0.000001000.00000 58 D12 0.06739 -0.11419 0.000001000.00000 59 D13 0.06189 -0.04330 0.000001000.00000 60 D14 -0.00936 -0.08828 0.000001000.00000 61 D15 -0.01487 -0.01739 0.000001000.00000 62 D16 -0.08984 0.14202 0.000001000.00000 63 D17 -0.08433 0.07113 0.000001000.00000 64 D18 -0.06739 0.11419 0.000001000.00000 65 D19 -0.06189 0.04330 0.000001000.00000 66 D20 0.00936 0.08828 0.000001000.00000 67 D21 0.01487 0.01739 0.000001000.00000 68 D22 -0.04881 -0.06188 0.000001000.00000 69 D23 0.01521 -0.09834 0.000001000.00000 70 D24 -0.05405 0.00938 0.000001000.00000 71 D25 0.00997 -0.02708 0.000001000.00000 72 D26 0.04881 0.06188 0.000001000.00000 73 D27 -0.01521 0.09834 0.000001000.00000 74 D28 0.05405 -0.00938 0.000001000.00000 75 D29 -0.00997 0.02708 0.000001000.00000 76 D30 -0.07582 -0.07578 0.000001000.00000 77 D31 -0.08106 -0.00452 0.000001000.00000 78 D32 0.07582 0.07578 0.000001000.00000 79 D33 0.08106 0.00452 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09056 0.00323 0.000001000.00000 82 D36 -0.04270 0.01886 0.000001000.00000 83 D37 0.09056 -0.00323 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04786 0.01563 0.000001000.00000 86 D40 0.04270 -0.01886 0.000001000.00000 87 D41 -0.04786 -0.01563 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.839456606D-02 Lambda=-2.96507935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03388152 RMS(Int)= 0.00240617 Iteration 2 RMS(Cart)= 0.00376649 RMS(Int)= 0.00012696 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00012695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.21595 -0.00890 0.00000 0.10597 0.10593 6.32188 R2 2.63938 -0.00636 0.00000 0.00058 0.00057 2.63995 R3 2.03916 -0.00125 0.00000 0.00053 0.00053 2.03969 R4 2.03575 -0.00577 0.00000 -0.00448 -0.00448 2.03127 R5 2.63938 -0.00636 0.00000 0.00058 0.00057 2.63995 R6 2.03916 -0.00125 0.00000 0.00053 0.00053 2.03969 R7 2.03575 -0.00577 0.00000 -0.00448 -0.00448 2.03127 R8 2.57008 0.02485 0.00000 0.01633 0.01629 2.58637 R9 2.03361 -0.00216 0.00000 -0.00254 -0.00254 2.03107 R10 2.57008 0.02485 0.00000 0.01633 0.01629 2.58637 R11 2.03361 -0.00216 0.00000 -0.00254 -0.00254 2.03107 R12 2.03612 -0.00022 0.00000 0.00122 0.00122 2.03733 R13 2.03313 -0.00499 0.00000 -0.00396 -0.00396 2.02917 R14 2.03612 -0.00022 0.00000 0.00122 0.00122 2.03733 R15 2.03313 -0.00499 0.00000 -0.00396 -0.00396 2.02917 R16 7.45125 -0.03101 0.00000 0.22377 0.22384 7.67509 A1 1.03350 -0.01120 0.00000 0.00938 0.00949 1.04299 A2 2.36870 0.00540 0.00000 -0.00854 -0.00899 2.35970 A3 1.72647 -0.00617 0.00000 -0.01186 -0.01195 1.71452 A4 1.99033 0.01216 0.00000 0.02862 0.02895 2.01928 A5 2.21983 -0.01123 0.00000 -0.02022 -0.02028 2.19955 A6 1.98290 0.00249 0.00000 -0.00324 -0.00350 1.97940 A7 1.03350 -0.01120 0.00000 0.00938 0.00949 1.04299 A8 2.36870 0.00540 0.00000 -0.00854 -0.00899 2.35970 A9 1.72647 -0.00617 0.00000 -0.01186 -0.01195 1.71452 A10 1.99033 0.01216 0.00000 0.02862 0.02895 2.01928 A11 2.21983 -0.01123 0.00000 -0.02022 -0.02028 2.19955 A12 1.98290 0.00249 0.00000 -0.00324 -0.00350 1.97940 A13 2.14800 0.02143 0.00000 0.03131 0.03122 2.17923 A14 2.06169 -0.01091 0.00000 -0.01535 -0.01537 2.04631 A15 2.06998 -0.01075 0.00000 -0.01456 -0.01459 2.05539 A16 2.14800 0.02143 0.00000 0.03131 0.03122 2.17923 A17 2.06169 -0.01091 0.00000 -0.01535 -0.01537 2.04631 A18 2.06998 -0.01075 0.00000 -0.01456 -0.01459 2.05539 A19 2.00906 0.01032 0.00000 0.02145 0.02143 2.03049 A20 2.22841 -0.01127 0.00000 -0.01580 -0.01585 2.21257 A21 2.00051 0.00286 0.00000 0.00187 0.00167 2.00218 A22 2.00906 0.01032 0.00000 0.02145 0.02143 2.03049 A23 2.22841 -0.01127 0.00000 -0.01580 -0.01585 2.21257 A24 2.00051 0.00286 0.00000 0.00187 0.00167 2.00218 A25 0.87626 -0.00894 0.00000 -0.01034 -0.01025 0.86601 A26 2.40950 -0.00086 0.00000 -0.00939 -0.00938 2.40012 A27 1.72157 -0.00232 0.00000 -0.00557 -0.00569 1.71588 A28 0.87626 -0.00894 0.00000 -0.01034 -0.01025 0.86601 A29 2.40950 -0.00086 0.00000 -0.00939 -0.00938 2.40012 A30 1.72157 -0.00232 0.00000 -0.00557 -0.00569 1.71588 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.50251 -0.00465 0.00000 -0.05743 -0.05726 1.44524 D3 -0.90376 -0.00648 0.00000 -0.01915 -0.01915 -0.92291 D4 -1.50251 0.00465 0.00000 0.05743 0.05726 -1.44524 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.73533 -0.00183 0.00000 0.03828 0.03812 0.77344 D7 0.90376 0.00648 0.00000 0.01915 0.01915 0.92291 D8 -0.73533 0.00183 0.00000 -0.03828 -0.03812 -0.77344 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.22526 0.01244 0.00000 -0.02844 -0.02822 -1.25348 D11 1.82498 0.00880 0.00000 -0.01107 -0.01086 1.81412 D12 2.78385 0.01193 0.00000 -0.00769 -0.00776 2.77609 D13 -0.44909 0.00829 0.00000 0.00969 0.00960 -0.43949 D14 0.11813 0.00187 0.00000 -0.02150 -0.02155 0.09658 D15 -3.11482 -0.00177 0.00000 -0.00413 -0.00419 -3.11900 D16 1.22526 -0.01244 0.00000 0.02844 0.02822 1.25348 D17 -1.82498 -0.00880 0.00000 0.01107 0.01086 -1.81412 D18 -2.78385 -0.01193 0.00000 0.00769 0.00776 -2.77609 D19 0.44909 -0.00829 0.00000 -0.00969 -0.00960 0.43949 D20 -0.11813 -0.00187 0.00000 0.02150 0.02155 -0.09658 D21 3.11482 0.00177 0.00000 0.00413 0.00419 3.11900 D22 2.89560 0.00897 0.00000 0.00499 0.00507 2.90067 D23 0.09245 0.00092 0.00000 -0.02363 -0.02364 0.06881 D24 -0.33776 0.00532 0.00000 0.02242 0.02249 -0.31526 D25 -3.14090 -0.00274 0.00000 -0.00621 -0.00622 3.13607 D26 -2.89560 -0.00897 0.00000 -0.00499 -0.00507 -2.90067 D27 -0.09245 -0.00092 0.00000 0.02363 0.02364 -0.06881 D28 0.33776 -0.00532 0.00000 -0.02242 -0.02249 0.31526 D29 3.14090 0.00274 0.00000 0.00621 0.00622 -3.13607 D30 -1.07085 0.00178 0.00000 -0.02096 -0.02109 -1.09194 D31 1.97898 -0.00187 0.00000 -0.00354 -0.00367 1.97531 D32 1.07085 -0.00178 0.00000 0.02096 0.02109 1.09194 D33 -1.97898 0.00187 0.00000 0.00354 0.00367 -1.97531 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.67158 -0.00836 0.00000 -0.03449 -0.03442 1.63716 D36 -0.82564 -0.00864 0.00000 -0.01106 -0.01106 -0.83670 D37 -1.67158 0.00836 0.00000 0.03449 0.03442 -1.63716 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.64437 -0.00029 0.00000 0.02343 0.02336 0.66774 D40 0.82564 0.00864 0.00000 0.01106 0.01106 0.83670 D41 -0.64437 0.00029 0.00000 -0.02343 -0.02336 -0.66774 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031007 0.000450 NO RMS Force 0.008948 0.000300 NO Maximum Displacement 0.096327 0.001800 NO RMS Displacement 0.037195 0.001200 NO Predicted change in Energy= 3.124800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636617 0.592989 -0.652261 2 6 0 -0.636617 -0.592989 2.205012 3 6 0 0.742961 -0.421640 2.067108 4 6 0 -0.742961 0.421640 -0.514357 5 6 0 1.381975 0.788332 2.038351 6 6 0 -1.381975 -0.788332 -0.485600 7 1 0 0.954913 1.562200 -1.004868 8 1 0 1.355148 -0.185221 -0.835353 9 1 0 -0.954913 -1.562200 2.557619 10 1 0 -1.355148 0.185221 2.388104 11 1 0 1.334868 -1.304393 1.907186 12 1 0 -1.334868 1.304393 -0.354435 13 1 0 2.453165 0.766518 2.158347 14 1 0 0.934542 1.754945 2.174320 15 1 0 -2.453165 -0.766518 -0.605596 16 1 0 -0.934542 -1.754945 -0.621569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.345396 0.000000 3 C 2.904436 1.397002 0.000000 4 C 1.397002 2.904436 3.095650 0.000000 5 C 2.798770 2.451640 1.368649 3.341577 0.000000 6 C 2.451640 2.798770 3.341577 1.368649 4.061481 7 H 1.079359 4.181045 3.663002 2.103391 3.168981 8 H 1.074904 3.657488 2.975726 2.207573 3.034254 9 H 4.181045 1.079359 2.103391 3.663002 3.354950 10 H 3.657488 1.074904 2.207573 2.975726 2.824520 11 H 3.261653 2.116967 1.074793 3.627731 2.097360 12 H 2.116967 3.261653 3.627731 1.074793 3.656909 13 H 3.351041 3.375972 2.084429 4.180611 1.078110 14 H 3.070580 2.825292 2.187629 3.438124 1.073790 15 H 3.375972 3.351041 4.180611 2.084429 4.910837 16 H 2.825292 3.070580 3.438124 2.187629 4.348527 6 7 8 9 10 6 C 0.000000 7 H 3.354950 0.000000 8 H 2.824520 1.800667 0.000000 9 H 3.168981 5.108878 4.329516 0.000000 10 H 3.034254 4.329516 4.227718 1.800667 0.000000 11 H 3.656909 4.103874 2.962174 2.394290 3.112301 12 H 2.097360 2.394290 3.112301 4.103874 2.962174 13 H 4.910837 3.589401 3.327715 4.146968 3.859267 14 H 4.348527 3.185090 3.605452 3.836719 2.784317 15 H 1.078110 4.146968 3.859267 3.589401 3.327715 16 H 1.073790 3.836719 2.784317 3.185090 3.605452 11 12 13 14 15 11 H 0.000000 12 H 4.364422 0.000000 13 H 2.366927 4.577399 0.000000 14 H 3.096962 3.427509 1.812032 0.000000 15 H 4.577399 2.366927 5.836237 5.055914 0.000000 16 H 3.427509 3.096962 5.055914 4.861049 1.812032 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.636617 0.592989 -1.428636 2 6 0 -0.636617 -0.592989 1.428636 3 6 0 0.742961 -0.421640 1.290732 4 6 0 -0.742961 0.421640 -1.290732 5 6 0 1.381975 0.788332 1.261976 6 6 0 -1.381975 -0.788332 -1.261976 7 1 0 0.954913 1.562200 -1.781244 8 1 0 1.355148 -0.185221 -1.611728 9 1 0 -0.954913 -1.562200 1.781244 10 1 0 -1.355148 0.185221 1.611728 11 1 0 1.334868 -1.304393 1.130810 12 1 0 -1.334868 1.304393 -1.130810 13 1 0 2.453165 0.766518 1.381972 14 1 0 0.934542 1.754945 1.397944 15 1 0 -2.453165 -0.766518 -1.381972 16 1 0 -0.934542 -1.754945 -1.397944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6881799 2.5996375 1.8949314 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 262144 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 215.0301147311 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.544800600 A.U. after 10 cycles Convg = 0.6143D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006958438 0.021953461 0.001933976 2 6 0.006958438 -0.021953461 -0.001933976 3 6 -0.035907914 0.010414023 0.007875400 4 6 0.035907914 -0.010414023 -0.007875400 5 6 0.008419512 -0.006223945 -0.022060713 6 6 -0.008419512 0.006223945 0.022060713 7 1 0.003988676 -0.000406913 0.010093789 8 1 -0.009646193 -0.004739984 0.001816543 9 1 -0.003988676 0.000406913 -0.010093789 10 1 0.009646193 0.004739984 -0.001816543 11 1 0.000934572 -0.000347679 0.008103077 12 1 -0.000934572 0.000347679 -0.008103077 13 1 -0.000363295 0.004851820 -0.011412946 14 1 -0.007328379 -0.006877597 0.001559155 15 1 0.000363295 -0.004851820 0.011412946 16 1 0.007328379 0.006877597 -0.001559155 ------------------------------------------------------------------- Cartesian Forces: Max 0.035907914 RMS 0.011458371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033082050 RMS 0.007192184 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 --- -0.00317 0.00506 0.01051 0.02006 0.02106 Eigenvalues --- 0.02166 0.02419 0.02453 0.02623 0.02749 Eigenvalues --- 0.02985 0.03091 0.03734 0.03773 0.06601 Eigenvalues --- 0.06732 0.09354 0.10100 0.10654 0.10734 Eigenvalues --- 0.11477 0.12182 0.13470 0.13788 0.15953 Eigenvalues --- 0.15970 0.17149 0.22353 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36157 0.36369 0.36418 0.44632 0.47569 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.15402 -0.00929 -0.00682 0.00577 -0.00929 R6 R7 R8 R9 R10 1 -0.00682 0.00577 -0.01326 0.00512 -0.01326 R11 R12 R13 R14 R15 1 0.00512 -0.00714 0.00400 -0.00714 0.00400 R16 A1 A2 A3 A4 1 0.81812 0.05992 -0.05853 -0.02313 0.02297 A5 A6 A7 A8 A9 1 -0.00524 -0.00051 0.05992 -0.05853 -0.02313 A10 A11 A12 A13 A14 1 0.02297 -0.00524 -0.00051 -0.00733 0.01295 A15 A16 A17 A18 A19 1 0.00137 -0.00733 0.01295 0.00137 0.00407 A20 A21 A22 A23 A24 1 -0.00166 0.01974 0.00407 -0.00166 0.01974 A25 A26 A27 A28 A29 1 -0.04229 -0.03339 -0.00031 -0.04229 -0.03339 A30 D1 D2 D3 D4 1 -0.00031 0.00000 -0.11765 -0.00741 0.11765 D5 D6 D7 D8 D9 1 0.00000 0.11024 0.00741 -0.11024 0.00000 D10 D11 D12 D13 D14 1 -0.18187 -0.06728 -0.11406 0.00053 -0.15896 D15 D16 D17 D18 D19 1 -0.04437 0.18187 0.06728 0.11406 -0.00053 D20 D21 D22 D23 D24 1 0.15896 0.04437 -0.05015 -0.14178 0.06543 D25 D26 D27 D28 D29 1 -0.02620 0.05015 0.14178 -0.06543 0.02620 D30 D31 D32 D33 D34 1 -0.09322 0.02235 0.09322 -0.02235 0.00000 D35 D36 D37 D38 D39 1 0.01068 0.02206 -0.01068 0.00000 0.01139 D40 D41 D42 1 -0.02206 -0.01139 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64211 0.15402 -0.03653 -0.00317 2 R2 -0.03908 -0.00929 0.00000 0.00506 3 R3 -0.00180 -0.00682 0.00000 0.01051 4 R4 -0.00190 0.00577 0.00000 0.02006 5 R5 -0.03908 -0.00929 0.00709 0.02106 6 R6 -0.00180 -0.00682 -0.00785 0.02166 7 R7 -0.00190 0.00577 0.00000 0.02419 8 R8 0.03903 -0.01326 0.00824 0.02453 9 R9 -0.00018 0.00512 0.00000 0.02623 10 R10 0.03903 -0.01326 0.01410 0.02749 11 R11 -0.00018 0.00512 0.00432 0.02985 12 R12 0.00167 -0.00714 0.00000 0.03091 13 R13 0.00097 0.00400 0.00369 0.03734 14 R14 0.00167 -0.00714 0.00000 0.03773 15 R15 0.00097 0.00400 0.00000 0.06601 16 R16 -0.64653 0.81812 -0.02036 0.06732 17 A1 -0.09463 0.05992 -0.00665 0.09354 18 A2 0.03089 -0.05853 0.00000 0.10100 19 A3 -0.00548 -0.02313 0.00000 0.10654 20 A4 0.01037 0.02297 -0.00875 0.10734 21 A5 0.00861 -0.00524 0.00000 0.11477 22 A6 0.01066 -0.00051 -0.00734 0.12182 23 A7 -0.09463 0.05992 -0.02189 0.13470 24 A8 0.03089 -0.05853 0.00000 0.13788 25 A9 -0.00548 -0.02313 0.00000 0.15953 26 A10 0.01037 0.02297 -0.00074 0.15970 27 A11 0.00861 -0.00524 0.00000 0.17149 28 A12 0.01066 -0.00051 0.03224 0.22353 29 A13 0.01158 -0.00733 -0.00699 0.36026 30 A14 -0.00256 0.01295 0.00000 0.36030 31 A15 -0.00930 0.00137 0.00000 0.36030 32 A16 0.01158 -0.00733 -0.00141 0.36030 33 A17 -0.00256 0.01295 -0.00068 0.36058 34 A18 -0.00930 0.00137 0.00000 0.36058 35 A19 -0.00589 0.00407 0.00000 0.36058 36 A20 -0.00009 -0.00166 0.00191 0.36157 37 A21 -0.00936 0.01974 0.00000 0.36369 38 A22 -0.00589 0.00407 -0.00184 0.36418 39 A23 -0.00009 -0.00166 0.00712 0.44632 40 A24 -0.00936 0.01974 0.02428 0.47569 41 A25 0.07404 -0.04229 0.00000 0.49973 42 A26 -0.01863 -0.03339 0.00000 0.49973 43 A27 0.00104 -0.00031 0.000001000.00000 44 A28 0.07404 -0.04229 0.000001000.00000 45 A29 -0.01863 -0.03339 0.000001000.00000 46 A30 0.00104 -0.00031 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.08783 -0.11765 0.000001000.00000 49 D3 0.03820 -0.00741 0.000001000.00000 50 D4 -0.08783 0.11765 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.04963 0.11024 0.000001000.00000 53 D7 -0.03820 0.00741 0.000001000.00000 54 D8 0.04963 -0.11024 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08719 -0.18187 0.000001000.00000 57 D11 0.08214 -0.06728 0.000001000.00000 58 D12 0.06871 -0.11406 0.000001000.00000 59 D13 0.06367 0.00053 0.000001000.00000 60 D14 -0.01023 -0.15896 0.000001000.00000 61 D15 -0.01527 -0.04437 0.000001000.00000 62 D16 -0.08719 0.18187 0.000001000.00000 63 D17 -0.08214 0.06728 0.000001000.00000 64 D18 -0.06871 0.11406 0.000001000.00000 65 D19 -0.06367 -0.00053 0.000001000.00000 66 D20 0.01023 0.15896 0.000001000.00000 67 D21 0.01527 0.04437 0.000001000.00000 68 D22 -0.04834 -0.05015 0.000001000.00000 69 D23 0.01447 -0.14178 0.000001000.00000 70 D24 -0.05314 0.06543 0.000001000.00000 71 D25 0.00967 -0.02620 0.000001000.00000 72 D26 0.04834 0.05015 0.000001000.00000 73 D27 -0.01447 0.14178 0.000001000.00000 74 D28 0.05314 -0.06543 0.000001000.00000 75 D29 -0.00967 0.02620 0.000001000.00000 76 D30 -0.07520 -0.09322 0.000001000.00000 77 D31 -0.08000 0.02235 0.000001000.00000 78 D32 0.07520 0.09322 0.000001000.00000 79 D33 0.08000 -0.02235 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09215 0.01068 0.000001000.00000 82 D36 -0.04344 0.02206 0.000001000.00000 83 D37 0.09215 -0.01068 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04871 0.01139 0.000001000.00000 86 D40 0.04344 -0.02206 0.000001000.00000 87 D41 -0.04871 -0.01139 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.497935864D-02 Lambda=-2.30767027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.02979263 RMS(Int)= 0.00063738 Iteration 2 RMS(Cart)= 0.00043510 RMS(Int)= 0.00030659 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.32188 -0.01022 0.00000 0.02649 0.02662 6.34850 R2 2.63995 -0.00762 0.00000 -0.00965 -0.00985 2.63010 R3 2.03969 -0.00249 0.00000 -0.00506 -0.00506 2.03463 R4 2.03127 -0.00333 0.00000 0.00007 0.00007 2.03135 R5 2.63995 -0.00762 0.00000 -0.00965 -0.00985 2.63010 R6 2.03969 -0.00249 0.00000 -0.00506 -0.00506 2.03463 R7 2.03127 -0.00333 0.00000 0.00007 0.00007 2.03135 R8 2.58637 0.01586 0.00000 0.00278 0.00273 2.58910 R9 2.03107 -0.00041 0.00000 0.00227 0.00227 2.03333 R10 2.58637 0.01586 0.00000 0.00278 0.00273 2.58910 R11 2.03107 -0.00041 0.00000 0.00227 0.00227 2.03333 R12 2.03733 -0.00173 0.00000 -0.00463 -0.00463 2.03271 R13 2.02917 -0.00294 0.00000 -0.00026 -0.00026 2.02890 R14 2.03733 -0.00173 0.00000 -0.00463 -0.00463 2.03271 R15 2.02917 -0.00294 0.00000 -0.00026 -0.00026 2.02890 R16 7.67509 -0.03308 0.00000 0.19424 0.19430 7.86939 A1 1.04299 -0.00803 0.00000 0.00834 0.00861 1.05160 A2 2.35970 0.00287 0.00000 -0.02545 -0.02610 2.33360 A3 1.71452 -0.00549 0.00000 -0.02173 -0.02214 1.69239 A4 2.01928 0.00843 0.00000 0.03059 0.03122 2.05050 A5 2.19955 -0.00904 0.00000 -0.01949 -0.01971 2.17984 A6 1.97940 0.00355 0.00000 0.00671 0.00558 1.98498 A7 1.04299 -0.00803 0.00000 0.00834 0.00861 1.05160 A8 2.35970 0.00287 0.00000 -0.02545 -0.02610 2.33360 A9 1.71452 -0.00549 0.00000 -0.02173 -0.02214 1.69239 A10 2.01928 0.00843 0.00000 0.03059 0.03122 2.05050 A11 2.19955 -0.00904 0.00000 -0.01949 -0.01971 2.17984 A12 1.97940 0.00355 0.00000 0.00671 0.00558 1.98498 A13 2.17923 0.01511 0.00000 0.01169 0.01142 2.19065 A14 2.04631 -0.00738 0.00000 -0.00257 -0.00277 2.04354 A15 2.05539 -0.00786 0.00000 -0.00668 -0.00688 2.04851 A16 2.17923 0.01511 0.00000 0.01169 0.01142 2.19065 A17 2.04631 -0.00738 0.00000 -0.00257 -0.00277 2.04354 A18 2.05539 -0.00786 0.00000 -0.00668 -0.00688 2.04851 A19 2.03049 0.00684 0.00000 0.01782 0.01760 2.04809 A20 2.21257 -0.00915 0.00000 -0.01919 -0.01948 2.19309 A21 2.00218 0.00368 0.00000 0.01434 0.01385 2.01603 A22 2.03049 0.00684 0.00000 0.01782 0.01760 2.04809 A23 2.21257 -0.00915 0.00000 -0.01919 -0.01948 2.19309 A24 2.00218 0.00368 0.00000 0.01434 0.01385 2.01603 A25 0.86601 -0.00543 0.00000 -0.01799 -0.01796 0.84805 A26 2.40012 -0.00175 0.00000 -0.02134 -0.02112 2.37900 A27 1.71588 -0.00274 0.00000 -0.01052 -0.01087 1.70501 A28 0.86601 -0.00543 0.00000 -0.01799 -0.01796 0.84805 A29 2.40012 -0.00175 0.00000 -0.02134 -0.02112 2.37900 A30 1.71588 -0.00274 0.00000 -0.01052 -0.01087 1.70501 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.44524 -0.00370 0.00000 -0.06521 -0.06469 1.38055 D3 -0.92291 -0.00523 0.00000 -0.01178 -0.01188 -0.93479 D4 -1.44524 0.00370 0.00000 0.06521 0.06469 -1.38055 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.77344 -0.00152 0.00000 0.05342 0.05280 0.82625 D7 0.92291 0.00523 0.00000 0.01178 0.01188 0.93479 D8 -0.77344 0.00152 0.00000 -0.05342 -0.05280 -0.82625 