Entering Link 1 = C:\G09W\l1.exe PID= 1628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\boatfail.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99808 0.2252 -0.13511 C -1.88112 -0.44556 0.1491 C -0.5594 0.17846 0.5044 C 0.5594 -0.17846 -0.5044 C 1.88112 0.44556 -0.1491 C 2.99808 -0.2252 0.13511 H -3.92341 -0.28369 -0.39207 H -1.8965 -1.53682 0.11632 H 1.8965 1.53682 -0.11632 H 3.03126 -1.31306 0.11732 H 3.92341 0.28369 0.39207 H -3.03126 1.31306 -0.11732 H -0.24361 -0.16106 1.50159 H -0.66819 1.26944 0.56315 H 0.66819 -1.26944 -0.56315 H 0.24361 0.16106 -1.50159 ---------------------- reactantandproductfail ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5594 -0.17846 -0.5044 C 1.88112 0.44556 -0.1491 C 2.99808 -0.2252 0.13511 C -2.99808 0.2252 -0.13511 C -1.88112 -0.44556 0.1491 C -0.5594 0.17846 0.5044 H 0.24361 0.16106 -1.50159 H 1.8965 1.53682 -0.11632 H -1.8965 -1.53682 0.11632 H -0.66819 1.26944 0.56315 H -0.24361 -0.16106 1.50159 H 0.66819 -1.26944 -0.56315 H 3.92341 0.28369 0.39207 H 3.03126 -1.31306 0.11732 H -3.03126 1.31306 -0.11732 H -3.92341 -0.28369 -0.39207 Iteration 1 RMS(Cart)= 0.14977731 RMS(Int)= 0.66515132 Iteration 2 RMS(Cart)= 0.13996296 RMS(Int)= 0.58866889 Iteration 3 RMS(Cart)= 0.12311518 RMS(Int)= 0.51757749 Iteration 4 RMS(Cart)= 0.09573896 RMS(Int)= 0.45315838 Iteration 5 RMS(Cart)= 0.08229780 RMS(Int)= 0.39380911 Iteration 6 RMS(Cart)= 0.07591239 RMS(Int)= 0.33860148 Iteration 7 RMS(Cart)= 0.07173570 RMS(Int)= 0.28745110 Iteration 8 RMS(Cart)= 0.06800804 RMS(Int)= 0.24092699 Iteration 9 RMS(Cart)= 0.06373729 RMS(Int)= 0.20053571 Iteration 10 RMS(Cart)= 0.05741335 RMS(Int)= 0.16762502 Iteration 11 RMS(Cart)= 0.05162761 RMS(Int)= 0.14282562 Iteration 12 RMS(Cart)= 0.04113213 RMS(Int)= 0.12690067 Iteration 13 RMS(Cart)= 0.02789599 RMS(Int)= 0.11624617 Iteration 14 RMS(Cart)= 0.02756259 RMS(Int)= 0.10862454 Iteration 15 RMS(Cart)= 0.02659451 RMS(Int)= 0.10395337 Iteration 16 RMS(Cart)= 0.02496256 RMS(Int)= 0.10207301 Iteration 17 RMS(Cart)= 0.00723309 RMS(Int)= 0.10200752 Iteration 18 RMS(Cart)= 0.00041199 RMS(Int)= 0.10201018 Iteration 19 RMS(Cart)= 0.00012822 RMS(Int)= 0.10201001 Iteration 20 RMS(Cart)= 0.00004282 RMS(Int)= 0.10200960 Iteration 21 RMS(Cart)= 0.00001534 RMS(Int)= 0.10200935 Iteration 22 RMS(Cart)= 0.00000566 RMS(Int)= 0.10200924 Iteration 23 RMS(Cart)= 0.00000212 RMS(Int)= 0.10200919 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.10200917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 3.8116 1.5481 6.0191 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.3802 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.3802 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 3.8116 6.0191 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.2275 121.8701 109.7812 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.5182 121.6516 109.7419 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.8378 116.4778 106.6602 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6699 125.2867 125.2867 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1315 118.9817 115.727 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1315 115.727 118.9817 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.1058 112.6719 28.1629 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.2275 109.7812 121.8701 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.5183 109.7419 121.6516 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.5898 108.19 145.4589 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.4989 109.6059 95.994 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.8377 106.6602 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.1058 112.6719 28.1629 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.4989 109.6059 95.994 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.5898 108.19 145.4589 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.5183 109.7419 121.6516 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.2275 109.7812 121.8701 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.8377 106.6602 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6699 125.2867 125.2867 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1315 