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.25348 0.00942 0.00000 -0.04680 -0.04681 -1.30029 D11 1.81412 0.00687 0.00000 -0.00713 -0.00716 1.80696 D12 2.77609 0.01028 0.00000 -0.00731 -0.00721 2.76888 D13 -0.43949 0.00773 0.00000 0.03236 0.03244 -0.40705 D14 0.09658 0.00129 0.00000 -0.05621 -0.05640 0.04018 D15 -3.11900 -0.00126 0.00000 -0.01654 -0.01675 -3.13575 D16 1.25348 -0.00942 0.00000 0.04680 0.04681 1.30029 D17 -1.81412 -0.00687 0.00000 0.00713 0.00716 -1.80696 D18 -2.77609 -0.01028 0.00000 0.00731 0.00721 -2.76888 D19 0.43949 -0.00773 0.00000 -0.03236 -0.03244 0.40705 D20 -0.09658 -0.00129 0.00000 0.05621 0.05640 -0.04018 D21 3.11900 0.00126 0.00000 0.01654 0.01675 3.13575 D22 2.90067 0.00748 0.00000 0.01118 0.01147 2.91214 D23 0.06881 0.00107 0.00000 -0.04365 -0.04353 0.02529 D24 -0.31526 0.00495 0.00000 0.05119 0.05138 -0.26388 D25 3.13607 -0.00147 0.00000 -0.00363 -0.00361 3.13245 D26 -2.90067 -0.00748 0.00000 -0.01118 -0.01147 -2.91214 D27 -0.06881 -0.00107 0.00000 0.04365 0.04353 -0.02529 D28 0.31526 -0.00495 0.00000 -0.05119 -0.05138 0.26388 D29 -3.13607 0.00147 0.00000 0.00363 0.00361 -3.13245 D30 -1.09194 0.00089 0.00000 -0.02776 -0.02771 -1.11965 D31 1.97531 -0.00164 0.00000 0.01226 0.01220 1.98751 D32 1.09194 -0.00089 0.00000 0.02776 0.02771 1.11965 D33 -1.97531 0.00164 0.00000 -0.01226 -0.01220 -1.98751 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.63716 -0.00731 0.00000 -0.03014 -0.02991 1.60725 D36 -0.83670 -0.00722 0.00000 -0.00653 -0.00637 -0.84307 D37 -1.63716 0.00731 0.00000 0.03014 0.02991 -1.60725 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.66774 0.00009 0.00000 0.02362 0.02354 0.69128 D40 0.83670 0.00722 0.00000 0.00653 0.00637 0.84307 D41 -0.66774 -0.00009 0.00000 -0.02362 -0.02354 -0.69128 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033082 0.000450 NO RMS Force 0.007192 0.000300 NO Maximum Displacement 0.098026 0.001800 NO RMS Displacement 0.029823 0.001200 NO Predicted change in Energy= 3.796387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616389 0.585783 -0.672228 2 6 0 -0.616389 -0.585783 2.224979 3 6 0 0.756361 -0.407693 2.080343 4 6 0 -0.756361 0.407693 -0.527591 5 6 0 1.407627 0.797695 2.086955 6 6 0 -1.407627 -0.797695 -0.534204 7 1 0 0.960476 1.552784 -0.997419 8 1 0 1.324589 -0.204912 -0.841810 9 1 0 -0.960476 -1.552784 2.550170 10 1 0 -1.324589 0.204912 2.394561 11 1 0 1.350705 -1.290219 1.920135 12 1 0 -1.350705 1.290219 -0.367383 13 1 0 2.478866 0.780034 2.182779 14 1 0 0.946692 1.757318 2.226193 15 1 0 -2.478866 -0.780034 -0.630027 16 1 0 -0.946692 -1.757318 -0.673442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.359481 0.000000 3 C 2.929715 1.391790 0.000000 4 C 1.391790 2.929715 3.123220 0.000000 5 C 2.878204 2.455544 1.370091 3.416255 0.000000 6 C 2.455544 2.878204 3.416255 1.370091 4.164300 7 H 1.076679 4.176580 3.654826 2.116483 3.206785 8 H 1.074943 3.649336 2.983786 2.191887 3.096737 9 H 4.176580 1.076679 2.116483 3.654826 3.368565 10 H 3.649336 1.074943 2.191887 2.983786 2.812653 11 H 3.283131 2.111544 1.075994 3.648835 2.095340 12 H 2.111544 3.283131 3.648835 1.075994 3.724883 13 H 3.414325 3.383465 2.094806 4.236914 1.075661 14 H 3.143635 2.816619 2.178249 3.507878 1.073650 15 H 3.383465 3.414325 4.236914 2.094806 4.997604 16 H 2.816619 3.143635 3.507878 2.178249 4.437420 6 7 8 9 10 6 C 0.000000 7 H 3.368565 0.000000 8 H 2.812653 1.801746 0.000000 9 H 3.206785 5.091169 4.306252 0.000000 10 H 3.096737 4.306252 4.202403 1.801746 0.000000 11 H 3.724883 4.092318 2.967644 2.409864 3.101241 12 H 2.095340 2.409864 3.101241 4.092318 2.967644 13 H 4.997604 3.607813 3.383875 4.172061 3.852517 14 H 4.437420 3.230124 3.661392 3.833931 2.756271 15 H 1.075661 4.172061 3.852517 3.607813 3.383875 16 H 1.073650 3.833931 2.756271 3.230124 3.661392 11 12 13 14 15 11 H 0.000000 12 H 4.380527 0.000000 13 H 2.372272 4.629172 0.000000 14 H 3.089398 3.496120 1.817835 0.000000 15 H 4.629172 2.372272 5.909721 5.131335 0.000000 16 H 3.496120 3.089398 5.131335 4.934110 1.817835 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.616389 0.585783 -1.448604 2 6 0 -0.616389 -0.585783 1.448604 3 6 0 0.756361 -0.407693 1.303967 4 6 0 -0.756361 0.407693 -1.303967 5 6 0 1.407627 0.797695 1.310580 6 6 0 -1.407627 -0.797695 -1.310580 7 1 0 0.960476 1.552784 -1.773795 8 1 0 1.324589 -0.204912 -1.618186 9 1 0 -0.960476 -1.552784 1.773795 10 1 0 -1.324589 0.204912 1.618186 11 1 0 1.350705 -1.290219 1.143759 12 1 0 -1.350705 1.290219 -1.143759 13 1 0 2.478866 0.780034 1.406403 14 1 0 0.946692 1.757318 1.449817 15 1 0 -2.478866 -0.780034 -1.406403 16 1 0 -0.946692 -1.757318 -1.449817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7335071 2.4933037 1.8436564 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 262144 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 213.8447221265 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.540959165 A.U. after 10 cycles Convg = 0.3151D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002403879 0.015943198 0.003330818 2 6 0.002403879 -0.015943198 -0.003330818 3 6 -0.027376319 0.005481151 0.010250683 4 6 0.027376319 -0.005481151 -0.010250683 5 6 0.001762266 -0.006391931 -0.024678145 6 6 -0.001762266 0.006391931 0.024678145 7 1 0.001897322 0.000519024 0.008735328 8 1 -0.008232735 -0.003653362 0.001020495 9 1 -0.001897322 -0.000519024 -0.008735328 10 1 0.008232735 0.003653362 -0.001020495 11 1 0.000509533 0.000026576 0.007056721 12 1 -0.000509533 -0.000026576 -0.007056721 13 1 0.000051763 0.004141384 -0.009417047 14 1 -0.005506404 -0.005744536 0.001821648 15 1 -0.000051763 -0.004141384 0.009417047 16 1 0.005506404 0.005744536 -0.001821648 ------------------------------------------------------------------- Cartesian Forces: Max 0.027376319 RMS 0.009560087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032304869 RMS 0.006219733 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 --- -0.00126 0.00497 0.01079 0.02068 0.02104 Eigenvalues --- 0.02281 0.02395 0.02416 0.02816 0.02870 Eigenvalues --- 0.02983 0.03105 0.03790 0.03866 0.06425 Eigenvalues --- 0.06851 0.09060 0.09924 0.10383 0.10790 Eigenvalues --- 0.11577 0.12205 0.13518 0.13888 0.15990 Eigenvalues --- 0.16000 0.17149 0.22219 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36152 0.36369 0.36413 0.44733 0.47556 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.30999 -0.00733 -0.00388 0.00186 -0.00733 R6 R7 R8 R9 R10 1 -0.00388 0.00186 -0.00139 0.00053 -0.00139 R11 R12 R13 R14 R15 1 0.00053 -0.00292 0.00077 -0.00292 0.00077 R16 A1 A2 A3 A4 1 0.78627 0.04898 -0.07175 -0.03296 0.01837 A5 A6 A7 A8 A9 1 -0.00229 0.01146 0.04898 -0.07175 -0.03296 A10 A11 A12 A13 A14 1 0.01837 -0.00229 0.01146 0.00818 0.00291 A15 A16 A17 A18 A19 1 -0.00832 0.00818 0.00291 -0.00832 -0.00344 A20 A21 A22 A23 A24 1 -0.00210 0.02269 -0.00344 -0.00210 0.02269 A25 A26 A27 A28 A29 1 -0.03097 -0.04159 -0.00017 -0.03097 -0.04159 A30 D1 D2 D3 D4 1 -0.00017 0.00000 -0.09728 0.00450 0.09728 D5 D6 D7 D8 D9 1 0.00000 0.10178 -0.00450 -0.10178 0.00000 D10 D11 D12 D13 D14 1 -0.16601 -0.06736 -0.08676 0.01189 -0.16983 D15 D16 D17 D18 D19 1 -0.07118 0.16601 0.06736 0.08676 -0.01189 D20 D21 D22 D23 D24 1 0.16983 0.07118 -0.05221 -0.13810 0.04689 D25 D26 D27 D28 D29 1 -0.03901 0.05221 0.13810 -0.04689 0.03901 D30 D31 D32 D33 D34 1 -0.10372 -0.00463 0.10372 0.00463 0.00000 D35 D36 D37 D38 D39 1 0.00105 0.01584 -0.00105 0.00000 0.01479 D40 D41 D42 1 -0.01584 -0.01479 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64563 0.30999 -0.03467 -0.00126 2 R2 -0.03921 -0.00733 0.00000 0.00497 3 R3 -0.00208 -0.00388 0.00000 0.01079 4 R4 -0.00197 0.00186 0.00000 0.02068 5 R5 -0.03921 -0.00733 0.01153 0.02104 6 R6 -0.00208 -0.00388 0.00135 0.02281 7 R7 -0.00197 0.00186 0.00955 0.02395 8 R8 0.03920 -0.00139 0.00000 0.02416 9 R9 -0.00009 0.00053 0.00000 0.02816 10 R10 0.03920 -0.00139 0.01177 0.02870 11 R11 -0.00009 0.00053 0.00131 0.02983 12 R12 0.00144 -0.00292 0.00000 0.03105 13 R13 0.00091 0.00077 0.00398 0.03790 14 R14 0.00144 -0.00292 0.00000 0.03866 15 R15 0.00091 0.00077 0.00000 0.06425 16 R16 -0.63978 0.78627 -0.01532 0.06851 17 A1 -0.09769 0.04898 -0.00676 0.09060 18 A2 0.03412 -0.07175 0.00000 0.09924 19 A3 -0.00744 -0.03296 0.00000 0.10383 20 A4 0.00936 0.01837 -0.00824 0.10790 21 A5 0.00652 -0.00229 0.00000 0.11577 22 A6 0.01183 0.01146 -0.00771 0.12205 23 A7 -0.09769 0.04898 -0.01733 0.13518 24 A8 0.03412 -0.07175 0.00000 0.13888 25 A9 -0.00744 -0.03296 0.00000 0.15990 26 A10 0.00936 0.01837 -0.00070 0.16000 27 A11 0.00652 -0.00229 0.00000 0.17149 28 A12 0.01183 0.01146 0.02534 0.22219 29 A13 0.01345 0.00818 -0.00543 0.36026 30 A14 -0.00208 0.00291 0.00000 0.36030 31 A15 -0.01145 -0.00832 0.00000 0.36030 32 A16 0.01345 0.00818 -0.00073 0.36030 33 A17 -0.00208 0.00291 0.00055 0.36058 34 A18 -0.01145 -0.00832 0.00000 0.36058 35 A19 -0.00308 -0.00344 0.00000 0.36058 36 A20 0.00021 -0.00210 0.00209 0.36152 37 A21 -0.00914 0.02269 0.00000 0.36369 38 A22 -0.00308 -0.00344 -0.00220 0.36413 39 A23 0.00021 -0.00210 0.00708 0.44733 40 A24 -0.00914 0.02269 0.01948 0.47556 41 A25 0.07399 -0.03097 0.00000 0.49973 42 A26 -0.02185 -0.04159 0.00000 0.49973 43 A27 0.00122 -0.00017 0.000001000.00000 44 A28 0.07399 -0.03097 0.000001000.00000 45 A29 -0.02185 -0.04159 0.000001000.00000 46 A30 0.00122 -0.00017 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.08444 -0.09728 0.000001000.00000 49 D3 0.03870 0.00450 0.000001000.00000 50 D4 -0.08444 0.09728 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.04574 0.10178 0.000001000.00000 53 D7 -0.03870 -0.00450 0.000001000.00000 54 D8 0.04574 -0.10178 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08638 -0.16601 0.000001000.00000 57 D11 0.08313 -0.06736 0.000001000.00000 58 D12 0.07106 -0.08676 0.000001000.00000 59 D13 0.06781 0.01189 0.000001000.00000 60 D14 -0.01223 -0.16983 0.000001000.00000 61 D15 -0.01548 -0.07118 0.000001000.00000 62 D16 -0.08638 0.16601 0.000001000.00000 63 D17 -0.08313 0.06736 0.000001000.00000 64 D18 -0.07106 0.08676 0.000001000.00000 65 D19 -0.06781 -0.01189 0.000001000.00000 66 D20 0.01223 0.16983 0.000001000.00000 67 D21 0.01548 0.07118 0.000001000.00000 68 D22 -0.04781 -0.05221 0.000001000.00000 69 D23 0.01143 -0.13810 0.000001000.00000 70 D24 -0.05090 0.04689 0.000001000.00000 71 D25 0.00834 -0.03901 0.000001000.00000 72 D26 0.04781 0.05221 0.000001000.00000 73 D27 -0.01143 0.13810 0.000001000.00000 74 D28 0.05090 -0.04689 0.000001000.00000 75 D29 -0.00834 0.03901 0.000001000.00000 76 D30 -0.07835 -0.10372 0.000001000.00000 77 D31 -0.08144 -0.00463 0.000001000.00000 78 D32 0.07835 0.10372 0.000001000.00000 79 D33 0.08144 0.00463 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09470 0.00105 0.000001000.00000 82 D36 -0.04574 0.01584 0.000001000.00000 83 D37 0.09470 -0.00105 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04897 0.01479 0.000001000.00000 86 D40 0.04574 -0.01584 0.000001000.00000 87 D41 -0.04897 -0.01479 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.405094290D-02 Lambda=-1.84888245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.02894120 RMS(Int)= 0.00061076 Iteration 2 RMS(Cart)= 0.00039713 RMS(Int)= 0.00032587 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00032587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.34850 -0.00826 0.00000 0.11733 0.11737 6.46587 R2 2.63010 -0.00555 0.00000 -0.00678 -0.00699 2.62311 R3 2.03463 -0.00157 0.00000 -0.00300 -0.00300 2.03163 R4 2.03135 -0.00290 0.00000 -0.00124 -0.00124 2.03011 R5 2.63010 -0.00555 0.00000 -0.00678 -0.00699 2.62311 R6 2.03463 -0.00157 0.00000 -0.00300 -0.00300 2.03163 R7 2.03135 -0.00290 0.00000 -0.00124 -0.00124 2.03011 R8 2.58910 0.01325 0.00000 0.00623 0.00603 2.59513 R9 2.03333 -0.00079 0.00000 0.00009 0.00009 2.03342 R10 2.58910 0.01325 0.00000 0.00623 0.00603 2.59513 R11 2.03333 -0.00079 0.00000 0.00009 0.00009 2.03342 R12 2.03271 -0.00086 0.00000 -0.00214 -0.00214 2.03057 R13 2.02890 -0.00253 0.00000 -0.00130 -0.00130 2.02760 R14 2.03271 -0.00086 0.00000 -0.00214 -0.00214 2.03057 R15 2.02890 -0.00253 0.00000 -0.00130 -0.00130 2.02760 R16 7.86939 -0.03230 0.00000 0.17399 0.17423 8.04362 A1 1.05160 -0.00675 0.00000 0.00348 0.00358 1.05519 A2 2.33360 0.00243 0.00000 -0.03119 -0.03144 2.30216 A3 1.69239 -0.00463 0.00000 -0.02407 -0.02460 1.66779 A4 2.05050 0.00612 0.00000 0.02452 0.02489 2.07540 A5 2.17984 -0.00717 0.00000 -0.01352 -0.01393 2.16592 A6 1.98498 0.00332 0.00000 0.01035 0.00890 1.99388 A7 1.05160 -0.00675 0.00000 0.00348 0.00358 1.05519 A8 2.33360 0.00243 0.00000 -0.03119 -0.03144 2.30216 A9 1.69239 -0.00463 0.00000 -0.02407 -0.02460 1.66779 A10 2.05050 0.00612 0.00000 0.02452 0.02489 2.07540 A11 2.17984 -0.00717 0.00000 -0.01352 -0.01393 2.16592 A12 1.98498 0.00332 0.00000 0.01035 0.00890 1.99388 A13 2.19065 0.01211 0.00000 0.01600 0.01572 2.20637 A14 2.04354 -0.00596 0.00000 -0.00556 -0.00562 2.03793 A15 2.04851 -0.00623 0.00000 -0.00957 -0.00963 2.03889 A16 2.19065 0.01211 0.00000 0.01600 0.01572 2.20637 A17 2.04354 -0.00596 0.00000 -0.00556 -0.00562 2.03793 A18 2.04851 -0.00623 0.00000 -0.00957 -0.00963 2.03889 A19 2.04809 0.00493 0.00000 0.01258 0.01255 2.06064 A20 2.19309 -0.00708 0.00000 -0.01558 -0.01577 2.17733 A21 2.01603 0.00298 0.00000 0.01242 0.01188 2.02791 A22 2.04809 0.00493 0.00000 0.01258 0.01255 2.06064 A23 2.19309 -0.00708 0.00000 -0.01558 -0.01577 2.17733 A24 2.01603 0.00298 0.00000 0.01242 0.01188 2.02791 A25 0.84805 -0.00346 0.00000 -0.00857 -0.00850 0.83955 A26 2.37900 -0.00163 0.00000 -0.02486 -0.02482 2.35418 A27 1.70501 -0.00229 0.00000 -0.00883 -0.00909 1.69592 A28 0.84805 -0.00346 0.00000 -0.00857 -0.00850 0.83955 A29 2.37900 -0.00163 0.00000 -0.02486 -0.02482 2.35418 A30 1.70501 -0.00229 0.00000 -0.00883 -0.00909 1.69592 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.38055 -0.00202 0.00000 -0.05072 -0.05013 1.33043 D3 -0.93479 -0.00379 0.00000 -0.00201 -0.00212 -0.93691 D4 -1.38055 0.00202 0.00000 0.05072 0.05013 -1.33043 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.82625 -0.00177 0.00000 0.04871 0.04801 0.87426 D7 0.93479 0.00379 0.00000 0.00201 0.00212 0.93691 D8 -0.82625 0.00177 0.00000 -0.04871 -0.04801 -0.87426 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.30029 0.00904 0.00000 -0.03866 -0.03858 -1.33887 D11 1.80696 0.00612 0.00000 -0.00800 -0.00797 1.79899 D12 2.76888 0.00968 0.00000 0.00511 0.00543 2.77431 D13 -0.40705 0.00676 0.00000 0.03577 0.03604 -0.37101 D14 0.04018 0.00205 0.00000 -0.06002 -0.06018 -0.01999 D15 -3.13575 -0.00087 0.00000 -0.02935 -0.02957 3.11787 D16 1.30029 -0.00904 0.00000 0.03866 0.03858 1.33887 D17 -1.80696 -0.00612 0.00000 0.00800 0.00797 -1.79899 D18 -2.76888 -0.00968 0.00000 -0.00511 -0.00543 -2.77431 D19 0.40705 -0.00676 0.00000 -0.03577 -0.03604 0.37101 D20 -0.04018 -0.00205 0.00000 0.06002 0.06018 0.01999 D21 3.13575 0.00087 0.00000 0.02935 0.02957 -3.11787 D22 2.91214 0.00658 0.00000 0.00740 0.00767 2.91981 D23 0.02529 0.00201 0.00000 -0.04015 -0.04013 -0.01485 D24 -0.26388 0.00366 0.00000 0.03822 0.03837 -0.22551 D25 3.13245 -0.00091 0.00000 -0.00934 -0.00944 3.12301 D26 -2.91214 -0.00658 0.00000 -0.00740 -0.00767 -2.91981 D27 -0.02529 -0.00201 0.00000 0.04015 0.04013 0.01485 D28 0.26388 -0.00366 0.00000 -0.03822 -0.03837 0.22551 D29 -3.13245 0.00091 0.00000 0.00934 0.00944 -3.12301 D30 -1.11965 0.00105 0.00000 -0.03435 -0.03435 -1.15400 D31 1.98751 -0.00187 0.00000 -0.00354 -0.00366 1.98385 D32 1.11965 -0.00105 0.00000 0.03435 0.03435 1.15400 D33 -1.98751 0.00187 0.00000 0.00354 0.00366 -1.98385 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.60725 -0.00622 0.00000 -0.03521 -0.03499 1.57226 D36 -0.84307 -0.00585 0.00000 -0.00825 -0.00826 -0.85132 D37 -1.60725 0.00622 0.00000 0.03521 0.03499 -1.57226 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.69128 0.00037 0.00000 0.02696 0.02674 0.71801 D40 0.84307 0.00585 0.00000 0.00825 0.00826 0.85132 D41 -0.69128 -0.00037 0.00000 -0.02696 -0.02674 -0.71801 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.032305 0.000450 NO RMS Force 0.006220 0.000300 NO Maximum Displacement 0.087827 0.001800 NO RMS Displacement 0.028883 0.001200 NO Predicted change in Energy= 4.640447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602194 0.586546 -0.713640 2 6 0 -0.602194 -0.586546 2.266391 3 6 0 0.763699 -0.397561 2.106985 4 6 0 -0.763699 0.397561 -0.554234 5 6 0 1.429089 0.803463 2.133431 6 6 0 -1.429089 -0.803463 -0.580680 7 1 0 0.961637 1.554973 -1.011583 8 1 0 1.307197 -0.210378 -0.861870 9 1 0 -0.961637 -1.554973 2.564334 10 1 0 -1.307197 0.210378 2.414622 11 1 0 1.358994 -1.278887 1.943416 12 1 0 -1.358994 1.278887 -0.390665 13 1 0 2.501159 0.786020 2.203977 14 1 0 0.960961 1.759124 2.270600 15 1 0 -2.501159 -0.786020 -0.651226 16 1 0 -0.960961 -1.759124 -0.717849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.421591 0.000000 3 C 2.991735 1.388088 0.000000 4 C 1.388088 2.991735 3.169739 0.000000 5 C 2.972646 2.464937 1.373281 3.492365 0.000000 6 C 2.464937 2.972646 3.492365 1.373281 4.256500 7 H 1.075090 4.216252 3.684703 2.127335 3.267169 8 H 1.074286 3.684196 3.023992 2.180101 3.164579 9 H 4.216252 1.075090 2.127335 3.684703 3.385774 10 H 3.684196 1.074286 2.180101 3.023992 2.813908 11 H 3.333547 2.104735 1.076042 3.681652 2.092176 12 H 2.104735 3.333547 3.681652 1.076042 3.790844 13 H 3.486882 3.393912 2.104529 4.291611 1.074531 14 H 3.226352 2.818801 2.171860 3.578826 1.072962 15 H 3.393912 3.486882 4.291611 2.104529 5.072240 16 H 2.818801 3.226352 3.578826 2.171860 4.517631 6 7 8 9 10 6 C 0.000000 7 H 3.385774 0.000000 8 H 2.813908 1.805073 0.000000 9 H 3.267169 5.114482 4.323705 0.000000 10 H 3.164579 4.323705 4.212778 1.805073 0.000000 11 H 3.790844 4.113475 3.002337 2.418076 3.090068 12 H 2.092176 2.418076 3.090068 4.113475 3.002337 13 H 5.072240 3.647087 3.437699 4.195362 3.857372 14 H 4.517631 3.288526 3.716341 3.842642 2.750254 15 H 1.074531 4.195362 3.857372 3.647087 3.437699 16 H 1.072962 3.842642 2.750254 3.288526 3.716341 11 12 13 14 15 11 H 0.000000 12 H 4.402000 0.000000 13 H 2.374084 4.677165 0.000000 14 H 3.081395 3.563026 1.823069 0.000000 15 H 4.677165 2.374084 5.970484 5.196259 0.000000 16 H 3.563026 3.081395 5.196259 5.000269 1.823069 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.602194 0.586546 -1.490016 2 6 0 -0.602194 -0.586546 1.490016 3 6 0 0.763699 -0.397561 1.330609 4 6 0 -0.763699 0.397561 -1.330609 5 6 0 1.429089 0.803463 1.357056 6 6 0 -1.429089 -0.803463 -1.357056 7 1 0 0.961637 1.554973 -1.787959 8 1 0 1.307197 -0.210378 -1.638246 9 1 0 -0.961637 -1.554973 1.787959 10 1 0 -1.307197 0.210378 1.638246 11 1 0 1.358994 -1.278887 1.167041 12 1 0 -1.358994 1.278887 -1.167041 13 1 0 2.501159 0.786020 1.427601 14 1 0 0.960961 1.759124 1.494225 15 1 0 -2.501159 -0.786020 -1.427601 16 1 0 -0.960961 -1.759124 -1.494225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7151067 2.3839069 1.7783079 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 262144 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 212.1218027084 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.536316322 A.U. after 10 cycles Convg = 0.8461D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006916 0.010056026 0.006495556 2 6 0.000006916 -0.010056026 -0.006495556 3 6 -0.019473778 0.002750782 0.011572183 4 6 0.019473778 -0.002750782 -0.011572183 5 6 -0.004072919 -0.007693668 -0.026450758 6 6 0.004072919 0.007693668 0.026450758 7 1 0.000298432 0.000780857 0.007720247 8 1 -0.006753567 -0.003056754 -0.000368248 9 1 -0.000298432 -0.000780857 -0.007720247 10 1 0.006753567 0.003056754 0.000368248 11 1 0.000687795 -0.000377563 0.006438870 12 1 -0.000687795 0.000377563 -0.006438870 13 1 -0.000230197 0.003485979 -0.007847269 14 1 -0.004169276 -0.004336250 0.002425874 15 1 0.000230197 -0.003485979 0.007847269 16 1 0.004169276 0.004336250 -0.002425874 ------------------------------------------------------------------- Cartesian Forces: Max 0.026450758 RMS 0.008447808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031420274 RMS 0.005279596 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 --- -0.00168 0.00488 0.01107 0.02155 0.02172 Eigenvalues --- 0.02290 0.02373 0.02416 0.02917 0.02983 Eigenvalues --- 0.03048 0.03161 0.03839 0.03955 0.06284 Eigenvalues --- 0.06792 0.08894 0.09738 0.10181 0.10815 Eigenvalues --- 0.11679 0.12245 0.13600 0.13938 0.16000 Eigenvalues --- 0.16007 0.17172 0.22305 0.36025 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36152 0.36369 0.36414 0.44977 0.47627 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.30818 -0.00913 -0.00567 0.00233 -0.00913 R6 R7 R8 R9 R10 1 -0.00567 0.00233 -0.00370 0.00307 -0.00370 R11 R12 R13 R14 R15 1 0.00307 -0.00459 0.00208 -0.00459 0.00208 R16 A1 A2 A3 A4 1 0.79670 0.05249 -0.09231 -0.03263 0.01292 A5 A6 A7 A8 A9 1 -0.00726 0.02031 0.05249 -0.09231 -0.03263 A10 A11 A12 A13 A14 1 0.01292 -0.00726 0.02031 -0.00261 0.00599 A15 A16 A17 A18 A19 1 -0.00309 -0.00261 0.00599 -0.00309 -0.00659 A20 A21 A22 A23 A24 1 -0.00545 0.02640 -0.00659 -0.00545 0.02640 A25 A26 A27 A28 A29 1 -0.03029 -0.05196 0.00314 -0.03029 -0.05196 A30 D1 D2 D3 D4 1 0.00314 0.00000 -0.09276 -0.00353 0.09276 D5 D6 D7 D8 D9 1 0.00000 0.08922 0.00353 -0.08922 0.00000 D10 D11 D12 D13 D14 1 -0.16647 -0.07113 -0.06802 0.02732 -0.16315 D15 D16 D17 D18 D19 1 -0.06781 0.16647 0.07113 0.06802 -0.02732 D20 D21 D22 D23 D24 1 0.16315 0.06781 -0.03632 -0.12423 0.05909 D25 D26 D27 D28 D29 1 -0.02883 0.03632 0.12423 -0.05909 0.02883 D30 D31 D32 D33 D34 1 -0.10132 -0.00591 0.10132 0.00591 0.00000 D35 D36 D37 D38 D39 1 -0.00547 0.00728 0.00547 0.00000 0.01275 D40 D41 D42 1 -0.00728 -0.01275 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.65254 0.30818 -0.03385 -0.00168 2 R2 -0.03949 -0.00913 0.00000 0.00488 3 R3 -0.00225 -0.00567 0.00000 0.01107 4 R4 -0.00205 0.00233 0.00000 0.02155 5 R5 -0.03949 -0.00913 0.00981 0.02172 6 R6 -0.00225 -0.00567 -0.00233 0.02290 7 R7 -0.00205 0.00233 0.00884 0.02373 8 R8 0.03972 -0.00370 0.00000 0.02416 9 R9 -0.00009 0.00307 0.01010 0.02917 10 R10 0.03972 -0.00370 0.00000 0.02983 11 R11 -0.00009 0.00307 0.00344 0.03048 12 R12 0.00132 -0.00459 0.00000 0.03161 13 R13 0.00083 0.00208 0.00443 0.03839 14 R14 0.00132 -0.00459 0.00000 0.03955 15 R15 0.00083 0.00208 0.00000 0.06284 16 R16 -0.63130 0.79670 -0.01305 0.06792 17 A1 -0.09964 0.05249 -0.00651 0.08894 18 A2 0.03531 -0.09231 0.00000 0.09738 19 A3 -0.00831 -0.03263 0.00000 0.10181 20 A4 0.00736 0.01292 -0.00691 0.10815 21 A5 0.00390 -0.00726 0.00000 0.11679 22 A6 0.01301 0.02031 -0.00614 0.12245 23 A7 -0.09964 0.05249 -0.01228 0.13600 24 A8 0.03531 -0.09231 0.00000 0.13938 25 A9 -0.00831 -0.03263 0.00000 0.16000 26 A10 0.00736 0.01292 -0.00050 0.16007 27 A11 0.00390 -0.00726 0.00000 0.17172 28 A12 0.01301 0.02031 0.01719 0.22305 29 A13 0.01489 -0.00261 -0.00418 0.36025 30 A14 -0.00183 0.00599 0.00019 0.36030 31 A15 -0.01306 -0.00309 0.00000 0.36030 32 A16 0.01489 -0.00261 0.00000 0.36030 33 A17 -0.00183 0.00599 0.00041 0.36058 34 A18 -0.01306 -0.00309 0.00000 0.36058 35 A19 -0.00049 -0.00659 0.00000 0.36058 36 A20 0.00017 -0.00545 0.00120 0.36152 37 A21 -0.00903 0.02640 0.00000 0.36369 38 A22 -0.00049 -0.00659 -0.00106 0.36414 39 A23 0.00017 -0.00545 0.00514 0.44977 40 A24 -0.00903 0.02640 0.01423 0.47627 41 A25 0.07506 -0.03029 0.00000 0.49973 42 A26 -0.02488 -0.05196 0.00000 0.49973 43 A27 0.00077 0.00314 0.000001000.00000 44 A28 0.07506 -0.03029 0.000001000.00000 45 A29 -0.02488 -0.05196 0.000001000.00000 46 A30 0.00077 0.00314 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.08081 -0.09276 0.000001000.00000 49 D3 0.03935 -0.00353 0.000001000.00000 50 D4 -0.08081 0.09276 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.04146 0.08922 0.000001000.00000 53 D7 -0.03935 0.00353 0.000001000.00000 54 D8 0.04146 -0.08922 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08389 -0.16647 0.000001000.00000 57 D11 0.08247 -0.07113 0.000001000.00000 58 D12 0.07246 -0.06802 0.000001000.00000 59 D13 0.07104 0.02732 0.000001000.00000 60 D14 -0.01511 -0.16315 0.000001000.00000 61 D15 -0.01653 -0.06781 0.000001000.00000 62 D16 -0.08389 0.16647 0.000001000.00000 63 D17 -0.08247 0.07113 0.000001000.00000 64 D18 -0.07246 0.06802 0.000001000.00000 65 D19 -0.07104 -0.02732 0.000001000.00000 66 D20 0.01511 0.16315 0.000001000.00000 67 D21 0.01653 0.06781 0.000001000.00000 68 D22 -0.04759 -0.03632 0.000001000.00000 69 D23 0.00867 -0.12423 0.000001000.00000 70 D24 -0.04899 0.05909 0.000001000.00000 71 D25 0.00727 -0.02883 0.000001000.00000 72 D26 0.04759 0.03632 0.000001000.00000 73 D27 -0.00867 0.12423 0.000001000.00000 74 D28 0.04899 -0.05909 0.000001000.00000 75 D29 -0.00727 0.02883 0.000001000.00000 76 D30 -0.08082 -0.10132 0.000001000.00000 77 D31 -0.08222 -0.00591 0.000001000.00000 78 D32 0.08082 0.10132 0.000001000.00000 79 D33 0.08222 0.00591 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09640 -0.00547 0.000001000.00000 82 D36 -0.04702 0.00728 0.000001000.00000 83 D37 0.09640 0.00547 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04938 0.01275 0.000001000.00000 86 D40 0.04702 -0.00728 0.000001000.00000 87 D41 -0.04938 -0.01275 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.301788128D-02 Lambda=-1.38821899D-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)= 0.03197548 RMS(Int)= 0.00069912 Iteration 2 RMS(Cart)= 0.00048645 RMS(Int)= 0.00036863 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00036863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.46587 -0.00834 0.00000 0.11620 0.11635 6.58222 R2 2.62311 -0.00408 0.00000 -0.00641 -0.00674 2.61637 R3 2.03163 -0.00134 0.00000 -0.00345 -0.00345 2.02817 R4 2.03011 -0.00211 0.00000 -0.00058 -0.00058 2.02952 R5 2.62311 -0.00408 0.00000 -0.00641 -0.00674 2.61637 R6 2.03163 -0.00134 0.00000 -0.00345 -0.00345 2.02817 R7 2.03011 -0.00211 0.00000 -0.00058 -0.00058 2.02952 R8 2.59513 0.00968 0.00000 0.00365 0.00336 2.59848 R9 2.03342 -0.00029 0.00000 0.00131 0.00131 2.03473 R10 2.59513 0.00968 0.00000 0.00365 0.00336 2.59848 R11 2.03342 -0.00029 0.00000 0.00131 0.00131 2.03473 R12 2.03057 -0.00080 0.00000 -0.00266 -0.00266 2.02790 R13 2.02760 -0.00173 0.00000 -0.00033 -0.00033 2.02728 R14 2.03057 -0.00080 0.00000 -0.00266 -0.00266 2.02790 R15 2.02760 -0.00173 0.00000 -0.00033 -0.00033 2.02728 R16 8.04362 -0.03142 0.00000 0.18067 0.18094 8.22456 A1 1.05519 -0.00523 0.00000 0.00674 0.00673 1.06192 A2 2.30216 0.00161 0.00000 -0.04054 -0.04070 2.26147 A3 1.66779 -0.00340 0.00000 -0.02168 -0.02215 1.64563 A4 2.07540 0.00406 0.00000 0.01872 0.01915 2.09455 A5 2.16592 -0.00556 0.00000 -0.01345 -0.01385 2.15207 A6 1.99388 0.00298 0.00000 0.01301 0.01142 2.00530 A7 1.05519 -0.00523 0.00000 0.00674 0.00673 1.06192 A8 2.30216 0.00161 0.00000 -0.04054 -0.04070 2.26147 A9 1.66779 -0.00340 0.00000 -0.02168 -0.02215 1.64563 A10 2.07540 0.00406 0.00000 0.01872 0.01915 2.09455 A11 2.16592 -0.00556 0.00000 -0.01345 -0.01385 2.15207 A12 1.99388 0.00298 0.00000 0.01301 0.01142 2.00530 A13 2.20637 0.00845 0.00000 0.00827 0.00795 2.21432 A14 2.03793 -0.00421 0.00000 -0.00260 -0.00262 2.03531 A15 2.03889 -0.00424 0.00000 -0.00558 -0.00559 2.03329 A16 2.20637 0.00845 0.00000 0.00827 0.00795 2.21432 A17 2.03793 -0.00421 0.00000 -0.00260 -0.00262 2.03531 A18 2.03889 -0.00424 0.00000 -0.00558 -0.00559 2.03329 A19 2.06064 0.00343 0.00000 0.01037 0.01046 2.07109 A20 2.17733 -0.00530 0.00000 -0.01499 -0.01519 2.16214 A21 2.02791 0.00231 0.00000 0.01210 0.01148 2.03939 A22 2.06064 0.00343 0.00000 0.01037 0.01046 2.07109 A23 2.17733 -0.00530 0.00000 -0.01499 -0.01519 2.16214 A24 2.02791 0.00231 0.00000 0.01210 0.01148 2.03939 A25 0.83955 -0.00180 0.00000 -0.00652 -0.00660 0.83295 A26 2.35418 -0.00145 0.00000 -0.02957 -0.02946 2.32472 A27 1.69592 -0.00186 0.00000 -0.00589 -0.00611 1.68981 A28 0.83955 -0.00180 0.00000 -0.00652 -0.00660 0.83295 A29 2.35418 -0.00145 0.00000 -0.02957 -0.02946 2.32472 A30 1.69592 -0.00186 0.00000 -0.00589 -0.00611 1.68981 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.33043 -0.00096 0.00000 -0.04609 -0.04541 1.28502 D3 -0.93691 -0.00290 0.00000 -0.00426 -0.00445 -0.94135 D4 -1.33043 0.00096 0.00000 0.04609 0.04541 -1.28502 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.87426 -0.00194 0.00000 0.04182 0.04096 0.91522 D7 0.93691 0.00290 0.00000 0.00426 0.00445 0.94135 D8 -0.87426 0.00194 0.00000 -0.04182 -0.04096 -0.91522 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.33887 0.00785 0.00000 -0.03953 -0.03939 -1.37826 D11 1.79899 0.00495 0.00000 -0.01012 -0.01010 1.78889 D12 2.77431 0.00868 0.00000 0.01234 0.01273 2.78704 D13 -0.37101 0.00578 0.00000 0.04174 0.04201 -0.32900 D14 -0.01999 0.00280 0.00000 -0.05454 -0.05472 -0.07471 D15 3.11787 -0.00010 0.00000 -0.02514 -0.02544 3.09243 D16 1.33887 -0.00785 0.00000 0.03953 0.03939 1.37826 D17 -1.79899 -0.00495 0.00000 0.01012 0.01010 -1.78889 D18 -2.77431 -0.00868 0.00000 -0.01234 -0.01273 -2.78704 D19 0.37101 -0.00578 0.00000 -0.04174 -0.04201 0.32900 D20 0.01999 -0.00280 0.00000 0.05454 0.05472 0.07471 D21 -3.11787 0.00010 0.00000 0.02514 0.02544 -3.09243 D22 2.91981 0.00574 0.00000 0.01442 0.01479 2.93460 D23 -0.01485 0.00280 0.00000 -0.03136 -0.03136 -0.04621 D24 -0.22551 0.00284 0.00000 0.04384 0.04405 -0.18147 D25 3.12301 -0.00010 0.00000 -0.00194 -0.00211 3.12091 D26 -2.91981 -0.00574 0.00000 -0.01442 -0.01479 -2.93460 D27 0.01485 -0.00280 0.00000 0.03136 0.03136 0.04621 D28 0.22551 -0.00284 0.00000 -0.04384 -0.04405 0.18147 D29 -3.12301 0.00010 0.00000 0.00194 0.00211 -3.12091 D30 -1.15400 0.00131 0.00000 -0.03277 -0.03264 -1.18665 D31 1.98385 -0.00159 0.00000 -0.00335 -0.00339 1.98047 D32 1.15400 -0.00131 0.00000 0.03277 0.03264 1.18665 D33 -1.98385 0.00159 0.00000 0.00335 0.00339 -1.98047 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.57226 -0.00525 0.00000 -0.03742 -0.03710 1.53515 D36 -0.85132 -0.00472 0.00000 -0.01177 -0.01179 -0.86311 D37 -1.57226 0.00525 0.00000 0.03742 0.03710 -1.53515 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.71801 0.00054 0.00000 0.02565 0.02532 0.74333 D40 0.85132 0.00472 0.00000 0.01177 0.01179 0.86311 D41 -0.71801 -0.00054 0.00000 -0.02565 -0.02532 -0.74333 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031420 0.000450 NO RMS Force 0.005280 0.000300 NO Maximum Displacement 0.104253 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy= 5.563250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585728 0.582392 -0.756871 2 6 0 -0.585728 -0.582392 2.309622 3 6 0 0.774156 -0.388198 2.136699 4 6 0 -0.774156 0.388198 -0.583948 5 6 0 1.449229 0.808814 2.183882 6 6 0 -1.449229 -0.808814 -0.631130 7 1 0 0.959951 1.552743 -1.021961 8 1 0 1.284553 -0.222691 -0.886922 9 1 0 -0.959951 -1.552743 2.574713 10 1 0 -1.284553 0.222691 2.439674 11 1 0 1.369797 -1.269396 1.969196 12 1 0 -1.369797 1.269396 -0.416445 13 1 0 2.521491 0.793838 2.224131 14 1 0 0.972278 1.759215 2.325769 15 1 0 -2.521491 -0.793838 -0.671379 16 1 0 -0.972278 -1.759215 -0.773017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.483161 0.000000 3 C 3.057826 1.384522 0.000000 4 C 1.384522 3.057826 3.225211 0.000000 5 C 3.073260 2.468262 1.375059 3.575086 0.000000 6 C 2.468262 3.073260 3.575086 1.375059 4.352249 7 H 1.073264 4.248220 3.711995 2.134279 3.327199 8 H 1.073978 3.720918 3.070860 2.168701 3.243603 9 H 4.248220 1.073264 2.134279 3.711995 3.396152 10 H 3.720918 1.073978 2.168701 3.070860 2.807585 11 H 3.387524 2.100463 1.076733 3.723264 2.090778 12 H 2.100463 3.387524 3.723264 1.076733 3.862738 13 H 3.560653 3.399431 2.111405 4.348694 1.073121 14 H 3.322198 2.812609 2.164805 3.660078 1.072789 15 H 3.399431 3.560653 4.348694 2.111405 5.146613 16 H 2.812609 3.322198 3.660078 2.164805 4.604533 6 7 8 9 10 6 C 0.000000 7 H 3.396152 0.000000 8 H 2.807585 1.809908 0.000000 9 H 3.327199 5.125049 4.334715 0.000000 10 H 3.243603 4.334715 4.226690 1.809908 0.000000 11 H 3.862738 4.132731 3.043069 2.423770 3.081111 12 H 2.090778 2.423770 3.081111 4.132731 3.043069 13 H 5.146613 3.681230 3.498857 4.213049 3.854690 14 H 4.604533 3.354114 3.787724 3.842466 2.732611 15 H 1.073121 4.213049 3.854690 3.681230 3.498857 16 H 1.072789 3.842466 2.732611 3.354114 3.787724 11 12 13 14 15 11 H 0.000000 12 H 4.431943 0.000000 13 H 2.376620 4.726617 0.000000 14 H 3.075328 3.639364 1.828207 0.000000 15 H 4.726617 2.376620 6.027964 5.263781 0.000000 16 H 3.639364 3.075328 5.263781 5.075738 1.828207 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.585728 0.582392 -1.533246 2 6 0 -0.585728 -0.582392 1.533246 3 6 0 0.774156 -0.388198 1.360323 4 6 0 -0.774156 0.388198 -1.360323 5 6 0 1.449229 0.808814 1.407506 6 6 0 -1.449229 -0.808814 -1.407506 7 1 0 0.959951 1.552743 -1.798337 8 1 0 1.284553 -0.222691 -1.663298 9 1 0 -0.959951 -1.552743 1.798337 10 1 0 -1.284553 0.222691 1.663298 11 1 0 1.369797 -1.269396 1.192820 12 1 0 -1.369797 1.269396 -1.192820 13 1 0 2.521491 0.793838 1.447755 14 1 0 0.972278 1.759215 1.549393 15 1 0 -2.521491 -0.793838 -1.447755 16 1 0 -0.972278 -1.759215 -1.549393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7137744 2.2713113 1.7139824 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 262144 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 210.4411715029 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.530779306 A.U. after 10 cycles Convg = 0.8408D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122122 0.005630682 0.009286070 2 6 -0.002122122 -0.005630682 -0.009286070 3 6 -0.012842255 -0.000121295 0.012825168 4 6 0.012842255 0.000121295 -0.012825168 5 6 -0.008287070 -0.007880481 -0.028074956 6 6 0.008287070 0.007880481 0.028074956 7 1 -0.000480070 0.001108343 0.006446884 8 1 -0.005350684 -0.002185083 -0.001659252 9 1 0.000480070 -0.001108343 -0.006446884 10 1 0.005350684 0.002185083 0.001659252 11 1 0.000491086 -0.000215057 0.005621008 12 1 -0.000491086 0.000215057 -0.005621008 13 1 -0.000106744 0.003141305 -0.006163140 14 1 -0.002721186 -0.003288572 0.002770094 15 1 0.000106744 -0.003141305 0.006163140 16 1 0.002721186 0.003288572 -0.002770094 ------------------------------------------------------------------- Cartesian Forces: Max 0.028074956 RMS 0.008051038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030147972 RMS 0.004629852 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 --- 0.02137 0.00479 0.01135 -0.00199 0.02252 Eigenvalues --- 0.02353 0.02361 0.02416 0.02934 0.03138 Eigenvalues --- 0.03177 0.03249 0.03902 0.04107 0.06162 Eigenvalues --- 0.06806 0.08825 0.09557 0.10057 0.10866 Eigenvalues --- 0.11738 0.12252 0.13669 0.13969 0.15995 Eigenvalues --- 0.16002 0.17176 0.22264 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36151 0.36369 0.36413 0.45255 0.47676 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.74255 0.00837 0.00404 -0.00344 0.00837 R6 R7 R8 R9 R10 1 0.00404 -0.00344 0.00709 -0.00325 0.00709 R11 R12 R13 R14 R15 1 -0.00325 0.00448 -0.00221 0.00448 -0.00221 R16 A1 A2 A3 A4 1 -0.38194 -0.08028 -0.02282 -0.00201 0.01442 A5 A6 A7 A8 A9 1 0.02642 -0.00672 -0.08028 -0.02282 -0.00201 A10 A11 A12 A13 A14 1 0.01442 0.02642 -0.00672 0.01910 -0.00899 A15 A16 A17 A18 A19 1 -0.00947 0.01910 -0.00899 -0.00947 0.04934 A20 A21 A22 A23 A24 1 0.00793 -0.05022 0.04934 0.00793 -0.05022 A25 A26 A27 A28 A29 1 0.07666 -0.05376 -0.01256 0.07666 -0.05376 A30 D1 D2 D3 D4 1 -0.01256 0.00000 0.02893 0.05782 -0.02893 D5 D6 D7 D8 D9 1 0.00000 0.02888 -0.05782 -0.02888 0.00000 D10 D11 D12 D13 D14 1 0.05260 0.02174 0.11120 0.08034 -0.03723 D15 D16 D17 D18 D19 1 -0.06809 -0.05260 -0.02174 -0.11120 -0.08034 D20 D21 D22 D23 D24 1 0.03723 0.06809 0.01956 -0.02946 -0.01128 D25 D26 D27 D28 D29 1 -0.06030 -0.01956 0.02946 0.01128 0.06030 D30 D31 D32 D33 D34 1 -0.08538 -0.11621 0.08538 0.11621 0.00000 D35 D36 D37 D38 D39 1 -0.19697 -0.02202 0.19697 0.00000 0.17494 D40 D41 D42 1 0.02202 -0.17494 0.00000 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8999 Tangent TS vect // Eig F Eigenval 1 R1 0.65962 0.74255 0.01134 0.02137 2 R2 -0.03963 0.00837 0.00000 0.00479 3 R3 -0.00246 0.00404 0.00000 0.01135 4 R4 -0.00211 -0.00344 -0.03247 -0.00199 5 R5 -0.03963 0.00837 0.00000 0.02252 6 R6 -0.00246 0.00404 0.00491 0.02353 7 R7 -0.00211 -0.00344 0.00534 0.02361 8 R8 0.03990 0.00709 0.00000 0.02416 9 R9 -0.00002 -0.00325 0.00841 0.02934 10 R10 0.03990 0.00709 0.00000 0.03138 11 R11 -0.00002 -0.00325 0.00354 0.03177 12 R12 0.00116 0.00448 0.00000 0.03249 13 R13 0.00079 -0.00221 0.00507 0.03902 14 R14 0.00116 0.00448 0.00000 0.04107 15 R15 0.00079 -0.00221 0.00000 0.06162 16 R16 -0.62166 -0.38194 -0.00964 0.06806 17 A1 -0.10151 -0.08028 -0.00601 0.08825 18 A2 0.03610 -0.02282 0.00000 0.09557 19 A3 -0.00970 -0.00201 0.00000 0.10057 20 A4 0.00462 0.01442 -0.00559 0.10866 21 A5 0.00148 0.02642 0.00000 0.11738 22 A6 0.01437 -0.00672 -0.00433 0.12252 23 A7 -0.10151 -0.08028 -0.00812 0.13669 24 A8 0.03610 -0.02282 0.00000 0.13969 25 A9 -0.00970 -0.00201 0.00000 0.15995 26 A10 0.00462 0.01442 -0.00036 0.16002 27 A11 0.00148 0.02642 0.00000 0.17176 28 A12 0.01437 -0.00672 0.01244 0.22264 29 A13 0.01575 0.01910 -0.00289 0.36026 30 A14 -0.00145 -0.00899 0.00013 0.36030 31 A15 -0.01430 -0.00947 0.00000 0.36030 32 A16 0.01575 0.01910 0.00000 