115.727 118.9817 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1315 118.9817 115.727 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.5182 121.6516 109.7419 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.2275 121.8701 109.7812 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.8378 116.4778 106.6602 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.1058 28.1629 112.6719 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.5898 145.4589 108.19 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.4988 95.994 109.6059 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.1058 28.1629 112.6719 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.4988 95.994 109.6059 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.5898 145.4589 108.19 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -155.9837 179.5643 -120.8229 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.0217 0.3843 59.9733 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7221 -0.7138 -3.9014 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -178.7167 -179.8938 176.8949 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -70.5898 -118.5288 -26.2177 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 155.9838 120.8229 -179.5643 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7222 3.9014 0.7138 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 106.4047 60.675 152.9624 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.0217 -59.9733 -0.3843 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 178.7167 -176.8949 179.8938 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -47.4419 -57.4933 -22.8098 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 94.5715 58.4443 137.7862 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -94.5715 -58.4443 -137.7862 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 37.9867 64.0624 19.404 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 47.4419 57.4933 22.8098 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -37.9867 -64.0624 -19.404 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 70.5898 118.5288 26.2177 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -106.4047 -60.675 -152.9624 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7222 -3.9014 -0.7138 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -178.7167 176.8949 -179.8938 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -155.9838 -120.8229 179.5643 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.0217 59.9733 0.3843 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7221 0.7138 3.9014 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 155.9837 -179.5643 120.8229 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 178.7167 179.8938 -176.8949 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.0217 -0.3843 -59.9733 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 70.5898 26.2177 118.5288 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -106.4047 -152.9624 -60.675 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 47.442 22.8098 57.4933 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -94.5714 -137.7862 -58.4443 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 94.5714 137.7862 58.4443 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -37.9866 -19.404 -64.0624 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -47.442 -22.8098 -57.4933 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 37.9866 19.404 64.0624 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.5898 -26.2177 -118.5288 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 106.4047 152.9624 60.675 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885406 0.202047 -0.191254 2 6 0 -1.263925 -0.465439 0.844644 3 6 0 -0.547469 0.207239 1.813694 4 6 0 0.547469 -0.207239 -1.813694 5 6 0 1.263925 0.465439 -0.844644 6 6 0 1.885406 -0.202047 0.191254 7 1 0 -2.720069 -0.367572 -0.608560 8 1 0 -1.299487 -1.556405 0.871201 9 1 0 1.299487 1.556405 -0.871201 10 1 0 1.950012 -1.271256 0.409858 11 1 0 2.720069 0.367572 0.608560 12 1 0 -1.950012 1.271256 -0.409858 13 1 0 -0.481093 -0.358883 2.746631 14 1 0 -0.372958 1.277377 1.953418 15 1 0 0.372958 -1.277377 -1.953418 16 1 0 0.481093 0.358883 -2.746631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380167 0.000000 3 C 2.410377 1.380167 0.000000 4 C 2.952746 3.227162 3.811643 0.000000 5 C 3.227162 3.179662 3.227162 1.380167 0.000000 6 C 3.811644 3.227162 2.952746 2.410377 1.380167 7 H 1.093285 2.059547 3.304226 3.486382 4.076990 8 H 2.136414 1.091868 2.136414 3.527061 3.688232 9 H 3.527061 3.688232 3.527061 2.136414 1.091868 10 H 4.152396 3.341822 3.223991 2.836096 2.249578 11 H 4.677339 4.076990 3.486382 3.304226 2.059547 12 H 1.093239 2.249578 2.836096 3.223991 3.341822 13 H 3.304226 2.059547 1.093285 4.677339 4.076990 14 H 2.836099 2.249579 1.093239 4.152397 3.341823 15 H 3.223991 3.341823 4.152397 1.093239 2.249579 16 H 3.486382 4.076990 4.677339 1.093285 2.059547 6 7 8 9 10 6 C 0.000000 7 H 4.677339 0.000000 8 H 3.527061 2.370879 0.000000 9 H 2.136414 4.464023 4.413640 0.000000 10 H 1.093239 4.864512 3.294449 3.171745 0.000000 11 H 1.093285 5.622892 4.464023 2.370879 1.821601 12 H 4.152396 1.821601 3.171745 3.294449 4.727208 13 H 3.486382 4.033658 2.370878 4.464023 3.493308 14 H 3.223991 3.844284 3.171745 3.294450 3.778134 15 H 2.836099 3.493308 3.294450 3.171745 2.841164 16 H 3.304226 3.917463 4.464023 2.370878 3.844282 11 12 13 14 15 11 H 0.000000 12 H 4.864512 0.000000 13 H 3.917463 3.844282 0.000000 14 H 3.493308 2.841164 1.821600 0.000000 15 H 3.844284 3.778134 4.864513 4.727211 0.000000 16 H 4.033658 3.493308 5.622892 4.864513 1.821600 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885406 0.202047 -0.191254 2 6 0 -1.263925 -0.465439 0.844644 3 6 0 -0.547469 0.207239 1.813694 4 6 0 0.547469 -0.207239 -1.813694 5 6 0 1.263925 0.465439 -0.844644 6 6 0 1.885406 -0.202047 0.191254 7 1 0 -2.720069 -0.367572 -0.608560 8 1 0 -1.299487 -1.556405 0.871201 9 1 0 1.299487 1.556405 -0.871201 10 1 0 1.950012 -1.271256 0.409858 11 1 0 2.720069 0.367572 0.608560 12 1 0 -1.950012 1.271256 -0.409858 13 1 0 -0.481093 -0.358883 2.746631 14 1 0 -0.372958 1.277377 1.953418 15 1 0 0.372958 -1.277377 -1.953418 16 1 0 0.481093 0.358883 -2.746631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4581074 2.4658057 1.8042976 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 211.3917185152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.515151494 A.U. after 10 cycles Convg = 0.9976D-08 -V/T = 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17728 -11.17689 -11.17674 -11.17649 -11.17200 Alpha occ. eigenvalues -- -11.17171 -1.06880 -1.05462 -0.90926 -0.89500 Alpha occ. eigenvalues -- -0.74693 -0.74471 -0.63580 -0.63335 -0.60666 Alpha occ. eigenvalues -- -0.60130 -0.51619 -0.50733 -0.50101 -0.49561 Alpha occ. eigenvalues -- -0.43768 -0.34980 -0.21552 Alpha virt. eigenvalues -- 0.04939 0.19946 0.24918 0.28417 0.29078 Alpha virt. eigenvalues -- 0.31364 0.31567 0.32263 0.33741 0.37438 Alpha virt. eigenvalues -- 0.37772 0.39556 0.41653 0.52255 0.52653 Alpha virt. eigenvalues -- 0.58790 0.60197 0.86235 0.87581 0.92401 Alpha virt. eigenvalues -- 0.92453 0.96313 0.99019 1.03743 1.04133 Alpha virt. eigenvalues -- 1.05103 1.10481 1.10704 1.13829 1.14045 Alpha virt. eigenvalues -- 1.18228 1.23760 1.26766 1.29181 1.33034 Alpha virt. eigenvalues -- 1.33130 1.33222 1.37752 1.39039 1.39114 Alpha virt. eigenvalues -- 1.39817 1.48203 1.48287 1.57154 1.63126 Alpha virt. eigenvalues -- 1.67303 1.80681 1.80866 1.99649 2.08859 Alpha virt. eigenvalues -- 2.15224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282872 0.431695 -0.111914 0.063125 -0.005322 -0.003862 2 C 0.431695 5.207995 0.431695 -0.005322 -0.015691 -0.005322 3 C -0.111914 0.431695 5.282872 -0.003862 -0.005322 0.063125 4 C 0.063125 -0.005322 -0.003862 5.282872 0.431695 -0.111914 5 C -0.005322 -0.015691 -0.005322 0.431695 5.207995 0.431695 6 C -0.003862 -0.005322 0.063125 -0.111914 0.431695 5.282872 7 H 0.384610 -0.062440 0.004032 0.000361 0.000022 -0.000006 8 H -0.038176 0.408504 -0.038176 0.000095 0.000097 0.000095 9 H 0.000095 0.000097 0.000095 -0.038176 0.408504 -0.038176 10 H 0.000054 0.000056 -0.000946 -0.000371 -0.033583 0.389683 11 H -0.000006 0.000022 0.000361 0.004032 -0.062440 0.384610 12 H 0.389683 -0.033583 -0.000371 -0.000946 0.000056 