0.36030 33 A17 -0.00145 -0.00899 0.00030 0.36058 34 A18 -0.01430 -0.00947 0.00000 0.36058 35 A19 0.00234 0.04934 0.00000 0.36058 36 A20 -0.00022 0.00793 0.00115 0.36151 37 A21 -0.00904 -0.05022 0.00000 0.36369 38 A22 0.00234 0.04934 -0.00113 0.36413 39 A23 -0.00022 0.00793 0.00516 0.45255 40 A24 -0.00904 -0.05022 0.01020 0.47676 41 A25 0.07629 0.07666 0.00000 0.49973 42 A26 -0.02865 -0.05376 0.00000 0.49973 43 A27 0.00079 -0.01256 0.000001000.00000 44 A28 0.07629 0.07666 0.000001000.00000 45 A29 -0.02865 -0.05376 0.000001000.00000 46 A30 0.00079 -0.01256 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.07683 0.02893 0.000001000.00000 49 D3 0.03975 0.05782 0.000001000.00000 50 D4 -0.07683 -0.02893 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.03709 0.02888 0.000001000.00000 53 D7 -0.03975 -0.05782 0.000001000.00000 54 D8 0.03709 -0.02888 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08182 0.05260 0.000001000.00000 57 D11 0.08224 0.02174 0.000001000.00000 58 D12 0.07428 0.11120 0.000001000.00000 59 D13 0.07470 0.08034 0.000001000.00000 60 D14 -0.01769 -0.03723 0.000001000.00000 61 D15 -0.01727 -0.06809 0.000001000.00000 62 D16 -0.08182 -0.05260 0.000001000.00000 63 D17 -0.08224 -0.02174 0.000001000.00000 64 D18 -0.07428 -0.11120 0.000001000.00000 65 D19 -0.07470 -0.08034 0.000001000.00000 66 D20 0.01769 0.03723 0.000001000.00000 67 D21 0.01727 0.06809 0.000001000.00000 68 D22 -0.04699 0.01956 0.000001000.00000 69 D23 0.00614 -0.02946 0.000001000.00000 70 D24 -0.04673 -0.01128 0.000001000.00000 71 D25 0.00639 -0.06030 0.000001000.00000 72 D26 0.04699 -0.01956 0.000001000.00000 73 D27 -0.00614 0.02946 0.000001000.00000 74 D28 0.04673 0.01128 0.000001000.00000 75 D29 -0.00639 0.06030 0.000001000.00000 76 D30 -0.08377 -0.08538 0.000001000.00000 77 D31 -0.08351 -0.11621 0.000001000.00000 78 D32 0.08377 0.08538 0.000001000.00000 79 D33 0.08351 0.11621 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09812 -0.19697 0.000001000.00000 82 D36 -0.04853 -0.02202 0.000001000.00000 83 D37 0.09812 0.19697 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04960 0.17494 0.000001000.00000 86 D40 0.04853 0.02202 0.000001000.00000 87 D41 -0.04960 -0.17494 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=2.626587095D-02 Lambda=-3.61452957D-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)= 0.02858133 RMS(Int)= 0.00538631 Iteration 2 RMS(Cart)= 0.00816248 RMS(Int)= 0.00019605 Iteration 3 RMS(Cart)= 0.00001040 RMS(Int)= 0.00019591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.58222 -0.00800 0.00000 -0.25234 -0.25220 6.33003 R2 2.61637 -0.00228 0.00000 -0.00266 -0.00280 2.61356 R3 2.02817 -0.00076 0.00000 -0.00118 -0.00118 2.02699 R4 2.02952 -0.00164 0.00000 0.00042 0.00042 2.02994 R5 2.61637 -0.00228 0.00000 -0.00266 -0.00280 2.61356 R6 2.02817 -0.00076 0.00000 -0.00118 -0.00118 2.02699 R7 2.02952 -0.00164 0.00000 0.00042 0.00042 2.02994 R8 2.59848 0.00754 0.00000 -0.00027 -0.00031 2.59818 R9 2.03473 -0.00043 0.00000 0.00082 0.00082 2.03555 R10 2.59848 0.00754 0.00000 -0.00027 -0.00031 2.59818 R11 2.03473 -0.00043 0.00000 0.00082 0.00082 2.03555 R12 2.02790 -0.00038 0.00000 -0.00129 -0.00129 2.02661 R13 2.02728 -0.00134 0.00000 0.00016 0.00016 2.02744 R14 2.02790 -0.00038 0.00000 -0.00129 -0.00129 2.02661 R15 2.02728 -0.00134 0.00000 0.00016 0.00016 2.02744 R16 8.22456 -0.03015 0.00000 0.01506 0.01506 8.23962 A1 1.06192 -0.00437 0.00000 0.01615 0.01605 1.07797 A2 2.26147 0.00138 0.00000 0.01433 0.01432 2.27579 A3 1.64563 -0.00216 0.00000 0.00089 0.00109 1.64672 A4 2.09455 0.00263 0.00000 -0.00198 -0.00225 2.09229 A5 2.15207 -0.00403 0.00000 -0.01060 -0.01089 2.14118 A6 2.00530 0.00228 0.00000 0.00202 0.00169 2.00698 A7 1.06192 -0.00437 0.00000 0.01615 0.01605 1.07797 A8 2.26147 0.00138 0.00000 0.01433 0.01432 2.27579 A9 1.64563 -0.00216 0.00000 0.00089 0.00109 1.64672 A10 2.09455 0.00263 0.00000 -0.00198 -0.00225 2.09229 A11 2.15207 -0.00403 0.00000 -0.01060 -0.01089 2.14118 A12 2.00530 0.00228 0.00000 0.00202 0.00169 2.00698 A13 2.21432 0.00628 0.00000 -0.00254 -0.00255 2.21177 A14 2.03531 -0.00316 0.00000 0.00081 0.00082 2.03613 A15 2.03329 -0.00305 0.00000 0.00173 0.00173 2.03502 A16 2.21432 0.00628 0.00000 -0.00254 -0.00255 2.21177 A17 2.03531 -0.00316 0.00000 0.00081 0.00082 2.03613 A18 2.03329 -0.00305 0.00000 0.00173 0.00173 2.03502 A19 2.07109 0.00250 0.00000 -0.01095 -0.01044 2.06065 A20 2.16214 -0.00374 0.00000 -0.00557 -0.00576 2.15638 A21 2.03939 0.00144 0.00000 0.01380 0.01328 2.05268 A22 2.07109 0.00250 0.00000 -0.01095 -0.01044 2.06065 A23 2.16214 -0.00374 0.00000 -0.00557 -0.00576 2.15638 A24 2.03939 0.00144 0.00000 0.01380 0.01328 2.05268 A25 0.83295 -0.00080 0.00000 -0.01941 -0.01920 0.81375 A26 2.32472 -0.00109 0.00000 0.01844 0.01794 2.34266 A27 1.68981 -0.00126 0.00000 0.00146 0.00114 1.69095 A28 0.83295 -0.00080 0.00000 -0.01941 -0.01920 0.81375 A29 2.32472 -0.00109 0.00000 0.01844 0.01794 2.34266 A30 1.68981 -0.00126 0.00000 0.00146 0.00114 1.69095 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.28502 -0.00001 0.00000 -0.00376 -0.00379 1.28123 D3 -0.94135 -0.00203 0.00000 -0.01821 -0.01829 -0.95965 D4 -1.28502 0.00001 0.00000 0.00376 0.00379 -1.28123 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.91522 -0.00202 0.00000 -0.01445 -0.01451 0.90071 D7 0.94135 0.00203 0.00000 0.01821 0.01829 0.95965 D8 -0.91522 0.00202 0.00000 0.01445 0.01451 -0.90071 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.37826 0.00720 0.00000 0.00388 0.00390 -1.37435 D11 1.78889 0.00414 0.00000 0.00374 0.00371 1.79260 D12 2.78704 0.00782 0.00000 -0.01925 -0.01918 2.76786 D13 -0.32900 0.00475 0.00000 -0.01939 -0.01937 -0.34837 D14 -0.07471 0.00355 0.00000 0.02664 0.02651 -0.04820 D15 3.09243 0.00048 0.00000 0.02650 0.02632 3.11875 D16 1.37826 -0.00720 0.00000 -0.00388 -0.00390 1.37435 D17 -1.78889 -0.00414 0.00000 -0.00374 -0.00371 -1.79260 D18 -2.78704 -0.00782 0.00000 0.01925 0.01918 -2.76786 D19 0.32900 -0.00475 0.00000 0.01939 0.01937 0.34837 D20 0.07471 -0.00355 0.00000 -0.02664 -0.02651 0.04820 D21 -3.09243 -0.00048 0.00000 -0.02650 -0.02632 -3.11875 D22 2.93460 0.00497 0.00000 0.00331 0.00341 2.93801 D23 -0.04621 0.00337 0.00000 0.02272 0.02276 -0.02345 D24 -0.18147 0.00191 0.00000 0.00318 0.00323 -0.17824 D25 3.12091 0.00031 0.00000 0.02259 0.02258 -3.13970 D26 -2.93460 -0.00497 0.00000 -0.00331 -0.00341 -2.93801 D27 0.04621 -0.00337 0.00000 -0.02272 -0.02276 0.02345 D28 0.18147 -0.00191 0.00000 -0.00318 -0.00323 0.17824 D29 -3.12091 -0.00031 0.00000 -0.02259 -0.02258 3.13970 D30 -1.18665 0.00164 0.00000 0.03528 0.03548 -1.15116 D31 1.98047 -0.00142 0.00000 0.03515 0.03530 2.01577 D32 1.18665 -0.00164 0.00000 -0.03528 -0.03548 1.15116 D33 -1.98047 0.00142 0.00000 -0.03515 -0.03530 -2.01577 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.53515 -0.00429 0.00000 0.05159 0.05198 1.58713 D36 -0.86311 -0.00369 0.00000 0.00216 0.00229 -0.86082 D37 -1.53515 0.00429 0.00000 -0.05159 -0.05198 -1.58713 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.74333 0.00060 0.00000 -0.04943 -0.04969 0.69364 D40 0.86311 0.00369 0.00000 -0.00216 -0.00229 0.86082 D41 -0.74333 -0.00060 0.00000 0.04943 0.04969 -0.69364 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030148 0.000450 NO RMS Force 0.004630 0.000300 NO Maximum Displacement 0.125388 0.001800 NO RMS Displacement 0.035952 0.001200 NO Predicted change in Energy=-3.570741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575690 0.567393 -0.690518 2 6 0 -0.575690 -0.567393 2.243269 3 6 0 0.787100 -0.376517 2.104835 4 6 0 -0.787100 0.376517 -0.552084 5 6 0 1.460630 0.820244 2.171594 6 6 0 -1.460630 -0.820244 -0.618843 7 1 0 0.955165 1.533345 -0.961606 8 1 0 1.264253 -0.245590 -0.827781 9 1 0 -0.955165 -1.533345 2.514357 10 1 0 -1.264253 0.245590 2.380533 11 1 0 1.385506 -1.258748 1.950354 12 1 0 -1.385506 1.258748 -0.397602 13 1 0 2.530850 0.794062 2.235378 14 1 0 0.976440 1.765481 2.323726 15 1 0 -2.530850 -0.794062 -0.682627 16 1 0 -0.976440 -1.765481 -0.770975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.349705 0.000000 3 C 2.957983 1.383038 0.000000 4 C 1.383038 2.957983 3.178739 0.000000 5 C 3.006449 2.465213 1.374896 3.559158 0.000000 6 C 2.465213 3.006449 3.559158 1.374896 4.360218 7 H 1.072638 4.126481 3.616473 2.131066 3.252837 8 H 1.074198 3.594482 2.974064 2.161266 3.189172 9 H 4.126481 1.072638 2.131066 3.616473 3.390123 10 H 3.594482 1.074198 2.161266 2.974064 2.792646 11 H 3.311313 2.100015 1.077166 3.695470 2.092080 12 H 2.100015 3.311313 3.695470 1.077166 3.859216 13 H 3.526315 3.391786 2.104272 4.353513 1.072438 14 H 3.268284 2.803192 2.161462 3.648229 1.072872 15 H 3.391786 3.526315 4.353513 2.104272 5.165701 16 H 2.803192 3.268284 3.648229 2.161462 4.613458 6 7 8 9 10 6 C 0.000000 7 H 3.390123 0.000000 8 H 2.792646 1.810539 0.000000 9 H 3.252837 5.013608 4.213552 0.000000 10 H 3.189172 4.213552 4.114350 1.810539 0.000000 11 H 3.859216 4.057152 2.959599 2.423272 3.077224 12 H 2.092080 2.423272 3.077224 4.057152 2.959599 13 H 5.165701 3.640058 3.473915 4.200827 3.837277 14 H 4.613458 3.293591 3.749565 3.827491 2.708136 15 H 1.072438 4.200827 3.837277 3.640058 3.473915 16 H 1.072872 3.827491 2.708136 3.293591 3.749565 11 12 13 14 15 11 H 0.000000 12 H 4.419185 0.000000 13 H 2.367927 4.741979 0.000000 14 H 3.074524 3.638846 1.835115 0.000000 15 H 4.741979 2.367927 6.054559 5.281145 0.000000 16 H 3.638846 3.074524 5.281145 5.085136 1.835115 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.575690 0.567393 -1.466894 2 6 0 -0.575690 -0.567393 1.466894 3 6 0 0.787100 -0.376517 1.328460 4 6 0 -0.787100 0.376517 -1.328460 5 6 0 1.460630 0.820244 1.395218 6 6 0 -1.460630 -0.820244 -1.395218 7 1 0 0.955165 1.533345 -1.737981 8 1 0 1.264253 -0.245590 -1.604157 9 1 0 -0.955165 -1.533345 1.737981 10 1 0 -1.264253 0.245590 1.604157 11 1 0 1.385506 -1.258748 1.173978 12 1 0 -1.385506 1.258748 -1.173978 13 1 0 2.530850 0.794062 1.459002 14 1 0 0.976440 1.765481 1.547351 15 1 0 -2.530850 -0.794062 -1.459002 16 1 0 -0.976440 -1.765481 -1.547351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8715076 2.3154587 1.7602102 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 262144 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 212.0345871896 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: 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) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.531184795 A.U. after 11 cycles Convg = 0.2342D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003755477 0.006642287 0.004267378 2 6 -0.003755477 -0.006642287 -0.004267378 3 6 -0.013059871 -0.001637930 0.013092413 4 6 0.013059871 0.001637930 -0.013092413 5 6 -0.010087755 -0.010266314 -0.027995249 6 6 0.010087755 0.010266314 0.027995249 7 1 -0.000045981 0.001486392 0.006146112 8 1 -0.004510543 -0.001447637 -0.000919317 9 1 0.000045981 -0.001486392 -0.006146112 10 1 0.004510543 0.001447637 0.000919317 11 1 0.000360043 0.000196472 0.005007060 12 1 -0.000360043 -0.000196472 -0.005007060 13 1 0.000690742 0.004913523 -0.006422828 14 1 -0.001698347 -0.002999437 0.001970046 15 1 -0.000690742 -0.004913523 0.006422828 16 1 0.001698347 0.002999437 -0.001970046 ------------------------------------------------------------------- Cartesian Forces: Max 0.027995249 RMS 0.008119236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031569070 RMS 0.004802846 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 --- 0.01809 0.00485 0.01117 -0.00205 0.02110 Eigenvalues --- 0.02261 0.02368 0.02416 0.02907 0.03101 Eigenvalues --- 0.03168 0.03170 0.03934 0.04092 0.06211 Eigenvalues --- 0.07083 0.08662 0.09777 0.10074 0.11118 Eigenvalues --- 0.11702 0.12195 0.13697 0.14042 0.15995 Eigenvalues --- 0.16003 0.17198 0.21928 0.36027 0.36030 Eigenvalues --- 0.36030 0.36031 0.36058 0.36058 0.36058 Eigenvalues --- 0.36153 0.36369 0.36414 0.44962 0.47633 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.71467 -0.00285 -0.00160 -0.00069 -0.00285 R6 R7 R8 R9 R10 1 -0.00160 -0.00069 -0.01241 0.00049 -0.01241 R11 R12 R13 R14 R15 1 0.00049 -0.00206 0.00260 -0.00206 0.00260 R16 A1 A2 A3 A4 1 -0.28792 -0.06349 -0.04581 0.03773 0.00220 A5 A6 A7 A8 A9 1 -0.00008 0.01715 -0.06349 -0.04581 0.03773 A10 A11 A12 A13 A14 1 0.00220 -0.00008 0.01715 -0.00673 -0.00290 A15 A16 A17 A18 A19 1 0.01059 -0.00673 -0.00290 0.01059 0.06060 A20 A21 A22 A23 A24 1 -0.00019 -0.04350 0.06060 -0.00019 -0.04350 A25 A26 A27 A28 A29 1 0.07154 -0.08642 -0.01377 0.07154 -0.08642 A30 D1 D2 D3 D4 1 -0.01377 0.00000 0.02919 -0.00484 -0.02919 D5 D6 D7 D8 D9 1 0.00000 -0.03402 0.00484 0.03402 0.00000 D10 D11 D12 D13 D14 1 0.02255 -0.02502 0.09887 0.05130 0.02441 D15 D16 D17 D18 D19 1 -0.02316 -0.02255 0.02502 -0.09887 -0.05130 D20 D21 D22 D23 D24 1 -0.02441 0.02316 0.07440 -0.03354 0.02703 D25 D26 D27 D28 D29 1 -0.08091 -0.07440 0.03354 -0.02703 0.08091 D30 D31 D32 D33 D34 1 -0.09341 -0.14078 0.09341 0.14078 0.00000 D35 D36 D37 D38 D39 1 -0.25645 -0.03127 0.25645 0.00000 0.22518 D40 D41 D42 1 0.03127 -0.22518 0.00000 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8044 Tangent TS vect // Eig F Eigenval 1 R1 0.65404 0.71467 0.01403 0.01809 2 R2 -0.04009 -0.00285 0.00000 0.00485 3 R3 -0.00270 -0.00160 0.00000 0.01117 4 R4 -0.00222 -0.00069 -0.03331 -0.00205 5 R5 -0.04009 -0.00285 0.00000 0.02110 6 R6 -0.00270 -0.00160 -0.00018 0.02261 7 R7 -0.00222 -0.00069 0.00692 0.02368 8 R8 0.04020 -0.01241 0.00000 0.02416 9 R9 0.00003 0.00049 0.00662 0.02907 10 R10 0.04020 -0.01241 0.00000 0.03101 11 R11 0.00003 0.00049 0.00717 0.03168 12 R12 0.00100 -0.00206 0.00000 0.03170 13 R13 0.00071 0.00260 0.00346 0.03934 14 R14 0.00100 -0.00206 0.00000 0.04092 15 R15 0.00071 0.00260 0.00000 0.06211 16 R16 -0.62460 -0.28792 -0.00625 0.07083 17 A1 -0.10372 -0.06349 -0.00472 0.08662 18 A2 0.03809 -0.04581 0.00000 0.09777 19 A3 -0.01269 0.03773 0.00000 0.10074 20 A4 0.00759 0.00220 -0.00485 0.11118 21 A5 0.00179 -0.00008 0.00000 0.11702 22 A6 0.01508 0.01715 -0.00539 0.12195 23 A7 -0.10372 -0.06349 -0.00826 0.13697 24 A8 0.03809 -0.04581 0.00000 0.14042 25 A9 -0.01269 0.03773 0.00000 0.15995 26 A10 0.00759 0.00220 -0.00114 0.16003 27 A11 0.00179 -0.00008 0.00000 0.17198 28 A12 0.01508 0.01715 0.01414 0.21928 29 A13 0.01777 -0.00673 -0.00219 0.36027 30 A14 -0.00236 -0.00290 0.00000 0.36030 31 A15 -0.01542 0.01059 0.00000 0.36030 32 A16 0.01777 -0.00673 -0.00116 0.36031 33 A17 -0.00236 -0.00290 0.00033 0.36058 34 A18 -0.01542 0.01059 0.00000 0.36058 35 A19 0.00044 0.06060 0.00000 0.36058 36 A20 -0.00066 -0.00019 0.00198 0.36153 37 A21 -0.00745 -0.04350 0.00000 0.36369 38 A22 0.00044 0.06060 -0.00171 0.36414 39 A23 -0.00066 -0.00019 0.00819 0.44962 40 A24 -0.00745 -0.04350 0.01022 0.47633 41 A25 0.07310 0.07154 0.00000 0.49973 42 A26 -0.02696 -0.08642 0.00000 0.49973 43 A27 0.00185 -0.01377 0.000001000.00000 44 A28 0.07310 0.07154 0.000001000.00000 45 A29 -0.02696 -0.08642 0.000001000.00000 46 A30 0.00185 -0.01377 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.07694 0.02919 0.000001000.00000 49 D3 0.03913 -0.00484 0.000001000.00000 50 D4 -0.07694 -0.02919 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.03781 -0.03402 0.000001000.00000 53 D7 -0.03913 0.00484 0.000001000.00000 54 D8 0.03781 0.03402 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08442 0.02255 0.000001000.00000 57 D11 0.08489 -0.02502 0.000001000.00000 58 D12 0.07642 0.09887 0.000001000.00000 59 D13 0.07689 0.05130 0.000001000.00000 60 D14 -0.01692 0.02441 0.000001000.00000 61 D15 -0.01646 -0.02316 0.000001000.00000 62 D16 -0.08442 -0.02255 0.000001000.00000 63 D17 -0.08489 0.02502 0.000001000.00000 64 D18 -0.07642 -0.09887 0.000001000.00000 65 D19 -0.07689 -0.05130 0.000001000.00000 66 D20 0.01692 -0.02441 0.000001000.00000 67 D21 0.01646 0.02316 0.000001000.00000 68 D22 -0.04512 0.07440 0.000001000.00000 69 D23 0.00649 -0.03354 0.000001000.00000 70 D24 -0.04482 0.02703 0.000001000.00000 71 D25 0.00679 -0.08091 0.000001000.00000 72 D26 0.04512 -0.07440 0.000001000.00000 73 D27 -0.00649 0.03354 0.000001000.00000 74 D28 0.04482 -0.02703 0.000001000.00000 75 D29 -0.00679 0.08091 0.000001000.00000 76 D30 -0.08420 -0.09341 0.000001000.00000 77 D31 -0.08390 -0.14078 0.000001000.00000 78 D32 0.08420 0.09341 0.000001000.00000 79 D33 0.08390 0.14078 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09893 -0.25645 0.000001000.00000 82 D36 -0.05084 -0.03127 0.000001000.00000 83 D37 0.09893 0.25645 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04809 0.22518 0.000001000.00000 86 D40 0.05084 0.03127 0.000001000.00000 87 D41 -0.04809 -0.22518 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=2.574094886D-02 Lambda=-3.67735648D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.144 Iteration 1 RMS(Cart)= 0.03358781 RMS(Int)= 0.00399435 Iteration 2 RMS(Cart)= 0.00611228 RMS(Int)= 0.00031891 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00031888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.33003 -0.00350 0.00000 -0.23757 -0.23730 6.09272 R2 2.61356 -0.00102 0.00000 0.00046 0.00019 2.61375 R3 2.02699 -0.00023 0.00000 0.00046 0.00046 2.02745 R4 2.02994 -0.00168 0.00000 -0.00046 -0.00046 2.02948 R5 2.61356 -0.00102 0.00000 0.00046 0.00019 2.61375 R6 2.02699 -0.00023 0.00000 0.00046 0.00046 2.02745 R7 2.02994 -0.00168 0.00000 -0.00046 -0.00046 2.02948 R8 2.59818 0.00855 0.00000 0.00503 0.00470 2.60288 R9 2.03555 -0.00068 0.00000 -0.00028 -0.00028 2.03526 R10 2.59818 0.00855 0.00000 0.00503 0.00470 2.60288 R11 2.03555 -0.00068 0.00000 -0.00028 -0.00028 2.03526 R12 2.02661 0.00019 0.00000 0.00058 0.00058 2.02719 R13 2.02744 -0.00160 0.00000 -0.00121 -0.00121 2.02623 R14 2.02661 0.00019 0.00000 0.00058 0.00058 2.02719 R15 2.02744 -0.00160 0.00000 -0.00121 -0.00121 2.02623 R16 8.23962 -0.03157 0.00000 -0.03806 -0.03788 8.20174 A1 1.07797 -0.00541 0.00000 0.00814 0.00773 1.08571 A2 2.27579 0.00221 0.00000 0.02198 0.02217 2.29796 A3 1.64672 -0.00229 0.00000 -0.01026 -0.01021 1.63651 A4 2.09229 0.00307 0.00000 0.00190 0.00183 2.09413 A5 2.14118 -0.00352 0.00000 -0.00245 -0.00249 2.13869 A6 2.00698 0.00170 0.00000 -0.00522 -0.00527 2.00172 A7 1.07797 -0.00541 0.00000 0.00814 0.00773 1.08571 A8 2.27579 0.00221 0.00000 0.02198 0.02217 2.29796 A9 1.64672 -0.00229 0.00000 -0.01026 -0.01021 1.63651 A10 2.09229 0.00307 0.00000 0.00190 0.00183 2.09413 A11 2.14118 -0.00352 0.00000 -0.00245 -0.00249 2.13869 A12 2.00698 0.00170 0.00000 -0.00522 -0.00527 2.00172 A13 2.21177 0.00662 0.00000 0.00497 0.00470 2.21647 A14 2.03613 -0.00307 0.00000 -0.00121 -0.00107 2.03506 A15 2.03502 -0.00348 0.00000 -0.00380 -0.00367 2.03136 A16 2.21177 0.00662 0.00000 0.00497 0.00470 2.21647 A17 2.03613 -0.00307 0.00000 -0.00121 -0.00107 2.03506 A18 2.03502 -0.00348 0.00000 -0.00380 -0.00367 2.03136 A19 2.06065 0.00295 0.00000 -0.01325 -0.01239 2.04826 A20 2.15638 -0.00337 0.00000 -0.00336 -0.00371 2.15267 A21 2.05268 0.00064 0.00000 0.01083 0.00976 2.06244 A22 2.06065 0.00295 0.00000 -0.01325 -0.01239 2.04826 A23 2.15638 -0.00337 0.00000 -0.00336 -0.00371 2.15267 A24 2.05268 0.00064 0.00000 0.01083 0.00976 2.06244 A25 0.81375 -0.00065 0.00000 -0.01590 -0.01586 0.79789 A26 2.34266 -0.00081 0.00000 0.02775 0.02704 2.36970 A27 1.69095 -0.00109 0.00000 0.00145 0.00107 1.69202 A28 0.81375 -0.00065 0.00000 -0.01590 -0.01586 0.79789 A29 2.34266 -0.00081 0.00000 0.02775 0.02704 2.36970 A30 1.69095 -0.00109 0.00000 0.00145 0.00107 1.69202 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.28123 0.00047 0.00000 -0.00174 -0.00174 1.27950 D3 -0.95965 -0.00121 0.00000 0.00101 0.00100 -0.95865 D4 -1.28123 -0.00047 0.00000 0.00174 0.00174 -1.27950 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.90071 -0.00168 0.00000 0.00275 0.00274 0.90345 D7 0.95965 0.00121 0.00000 -0.00101 -0.00100 0.95865 D8 -0.90071 0.00168 0.00000 -0.00275 -0.00274 -0.90345 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.37435 0.00816 0.00000 0.01755 0.01780 -1.35655 D11 1.79260 0.00482 0.00000 0.01966 0.01976 1.81236 D12 2.76786 0.00821 0.00000 -0.01072 -0.01056 2.75730 D13 -0.34837 0.00486 0.00000 -0.00861 -0.00860 -0.35697 D14 -0.04820 0.00321 0.00000 0.01155 0.01159 -0.03661 D15 3.11875 -0.00014 0.00000 0.01366 0.01355 3.13230 D16 1.37435 -0.00816 0.00000 -0.01755 -0.01780 1.35655 D17 -1.79260 -0.00482 0.00000 -0.01966 -0.01976 -1.81236 D18 -2.76786 -0.00821 0.00000 0.01072 0.01056 -2.75730 D19 0.34837 -0.00486 0.00000 0.00861 0.00860 0.35697 D20 0.04820 -0.00321 0.00000 -0.01155 -0.01159 0.03661 D21 -3.11875 0.00014 0.00000 -0.01366 -0.01355 -3.13230 D22 2.93801 0.00482 0.00000 -0.01073 -0.01032 2.92769 D23 -0.02345 0.00325 0.00000 0.02654 0.02642 0.00297 D24 -0.17824 0.00147 0.00000 -0.00866 -0.00840 -0.18663 D25 -3.13970 -0.00010 0.00000 0.02862 0.02835 -3.11135 D26 -2.93801 -0.00482 0.00000 0.01073 0.01032 -2.92769 D27 0.02345 -0.00325 0.00000 -0.02654 -0.02642 -0.00297 D28 0.17824 -0.00147 0.00000 0.00866 0.00840 0.18663 D29 3.13970 0.00010 0.00000 -0.02862 -0.02835 3.11135 D30 -1.15116 0.00142 0.00000 0.03814 0.03828 -1.11288 D31 2.01577 -0.00193 0.00000 0.04022 0.04021 2.05598 D32 1.15116 -0.00142 0.00000 -0.03814 -0.03828 1.11288 D33 -2.01577 0.00193 0.00000 -0.04022 -0.04021 -2.05598 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.58713 -0.00513 0.00000 0.06483 0.06549 1.65262 D36 -0.86082 -0.00345 0.00000 0.00361 0.00363 -0.85719 D37 -1.58713 0.00513 0.00000 -0.06483 -0.06549 -1.65262 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.69364 0.00168 0.00000 -0.06122 -0.06186 0.63178 D40 0.86082 0.00345 0.00000 -0.00361 -0.00363 0.85719 D41 -0.69364 -0.00168 0.00000 0.06122 0.06186 -0.63178 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031569 0.000450 NO RMS Force 0.004803 0.000300 NO Maximum Displacement 0.148939 0.001800 NO RMS Displacement 0.039004 0.001200 NO Predicted change in Energy=-9.527756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570412 0.561510 -0.622943 2 6 0 -0.570412 -0.561510 2.175694 3 6 0 0.794791 -0.368003 2.066855 4 6 0 -0.794791 0.368003 -0.514103 5 6 0 1.470475 0.830066 2.139448 6 6 0 -1.470475 -0.830066 -0.586696 7 1 0 0.955070 1.523471 -0.901769 8 1 0 1.260813 -0.251412 -0.748966 9 1 0 -0.955070 -1.523471 2.454521 10 1 0 -1.260813 0.251412 2.301718 11 1 0 1.397886 -1.250430 1.934330 12 1 0 -1.397886 1.250430 -0.381579 13 1 0 2.538003 0.788846 2.236751 14 1 0 0.983861 1.772447 2.296962 15 1 0 -2.538003 -0.788846 -0.684000 16 1 0 -0.983861 -1.772447 -0.744210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.224131 0.000000 3 C 2.854707 1.383138 0.000000 4 C 1.383138 2.854707 3.119266 0.000000 5 C 2.917711 2.470428 1.377385 3.519413 0.000000 6 C 2.470428 2.917711 3.519413 1.377385 4.340171 7 H 1.072882 4.018087 3.523648 2.132464 3.161559 8 H 1.073954 3.464561 2.856504 2.159709 3.091357 9 H 4.018087 1.072882 2.132464 3.523648 3.394359 10 H 3.464561 1.073954 2.159709 2.856504 2.796624 11 H 3.241525 2.099301 1.077016 3.663603 2.091842 12 H 2.099301 3.241525 3.663603 1.077016 3.841846 13 H 3.478641 3.389606 2.099036 4.341869 1.072745 14 H 3.187970 2.806747 2.161071 3.610838 1.072235 15 H 3.389606 3.478641 4.341869 2.099036 5.163393 16 H 2.806747 3.187970 3.610838 2.161071 4.594815 6 7 8 9 10 6 C 0.000000 7 H 3.394359 0.000000 8 H 2.796624 1.807495 0.000000 9 H 3.161559 4.919062 4.097633 0.000000 10 H 3.091357 4.097633 3.989749 1.807495 0.000000 11 H 3.841846 3.991751 2.866514 2.425191 3.075579 12 H 2.091842 2.425191 3.075579 3.991751 2.866514 13 H 5.163393 3.591053 3.409964 4.194733 3.837194 14 H 4.594815 3.208535 3.667477 3.827186 2.711482 15 H 1.072745 4.194733 3.837194 3.591053 3.409964 16 H 1.072235 3.827186 2.711482 3.208535 3.667477 11 12 13 14 15 11 H 0.000000 12 H 4.408410 0.000000 13 H 2.355837 4.749730 0.000000 14 H 3.072573 3.622127 1.840232 0.000000 15 H 4.749730 2.355837 6.065124 5.277298 0.000000 16 H 3.622127 3.072573 5.277298 5.068228 1.840232 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.570412 0.561510 -1.399319 2 6 0 -0.570412 -0.561510 1.399319 3 6 0 0.794791 -0.368003 1.290479 4 6 0 -0.794791 0.368003 -1.290479 5 6 0 1.470475 0.830066 1.363072 6 6 0 -1.470475 -0.830066 -1.363072 7 1 0 0.955070 1.523471 -1.678145 8 1 0 1.260813 -0.251412 -1.525342 9 1 0 -0.955070 -1.523471 1.678145 10 1 0 -1.260813 0.251412 1.525342 11 1 0 1.397886 -1.250430 1.157954 12 1 0 -1.397886 1.250430 -1.157954 13 1 0 2.538003 0.788846 1.460375 14 1 0 0.983861 1.772447 1.520586 15 1 0 -2.538003 -0.788846 -1.460375 16 1 0 -0.983861 -1.772447 -1.520586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0124591 2.3869115 1.8181311 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 262144 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 213.8666029663 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: 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) (AU) (AG) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.532010175 A.U. after 11 cycles Convg = 0.2029D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005067042 0.007764087 0.000920462 2 6 -0.005067042 -0.007764087 -0.000920462 3 6 -0.013272564 -0.001983912 0.014997910 4 6 0.013272564 0.001983912 -0.014997910 5 6 -0.013456439 -0.014720782 -0.026788233 6 6 0.013456439 0.014720782 0.026788233 7 1 -0.000749072 0.001588721 0.005569034 8 1 -0.004449306 -0.001593085 -0.001073660 9 1 0.000749072 -0.001588721 -0.005569034 10 1 0.004449306 0.001593085 0.001073660 11 1 0.000324002 0.000036568 0.004458656 12 1 -0.000324002 -0.000036568 -0.004458656 13 1 0.001006188 0.006416387 -0.007464377 14 1 -0.001227081 -0.002336900 0.001173924 15 1 -0.001006188 -0.006416387 0.007464377 16 1 0.001227081 0.002336900 -0.001173924 ------------------------------------------------------------------- Cartesian Forces: Max 0.026788233 RMS 0.008638674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033004715 RMS 0.004841780 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 7 8 9 10 11 Eigenvalues --- -0.00248 0.00492 0.01086 0.01810 0.01940 Eigenvalues --- 0.02205 0.02371 0.02416 0.02908 0.02970 Eigenvalues --- 0.03142 0.03158 0.03917 0.04023 0.06267 Eigenvalues --- 0.07132 0.08595 0.10006 0.10113 0.11323 Eigenvalues --- 0.11751 0.12283 0.13718 0.14111 0.15994 Eigenvalues --- 0.16002 0.17251 0.21923 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36154 0.36369 0.36417 0.44673 0.47642 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.25419 -0.00425 -0.00353 0.00145 -0.00425 R6 R7 R8 R9 R10 1 -0.00353 0.00145 0.00422 0.00140 0.00422 R11 R12 R13 R14 R15 1 0.00140 -0.00222 0.00059 -0.00222 0.00059 R16 A1 A2 A3 A4 1 0.81978 0.06469 -0.09834 -0.03997 0.01411 A5 A6 A7 A8 A9 1 -0.00508 0.01822 0.06469 -0.09834 -0.03997 A10 A11 A12 A13 A14 1 0.01411 -0.00508 0.01822 0.00271 0.00381 A15 A16 A17 A18 A19 1 -0.00866 0.00271 0.00381 -0.00866 -0.01262 A20 A21 A22 A23 A24 1 -0.00340 0.02861 -0.01262 -0.00340 0.02861 A25 A26 A27 A28 A29 1 -0.03298 -0.04564 0.00721 -0.03298 -0.04564 A30 D1 D2 D3 D4 1 0.00721 0.00000 -0.09705 -0.00078 0.09705 D5 D6 D7 D8 D9 1 0.00000 0.09627 0.00078 -0.09627 0.00000 D10 D11 D12 D13 D14 1 -0.16323 -0.06516 -0.06565 0.03242 -0.16349 D15 D16 D17 D18 D19 1 -0.06542 0.16323 0.06516 0.06565 -0.03242 D20 D21 D22 D23 D24 1 0.16349 0.06542 -0.03870 -0.11014 0.05902 D25 D26 D27 D28 D29 1 -0.01242 0.03870 0.11014 -0.05902 0.01242 D30 D31 D32 D33 D34 1 -0.08836 0.00936 0.08836 -0.00936 0.00000 D35 D36 D37 D38 D39 1 0.01064 0.00871 -0.01064 0.00000 -0.00194 D40 D41 D42 1 -0.00871 0.00194 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64554 0.25419 -0.03448 -0.00248 2 R2 -0.04086 -0.00425 0.00000 0.00492 3 R3 -0.00281 -0.00353 0.00000 0.01086 4 R4 -0.00237 0.00145 0.01358 0.01810 5 R5 -0.04086 -0.00425 0.00000 0.01940 6 R6 -0.00281 -0.00353 0.00102 0.02205 7 R7 -0.00237 0.00145 0.01388 0.02371 8 R8 0.04096 0.00422 0.00000 0.02416 9 R9 0.00001 0.00140 -0.00059 0.02908 10 R10 0.04096 0.00422 0.00000 0.02970 11 R11 0.00001 0.00140 0.00000 0.03142 12 R12 0.00097 -0.00222 0.00732 0.03158 13 R13 0.00055 0.00059 0.00294 0.03917 14 R14 0.00097 -0.00222 0.00000 0.04023 15 R15 0.00055 0.00059 0.00000 0.06267 16 R16 -0.63228 0.81978 -0.00415 0.07132 17 A1 -0.10521 0.06469 -0.00248 0.08595 18 A2 0.04004 -0.09834 0.00000 0.10006 19 A3 -0.01440 -0.03997 0.00000 0.10113 20 A4 0.01068 0.01411 -0.00527 0.11323 21 A5 0.00090 -0.00508 0.00000 0.11751 22 A6 0.01504 0.01822 -0.00683 0.12283 23 A7 -0.10521 0.06469 -0.00849 0.13718 24 A8 0.04004 -0.09834 0.00000 0.14111 25 A9 -0.01440 -0.03997 0.00000 0.15994 26 A10 0.01068 0.01411 -0.00105 0.16002 27 A11 0.00090 -0.00508 0.00000 0.17251 28 A12 0.01504 0.01822 0.01108 0.21923 29 A13 0.01990 0.00271 -0.00218 0.36026 30 A14 -0.00315 0.00381 0.00000 0.36030 31 A15 -0.01676 -0.00866 0.00000 0.36030 32 A16 0.01990 0.00271 -0.00071 0.36030 33 A17 -0.00315 0.00381 0.00029 0.36058 34 A18 -0.01676 -0.00866 0.00000 0.36058 35 A19 -0.00262 -0.01262 0.00000 0.36058 36 A20 -0.00108 -0.00340 0.00166 0.36154 37 A21 -0.00585 0.02861 0.00000 0.36369 38 A22 -0.00262 -0.01262 -0.00116 0.36417 39 A23 -0.00108 -0.00340 0.00490 0.44673 40 A24 -0.00585 0.02861 0.01030 0.47642 41 A25 0.06970 -0.03298 0.00000 0.49973 42 A26 -0.02317 -0.04564 0.00000 0.49973 43 A27 0.00256 0.00721 0.000001000.00000 44 A28 0.06970 -0.03298 0.000001000.00000 45 A29 -0.02317 -0.04564 0.000001000.00000 46 A30 0.00256 0.00721 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.07784 -0.09705 0.000001000.00000 49 D3 0.04013 -0.00078 0.000001000.00000 50 D4 -0.07784 0.09705 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.03771 0.09627 0.000001000.00000 53 D7 -0.04013 0.00078 0.000001000.00000 54 D8 0.03771 -0.09627 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08715 -0.16323 0.000001000.00000 57 D11 0.08768 -0.06516 0.000001000.00000 58 D12 0.07817 -0.06565 0.000001000.00000 59 D13 0.07869 0.03242 0.000001000.00000 60 D14 -0.01687 -0.16349 0.000001000.00000 61 D15 -0.01635 -0.06542 0.000001000.00000 62 D16 -0.08715 0.16323 0.000001000.00000 63 D17 -0.08768 0.06516 0.000001000.00000 64 D18 -0.07817 0.06565 0.000001000.00000 65 D19 -0.07869 -0.03242 0.000001000.00000 66 D20 0.01687 0.16349 0.000001000.00000 67 D21 0.01635 0.06542 0.000001000.00000 68 D22 -0.04419 -0.03870 0.000001000.00000 69 D23 0.00808 -0.11014 0.000001000.00000 70 D24 -0.04385 0.05902 0.000001000.00000 71 D25 0.00842 -0.01242 0.000001000.00000 72 D26 0.04419 0.03870 0.000001000.00000 73 D27 -0.00808 0.11014 0.000001000.00000 74 D28 0.04385 -0.05902 0.000001000.00000 75 D29 -0.00842 0.01242 0.000001000.00000 76 D30 -0.08246 -0.08836 0.000001000.00000 77 D31 -0.08212 0.00936 0.000001000.00000 78 D32 0.08246 0.08836 0.000001000.00000 79 D33 0.08212 -0.00936 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09738 0.01064 0.000001000.00000 82 D36 -0.05234 0.00871 0.000001000.00000 83 D37 0.09738 -0.01064 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04504 -0.00194 0.000001000.00000 86 D40 0.05234 -0.00871 0.000001000.00000 87 D41 -0.04504 0.00194 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.326236817D-02 Lambda=-1.42603676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03426799 RMS(Int)= 0.00067399 Iteration 2 RMS(Cart)= 0.00048742 RMS(Int)= 0.00037016 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00037016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.09272 0.00186 0.00000 0.14823 0.14845 6.24117 R2 2.61375 -0.00228 0.00000 -0.00244 -0.00284 2.61091 R3 2.02745 -0.00029 0.00000 -0.00182 -0.00182 2.02564 R4 2.02948 -0.00153 0.00000 -0.00044 -0.00044 2.02904 R5 2.61375 -0.00228 0.00000 -0.00244 -0.00284 2.61091 R6 2.02745 -0.00029 0.00000 -0.00182 -0.00182 2.02564 R7 2.02948 -0.00153 0.00000 -0.00044 -0.00044 2.02904 R8 2.60288 0.00724 0.00000 0.00377 0.00341 2.60629 R9 2.03526 -0.00040 0.00000 0.00037 0.00037 2.03564 R10 2.60288 0.00724 0.00000 0.00377 0.00341 2.60629 R11 2.03526 -0.00040 0.00000 0.00037 0.00037 2.03564 R12 2.02719 0.00008 0.00000 -0.00119 -0.00119 2.02601 R13 2.02623 -0.00132 0.00000 -0.00034 -0.00034 2.02589 R14 2.02719 0.00008 0.00000 -0.00119 -0.00119 2.02601 R15 2.02623 -0.00132 0.00000 -0.00034 -0.00034 2.02589 R16 8.20174 -0.03300 0.00000 0.17272 0.17304 8.37477 A1 1.08571 -0.00503 0.00000 0.00746 0.00731 1.09302 A2 2.29796 0.00255 0.00000 -0.04265 -0.04268 2.25528 A3 1.63651 -0.00257 0.00000 -0.01724 -0.01765 1.61886 A4 2.09413 0.00277 0.00000 0.01401 0.01436 2.10849 A5 2.13869 -0.00343 0.00000 -0.00562 -0.00600 2.13269 A6 2.00172 0.00184 0.00000 0.00986 0.00833 2.01005 A7 1.08571 -0.00503 0.00000 0.00746 0.00731 1.09302 A8 2.29796 0.00255 0.00000 -0.04265 -0.04268 2.25528 A9 1.63651 -0.00257 0.00000 -0.01724 -0.01765 1.61886 A10 2.09413 0.00277 0.00000 0.01401 0.01436 2.10849 A11 2.13869 -0.00343 0.00000 -0.00562 -0.00600 2.13269 A12 2.00172 0.00184 0.00000 0.00986 0.00833 2.01005 A13 2.21647 0.00527 0.00000 0.00666 0.00634 2.22281 A14 2.03506 -0.00244 0.00000 -0.00202 -0.00197 2.03309 A15 2.03136 -0.00275 0.00000 -0.00518 -0.00513 2.02622 A16 2.21647 0.00527 0.00000 0.00666 0.00634 2.22281 A17 2.03506 -0.00244 0.00000 -0.00202 -0.00197 2.03309 A18 2.03136 -0.00275 0.00000 -0.00518 -0.00513 2.02622 A19 2.04826 0.00283 0.00000 0.00793 0.00823 2.05649 A20 2.15267 -0.00296 0.00000 -0.00833 -0.00853 2.14414 A21 2.06244 0.00038 0.00000 0.00737 0.00675 2.06918 A22 2.04826 0.00283 0.00000 0.00793 0.00823 2.05649 A23 2.15267 -0.00296 0.00000 -0.00833 -0.00853 2.14414 A24 2.06244 0.00038 0.00000 0.00737 0.00675 2.06918 A25 0.79789 0.00041 0.00000 -0.00145 -0.00158 0.79632 A26 2.36970 -0.00077 0.00000 -0.02795 -0.02796 2.34174 A27 1.69202 -0.00141 0.00000 -0.00163 -0.00182 1.69020 A28 0.79789 0.00041 0.00000 -0.00145 -0.00158 0.79632 A29 2.36970 -0.00077 0.00000 -0.02795 -0.02796 2.34174 A30 1.69202 -0.00141 0.00000 -0.00163 -0.00182 1.69020 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.27950 0.00081 0.00000 -0.03701 -0.03639 1.24311 D3 -0.95865 -0.00101 0.00000 0.00160 0.00139 -0.95726 D4 -1.27950 -0.00081 0.00000 0.03701 0.03639 -1.24311 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.90345 -0.00182 0.00000 0.03860 0.03778 0.94123 D7 0.95865 0.00101 0.00000 -0.00160 -0.00139 0.95726 D8 -0.90345 0.00182 0.00000 -0.03860 -0.03778 -0.94123 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.35655 0.00859 0.00000 -0.03577 -0.03557 -1.39212 D11 1.81236 0.00507 0.00000 -0.01115 -0.01110 1.80126 D12 2.75730 0.00796 0.00000 0.01546 0.01585 2.77316 D13 -0.35697 0.00444 0.00000 0.04008 0.04032 -0.31665 D14 -0.03661 0.00348 0.00000 -0.04969 -0.04987 -0.08648 D15 3.13230 -0.00004 0.00000 -0.02508 -0.02540 3.10690 D16 1.35655 -0.00859 0.00000 0.03577 0.03557 1.39212 D17 -1.81236 -0.00507 0.00000 0.01115 0.01110 -1.80126 D18 -2.75730 -0.00796 0.00000 -0.01546 -0.01585 -2.77316 D19 0.35697 -0.00444 0.00000 -0.04008 -0.04032 0.31665 D20 0.03661 -0.00348 0.00000 0.04969 0.04987 0.08648 D21 -3.13230 0.00004 0.00000 0.02508 0.02540 -3.10690 D22 2.92769 0.00469 0.00000 0.01234 0.01277 2.94047 D23 0.00297 0.00325 0.00000 -0.02633 -0.02637 -0.02340 D24 -0.18663 0.00117 0.00000 0.03687 0.03712 -0.14951 D25 -3.11135 -0.00027 0.00000 -0.00180 -0.00203 -3.11338 D26 -2.92769 -0.00469 0.00000 -0.01234 -0.01277 -2.94047 D27 -0.00297 -0.00325 0.00000 0.02633 0.02637 0.02340 D28 0.18663 -0.00117 0.00000 -0.03687 -0.03712 0.14951 D29 3.11135 0.00027 0.00000 0.00180 0.00203 3.11338 D30 -1.11288 0.00120 0.00000 -0.03329 -0.03309 -1.14597 D31 2.05598 -0.00233 0.00000 -0.00875 -0.00874 2.04724 D32 1.11288 -0.00120 0.00000 0.03329 0.03309 1.14597 D33 -2.05598 0.00233 0.00000 0.00875 0.00874 -2.04724 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.65262 -0.00633 0.00000 -0.04225 -0.04185 1.61077 D36 -0.85719 -0.00322 0.00000 -0.01003 -0.01003 -0.86723 D37 -1.65262 0.00633 0.00000 0.04225 0.04185 -1.61077 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.63178 0.00312 0.00000 0.03222 0.03182 0.66360 D40 0.85719 0.00322 0.00000 0.01003 0.01003 0.86723 D41 -0.63178 -0.00312 0.00000 -0.03222 -0.03182 -0.66360 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033005 0.000450 NO RMS Force 0.004842 0.000300 NO Maximum Displacement 0.102581 0.001800 NO RMS Displacement 0.034166 0.001200 NO Predicted change in Energy= 5.274047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556158 0.558456 -0.674744 2 6 0 -0.556158 -0.558456 2.227495 3 6 0 0.805525 -0.360673 2.102552 4 6 0 -0.805525 0.360673 -0.549800 5 6 0 1.489115 0.834025 2.189533 6 6 0 -1.489115 -0.834025 -0.636782 7 1 0 0.950152 1.523810 -0.923491 8 1 0 1.245189 -0.257804 -0.783509 9 1 0 -0.950152 -1.523810 2.476242 10 1 0 -1.245189 0.257804 2.336260 11 1 0 1.408529 -1.242693 1.965389 12 1 0 -1.408529 1.242693 -0.412638 13 1 0 2.558384 0.795056 2.257206 14 1 0 0.999315 1.773839 2.351245 15 1 0 -2.558384 -0.795056 -0.704455 16 1 0 -0.999315 -1.773839 -0.798494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.302685 0.000000 3 C 2.936043 1.381633 0.000000 4 C 1.381633 2.936043 3.186031 0.000000 5 C 3.024967 2.474589 1.379190 3.604634 0.000000 6 C 2.474589 3.024967 3.604634 1.379190 4.431738 7 H 1.071921 4.066142 3.567790 2.138909 3.233760 8 H 1.073720 3.521560 2.921170 2.154661 3.176566 9 H 4.066142 1.071921 2.138909 3.567790 3.404646 10 H 3.521560 1.073720 2.154661 2.921170 2.798210 11 H 3.307714 2.096873 1.077212 3.714700 2.090332 12 H 2.096873 3.307714 3.714700 1.077212 3.915948 13 H 3.558260 3.396064 2.105265 4.402710 1.072116 14 H 3.290920 2.806139 2.157672 3.697371 1.072057 15 H 3.396064 3.558260 4.402710 2.105265 5.235582 16 H 2.806139 3.290920 3.697371 2.157672 4.682046 6 7 8 9 10 6 C 0.000000 7 H 3.404646 0.000000 8 H 2.798210 1.811295 0.000000 9 H 3.233760 4.945434 4.128955 0.000000 10 H 3.176566 4.128955 4.025021 1.811295 0.000000 11 H 3.915948 4.026074 2.924573 2.429686 3.071035 12 H 2.090332 2.429686 3.071035 4.026074 2.924573 13 H 5.235582 3.637901 3.475477 4.211287 3.842142 14 H 4.682046 3.284635 3.743623 3.832824 2.708577 15 H 1.072116 4.211287 3.842142 3.637901 3.475477 16 H 1.072057 3.832824 2.708577 3.284635 3.743623 11 12 13 14 15 11 H 0.000000 12 H 4.446119 0.000000 13 H 2.357911 4.802587 0.000000 14 H 3.068519 3.703901 1.843246 0.000000 15 H 4.802587 2.357911 6.122190 5.347313 0.000000 16 H 3.703901 3.068519 5.347313 5.147952 1.843246 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.556158 0.558456 -1.451119 2 6 0 -0.556158 -0.558456 1.451119 3 6 0 0.805525 -0.360673 1.326176 4 6 0 -0.805525 0.360673 -1.326176 5 6 0 1.489115 0.834025 1.413157 6 6 0 -1.489115 -0.834025 -1.413157 7 1 0 0.950152 1.523810 -1.699866 8 1 0 1.245189 -0.257804 -1.559885 9 1 0 -0.950152 -1.523810 1.699866 10 1 0 -1.245189 0.257804 1.559885 11 1 0 1.408529 -1.242693 1.189014 12 1 0 -1.408529 1.242693 -1.189014 13 1 0 2.558384 0.795056 1.480830 14 1 0 0.999315 1.773839 1.574870 15 1 0 -2.558384 -0.795056 -1.480830 16 1 0 -0.999315 -1.773839 -1.574870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9715680 2.2713656 1.7450076 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 262144 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 211.8092910492 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: 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) (AU) (AG) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.526690547 A.U. after 10 cycles Convg = 0.4602D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005288569 0.004196470 0.004399364 2 6 -0.005288569 -0.004196470 -0.004399364 3 6 -0.009221469 -0.003003431 0.015449056 4 6 0.009221469 0.003003431 -0.015449056 5 6 -0.015516022 -0.014620841 -0.028074126 6 6 0.015516022 0.014620841 0.028074126 7 1 -0.001397083 0.001614893 0.004842394 8 1 -0.003636428 -0.001197814 -0.002026510 9 1 0.001397083 -0.001614893 -0.004842394 10 1 0.003636428 0.001197814 0.002026510 11 1 0.000220477 -0.000068114 0.003789276 12 1 -0.000220477 0.000068114 -0.003789276 13 1 0.000662839 0.005914765 -0.005941007 14 1 -0.000436894 -0.001597476 0.001472418 15 1 -0.000662839 -0.005914765 0.005941007 16 1 0.000436894 0.001597476 -0.001472418 ------------------------------------------------------------------- Cartesian Forces: Max 0.028074126 RMS 0.008605113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031960453 RMS 0.004423019 Search for a saddle point. Step number 12 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 12 Eigenvalues --- -0.00132 0.00483 0.01118 0.01901 0.02045 Eigenvalues --- 0.02205 0.02363 0.02417 0.02868 0.03047 Eigenvalues --- 0.03232 0.03295 0.03974 0.04183 0.06152 Eigenvalues --- 0.07115 0.08471 0.09814 0.10028 0.11337 Eigenvalues --- 0.11761 0.12218 0.13788 0.14107 0.15980 Eigenvalues --- 0.15990 0.17251 0.21856 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36153 0.36369 0.36417 0.45017 0.47690 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.23584 -0.00604 -0.00362 0.00082 -0.00604 R6 R7 R8 R9 R10 1 -0.00362 0.00082 0.00307 0.00156 0.00307 R11 R12 R13 R14 R15 1 0.00156 -0.00242 0.00079 -0.00242 0.00079 R16 A1 A2 A3 A4 1 0.82615 0.06639 -0.12012 -0.04058 0.00918 A5 A6 A7 A8 A9 1 -0.00171 0.01998 0.06639 -0.12012 -0.04058 A10 A11 A12 A13 A14 1 0.00918 -0.00171 0.01998 0.00111 0.00129 A15 A16 A17 A18 A19 1 -0.00590 0.00111 0.00129 -0.00590 -0.00841 A20 A21 A22 A23 A24 1 0.00240 0.01874 -0.00841 0.00240 0.01874 A25 A26 A27 A28 A29 1 -0.03540 -0.04932 0.01081 -0.03540 -0.04932 A30 D1 D2 D3 D4 1 0.01081 0.00000 -0.09002 0.00203 0.09002 D5 D6 D7 D8 D9 1 0.00000 0.09205 -0.00203 -0.09205 0.00000 D10 D11 D12 D13 D14 1 -0.15850 -0.07332 -0.03881 0.04637 -0.16053 D15 D16 D17 D18 D19 1 -0.07535 0.15850 0.07332 0.03881 -0.04637 D20 D21 D22 D23 D24 1 0.16053 0.07535 -0.02117 -0.10683 0.06354 D25 D26 D27 D28 D29 1 -0.02212 0.02117 0.10683 -0.06354 0.02212 D30 D31 D32 D33 D34 1 -0.08130 0.00341 0.08130 -0.00341 0.00000 D35 D36 D37 D38 D39 1 0.00012 0.01477 -0.00012 0.00000 0.01466 D40 D41 D42 1 -0.01477 -0.01466 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.65580 0.23584 -0.03357 -0.00132 2 R2 -0.04083 -0.00604 0.00000 0.00483 3 R3 -0.00294 -0.00362 0.00000 0.01118 4 R4 -0.00241 0.00082 0.01217 0.01901 5 R5 -0.04083 -0.00604 0.00000 0.02045 6 R6 -0.00294 -0.00362 -0.00263 0.02205 7 R7 -0.00241 0.00082 0.01177 0.02363 8 R8 0.04123 0.00307 0.00000 0.02417 9 R9 0.00004 0.00156 -0.00266 0.02868 10 R10 0.04123 0.00307 0.00000 0.03047 11 R11 0.00004 0.00156 0.00658 0.03232 12 R12 0.00089 -0.00242 0.00000 0.03295 13 R13 0.00052 0.00079 0.00385 0.03974 14 R14 0.00089 -0.00242 0.00000 0.04183 15 R15 0.00052 0.00079 0.00000 0.06152 16 R16 -0.61936 0.82615 -0.00325 0.07115 17 A1 -0.10630 0.06639 -0.00368 0.08471 18 A2 0.03942 -0.12012 0.00000 0.09814 19 A3 -0.01528 -0.04058 0.00000 0.10028 20 A4 0.00763 0.00918 -0.00344 0.11337 21 A5 -0.00109 -0.00171 0.00000 0.11761 22 A6 0.01608 0.01998 -0.00525 0.12218 23 A7 -0.10630 0.06639 -0.00501 0.13788 24 A8 0.03942 -0.12012 0.00000 0.14107 25 A9 -0.01528 -0.04058 0.00000 0.15980 26 A10 0.00763 0.00918 -0.00051 0.15990 27 A11 -0.00109 -0.00171 0.00000 0.17251 28 A12 0.01608 0.01998 0.00831 0.21856 29 A13 0.02052 0.00111 -0.00170 0.36026 30 A14 -0.00284 0.00129 0.00000 0.36030 31 A15 -0.01776 -0.00590 0.00000 0.36030 32 A16 0.02052 0.00111 -0.00049 0.36030 33 A17 -0.00284 0.00129 0.00020 0.36058 34 A18 -0.01776 -0.00590 0.00000 0.36058 35 A19 -0.00010 -0.00841 0.00000 0.36058 36 A20 -0.00149 0.00240 0.00129 0.36153 37 A21 -0.00583 0.01874 0.00000 0.36369 38 A22 -0.00010 -0.00841 -0.00088 0.36417 39 A23 -0.00149 0.00240 0.00382 0.45017 40 A24 -0.00583 0.01874 0.00762 0.47690 41 A25 0.07154 -0.03540 0.00000 0.49973 42 A26 -0.02717 -0.04932 0.00000 0.49973 43 A27 0.00244 0.01081 0.000001000.00000 44 A28 0.07154 -0.03540 0.000001000.00000 45 A29 -0.02717 -0.04932 0.000001000.00000 46 A30 0.00244 0.01081 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.07348 -0.09002 0.000001000.00000 49 D3 0.04040 0.00203 0.000001000.00000 50 D4 -0.07348 0.09002 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.03308 0.09205 0.000001000.00000 53 D7 -0.04040 -0.00203 0.000001000.00000 54 D8 0.03308 -0.09205 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08426 -0.15850 0.000001000.00000 57 D11 0.08687 -0.07332 0.000001000.00000 58 D12 0.07992 -0.03881 0.000001000.00000 59 D13 0.08253 0.04637 0.000001000.00000 60 D14 -0.02032 -0.16053 0.000001000.00000 61 D15 -0.01771 -0.07535 0.000001000.00000 62 D16 -0.08426 0.15850 0.000001000.00000 63 D17 -0.08687 0.07332 0.000001000.00000 64 D18 -0.07992 0.03881 0.000001000.00000 65 D19 -0.08253 -0.04637 0.000001000.00000 66 D20 0.02032 0.16053 0.000001000.00000 67 D21 0.01771 0.07535 0.000001000.00000 68 D22 -0.04378 -0.02117 0.000001000.00000 69 D23 0.00575 -0.10683 0.000001000.00000 70 D24 -0.04155 0.06354 0.000001000.00000 71 D25 0.00797 -0.02212 0.000001000.00000 72 D26 0.04378 0.02117 0.000001000.00000 73 D27 -0.00575 0.10683 0.000001000.00000 74 D28 0.04155 -0.06354 0.000001000.00000 75 D29 -0.00797 0.02212 0.000001000.00000 76 D30 -0.08573 -0.08130 0.000001000.00000 77 D31 -0.08350 0.00341 0.000001000.00000 78 D32 0.08573 0.08130 0.000001000.00000 79 D33 0.08350 -0.00341 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.09983 0.00012 0.000001000.00000 82 D36 -0.05333 0.01477 0.000001000.00000 83 D37 0.09983 -0.00012 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04650 0.01466 0.000001000.00000 86 D40 0.05333 -0.01477 0.000001000.00000 87 D41 -0.04650 -0.01466 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.291414638D-02 Lambda=-1.16189079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03317514 RMS(Int)= 0.00068320 Iteration 2 RMS(Cart)= 0.00052225 RMS(Int)= 0.00040133 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00040132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.24117 -0.00010 0.00000 0.13283 0.13307 6.37424 R2 2.61091 -0.00160 0.00000 -0.00258 -0.00296 2.60795 R3 2.02564 -0.00018 0.00000 -0.00177 -0.00177 2.02386 R4 2.02904 -0.00122 0.00000 -0.00039 -0.00039 2.02864 R5 2.61091 -0.00160 0.00000 -0.00258 -0.00296 2.60795 R6 2.02564 -0.00018 0.00000 -0.00177 -0.00177 2.02386 R7 2.02904 -0.00122 0.00000 -0.00039 -0.00039 2.02864 R8 2.60629 0.00542 0.00000 0.00260 0.00226 2.60855 R9 2.03564 -0.00030 0.00000 0.00051 0.00051 2.03614 R10 2.60629 0.00542 0.00000 0.00260 0.00226 2.60855 R11 2.03564 -0.00030 0.00000 0.00051 0.00051 2.03614 R12 2.02601 0.00007 0.00000 -0.00126 -0.00126 2.02475 R13 2.02589 -0.00098 0.00000 -0.00005 -0.00005 2.02585 R14 2.02601 0.00007 0.00000 -0.00126 -0.00126 2.02475 R15 2.02589 -0.00098 0.00000 -0.00005 -0.00005 2.02585 R16 8.37477 -0.03196 0.00000 0.17917 0.17943 8.55420 A1 1.09302 -0.00428 0.00000 0.00965 0.00951 1.10253 A2 2.25528 0.00215 0.00000 -0.05000 -0.05004 2.20524 A3 1.61886 -0.00158 0.00000 -0.01629 -0.01671 1.60215 A4 2.10849 0.00167 0.00000 0.00969 0.00992 2.11841 A5 2.13269 -0.00249 0.00000 -0.00328 -0.00371 2.12898 A6 2.01005 0.00152 0.00000 0.00958 0.00788 2.01793 A7 1.09302 -0.00428 0.00000 0.00965 0.00951 1.10253 A8 2.25528 0.00215 0.00000 -0.05000 -0.05004 2.20524 A9 1.61886 -0.00158 0.00000 -0.01629 -0.01671 1.60215 A10 2.10849 0.00167 0.00000 0.00969 0.00992 2.11841 A11 2.13269 -0.00249 0.00000 -0.00328 -0.00371 2.12898 A12 2.01005 0.00152 0.00000 0.00958 0.00788 2.01793 A13 2.22281 0.00398 0.00000 0.00464 0.00439 2.22720 A14 2.03309 -0.00195 0.00000 -0.00211 -0.00205 2.03104 A15 2.02622 -0.00188 0.00000 -0.00329 -0.00323 2.02299 A16 2.22281 0.00398 0.00000 0.00464 0.00439 2.22720 A17 2.03309 -0.00195 0.00000 -0.00211 -0.00205 2.03104 A18 2.02622 -0.00188 0.00000 -0.00329 -0.00323 2.02299 A19 2.05649 0.00234 0.00000 0.00921 0.00947 2.06596 A20 2.14414 -0.00202 0.00000 -0.00494 -0.00521 2.13893 A21 2.06918 -0.00022 0.00000 0.00253 0.00174 2.07092 A22 2.05649 0.00234 0.00000 0.00921 0.00947 2.06596 A23 2.14414 -0.00202 0.00000 -0.00494 -0.00521 2.13893 A24 2.06918 -0.00022 0.00000 0.00253 0.00174 2.07092 A25 0.79632 0.00084 0.00000 -0.00214 -0.00230 0.79401 A26 2.34174 -0.00052 0.00000 -0.02929 -0.02928 2.31246 A27 1.69020 -0.00096 0.00000 -0.00053 -0.00077 1.68944 A28 0.79632 0.00084 0.00000 -0.00214 -0.00230 0.79401 A29 2.34174 -0.00052 0.00000 -0.02929 -0.02928 2.31246 A30 1.69020 -0.00096 0.00000 -0.00053 -0.00077 1.68944 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.24311 0.00132 0.00000 -0.03287 -0.03224 1.21087 D3 -0.95726 -0.00065 0.00000 0.00298 0.00270 -0.95456 D4 -1.24311 -0.00132 0.00000 0.03287 0.03224 -1.21087 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.94123 -0.00197 0.00000 0.03585 0.03494 0.97616 D7 0.95726 0.00065 0.00000 -0.00298 -0.00270 0.95456 D8 -0.94123 0.00197 0.00000 -0.03585 -0.03494 -0.97616 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.39212 0.00772 0.00000 -0.03455 -0.03435 -1.42647 D11 1.80126 0.00421 0.00000 -0.01577 -0.01574 1.78552 D12 2.77316 0.00721 0.00000 0.02359 0.02397 2.79713 D13 -0.31665 0.00370 0.00000 0.04237 0.04258 -0.27407 D14 -0.08648 0.00391 0.00000 -0.04700 -0.04716 -0.13364 D15 3.10690 0.00041 0.00000 -0.02822 -0.02855 3.07835 D16 1.39212 -0.00772 0.00000 0.03455 0.03435 1.42647 D17 -1.80126 -0.00421 0.00000 0.01577 0.01574 -1.78552 D18 -2.77316 -0.00721 0.00000 -0.02359 -0.02397 -2.79713 D19 0.31665 -0.00370 0.00000 -0.04237 -0.04258 0.27407 D20 0.08648 -0.00391 0.00000 0.04700 0.04716 0.13364 D21 -3.10690 -0.00041 0.00000 0.02822 0.02855 -3.07835 D22 2.94047 0.00411 0.00000 0.01928 0.01975 2.96021 D23 -0.02340 0.00346 0.00000 -0.02582 -0.02587 -0.04926 D24 -0.14951 0.00062 0.00000 0.03797 0.03825 -0.11126 D25 -3.11338 -0.00004 0.00000 -0.00713 -0.00736 -3.12074 D26 -2.94047 -0.00411 0.00000 -0.01928 -0.01975 -2.96021 D27 0.02340 -0.00346 0.00000 0.02582 0.02587 0.04926 D28 0.14951 -0.00062 0.00000 -0.03797 -0.03825 0.11126 D29 3.11338 0.00004 0.00000 0.00713 0.00736 3.12074 D30 -1.14597 0.00140 0.00000 -0.02922 -0.02901 -1.17498 D31 2.04724 -0.00209 0.00000 -0.01053 -0.01050 2.03673 D32 1.14597 -0.00140 0.00000 0.02922 0.02901 1.17498 D33 -2.04724 0.00209 0.00000 0.01053 0.01050 -2.03673 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.61077 -0.00542 0.00000 -0.04356 -0.04310 1.56766 D36 -0.86723 -0.00257 0.00000 -0.00562 -0.00564 -0.87287 D37 -1.61077 0.00542 0.00000 0.04356 0.04310 -1.56766 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.66360 0.00285 0.00000 0.03795 0.03746 0.70106 D40 0.86723 0.00257 0.00000 0.00562 0.00564 0.87287 D41 -0.66360 -0.00285 0.00000 -0.03795 -0.03746 -0.70106 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031960 0.000450 NO RMS Force 0.004423 0.000300 NO Maximum Displacement 0.100752 0.001800 NO RMS Displacement 0.033086 0.001200 NO Predicted change in Energy= 5.889090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541030 0.552362 -0.722502 2 6 0 -0.541030 -0.552362 2.275254 3 6 0 0.817631 -0.352606 2.138418 4 6 0 -0.817631 0.352606 -0.585667 5 6 0 1.508579 0.838011 2.240841 6 6 0 -1.508579 -0.838011 -0.688090 7 1 0 0.943546 1.521989 -0.934176 8 1 0 1.229751 -0.266072 -0.813381 9 1 0 -0.943546 -1.521989 2.486927 10 1 0 -1.229751 0.266072 2.366132 11 1 0 1.418909 -1.234940 1.993793 12 1 0 -1.418909 1.234940 -0.441041 13 1 0 2.578906 0.804095 2.276288 14 1 0 1.018300 1.777199 2.404561 15 1 0 -2.578906 -0.804095 -0.723537 16 1 0 -1.018300 -1.777199 -0.851810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.373100 0.000000 3 C 3.013360 1.380067 0.000000 4 C 1.380067 3.013360 3.254541 0.000000 5 C 3.130360 2.476936 1.380386 3.692697 0.000000 6 C 2.476936 3.130360 3.692697 1.380386 4.526690 7 H 1.070982 4.099675 3.601499 2.142583 3.296638 8 H 1.073513 3.571735 2.981685 2.150904 3.259603 9 H 4.099675 1.070982 2.142583 3.601499 3.412195 10 H 3.571735 1.073513 2.150904 2.981685 2.800225 11 H 3.367993 2.094395 1.077481 3.765105 2.089545 12 H 2.094395 3.367993 3.765105 1.077481 3.990016 13 H 3.634426 3.402054 2.111648 4.464425 1.071451 14 H 3.392129 2.806258 2.155729 3.787027 1.072032 15 H 3.402054 3.634426 4.464425 2.111648 5.309574 16 H 2.806258 3.392129 3.787027 2.155729 4.773775 6 7 8 9 10 6 C 0.000000 7 H 3.412195 0.000000 8 H 2.800225 1.814846 0.000000 9 H 3.296638 4.952865 4.146394 0.000000 10 H 3.259603 4.146394 4.054828 1.814846 0.000000 11 H 3.990016 4.049645 2.975686 2.430385 3.067095 12 H 2.089545 2.430385 3.067095 4.049645 2.975686 13 H 5.309574 3.673806 3.537164 4.226429 3.847520 14 H 4.773775 3.349311 3.817698 3.839306 2.709007 15 H 1.071451 4.226429 3.847520 3.673806 3.537164 16 H 1.072032 3.839306 2.709007 3.349311 3.817698 11 12 13 14 15 11 H 0.000000 12 H 4.481287 0.000000 13 H 2.362851 4.853043 0.000000 14 H 3.066301 3.785695 1.843603 0.000000 15 H 4.853043 2.362851 6.179664 5.421067 0.000000 16 H 3.785695 3.066301 5.421067 5.233110 1.843603 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.541030 0.552362 -1.498878 2 6 0 -0.541030 -0.552362 1.498878 3 6 0 0.817631 -0.352606 1.362042 4 6 0 -0.817631 0.352606 -1.362042 5 6 0 1.508579 0.838011 1.464465 6 6 0 -1.508579 -0.838011 -1.464465 7 1 0 0.943546 1.521989 -1.710551 8 1 0 1.229751 -0.266072 -1.589757 9 1 0 -0.943546 -1.521989 1.710551 10 1 0 -1.229751 0.266072 1.589757 11 1 0 1.418909 -1.234940 1.217417 12 1 0 -1.418909 1.234940 -1.217417 13 1 0 2.578906 0.804095 1.499913 14 1 0 1.018300 1.777199 1.628186 15 1 0 -2.578906 -0.804095 -1.499913 16 1 0 -1.018300 -1.777199 -1.628186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9524633 2.1617852 1.6771968 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 262144 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 209.9334055899 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: 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) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.520858078 A.U. after 11 cycles Convg = 0.2402D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005745144 0.001720550 0.007391660 2 6 -0.005745144 -0.001720550 -0.007391660 3 6 -0.005729471 -0.003956127 0.015956076 4 6 0.005729471 0.003956127 -0.015956076 5 6 -0.016784977 -0.013592651 -0.029564172 6 6 0.016784977 0.013592651 0.029564172 7 1 -0.001707792 0.001633354 0.003867492 8 1 -0.003005533 -0.000887803 -0.003157879 9 1 0.001707792 -0.001633354 -0.003867492 10 1 0.003005533 0.000887803 0.003157879 11 1 0.000177952 -0.000023590 0.003305549 12 1 -0.000177952 0.000023590 -0.003305549 13 1 0.000533826 0.005060922 -0.004385370 14 1 -0.000061996 -0.001208647 0.001991238 15 1 -0.000533826 -0.005060922 0.004385370 16 1 0.000061996 0.001208647 -0.001991238 ------------------------------------------------------------------- Cartesian Forces: Max 0.029564172 RMS 0.008746588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030653705 RMS 0.004073307 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.00252 0.00474 0.01147 0.01869 0.02160 Eigenvalues --- 0.02294 0.02319 0.02419 0.02853 0.03128 Eigenvalues --- 0.03391 0.03428 0.04025 0.04391 0.06066 Eigenvalues --- 0.07075 0.08501 0.09651 0.09965 0.11348 Eigenvalues --- 0.11750 0.12137 0.13819 0.14107 0.15963 Eigenvalues --- 0.15975 0.17254 0.21775 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36152 0.36369 0.36416 0.45325 0.47744 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.28326 -0.00421 -0.00174 0.00022 -0.00421 R6 R7 R8 R9 R10 1 -0.00174 0.00022 0.00123 0.00046 0.00123 R11 R12 R13 R14 R15 1 0.00046 -0.00082 0.00085 -0.00082 0.00085 R16 A1 A2 A3 A4 1 0.83384 0.06754 -0.13811 -0.02835 0.00478 A5 A6 A7 A8 A9 1 -0.00138 0.01724 0.06754 -0.13811 -0.02835 A10 A11 A12 A13 A14 1 0.00478 -0.00138 0.01724 -0.00124 0.00206 A15 A16 A17 A18 A19 1 -0.00466 -0.00124 0.00206 -0.00466 -0.00876 A20 A21 A22 A23 A24 1 0.00147 0.01454 -0.00876 0.00147 0.01454 A25 A26 A27 A28 A29 1 -0.03012 -0.05178 0.02046 -0.03012 -0.05178 A30 D1 D2 D3 D4 1 0.02046 0.00000 -0.08271 -0.00626 0.08271 D5 D6 D7 D8 D9 1 0.00000 0.07645 0.00626 -0.07645 0.00000 D10 D11 D12 D13 D14 1 -0.14989 -0.08076 -0.01182 0.05731 -0.13425 D15 D16 D17 D18 D19 1 -0.06513 0.14989 