0.000054 13 H 0.004032 -0.062440 0.384610 -0.000006 0.000022 0.000361 14 H -0.000371 -0.033583 0.389683 0.000054 0.000056 -0.000946 15 H -0.000946 0.000056 0.000054 0.389683 -0.033583 -0.000371 16 H 0.000361 0.000022 -0.000006 0.384610 -0.062440 0.004032 7 8 9 10 11 12 1 C 0.384610 -0.038176 0.000095 0.000054 -0.000006 0.389683 2 C -0.062440 0.408504 0.000097 0.000056 0.000022 -0.033583 3 C 0.004032 -0.038176 0.000095 -0.000946 0.000361 -0.000371 4 C 0.000361 0.000095 -0.038176 -0.000371 0.004032 -0.000946 5 C 0.000022 0.000097 0.408504 -0.033583 -0.062440 0.000056 6 C -0.000006 0.000095 -0.038176 0.389683 0.384610 0.000054 7 H 0.508982 -0.003147 0.000000 0.000000 0.000000 -0.027860 8 H -0.003147 0.440303 0.000003 0.000088 0.000000 0.001373 9 H 0.000000 0.000003 0.440303 0.001373 -0.003147 0.000088 10 H 0.000000 0.000088 0.001373 0.454710 -0.027860 0.000001 11 H 0.000000 0.000000 -0.003147 -0.027860 0.508982 0.000000 12 H -0.027860 0.001373 0.000088 0.000001 0.000000 0.454710 13 H -0.000137 -0.003147 0.000000 0.000014 -0.000001 0.000013 14 H 0.000013 0.001373 0.000088 0.000010 0.000014 0.000818 15 H 0.000014 0.000088 0.001373 0.000818 0.000013 0.000010 16 H -0.000001 0.000000 -0.003147 0.000013 -0.000137 0.000014 13 14 15 16 1 C 0.004032 -0.000371 -0.000946 0.000361 2 C -0.062440 -0.033583 0.000056 0.000022 3 C 0.384610 0.389683 0.000054 -0.000006 4 C -0.000006 0.000054 0.389683 0.384610 5 C 0.000022 0.000056 -0.033583 -0.062440 6 C 0.000361 -0.000946 -0.000371 0.004032 7 H -0.000137 0.000013 0.000014 -0.000001 8 H -0.003147 0.001373 0.000088 0.000000 9 H 0.000000 0.000088 0.001373 -0.003147 10 H 0.000014 0.000010 0.000818 0.000013 11 H -0.000001 0.000014 0.000013 -0.000137 12 H 0.000013 0.000818 0.000010 0.000014 13 H 0.508983 -0.027860 0.000000 0.000000 14 H -0.027860 0.454710 0.000001 0.000000 15 H 0.000000 0.000001 0.454710 -0.027860 16 H 0.000000 0.000000 -0.027860 0.508983 Mulliken atomic charges: 1 1 C -0.395930 2 C -0.261761 3 C -0.395930 4 C -0.395930 5 C -0.261761 6 C -0.395930 7 H 0.195557 8 H 0.230627 9 H 0.230627 10 H 0.215940 11 H 0.195557 12 H 0.215940 13 H 0.195557 14 H 0.215940 15 H 0.215940 16 H 0.195557 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015567 2 C -0.031135 3 C 0.015567 4 C 0.015567 5 C -0.031135 6 C 0.015567 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 731.5813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8692 YY= -34.8823 ZZ= -38.8807 XY= 0.5838 XZ= 1.1853 YZ= -0.3979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9918 YY= 2.9951 ZZ= -1.0033 XY= 0.5838 XZ= 1.1853 YZ= -0.3979 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= -508.7999 YYYY= -91.2045 ZZZZ= -391.4084 XXXY= 0.8608 XXXZ= 84.9310 YYYX= -3.6815 YYYZ= 2.1784 ZZZX= 56.3029 ZZZY= 1.0342 XXYY= -94.5884 XXZZ= -169.0113 YYZZ= -78.8546 XXYZ= -2.5742 YYXZ= 18.9339 ZZXY= 0.8249 N-N= 2.113917185152D+02 E-N=-9.604621289801D+02 KE= 2.305897249302D+02 Symmetry AG KE= 1.140810727417D+02 Symmetry AU KE= 1.165086521886D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015039899 -0.024149862 -0.023764254 2 6 0.006456275 0.041713614 -0.004416556 3 6 0.016230103 -0.024028712 0.023095100 4 6 -0.016230103 0.024028712 -0.023095100 5 6 -0.006456275 -0.041713614 0.004416556 6 6 0.015039899 0.024149862 0.023764254 7 1 0.014830086 0.006716480 -0.013520858 8 1 -0.008563750 0.014865954 0.005676266 9 1 0.008563750 -0.014865954 -0.005676266 10 1 -0.010398160 0.014257647 -0.015895267 11 1 -0.014830086 -0.006716480 0.013520858 12 1 0.010398160 -0.014257647 0.015895267 13 1 0.018160973 0.006729363 -0.008529385 14 1 -0.010653318 -0.014339260 -0.015651219 15 1 0.010653318 0.014339260 0.015651219 16 1 -0.018160973 -0.006729363 0.008529385 ------------------------------------------------------------------- Cartesian Forces: Max 0.041713614 RMS 0.016955757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034124112 RMS 0.011673730 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00487 0.00988 0.01050 0.01882 0.02059 Eigenvalues --- 0.02062 0.02148 0.02169 0.02353 0.02353 Eigenvalues --- 0.02910 0.03323 0.03350 0.03476 0.06827 Eigenvalues --- 0.07000 0.10185 0.10311 0.10611 0.10794 Eigenvalues --- 