0.08076 0.01182 -0.05731 D20 D21 D22 D23 D24 1 0.13425 0.06513 -0.01227 -0.07784 0.05635 D25 D26 D27 D28 D29 1 -0.00922 0.01227 0.07784 -0.05635 0.00922 D30 D31 D32 D33 D34 1 -0.07780 -0.00918 0.07780 0.00918 0.00000 D35 D36 D37 D38 D39 1 -0.00858 -0.00177 0.00858 0.00000 0.00680 D40 D41 D42 1 0.00177 -0.00680 0.00000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.66552 0.28326 -0.03206 -0.00252 2 R2 -0.04094 -0.00421 0.00000 0.00474 3 R3 -0.00308 -0.00174 0.00000 0.01147 4 R4 -0.00244 0.00022 0.01251 0.01869 5 R5 -0.04094 -0.00421 0.00000 0.02160 6 R6 -0.00308 -0.00174 0.00880 0.02294 7 R7 -0.00244 0.00022 0.00585 0.02319 8 R8 0.04134 0.00123 0.00000 0.02419 9 R9 0.00008 0.00046 -0.00344 0.02853 10 R10 0.04134 0.00123 0.00000 0.03128 11 R11 0.00008 0.00046 -0.00332 0.03391 12 R12 0.00079 -0.00082 0.00000 0.03428 13 R13 0.00052 0.00085 0.00516 0.04025 14 R14 0.00079 -0.00082 0.00000 0.04391 15 R15 0.00052 0.00085 0.00000 0.06066 16 R16 -0.60597 0.83384 -0.00225 0.07075 17 A1 -0.10740 0.06754 0.00392 0.08501 18 A2 0.03821 -0.13811 0.00000 0.09651 19 A3 -0.01629 -0.02835 0.00000 0.09965 20 A4 0.00398 0.00478 -0.00231 0.11348 21 A5 -0.00302 -0.00138 0.00000 0.11750 22 A6 0.01688 0.01724 -0.00343 0.12137 23 A7 -0.10740 0.06754 -0.00264 0.13819 24 A8 0.03821 -0.13811 0.00000 0.14107 25 A9 -0.01629 -0.02835 0.00000 0.15963 26 A10 0.00398 0.00478 -0.00041 0.15975 27 A11 -0.00302 -0.00138 0.00000 0.17254 28 A12 0.01688 0.01724 0.00552 0.21775 29 A13 0.02106 -0.00124 -0.00102 0.36027 30 A14 -0.00274 0.00206 0.00000 0.36030 31 A15 -0.01851 -0.00466 0.00000 0.36030 32 A16 0.02106 -0.00124 -0.00047 0.36030 33 A17 -0.00274 0.00206 0.00013 0.36058 34 A18 -0.01851 -0.00466 0.00000 0.36058 35 A19 0.00276 -0.00876 0.00000 0.36058 36 A20 -0.00159 0.00147 0.00129 0.36152 37 A21 -0.00630 0.01454 0.00000 0.36369 38 A22 0.00276 -0.00876 -0.00089 0.36416 39 A23 -0.00159 0.00147 0.00304 0.45325 40 A24 -0.00630 0.01454 0.00517 0.47744 41 A25 0.07319 -0.03012 0.00000 0.49973 42 A26 -0.03145 -0.05178 0.00000 0.49973 43 A27 0.00216 0.02046 0.000001000.00000 44 A28 0.07319 -0.03012 0.000001000.00000 45 A29 -0.03145 -0.05178 0.000001000.00000 46 A30 0.00216 0.02046 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.06902 -0.08271 0.000001000.00000 49 D3 0.04056 -0.00626 0.000001000.00000 50 D4 -0.06902 0.08271 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02846 0.07645 0.000001000.00000 53 D7 -0.04056 0.00626 0.000001000.00000 54 D8 0.02846 -0.07645 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.08184 -0.14989 0.000001000.00000 57 D11 0.08604 -0.08076 0.000001000.00000 58 D12 0.08238 -0.01182 0.000001000.00000 59 D13 0.08658 0.05731 0.000001000.00000 60 D14 -0.02364 -0.13425 0.000001000.00000 61 D15 -0.01944 -0.06513 0.000001000.00000 62 D16 -0.08184 0.14989 0.000001000.00000 63 D17 -0.08604 0.08076 0.000001000.00000 64 D18 -0.08238 0.01182 0.000001000.00000 65 D19 -0.08658 -0.05731 0.000001000.00000 66 D20 0.02364 0.13425 0.000001000.00000 67 D21 0.01944 0.06513 0.000001000.00000 68 D22 -0.04273 -0.01227 0.000001000.00000 69 D23 0.00349 -0.07784 0.000001000.00000 70 D24 -0.03908 0.05635 0.000001000.00000 71 D25 0.00714 -0.00922 0.000001000.00000 72 D26 0.04273 0.01227 0.000001000.00000 73 D27 -0.00349 0.07784 0.000001000.00000 74 D28 0.03908 -0.05635 0.000001000.00000 75 D29 -0.00714 0.00922 0.000001000.00000 76 D30 -0.08876 -0.07780 0.000001000.00000 77 D31 -0.08511 -0.00918 0.000001000.00000 78 D32 0.08876 0.07780 0.000001000.00000 79 D33 0.08511 0.00918 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.10226 -0.00858 0.000001000.00000 82 D36 -0.05399 -0.00177 0.000001000.00000 83 D37 0.10226 0.00858 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04827 0.00680 0.000001000.00000 86 D40 0.05399 0.00177 0.000001000.00000 87 D41 -0.04827 -0.00680 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.082273668D-02 Lambda=-1.04160099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03735236 RMS(Int)= 0.00063448 Iteration 2 RMS(Cart)= 0.00057573 RMS(Int)= 0.00033702 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00033702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.37424 -0.00084 0.00000 0.15669 0.15693 6.53116 R2 2.60795 -0.00091 0.00000 -0.00146 -0.00183 2.60612 R3 2.02386 0.00007 0.00000 -0.00094 -0.00094 2.02293 R4 2.02864 -0.00098 0.00000 -0.00048 -0.00048 2.02816 R5 2.60795 -0.00091 0.00000 -0.00146 -0.00183 2.60612 R6 2.02386 0.00007 0.00000 -0.00094 -0.00094 2.02293 R7 2.02864 -0.00098 0.00000 -0.00048 -0.00048 2.02816 R8 2.60855 0.00388 0.00000 0.00137 0.00104 2.60959 R9 2.03614 -0.00033 0.00000 0.00011 0.00011 2.03625 R10 2.60855 0.00388 0.00000 0.00137 0.00104 2.60959 R11 2.03614 -0.00033 0.00000 0.00011 0.00011 2.03625 R12 2.02475 0.00023 0.00000 -0.00059 -0.00059 2.02416 R13 2.02585 -0.00073 0.00000 0.00012 0.00012 2.02596 R14 2.02475 0.00023 0.00000 -0.00059 -0.00059 2.02416 R15 2.02585 -0.00073 0.00000 0.00012 0.00012 2.02596 R16 8.55420 -0.03065 0.00000 0.17787 0.17811 8.73231 A1 1.10253 -0.00364 0.00000 0.01016 0.00989 1.11242 A2 2.20524 0.00204 0.00000 -0.05465 -0.05458 2.15066 A3 1.60215 -0.00064 0.00000 -0.00860 -0.00885 1.59330 A4 2.11841 0.00084 0.00000 0.00589 0.00604 2.12445 A5 2.12898 -0.00172 0.00000 -0.00315 -0.00352 2.12547 A6 2.01793 0.00117 0.00000 0.00809 0.00673 2.02466 A7 1.10253 -0.00364 0.00000 0.01016 0.00989 1.11242 A8 2.20524 0.00204 0.00000 -0.05465 -0.05458 2.15066 A9 1.60215 -0.00064 0.00000 -0.00860 -0.00885 1.59330 A10 2.11841 0.00084 0.00000 0.00589 0.00604 2.12445 A11 2.12898 -0.00172 0.00000 -0.00315 -0.00352 2.12547 A12 2.01793 0.00117 0.00000 0.00809 0.00673 2.02466 A13 2.22720 0.00279 0.00000 0.00296 0.00277 2.22997 A14 2.03104 -0.00136 0.00000 -0.00135 -0.00127 2.02977 A15 2.02299 -0.00123 0.00000 -0.00220 -0.00212 2.02087 A16 2.22720 0.00279 0.00000 0.00296 0.00277 2.22997 A17 2.03104 -0.00136 0.00000 -0.00135 -0.00127 2.02977 A18 2.02299 -0.00123 0.00000 -0.00220 -0.00212 2.02087 A19 2.06596 0.00183 0.00000 0.00839 0.00879 2.07475 A20 2.13893 -0.00136 0.00000 -0.00532 -0.00552 2.13340 A21 2.07092 -0.00049 0.00000 0.00028 -0.00026 2.07066 A22 2.06596 0.00183 0.00000 0.00839 0.00879 2.07475 A23 2.13893 -0.00136 0.00000 -0.00532 -0.00552 2.13340 A24 2.07092 -0.00049 0.00000 0.00028 -0.00026 2.07066 A25 0.79401 0.00127 0.00000 0.00175 0.00153 0.79554 A26 2.31246 -0.00028 0.00000 -0.02915 -0.02912 2.28334 A27 1.68944 -0.00068 0.00000 0.00457 0.00450 1.69393 A28 0.79401 0.00127 0.00000 0.00175 0.00153 0.79554 A29 2.31246 -0.00028 0.00000 -0.02915 -0.02912 2.28334 A30 1.68944 -0.00068 0.00000 0.00457 0.00450 1.69393 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.21087 0.00164 0.00000 -0.02794 -0.02740 1.18347 D3 -0.95456 -0.00045 0.00000 -0.00178 -0.00201 -0.95656 D4 -1.21087 -0.00164 0.00000 0.02794 0.02740 -1.18347 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.97616 -0.00210 0.00000 0.02616 0.02540 1.00156 D7 0.95456 0.00045 0.00000 0.00178 0.00201 0.95656 D8 -0.97616 0.00210 0.00000 -0.02616 -0.02540 -1.00156 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.42647 0.00702 0.00000 -0.02988 -0.02966 -1.45613 D11 1.78552 0.00357 0.00000 -0.01918 -0.01914 1.76639 D12 2.79713 0.00632 0.00000 0.03274 0.03308 2.83021 D13 -0.27407 0.00287 0.00000 0.04344 0.04361 -0.23046 D14 -0.13364 0.00445 0.00000 -0.03140 -0.03152 -0.16516 D15 3.07835 0.00100 0.00000 -0.02071 -0.02099 3.05736 D16 1.42647 -0.00702 0.00000 0.02988 0.02966 1.45613 D17 -1.78552 -0.00357 0.00000 0.01918 0.01914 -1.76639 D18 -2.79713 -0.00632 0.00000 -0.03274 -0.03308 -2.83021 D19 0.27407 -0.00287 0.00000 -0.04344 -0.04361 0.23046 D20 0.13364 -0.00445 0.00000 0.03140 0.03152 0.16516 D21 -3.07835 -0.00100 0.00000 0.02071 0.02099 -3.05736 D22 2.96021 0.00347 0.00000 0.02011 0.02053 2.98074 D23 -0.04926 0.00374 0.00000 -0.00981 -0.00985 -0.05911 D24 -0.11126 0.00004 0.00000 0.03074 0.03098 -0.08028 D25 -3.12074 0.00030 0.00000 0.00082 0.00060 -3.12014 D26 -2.96021 -0.00347 0.00000 -0.02011 -0.02053 -2.98074 D27 0.04926 -0.00374 0.00000 0.00981 0.00985 0.05911 D28 0.11126 -0.00004 0.00000 -0.03074 -0.03098 0.08028 D29 3.12074 -0.00030 0.00000 -0.00082 -0.00060 3.12014 D30 -1.17498 0.00158 0.00000 -0.02764 -0.02741 -1.20239 D31 2.03673 -0.00185 0.00000 -0.01702 -0.01696 2.01978 D32 1.17498 -0.00158 0.00000 0.02764 0.02741 1.20239 D33 -2.03673 0.00185 0.00000 0.01702 0.01696 -2.01978 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.56766 -0.00450 0.00000 -0.04420 -0.04375 1.52392 D36 -0.87287 -0.00217 0.00000 -0.01484 -0.01481 -0.88768 D37 -1.56766 0.00450 0.00000 0.04420 0.04375 -1.52392 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.70106 0.00233 0.00000 0.02936 0.02893 0.73000 D40 0.87287 0.00217 0.00000 0.01484 0.01481 0.88768 D41 -0.70106 -0.00233 0.00000 -0.02936 -0.02893 -0.73000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030654 0.000450 NO RMS Force 0.004073 0.000300 NO Maximum Displacement 0.117356 0.001800 NO RMS Displacement 0.037242 0.001200 NO Predicted change in Energy= 5.677604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526515 0.544998 -0.776682 2 6 0 -0.526515 -0.544998 2.329433 3 6 0 0.829836 -0.344932 2.180457 4 6 0 -0.829836 0.344932 -0.627706 5 6 0 1.527013 0.841843 2.292226 6 6 0 -1.527013 -0.841843 -0.739475 7 1 0 0.936280 1.518891 -0.948635 8 1 0 1.213282 -0.275674 -0.858717 9 1 0 -0.936280 -1.518891 2.501387 10 1 0 -1.213282 0.275674 2.411469 11 1 0 1.428434 -1.227490 2.025977 12 1 0 -1.428434 1.227490 -0.473225 13 1 0 2.597790 0.814303 2.296213 14 1 0 1.036430 1.779012 2.466663 15 1 0 -2.597790 -0.814303 -0.743461 16 1 0 -1.036430 -1.779012 -0.913912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.456142 0.000000 3 C 3.103007 1.379097 0.000000 4 C 1.379097 3.103007 3.334097 0.000000 5 C 3.241498 2.478244 1.380936 3.785189 0.000000 6 C 2.478244 3.241498 3.785189 1.380936 4.620940 7 H 1.070487 4.140670 3.643678 2.144841 3.363115 8 H 1.073258 3.641941 3.064051 2.147755 3.357933 9 H 4.140670 1.070487 2.144841 3.643678 3.418278 10 H 3.641941 1.073258 2.147755 3.064051 2.800712 11 H 3.436578 2.092775 1.077540 3.822868 2.088718 12 H 2.092775 3.436578 3.822868 1.077540 4.065847 13 H 3.715560 3.407358 2.117283 4.529705 1.071139 14 H 3.507434 2.804042 2.153075 3.887757 1.072094 15 H 3.407358 3.715560 4.529705 2.117283 5.382585 16 H 2.804042 3.507434 3.887757 2.153075 4.870261 6 7 8 9 10 6 C 0.000000 7 H 3.418278 0.000000 8 H 2.800712 1.818043 0.000000 9 H 3.363115 4.963593 4.178098 0.000000 10 H 3.357933 4.178098 4.109296 1.818043 0.000000 11 H 4.065847 4.078375 3.045275 2.429568 3.063784 12 H 2.088718 2.429568 3.063784 4.078375 3.045275 13 H 5.382585 3.712964 3.613654 4.239757 3.850672 14 H 4.870261 3.426654 3.912949 3.843040 2.706340 15 H 1.071139 4.239757 3.850672 3.712964 3.613654 16 H 1.072094 3.843040 2.706340 3.426654 3.912949 11 12 13 14 15 11 H 0.000000 12 H 4.520467 0.000000 13 H 2.368404 4.904181 0.000000 14 H 3.063809 3.875910 1.843248 0.000000 15 H 4.904181 2.368404 6.235866 5.498885 0.000000 16 H 3.875910 3.063809 5.498885 5.327718 1.843248 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.526515 0.544998 -1.553058 2 6 0 -0.526515 -0.544998 1.553058 3 6 0 0.829836 -0.344932 1.404081 4 6 0 -0.829836 0.344932 -1.404081 5 6 0 1.527013 0.841843 1.515850 6 6 0 -1.527013 -0.841843 -1.515850 7 1 0 0.936280 1.518891 -1.725011 8 1 0 1.213282 -0.275674 -1.635093 9 1 0 -0.936280 -1.518891 1.725011 10 1 0 -1.213282 0.275674 1.635093 11 1 0 1.428434 -1.227490 1.249601 12 1 0 -1.428434 1.227490 -1.249601 13 1 0 2.597790 0.814303 1.519837 14 1 0 1.036430 1.779012 1.690288 15 1 0 -2.597790 -0.814303 -1.519837 16 1 0 -1.036430 -1.779012 -1.690288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9239055 2.0525536 1.6076800 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 262144 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 207.9628547539 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: Initial guess 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) (AU) (AG) (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) 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.515242134 A.U. after 11 cycles Convg = 0.2291D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005552393 -0.000015321 0.009810007 2 6 -0.005552393 0.000015321 -0.009810007 3 6 -0.003145521 -0.004789098 0.015678745 4 6 0.003145521 0.004789098 -0.015678745 5 6 -0.017340082 -0.012217953 -0.029511312 6 6 0.017340082 0.012217953 0.029511312 7 1 -0.001861837 0.001439890 0.002943465 8 1 -0.002348649 -0.000677083 -0.003949831 9 1 0.001861837 -0.001439890 -0.002943465 10 1 0.002348649 0.000677083 0.003949831 11 1 0.000140495 -0.000059302 0.002734320 12 1 -0.000140495 0.000059302 -0.002734320 13 1 0.000312018 0.004216142 -0.003179204 14 1 0.000273317 -0.000824545 0.002042305 15 1 -0.000312018 -0.004216142 0.003179204 16 1 -0.000273317 0.000824545 -0.002042305 ------------------------------------------------------------------- Cartesian Forces: Max 0.029511312 RMS 0.008666934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029162077 RMS 0.003766797 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.01817 0.00464 0.01176 -0.00356 0.02269 Eigenvalues --- 0.02286 0.02388 0.02420 0.02885 0.03235 Eigenvalues --- 0.03542 0.03545 0.04091 0.04603 0.06020 Eigenvalues --- 0.07025 0.08662 0.09522 0.09936 0.11338 Eigenvalues --- 0.11692 0.12046 0.13780 0.14067 0.15951 Eigenvalues --- 0.15964 0.17254 0.21704 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36152 0.36369 0.36416 0.45670 0.47807 Eigenvalues --- 0.49973 0.499731000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.63804 0.00527 -0.00069 0.00054 0.00527 R6 R7 R8 R9 R10 1 -0.00069 0.00054 -0.01091 -0.00104 -0.01091 R11 R12 R13 R14 R15 1 -0.00104 -0.00133 0.00207 -0.00133 0.00207 R16 A1 A2 A3 A4 1 -0.30705 -0.07681 -0.05114 0.06543 -0.00234 A5 A6 A7 A8 A9 1 0.00078 0.00947 -0.07681 -0.05114 0.06543 A10 A11 A12 A13 A14 1 -0.00234 0.00078 0.00947 -0.00103 -0.00158 A15 A16 A17 A18 A19 1 0.01012 -0.00103 -0.00158 0.01012 0.06088 A20 A21 A22 A23 A24 1 -0.00505 -0.04482 0.06088 -0.00505 -0.04482 A25 A26 A27 A28 A29 1 0.05884 -0.09604 -0.01060 0.05884 -0.09604 A30 D1 D2 D3 D4 1 -0.01060 0.00000 0.02815 -0.01296 -0.02815 D5 D6 D7 D8 D9 1 0.00000 -0.04111 0.01296 0.04111 0.00000 D10 D11 D12 D13 D14 1 0.01829 -0.09976 0.11421 -0.00384 0.04664 D15 D16 D17 D18 D19 1 -0.07141 -0.01829 0.09976 -0.11421 0.00384 D20 D21 D22 D23 D24 1 -0.04664 0.07141 0.08908 -0.03634 -0.02800 D25 D26 D27 D28 D29 1 -0.15341 -0.08908 0.03634 0.02800 0.15341 D30 D31 D32 D33 D34 1 -0.09115 -0.20822 0.09115 0.20822 0.00000 D35 D36 D37 D38 D39 1 -0.23726 -0.03299 0.23726 0.00000 0.20428 D40 D41 D42 1 0.03299 -0.20428 0.00000 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7673 Tangent TS vect // Eig F Eigenval 1 R1 0.67570 0.63804 0.01302 0.01817 2 R2 -0.04094 0.00527 0.00000 0.00464 3 R3 -0.00314 -0.00069 0.00000 0.01176 4 R4 -0.00247 0.00054 -0.03015 -0.00356 5 R5 -0.04094 0.00527 0.00000 0.02269 6 R6 -0.00314 -0.00069 0.00820 0.02286 7 R7 -0.00247 0.00054 0.00198 0.02388 8 R8 0.04121 -0.01091 0.00000 0.02420 9 R9 0.00008 -0.00104 -0.00350 0.02885 10 R10 0.04121 -0.01091 0.00000 0.03235 11 R11 0.00008 -0.00104 0.00000 0.03542 12 R12 0.00075 -0.00133 -0.00119 0.03545 13 R13 0.00053 0.00207 0.00522 0.04091 14 R14 0.00075 -0.00133 0.00000 0.04603 15 R15 0.00053 0.00207 0.00000 0.06020 16 R16 -0.59236 -0.30705 -0.00132 0.07025 17 A1 -0.10810 -0.07681 0.00398 0.08662 18 A2 0.03634 -0.05114 0.00000 0.09522 19 A3 -0.01691 0.06543 0.00000 0.09936 20 A4 -0.00021 -0.00234 -0.00176 0.11338 21 A5 -0.00418 0.00078 0.00000 0.11692 22 A6 0.01730 0.00947 -0.00180 0.12046 23 A7 -0.10810 -0.07681 -0.00083 0.13780 24 A8 0.03634 -0.05114 0.00000 0.14067 25 A9 -0.01691 0.06543 0.00000 0.15951 26 A10 -0.00021 -0.00234 -0.00020 0.15964 27 A11 -0.00418 0.00078 0.00000 0.17254 28 A12 0.01730 0.00947 0.00330 0.21704 29 A13 0.02125 -0.00103 -0.00063 0.36027 30 A14 -0.00266 -0.00158 0.00000 0.36030 31 A15 -0.01885 0.01012 0.00000 0.36030 32 A16 0.02125 -0.00103 -0.00030 0.36030 33 A17 -0.00266 -0.00158 0.00006 0.36058 34 A18 -0.01885 0.01012 0.00000 0.36058 35 A19 0.00560 0.06088 0.00000 0.36058 36 A20 -0.00236 -0.00505 0.00095 0.36152 37 A21 -0.00703 -0.04482 0.00000 0.36369 38 A22 0.00560 0.06088 -0.00068 0.36416 39 A23 -0.00236 -0.00505 0.00249 0.45670 40 A24 -0.00703 -0.04482 0.00379 0.47807 41 A25 0.07517 0.05884 0.00000 0.49973 42 A26 -0.03546 -0.09604 0.00000 0.49973 43 A27 0.00263 -0.01060 0.000001000.00000 44 A28 0.07517 0.05884 0.000001000.00000 45 A29 -0.03546 -0.09604 0.000001000.00000 46 A30 0.00263 -0.01060 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.06462 0.02815 0.000001000.00000 49 D3 0.03974 -0.01296 0.000001000.00000 50 D4 -0.06462 -0.02815 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02488 -0.04111 0.000001000.00000 53 D7 -0.03974 0.01296 0.000001000.00000 54 D8 0.02488 0.04111 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.07957 0.01829 0.000001000.00000 57 D11 0.08460 -0.09976 0.000001000.00000 58 D12 0.08493 0.11421 0.000001000.00000 59 D13 0.08995 -0.00384 0.000001000.00000 60 D14 -0.02563 0.04664 0.000001000.00000 61 D15 -0.02060 -0.07141 0.000001000.00000 62 D16 -0.07957 -0.01829 0.000001000.00000 63 D17 -0.08460 0.09976 0.000001000.00000 64 D18 -0.08493 -0.11421 0.000001000.00000 65 D19 -0.08995 0.00384 0.000001000.00000 66 D20 0.02563 -0.04664 0.000001000.00000 67 D21 0.02060 0.07141 0.000001000.00000 68 D22 -0.04168 0.08908 0.000001000.00000 69 D23 0.00262 -0.03634 0.000001000.00000 70 D24 -0.03730 -0.02800 0.000001000.00000 71 D25 0.00699 -0.15341 0.000001000.00000 72 D26 0.04168 -0.08908 0.000001000.00000 73 D27 -0.00262 0.03634 0.000001000.00000 74 D28 0.03730 0.02800 0.000001000.00000 75 D29 -0.00699 0.15341 0.000001000.00000 76 D30 -0.09100 -0.09115 0.000001000.00000 77 D31 -0.08663 -0.20822 0.000001000.00000 78 D32 0.09100 0.09115 0.000001000.00000 79 D33 0.08663 0.20822 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 -0.10400 -0.23726 0.000001000.00000 82 D36 -0.05464 -0.03299 0.000001000.00000 83 D37 0.10400 0.23726 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.04936 0.20428 0.000001000.00000 86 D40 0.05464 0.03299 0.000001000.00000 87 D41 -0.04936 -0.20428 0.000001000.00000 88 D42 0.00000 0.00000 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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.53116 -0.00174 0.00000 0.00000 0.00000 6.53116 R2 2.60612 -0.00051 0.00000 0.00000 0.00000 2.60612 R3 2.02293 0.00012 0.00000 0.00000 0.00000 2.02293 R4 2.02816 -0.00068 0.00000 0.00000 0.00000 2.02816 R5 2.60612 -0.00051 0.00000 0.00000 0.00000 2.60612 R6 2.02293 0.00012 0.00000 0.00000 0.00000 2.02293 R7 2.02816 -0.00068 0.00000 0.00000 0.00000 2.02816 R8 2.60959 0.00296 0.00000 0.00000 0.00000 2.60959 R9 2.03625 -0.00027 0.00000 0.00000 0.00000 2.03625 R10 2.60959 0.00296 0.00000 0.00000 0.00000 2.60959 R11 2.03625 -0.00027 0.00000 0.00000 0.00000 2.03625 R12 2.02416 0.00019 0.00000 0.00000 0.00000 2.02416 R13 2.02596 -0.00051 0.00000 0.00000 0.00000 2.02596 R14 2.02416 0.00019 0.00000 0.00000 0.00000 2.02416 R15 2.02596 -0.00051 0.00000 0.00000 0.00000 2.02596 R16 8.73231 -0.02916 0.00000 0.00000 0.00000 8.73231 A1 1.11242 -0.00314 0.00000 0.00000 0.00000 1.11242 A2 2.15066 0.00200 0.00000 0.00000 0.00000 2.15066 A3 1.59330 0.00013 0.00000 0.00000 0.00000 1.59330 A4 2.12445 0.00024 0.00000 0.00000 0.00000 2.12445 A5 2.12547 -0.00103 0.00000 0.00000 0.00000 2.12547 A6 2.02466 0.00086 0.00000 0.00000 0.00000 2.02466 A7 1.11242 -0.00314 0.00000 0.00000 0.00000 1.11242 A8 2.15066 0.00200 0.00000 0.00000 0.00000 2.15066 A9 1.59330 0.00013 0.00000 0.00000 0.00000 1.59330 A10 2.12445 0.00024 0.00000 0.00000 0.00000 2.12445 A11 2.12547 -0.00103 0.00000 0.00000 0.00000 2.12547 A12 2.02466 0.00086 0.00000 0.00000 0.00000 2.02466 A13 2.22997 0.00180 0.00000 0.00000 0.00000 2.22997 A14 2.02977 -0.00091 0.00000 0.00000 0.00000 2.02977 A15 2.02087 -0.00067 0.00000 0.00000 0.00000 2.02087 A16 2.22997 0.00180 0.00000 0.00000 0.00000 2.22997 A17 2.02977 -0.00091 0.00000 0.00000 0.00000 2.02977 A18 2.02087 -0.00067 0.00000 0.00000 0.00000 2.02087 A19 2.07475 0.00140 0.00000 0.00000 0.00000 2.07475 A20 2.13340 -0.00081 0.00000 0.00000 0.00000 2.13340 A21 2.07066 -0.00065 0.00000 0.00000 0.00000 2.07066 A22 2.07475 0.00140 0.00000 0.00000 0.00000 2.07475 A23 2.13340 -0.00081 0.00000 0.00000 0.00000 2.13340 A24 2.07066 -0.00065 0.00000 0.00000 0.00000 2.07066 A25 0.79554 0.00147 0.00000 0.00000 0.00000 0.79554 A26 2.28334 -0.00014 0.00000 0.00000 0.00000 2.28334 A27 1.69393 -0.00043 0.00000 0.00000 0.00000 1.69393 A28 0.79554 0.00147 0.00000 0.00000 0.00000 0.79554 A29 2.28334 -0.00014 0.00000 0.00000 0.00000 2.28334 A30 1.69393 -0.00043 0.00000 0.00000 0.00000 1.69393 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.18347 0.00183 0.00000 0.00000 0.00000 1.18347 D3 -0.95656 -0.00027 0.00000 0.00000 0.00000 -0.95656 D4 -1.18347 -0.00183 0.00000 0.00000 0.00000 -1.18347 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.00156 -0.00210 0.00000 0.00000 0.00000 1.00156 D7 0.95656 0.00027 0.00000 0.00000 0.00000 0.95656 D8 -1.00156 0.00210 0.00000 0.00000 0.00000 -1.00156 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.45613 0.00632 0.00000 0.00000 0.00000 -1.45613 D11 1.76639 0.00301 0.00000 0.00000 0.00000 1.76639 D12 2.83021 0.00540 0.00000 0.00000 0.00000 2.83021 D13 -0.23046 0.00209 0.00000 0.00000 0.00000 -0.23046 D14 -0.16516 0.00475 0.00000 0.00000 0.00000 -0.16516 D15 3.05736 0.00144 0.00000 0.00000 0.00000 3.05736 D16 1.45613 -0.00632 0.00000 0.00000 0.00000 1.45613 D17 -1.76639 -0.00301 0.00000 0.00000 0.00000 -1.76639 D18 -2.83021 -0.00540 0.00000 0.00000 0.00000 -2.83021 D19 0.23046 -0.00209 0.00000 0.00000 0.00000 0.23046 D20 0.16516 -0.00475 0.00000 0.00000 0.00000 0.16516 D21 -3.05736 -0.00144 0.00000 0.00000 0.00000 -3.05736 D22 2.98074 0.00291 0.00000 0.00000 0.00000 2.98074 D23 -0.05911 0.00366 0.00000 0.00000 0.00000 -0.05911 D24 -0.08028 -0.00038 0.00000 0.00000 0.00000 -0.08028 D25 -3.12014 0.00038 0.00000 0.00000 0.00000 -3.12014 D26 -2.98074 -0.00291 0.00000 0.00000 0.00000 -2.98074 D27 0.05911 -0.00366 0.00000 0.00000 0.00000 0.05911 D28 0.08028 0.00038 0.00000 0.00000 0.00000 0.08028 D29 3.12014 -0.00038 0.00000 0.00000 0.00000 3.12014 D30 -1.20239 0.00167 0.00000 0.00000 0.00000 -1.20239 D31 2.01978 -0.00162 0.00000 0.00000 0.00000 2.01978 D32 1.20239 -0.00167 0.00000 0.00000 0.00000 1.20239 D33 -2.01978 0.00162 0.00000 0.00000 0.00000 -2.01978 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.52392 -0.00361 0.00000 0.00000 0.00000 1.52392 D36 -0.88768 -0.00168 0.00000 0.00000 0.00000 -0.88768 D37 -1.52392 0.00361 0.00000 0.00000 0.00000 -1.52392 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 0.73000 0.00193 0.00000 0.00000 0.00000 0.73000 D40 0.88768 0.00168 0.00000 0.00000 0.00000 0.88768 D41 -0.73000 -0.00193 0.00000 0.00000 0.00000 -0.73000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029162 0.000450 NO RMS Force 0.003767 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) 3.4561 1.5528 5.9359 -DE/DX = -0.0017 ! ! R2 R(1,4) 1.3791 1.5089 1.3161 -DE/DX = -0.0005 ! ! R3 R(1,7) 1.0705 1.0856 1.0734 -DE/DX = 0.0001 ! ! R4 R(1,8) 1.0733 1.0848 1.0746 -DE/DX = -0.0007 ! ! R5 R(2,3) 1.3791 1.5089 1.3161 -DE/DX = -0.0005 ! ! R6 R(2,9) 1.0705 1.0856 1.0734 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.0733 1.0848 1.0746 -DE/DX = -0.0007 ! ! R8 R(3,5) 1.3809 1.3161 1.5089 -DE/DX = 0.003 ! ! R9 R(3,11) 1.0775 1.0769 1.0769 -DE/DX = -0.0003 ! ! R10 R(4,6) 1.3809 1.3161 1.5089 -DE/DX = 0.003 ! ! R11 R(4,12) 1.0775 1.0769 1.0769 -DE/DX = -0.0003 ! ! R12 R(5,13) 1.0711 1.0734 1.0856 -DE/DX = 0.0002 ! ! R13 R(5,14) 1.0721 1.0746 1.0848 -DE/DX = -0.0005 ! ! R14 R(6,15) 1.0711 1.0734 1.0856 -DE/DX = 0.0002 ! ! R15 R(6,16) 1.0721 1.0746 1.0848 -DE/DX = -0.0005 ! ! R16 R(5,6) 4.6209 5.9359 1.5528 -DE/DX = -0.0292 ! ! A1 A(2,1,4) 63.7368 111.3488 29.3678 -DE/DX = -0.0031 ! ! A2 A(2,1,7) 123.2239 108.3445 145.9727 -DE/DX = 0.002 ! ! A3 A(2,1,8) 91.2894 109.4122 95.2423 -DE/DX = 0.0001 ! ! A4 A(4,1,7) 121.7223 109.9726 121.8675 -DE/DX = 0.0002 ! ! A5 A(4,1,8) 121.7803 109.9612 121.8227 -DE/DX = -0.001 ! ! A6 A(7,1,8) 116.0044 107.715 116.3095 -DE/DX = 0.0009 ! ! A7 A(1,2,3) 63.7368 111.3488 29.3678 -DE/DX = -0.0031 ! ! A8 A(1,2,9) 123.2239 108.3445 145.9727 -DE/DX = 0.002 ! ! A9 A(1,2,10) 91.2894 109.4122 95.2423 -DE/DX = 0.0001 ! ! A10 A(3,2,9) 121.7223 109.9726 121.8675 -DE/DX = 0.0002 ! ! A11 A(3,2,10) 121.7803 109.9612 121.8227 -DE/DX = -0.001 ! ! A12 A(9,2,10) 116.0044 107.715 116.3095 -DE/DX = 0.0009 ! ! A13 A(2,3,5) 127.7677 124.8058 124.8058 -DE/DX = 0.0018 ! ! A14 A(2,3,11) 116.2972 115.5065 119.6797 -DE/DX = -0.0009 ! ! A15 A(5,3,11) 115.7874 119.6797 115.5065 -DE/DX = -0.0007 ! ! A16 A(1,4,6) 127.7677 124.8058 124.8058 -DE/DX = 0.0018 ! ! A17 A(1,4,12) 116.2972 115.5065 119.6797 -DE/DX = -0.0009 ! ! A18 A(6,4,12) 115.7874 119.6797 115.5065 -DE/DX = -0.0007 ! ! A19 A(3,5,13) 118.8745 121.8675 109.9726 -DE/DX = 0.0014 ! ! A20 A(3,5,14) 122.2349 121.8227 109.9612 -DE/DX = -0.0008 ! ! A21 A(13,5,14) 118.6403 116.3095 107.715 -DE/DX = -0.0007 ! ! A22 A(4,6,15) 118.8745 121.8675 109.9726 -DE/DX = 0.0014 ! ! A23 A(4,6,16) 122.2349 121.8227 109.9612 -DE/DX = -0.0008 ! ! A24 A(15,6,16) 118.6403 116.3095 107.715 -DE/DX = -0.0007 ! ! A25 A(3,5,6) 45.5812 29.3678 111.3488 -DE/DX = 0.0015 ! ! A26 A(6,5,13) 130.8258 145.9727 108.3445 -DE/DX = -0.0001 ! ! A27 A(6,5,14) 97.0552 95.2423 109.4122 -DE/DX = -0.0004 ! ! A28 A(4,6,5) 45.5812 29.3678 111.3488 -DE/DX = 0.0015 ! ! A29 A(5,6,15) 130.8258 145.9727 108.3445 -DE/DX = -0.0001 ! ! A30 A(5,6,16) 97.0552 95.2423 109.4122 -DE/DX = -0.0004 ! ! D1 D(4,1,2,3) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 67.8078 58.9374 135.0765 -DE/DX = 0.0018 ! ! D3 D(4,1,2,10) -54.807 -58.2398 -23.5562 -DE/DX = -0.0003 ! ! D4 D(7,1,2,3) -67.8078 -58.9374 -135.0765 -DE/DX = -0.0018 ! ! D5 D(7,1,2,9) 180.0 180.0 -180.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 57.3851 62.8228 21.3673 -DE/DX = -0.0021 ! ! D7 D(8,1,2,3) 54.807 58.2398 23.5562 -DE/DX = 0.0003 ! ! D8 D(8,1,2,9) -57.3851 -62.8228 -21.3673 -DE/DX = 0.0021 ! ! D9 D(8,1,2,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -83.4302 -114.6688 -26.8372 -DE/DX = 0.0063 ! ! D11 D(2,1,4,12) 101.2064 64.2899 152.081 -DE/DX = 0.003 ! ! D12 D(7,1,4,6) 162.1589 125.2258 -179.1081 -DE/DX = 0.0054 ! ! D13 D(7,1,4,12) -13.2044 -55.8156 -0.1899 -DE/DX = 0.0021 ! ! D14 D(8,1,4,6) -9.463 6.7722 1.0921 -DE/DX = 0.0047 ! ! D15 D(8,1,4,12) 175.1736 -174.2691 -179.9897 -DE/DX = 0.0014 ! ! D16 D(1,2,3,5) 83.4302 114.6688 26.8372 -DE/DX = -0.0063 ! ! D17 D(1,2,3,11) -101.2064 -64.2899 -152.081 -DE/DX = -0.003 ! ! D18 D(9,2,3,5) -162.1589 -125.2258 179.1081 -DE/DX = -0.0054 ! ! D19 D(9,2,3,11) 13.2044 55.8156 0.1899 -DE/DX = -0.0021 ! ! D20 D(10,2,3,5) 9.463 -6.7722 -1.0921 -DE/DX = -0.0047 ! ! D21 D(10,2,3,11) -175.1736 174.2691 179.9897 -DE/DX = -0.0014 ! ! D22 D(2,3,5,13) 170.784 -179.1081 125.2258 -DE/DX = 0.0029 ! ! D23 D(2,3,5,14) -3.387 1.0921 6.7722 -DE/DX = 0.0037 ! ! D24 D(11,3,5,13) -4.5996 -0.1899 -55.8156 -DE/DX = -0.0004 ! ! D25 D(11,3,5,14) -178.7706 -179.9897 -174.2691 -DE/DX = 0.0004 ! ! D26 D(1,4,6,15) -170.784 179.1081 -125.2258 -DE/DX = -0.0029 ! ! D27 D(1,4,6,16) 3.387 -1.0921 -6.7722 -DE/DX = -0.0037 ! ! D28 D(12,4,6,15) 4.5996 0.1899 55.8156 -DE/DX = 0.0004 ! ! D29 D(12,4,6,16) 178.7706 179.9897 174.2691 -DE/DX = -0.0004 ! ! D30 D(2,3,5,6) -68.8917 -26.8372 -114.6688 -DE/DX = 0.0017 ! ! D31 D(11,3,5,6) 115.7248 152.081 64.2899 -DE/DX = -0.0016 ! ! D32 D(1,4,6,5) 68.8917 26.8372 114.6688 -DE/DX = -0.0017 ! ! D33 D(12,4,6,5) -115.7248 -152.081 -64.2899 -DE/DX = 0.0016 ! ! D34 D(3,5,6,4) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D35 D(3,5,6,15) 87.314 135.0765 58.9374 -DE/DX = -0.0036 ! ! D36 D(3,5,6,16) -50.8603 -23.5562 -58.2398 -DE/DX = -0.0017 ! ! D37 D(13,5,6,4) -87.314 -135.0765 -58.9374 -DE/DX = 0.0036 ! ! D38 D(13,5,6,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D39 D(13,5,6,16) 41.8257 21.3673 62.8228 -DE/DX = 0.0019 ! ! D40 D(14,5,6,4) 50.8603 23.5562 58.2398 -DE/DX = 0.0017 ! ! D41 D(14,5,6,15) -41.8257 -21.3673 -62.8228 -DE/DX = -0.0019 ! ! D42 D(14,5,6,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526515 0.544998 -0.776682 2 6 0 -0.526515 -0.544998 2.329433 3 6 0 0.829836 -0.344932 2.180457 4 6 0 -0.829836 0.344932 -0.627706 5 6 0 1.527013 0.841843 2.292226 6 6 0 -1.527013 -0.841843 -0.739475 7 1 0 0.936280 1.518891 -0.948635 8 1 0 1.213282 -0.275674 -0.858717 9 1 0 -0.936280 -1.518891 2.501387 10 1 0 -1.213282 0.275674 2.411469 11 1 0 1.428434 -1.227490 2.025977 12 1 0 -1.428434 1.227490 -0.473225 13 1 0 2.597790 0.814303 2.296213 14 1 0 1.036430 1.779012 2.466663 15 1 0 -2.597790 -0.814303 -0.743461 16 1 0 -1.036430 -1.779012 -0.913912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.456142 0.000000 3 C 3.103007 1.379097 0.000000 4 C 1.379097 3.103007 3.334097 0.000000 5 C 3.241498 2.478244 1.380936 3.785189 0.000000 6 C 2.478244 3.241498 3.785189 1.380936 4.620940 7 H 1.070487 4.140670 3.643678 2.144841 3.363115 8 H 1.073258 3.641941 3.064051 2.147755 3.357933 9 H 4.140670 1.070487 2.144841 3.643678 3.418278 10 H 3.641941 1.073258 2.147755 3.064051 2.800712 11 H 3.436578 2.092775 1.077540 3.822868 2.088718 12 H 2.092775 3.436578 3.822868 1.077540 4.065847 13 H 3.715560 3.407358 2.117283 4.529705 1.071139 14 H 3.507434 2.804042 2.153075 3.887757 1.072094 15 H 3.407358 3.715560 4.529705 2.117283 5.382585 16 H 2.804042 3.507434 3.887757 2.153075 4.870261 6 7 8 9 10 6 C 0.000000 7 H 3.418278 0.000000 8 H 2.800712 1.818043 0.000000 9 H 3.363115 4.963593 4.178098 0.000000 10 H 3.357933 4.178098 4.109296 1.818043 0.000000 11 H 4.065847 4.078375 3.045275 2.429568 3.063784 12 H 2.088718 2.429568 3.063784 4.078375 3.045275 13 H 5.382585 3.712964 3.613654 4.239757 3.850672 14 H 4.870261 3.426654 3.912949 3.843040 2.706340 15 H 1.071139 4.239757 3.850672 3.712964 3.613654 16 H 1.072094 3.843040 2.706340 3.426654 3.912949 11 12 13 14 15 11 H 0.000000 12 H 4.520467 0.000000 13 H 2.368404 4.904181 0.000000 14 H 3.063809 3.875910 1.843248 0.000000 15 H 4.904181 2.368404 6.235866 5.498885 0.000000 16 H 3.875910 3.063809 5.498885 5.327718 1.843248 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.526515 0.544998 -1.553058 2 6 0 -0.526515 -0.544998 1.553058 3 6 0 0.829836 -0.344932 1.404081 4 6 0 -0.829836 0.344932 -1.404081 5 6 0 1.527013 0.841843 1.515850 6 6 0 -1.527013 -0.841843 -1.515850 7 1 0 0.936280 1.518891 -1.725011 8 1 0 1.213282 -0.275674 -1.635093 9 1 0 -0.936280 -1.518891 1.725011 10 1 0 -1.213282 0.275674 1.635093 11 1 0 1.428434 -1.227490 1.249601 12 1 0 -1.428434 1.227490 -1.249601 13 1 0 2.597790 0.814303 1.519837 14 1 0 1.036430 1.779012 1.690288 15 1 0 -2.597790 -0.814303 -1.519837 16 1 0 -1.036430 -1.779012 -1.690288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9239055 2.0525536 1.6076800 ********************************************************************** 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) (AU) (AG) (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 -- -11.18832 -11.18832 -11.16952 -11.16947 -11.15928 Alpha occ. eigenvalues -- -11.15927 -1.06595 -1.05572 -0.91333 -0.90511 Alpha occ. eigenvalues -- -0.75204 -0.74884 -0.64990 -0.64910 -0.60153 Alpha occ. eigenvalues -- -0.59916 -0.53690 -0.53605 -0.50036 -0.49380 Alpha occ. eigenvalues -- -0.43395 -0.36484 -0.19263 Alpha virt. eigenvalues -- 0.01087 0.23960 0.24264 0.28299 0.28921 Alpha virt. eigenvalues -- 0.31607 0.32742 0.33402 0.34964 0.38046 Alpha virt. eigenvalues -- 0.38317 0.39630 0.41269 0.53722 0.53986 Alpha virt. eigenvalues -- 0.59881 0.60062 0.85889 0.86573 0.89501 Alpha virt. eigenvalues -- 0.92488 0.93543 0.96858 1.03613 1.04621 Alpha virt. eigenvalues -- 1.04824 1.07993 1.09858 1.10730 1.11486 Alpha virt. eigenvalues -- 1.13195 1.24928 1.28993 1.31006 1.31702 Alpha virt. eigenvalues -- 1.34917 1.35753 1.37437 1.39187 1.41826 Alpha virt. eigenvalues -- 1.43121 1.53113 1.57676 1.60264 1.70358 Alpha virt. eigenvalues -- 1.72909 1.79748 1.84061 1.92350 2.08637 Alpha virt. eigenvalues -- 2.23020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.306801 -0.021805 -0.008583 0.435507 0.040028 -0.085685 2 C -0.021805 5.306801 0.435507 -0.008583 -0.085685 0.040028 3 C -0.008583 0.435507 5.197449 -0.006462 0.436480 -0.000297 4 C 0.435507 -0.008583 -0.006462 5.197449 -0.000297 0.436480 5 C 0.040028 -0.085685 0.436480 -0.000297 5.276056 -0.000539 6 C -0.085685 0.040028 -0.000297 0.436480 -0.000539 5.276056 7 H 0.394344 0.000018 -0.000089 -0.047380 0.000125 0.002045 8 H 0.396379 0.000245 0.000219 -0.053191 -0.000248 0.000935 9 H 0.000018 0.394344 -0.047380 -0.000089 0.002045 0.000125 10 H 0.000245 0.396379 -0.053191 0.000219 0.000935 -0.000248 11 H 0.000405 -0.039100 0.402005 0.000057 -0.044622 -0.000055 12 H -0.039100 0.000405 0.000057 0.402005 -0.000055 -0.044622 13 H 0.000403 0.002246 -0.050335 0.000003 0.389873 -0.000001 14 H 0.000134 0.001576 -0.046938 0.000019 0.389881 0.000000 15 H 0.002246 0.000403 0.000003 -0.050335 -0.000001 0.389873 16 H 0.001576 0.000134 0.000019 -0.046938 0.000000 0.389881 7 8 9 10 11 12 1 C 0.394344 0.396379 0.000018 0.000245 0.000405 -0.039100 2 C 0.000018 0.000245 0.394344 0.396379 -0.039100 0.000405 3 C -0.000089 0.000219 -0.047380 -0.053191 0.402005 0.000057 4 C -0.047380 -0.053191 -0.000089 0.000219 0.000057 0.402005 5 C 0.000125 -0.000248 0.002045 0.000935 -0.044622 -0.000055 6 C 0.002045 0.000935 0.000125 -0.000248 -0.000055 -0.044622 7 H 0.463687 -0.022477 0.000000 0.000000 -0.000002 -0.001707 8 H -0.022477 0.470451 0.000000 0.000003 0.000143 0.002110 9 H 0.000000 0.000000 0.463687 -0.022477 -0.001707 -0.000002 10 H 0.000000 0.000003 -0.022477 0.470451 0.002110 0.000143 11 H -0.000002 0.000143 -0.001707 0.002110 0.460833 0.000002 12 H -0.001707 0.002110 -0.000002 0.000143 0.000002 0.460833 13 H -0.000001 0.000000 -0.000049 0.000011 -0.001569 0.000000 14 H 0.000038 0.000003 -0.000001 0.001376 0.001976 0.000010 15 H -0.000049 0.000011 -0.000001 0.000000 0.000000 -0.001569 16 H -0.000001 0.001376 0.000038 0.000003 0.000010 0.001976 13 14 15 16 1 C 0.000403 0.000134 0.002246 0.001576 2 C 0.002246 0.001576 0.000403 0.000134 3 C -0.050335 -0.046938 0.000003 0.000019 4 C 0.000003 0.000019 -0.050335 -0.046938 5 C 0.389873 0.389881 -0.000001 0.000000 6 C -0.000001 0.000000 0.389873 0.389881 7 H -0.000001 0.000038 -0.000049 -0.000001 8 H 0.000000 0.000003 0.000011 0.001376 9 H -0.000049 -0.000001 -0.000001 0.000038 10 H 0.000011 0.001376 0.000000 0.000003 11 H -0.001569 0.001976 0.000000 0.000010 12 H 0.000000 0.000010 -0.001569 0.001976 13 H 0.454249 -0.019311 0.000000 0.000000 14 H -0.019311 0.445369 0.000000 0.000000 15 H 0.000000 0.000000 0.454249 -0.019311 16 H 0.000000 0.000000 -0.019311 0.445369 Mulliken atomic charges: 1 1 C -0.422912 2 C -0.422912 3 C -0.258463 4 C -0.258463 5 C -0.403977 6 C -0.403977 7 H 0.211450 8 H 0.204039 9 H 0.211450 10 H 0.204039 11 H 0.219514 12 H 0.219514 13 H 0.224481 14 H 0.225868 15 H 0.224481 16 H 0.225868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007423 2 C -0.007423 3 C -0.038949 4 C -0.038949 5 C 0.046372 6 C 0.046372 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 791.0795 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= -34.6714 YY= -35.4650 ZZ= -43.5449 XY= 0.3536 XZ= 0.9382 YZ= 1.6504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2224 YY= 2.4287 ZZ= -5.6512 XY= 0.3536 XZ= 0.9382 YZ= 1.6504 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= -313.9646 YYYY= -159.4931 ZZZZ= -654.2932 XXXY= -50.6979 XXXZ= -83.8607 YYYX= -52.8878 YYYZ= 2.0913 ZZZX= -115.1824 ZZZY= 7.2450 XXYY= -82.1912 XXZZ= -149.5877 YYZZ= -114.8873 XXYZ= 3.6098 YYXZ= -32.0448 ZZXY= -13.8643 N-N= 2.079628547539D+02 E-N=-9.537504854268D+02 KE= 2.308611068235D+02 Symmetry AG KE= 1.142245091181D+02 Symmetry AU KE= 1.166365977055D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,3,A2,2,D1,0 C,3,B4,2,A3,1,D2,0 C,4,B5,1,A4,5,D3,0 H,1,B6,4,A5,6,D4,0 H,1,B7,4,A6,6,D5,0 H,2,B8,3,A7,5,D6,0 H,2,B9,3,A8,5,D7,0 H,3,B10,5,A9,6,D8,0 H,4,B11,6,A10,5,D9,0 H,5,B12,3,A11,2,D10,0 H,5,B13,3,A12,2,D11,0 H,6,B14,5,A13,3,D12,0 H,6,B15,5,A14,3,D13,0 Variables: B1=3.45614199 B2=1.3790971 B3=1.3790971 B4=1.38093563 B5=1.38093563 B6=1.07048719 B7=1.07325792 B8=1.07048719 B9=1.07325792 B10=1.07753961 B11=1.07753961 B12=1.07113857 B13=1.07209424 B14=1.07113857 B15=1.07209424 A1=63.73682285 A2=87.22501031 A3=127.76772928 A4=127.76772928 A5=121.72227326 A6=121.78034787 A7=121.72227326 A8=121.78034787 A9=115.78739942 A10=115.78739942 A11=118.87453536 A12=122.23488564 A13=130.82575988 A14=97.05518666 D1=0. D2=83.43019118 D3=-103.46152439 D4=162.15894867 D5=-9.46304573 D6=-162.15894867 D7=9.46304573 D8=115.72475322 D9=-115.72475322 D10=170.7839821 D11=-3.3870202 D12=87.31404465 D13=-50.86026846 BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Fri Mar 18 14:33:44 2011. Job cpu time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1