0.11316 0.12130 0.13368 0.13528 0.15969 Eigenvalues --- 0.15977 0.16725 0.21573 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.43874 0.46059 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D34 D35 D14 1 0.25942 0.25942 0.23466 0.23466 0.23466 D13 D40 D36 D15 D19 1 0.23466 0.22925 0.22925 0.22925 0.22925 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03748 0.03748 0.00000 0.01882 2 R2 0.00176 0.00176 -0.01842 0.00988 3 R3 0.00129 0.00129 0.00000 0.01050 4 R4 -0.03748 -0.03748 0.00000 0.00487 5 R5 0.00000 0.00000 0.00000 0.02059 6 R6 0.64199 0.64199 -0.01151 0.02062 7 R7 -0.00176 -0.00176 0.00000 0.02148 8 R8 -0.00129 -0.00129 0.00000 0.02169 9 R9 -0.03748 -0.03748 -0.00586 0.02353 10 R10 -0.00129 -0.00129 0.00000 0.02353 11 R11 -0.00176 -0.00176 -0.00995 0.02910 12 R12 0.03748 0.03748 0.00000 0.03323 13 R13 0.00000 0.00000 0.00000 0.03350 14 R14 0.00129 0.00129 0.00000 0.03476 15 R15 0.00176 0.00176 0.00000 0.06827 16 R16 -0.64199 -0.64199 -0.01466 0.07000 17 A1 -0.01243 -0.01243 0.00000 0.10185 18 A2 -0.00427 -0.00427 0.00000 0.10311 19 A3 -0.00864 -0.00864 -0.00498 0.10611 20 A4 0.00000 0.00000 0.00000 0.10794 21 A5 -0.00251 -0.00251 0.00000 0.11316 22 A6 0.00251 0.00251 0.00000 0.12130 23 A7 -0.08522 -0.08522 -0.02072 0.13368 24 A8 0.01243 0.01243 0.00000 0.13528 25 A9 0.00427 0.00427 0.00000 0.15969 26 A10 0.01814 0.01814 0.00000 0.15977 27 A11 0.00222 0.00222 0.00000 0.16725 28 A12 0.00864 0.00864 0.03317 0.21573 29 A13 -0.08522 -0.08522 0.00000 0.34435 30 A14 0.00222 0.00222 -0.00099 0.34436 31 A15 0.01814 0.01814 -0.00959 0.34436 32 A16 0.00427 0.00427 -0.00056 0.34436 33 A17 0.01243 0.01243 0.00000 0.34441 34 A18 0.00864 0.00864 -0.00003 0.34441 35 A19 0.00000 0.00000 -0.01774 0.34441 36 A20 0.00251 0.00251 -0.00001 0.34441 37 A21 -0.00251 -0.00251 -0.00906 0.34598 38 A22 -0.00427 -0.00427 -0.00471 0.34598 39 A23 -0.01243 -0.01243 0.01058 0.43874 40 A24 -0.00864 -0.00864 0.00000 0.46059 41 A25 0.08522 0.08522 0.00000 0.49072 42 A26 -0.01814 -0.01814 0.00000 0.49072 43 A27 -0.00222 -0.00222 0.000001000.00000 44 A28 0.08522 0.08522 0.000001000.00000 45 A29 -0.00222 -0.00222 0.000001000.00000 46 A30 -0.01814 -0.01814 0.000001000.00000 47 D1 0.06089 0.06089 0.000001000.00000 48 D2 0.06082 0.06082 0.000001000.00000 49 D3 -0.01176 -0.01176 0.000001000.00000 50 D4 -0.01183 -0.01183 0.000001000.00000 51 D5 0.08426 0.08426 0.000001000.00000 52 D6 0.06089 0.06089 0.000001000.00000 53 D7 -0.01176 -0.01176 0.000001000.00000 54 D8 0.08418 0.08418 0.000001000.00000 55 D9 0.06082 0.06082 0.000001000.00000 56 D10 -0.01183 -0.01183 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03687 0.03687 0.000001000.00000 59 D13 0.09176 0.09176 0.000001000.00000 60 D14 -0.09176 -0.09176 0.000001000.00000 61 D15 -0.05489 -0.05489 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03687 -0.03687 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05489 0.05489 0.000001000.00000 66 D20 -0.08426 -0.08426 0.000001000.00000 67 D21 -0.08418 -0.08418 0.000001000.00000 68 D22 0.01176 0.01176 0.000001000.00000 69 D23 0.01183 0.01183 0.000001000.00000 70 D24 -0.06089 -0.06089 0.000001000.00000 71 D25 -0.06082 -0.06082 0.000001000.00000 72 D26 0.01176 0.01176 0.000001000.00000 73 D27 -0.06089 -0.06089 0.000001000.00000 74 D28 0.01183 0.01183 0.000001000.00000 75 D29 -0.06082 -0.06082 0.000001000.00000 76 D30 0.08426 0.08426 0.000001000.00000 77 D31 0.08418 0.08418 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03687 0.03687 0.000001000.00000 80 D34 0.09176 0.09176 0.000001000.00000 81 D35 -0.09176 -0.09176 0.000001000.00000 82 D36 -0.05489 -0.05489 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03687 -0.03687 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05489 0.05489 0.000001000.00000 87 D41 -0.08426 -0.08426 0.000001000.00000 88 D42 -0.08418 -0.08418 0.000001000.00000 RFO step: Lambda0=1.882025858D-02 Lambda=-2.60504883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.05998879 RMS(Int)= 0.00061625 Iteration 2 RMS(Cart)= 0.00079311 RMS(Int)= 0.00030666 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00030666 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60814 0.01025 0.00000 0.00615 0.00562 2.61376 R2 2.06601 -0.00966 0.00000 -0.00568 -0.00568 2.06033 R3 2.06592 -0.01774 0.00000 -0.01055 -0.01055 2.05538 R4 2.60814 0.01025 0.00000 0.00124 0.00068 2.60882 R5 2.06333 -0.01444 0.00000 -0.00862 -0.00862 2.05472 R6 7.20296 -0.02464 0.00000 -0.11290 -0.11233 7.09063 R7 2.06601 -0.00966 0.00000 -0.00591 -0.00591 2.06010 R8 2.06592 -0.01774 0.00000 -0.01072 -0.01072 2.05521 R9 2.60814 0.01025 0.00000 0.00124 0.00068 2.60882 R10 2.06592 -0.01774 0.00000 -0.01072 -0.01072 2.05521 R11 2.06601 -0.00966 0.00000 -0.00591 -0.00591 2.06010 R12 2.60814 0.01025 0.00000 0.00615 0.00562 2.61376 R13 2.06333 -0.01444 0.00000 -0.00862 -0.00862 2.05472 R14 2.06592 -0.01774 0.00000 -0.01055 -0.01055 2.05538 R15 2.06601 -0.00966 0.00000 -0.00568 -0.00568 2.06033 R16 7.20296 -0.02464 0.00000 -0.19685 -0.19662 7.00634 A1 1.95874 0.01475 0.00000 0.02637 0.02695 1.98569 A2 2.27797 -0.01557 0.00000 -0.02588 -0.02602 2.25196 A3 1.96939 0.00438 0.00000 0.00662 0.00631 1.97570 A4 2.12354 0.03412 0.00000 0.02935 0.02882 2.15236 A5 2.07924 -0.01712 0.00000 -0.01524 -0.01504 2.06420 A6 2.07924 -0.01712 0.00000 -0.01491 -0.01472 2.06451 A7 0.96178 -0.01195 0.00000 -0.01902 -0.01964 0.94214 A8 1.95874 0.01475 0.00000 0.02799 0.02824 1.98698 A9 2.27797 -0.01557 0.00000 -0.02532 -0.02551 2.25247 A10 2.40139 0.00098 0.00000 -0.00519 -0.00496 2.39643 A11 1.75404 -0.00524 0.00000 -0.01032 -0.01039 1.74365 A12 1.96939 0.00438 0.00000 0.00775 0.00756 1.97695 A13 0.96178 -0.01195 0.00000 -0.01902 -0.01964 0.94214 A14 1.75404 -0.00524 0.00000 -0.01032 -0.01039 1.74365 A15 2.40139 0.00098 0.00000 -0.00519 -0.00496 2.39643 A16 2.27797 -0.01557 0.00000 -0.02532 -0.02551 2.25247 A17 1.95874 0.01475 0.00000 0.02799 0.02824 1.98698 A18 1.96939 0.00438 0.00000 0.00775 0.00756 1.97695 A19 2.12354 0.03412 0.00000 0.02935 0.02882 2.15236 A20 2.07924 -0.01712 0.00000 -0.01491 -0.01472 2.06451 A21 2.07924 -0.01712 0.00000 -0.01524 -0.01504 2.06420 A22 2.27797 -0.01557 0.00000 -0.02588 -0.02602 2.25196 A23 1.95874 0.01475 0.00000 0.02637 0.02695 1.98569 A24 1.96939 0.00438 0.00000 0.00662 0.00631 1.97570 A25 0.96178 -0.01195 0.00000 -0.00788 -0.00872 0.95306 A26 2.40140 0.00098 0.00000 -0.00756 -0.00736 2.39403 A27 1.75404 -0.00524 0.00000 -0.01061 -0.01057 1.74347 A28 0.96178 -0.01195 0.00000 -0.00788 -0.00872 0.95306 A29 1.75404 -0.00524 0.00000 -0.01061 -0.01057 1.74347 A30 2.40140 0.00098 0.00000 -0.00756 -0.00736 2.39403 D1 -2.72243 -0.01278 0.00000 -0.04644 -0.04693 -2.76936 D2 0.47162 -0.00959 0.00000 -0.02802 -0.02824 0.44338 D3 -0.03006 -0.00028 0.00000 -0.02244 -0.02246 -0.05252 D4 -3.11919 0.00291 0.00000 -0.00402 -0.00378 -3.12297 D5 -1.23202 0.00669 0.00000 0.03386 0.03396 -1.19806 D6 2.72243 0.01278 0.00000 0.05440 0.05479 2.77722 D7 0.03006 0.00028 0.00000 0.02091 0.02105 0.05111 D8 1.85711 0.00350 0.00000 0.01542 0.01526 1.87238 D9 -0.47162 0.00959 0.00000 0.03597 0.03609 -0.43553 D10 3.11919 -0.00291 0.00000 0.00247 0.00235 3.12155 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.82802 -0.01121 0.00000 -0.01698 -0.01680 -0.84481 D13 1.65058 -0.01020 0.00000 -0.02913 -0.02883 1.62175 D14 -1.65058 0.01020 0.00000 0.02913 0.02883 -1.62175 D15 0.66299 -0.00101 0.00000 0.01214 0.01203 0.67502 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.82802 0.01121 0.00000 0.01698 0.01680 0.84481 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.66299 0.00101 0.00000 -0.01214 -0.01203 -0.67502 D20 1.23202 -0.00669 0.00000 -0.03386 -0.03396 1.19806 D21 -1.85711 -0.00350 0.00000 -0.01542 -0.01526 -1.87238 D22 -0.03006 -0.00028 0.00000 -0.02091 -0.02105 -0.05111 D23 -3.11919 0.00291 0.00000 -0.00247 -0.00235 -3.12155 D24 -2.72243 -0.01278 0.00000 -0.05440 -0.05479 -2.77722 D25 0.47162 -0.00959 0.00000 -0.03597 -0.03609 0.43553 D26 0.03006 0.00028 0.00000 0.02244 0.02246 0.05252 D27 2.72243 0.01278 0.00000 0.04644 0.04693 2.76936 D28 3.11919 -0.00291 0.00000 0.00402 0.00378 3.12297 D29 -0.47162 0.00959 0.00000 0.02802 0.02824 -0.44338 D30 1.23202 -0.00669 0.00000 -0.02284 -0.02327 1.20875 D31 -1.85711 -0.00350 0.00000 -0.00441 -0.00459 -1.86170 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.82802 0.01121 0.00000 0.02181 0.02170 0.84972 D34 -1.65058 0.01020 0.00000 0.04112 0.04070 -1.60988 D35 1.65058 -0.01020 0.00000 -0.04112 -0.04070 1.60988 D36 -0.66299 0.00101 0.00000 -0.01932 -0.01900 -0.68199 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.82802 -0.01121 0.00000 -0.02181 -0.02170 -0.84972 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.66299 -0.00101 0.00000 0.01932 0.01900 0.68199 D41 -1.23202 0.00669 0.00000 0.02284 0.02327 -1.20875 D42 1.85711 0.00350 0.00000 0.00441 0.00459 1.86170 Item Value Threshold Converged? Maximum Force 0.034124 0.000450 NO RMS Force 0.011674 0.000300 NO Maximum Displacement 0.175611 0.001800 NO RMS Displacement 0.060153 0.001200 NO Predicted change in Energy=-2.163135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828895 0.192910 -0.233447 2 6 0 -1.220527 -0.456067 0.825701 3 6 0 -0.492909 0.198615 1.799263 4 6 0 0.492909 -0.198615 -1.799263 5 6 0 1.220527 0.456067 -0.825701 6 6 0 1.828895 -0.192910 0.233447 7 1 0 -2.641102 -0.374493 -0.688517 8 1 0 -1.263772 -1.542046 0.857628 9 1 0 1.263772 1.542046 -0.857628 10 1 0 1.878753 -1.258356 0.446372 11 1 0 2.641102 0.374493 0.688517 12 1 0 -1.878753 1.258356 -0.446372 13 1 0 -0.388163 -0.366236 2.725772 14 1 0 -0.319288 1.264947 1.924156 15 1 0 0.319288 -1.264947 -1.924156 16 1 0 0.388163 0.366236 -2.725772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383141 0.000000 3 C 2.432448 1.380529 0.000000 4 C 2.827692 3.145248 3.752201 0.000000 5 C 3.117530 3.085104 3.145248 1.380529 0.000000 6 C 3.707597 3.117530 2.827692 2.432448 1.383141 7 H 1.090281 2.077870 3.336500 3.329672 3.952319 8 H 2.126002 1.087309 2.123867 3.456849 3.605246 9 H 3.431379 3.605246 3.456849 2.123867 1.087309 10 H 4.039181 3.223833 3.094812 2.843675 2.233983 11 H 4.567698 3.952319 3.329672 3.336500 2.077870 12 H 1.087658 2.233983 2.843675 3.094812 3.223833 13 H 3.338462 2.076335 1.090160 4.613060 3.984599 14 H 2.843137 2.231753 1.087568 4.082343 3.253772 15 H 3.098150 3.253772 4.082343 1.087568 2.231753 16 H 3.340220 3.984599 4.613060 1.090160 2.076335 6 7 8 9 10 6 C 0.000000 7 H 4.567698 0.000000 8 H 3.431379 2.377137 0.000000 9 H 2.126002 4.353132 4.340761 0.000000 10 H 1.087658 4.743235 3.181992 3.149742 0.000000 11 H 1.090281 5.509889 4.353132 2.377137 1.818243 12 H 4.039181 1.818243 3.149742 3.181992 4.609739 13 H 3.340220 4.090619 2.374696 4.383057 3.336234 14 H 3.098150 3.860652 3.147815 3.212660 3.658181 15 H 2.843137 3.329207 3.212660 3.147815 2.837495 16 H 3.338462 3.724988 4.383057 2.374696 3.863115 11 12 13 14 15 11 H 0.000000 12 H 4.743235 0.000000 13 H 3.724988 3.863115 0.000000 14 H 3.329207 2.837495 1.818815 0.000000 15 H 3.860652 3.658181 4.788527 4.649477 0.000000 16 H 4.090619 3.336234 5.555045 4.788527 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828895 0.192910 -0.233447 2 6 0 -1.220527 -0.456067 0.825701 3 6 0 -0.492909 0.198615 1.799263 4 6 0 0.492909 -0.198615 -1.799263 5 6 0 1.220527 0.456067 -0.825701 6 6 0 1.828895 -0.192910 0.233447 7 1 0 -2.641102 -0.374493 -0.688517 8 1 0 -1.263772 -1.542046 0.857628 9 1 0 1.263772 1.542046 -0.857628 10 1 0 1.878753 -1.258356 0.446372 11 1 0 2.641102 0.374493 0.688517 12 1 0 -1.878753 1.258356 -0.446372 13 1 0 -0.388163 -0.366236 2.725772 14 1 0 -0.319288 1.264947 1.924156 15 1 0 0.319288 -1.264947 -1.924156 16 1 0 0.388163 0.366236 -2.725772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4155611 2.6591369 1.8892749 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 213.8489307960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.537033988 A.U. after 11 cycles Convg = 0.1815D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005762258 -0.022213871 -0.018803207 2 6 0.001090399 0.035718092 -0.003221995 3 6 0.016386767 -0.021270299 0.012569986 4 6 -0.016386767 0.021270299 -0.012569986 5 6 -0.001090399 -0.035718092 0.003221995 6 6 0.005762258 0.022213871 0.018803207 7 1 0.013969676 0.005147861 -0.010299103 8 1 -0.008196793 0.010910888 0.005288407 9 1 0.008196793 -0.010910888 -0.005288407 10 1 -0.008029422 0.010572489 -0.014051574 11 1 -0.013969676 -0.005147861 0.010299103 12 1 0.008029422 -0.010572489 0.014051574 13 1 0.015019088 0.005238370 -0.008755290 14 1 -0.009727362 -0.010622674 -0.012767660 15 1 0.009727362 0.010622674 0.012767660 16 1 -0.015019088 -0.005238370 0.008755290 ------------------------------------------------------------------- Cartesian Forces: Max 0.035718092 RMS 0.013937801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025666861 RMS 0.009587765 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 --- -0.00373 0.00499 0.01036 0.01874 0.02099 Eigenvalues --- 0.02166 0.02190 0.02314 0.02355 0.02415 Eigenvalues --- 0.02906 0.03316 0.03332 0.03398 0.06781 Eigenvalues --- 0.06927 0.10145 0.10207 0.10466 0.10743 Eigenvalues --- 0.11493 0.12285 0.13276 0.13597 0.15951 Eigenvalues --- 0.15960 0.16905 0.21985 0.34373 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34491 0.34598 0.34657 0.43640 0.46107 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D20 D5 D30 1 0.64638 0.64386 0.11651 -0.11651 0.11616 D41 D26 D3 D24 D6 1 -0.11616 -0.09654 0.09654 0.09652 -0.09652 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03747 0.03747 -0.00138 0.01874 2 R2 0.00178 0.00178 0.00000 0.00499 3 R3 0.00132 0.00132 0.00000 0.01036 4 R4 -0.03739 -0.03739 -0.01971 -0.00373 5 R5 0.00002 0.00002 0.00000 0.02099 6 R6 0.64480 0.64480 0.00000 0.02166 7 R7 -0.00175 -0.00175 0.00098 0.02190 8 R8 -0.00127 -0.00127 -0.00277 0.02314 9 R9 -0.03739 -0.03739 0.00000 0.02355 10 R10 -0.00127 -0.00127 -0.00769 0.02415 11 R11 -0.00175 -0.00175 0.00869 0.02906 12 R12 0.03747 0.03747 -0.00051 0.03316 13 R13 0.00002 0.00002 0.00000 0.03332 14 R14 0.00132 0.00132 0.00000 0.03398 15 R15 0.00178 0.00178 0.00000 0.06781 16 R16 -0.64446 -0.64446 0.01154 0.06927 17 A1 -0.00986 -0.00986 0.00000 0.10145 18 A2 -0.00415 -0.00415 -0.00071 0.10207 19 A3 -0.00975 -0.00975 -0.00394 0.10466 20 A4 -0.00071 -0.00071 0.00000 0.10743 21 A5 -0.00156 -0.00156 0.00000 0.11493 22 A6 0.00229 0.00229 0.00043 0.12285 23 A7 -0.08292 -0.08292 -0.01640 0.13276 24 A8 0.00977 0.00977 0.00000 0.13597 25 A9 0.00341 0.00341 0.00000 0.15951 26 A10 0.01788 0.01788 0.00002 0.15960 27 A11 0.00135 0.00135 0.00000 0.16905 28 A12 0.00973 0.00973 0.02620 0.21985 29 A13 -0.08292 -0.08292 -0.01111 0.34373 30 A14 0.00135 0.00135 -0.00004 0.34435 31 A15 0.01788 0.01788 0.00000 0.34436 32 A16 0.00341 0.00341 0.00000 0.34436 33 A17 0.00977 0.00977 0.00002 0.34441 34 A18 0.00973 0.00973 0.00000 0.34441 35 A19 -0.00071 -0.00071 0.00000 0.34441 36 A20 0.00229 0.00229 -0.00805 0.34491 37 A21 -0.00156 -0.00156 0.00000 0.34598 38 A22 -0.00415 -0.00415 -0.01165 0.34657 39 A23 -0.00986 -0.00986 0.00776 0.43640 40 A24 -0.00975 -0.00975 0.00102 0.46107 41 A25 0.08408 0.08408 0.00000 0.49072 42 A26 -0.01864 -0.01864 0.00000 0.49072 43 A27 -0.00122 -0.00122 0.000001000.00000 44 A28 0.08408 0.08408 0.000001000.00000 45 A29 -0.00122 -0.00122 0.000001000.00000 46 A30 -0.01864 -0.01864 0.000001000.00000 47 D1 0.06071 0.06071 0.000001000.00000 48 D2 0.06032 0.06032 0.000001000.00000 49 D3 -0.01074 -0.01074 0.000001000.00000 50 D4 -0.01112 -0.01112 0.000001000.00000 51 D5 0.08132 0.08132 0.000001000.00000 52 D6 0.05963 0.05963 0.000001000.00000 53 D7 -0.01100 -0.01100 0.000001000.00000 54 D8 0.08155 0.08155 0.000001000.00000 55 D9 0.05987 0.05987 0.000001000.00000 56 D10 -0.01076 -0.01076 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03750 0.03750 0.000001000.00000 59 D13 0.09075 0.09075 0.000001000.00000 60 D14 -0.09075 -0.09075 0.000001000.00000 61 D15 -0.05325 -0.05325 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03750 -0.03750 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05325 0.05325 0.000001000.00000 66 D20 -0.08132 -0.08132 0.000001000.00000 67 D21 -0.08155 -0.08155 0.000001000.00000 68 D22 0.01100 0.01100 0.000001000.00000 69 D23 0.01076 0.01076 0.000001000.00000 70 D24 -0.05963 -0.05963 0.000001000.00000 71 D25 -0.05987 -0.05987 0.000001000.00000 72 D26 0.01074 0.01074 0.000001000.00000 73 D27 -0.06071 -0.06071 0.000001000.00000 74 D28 0.01112 0.01112 0.000001000.00000 75 D29 -0.06032 -0.06032 0.000001000.00000 76 D30 0.08210 0.08210 0.000001000.00000 77 D31 0.08172 0.08172 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03737 0.03737 0.000001000.00000 80 D34 0.09085 0.09085 0.000001000.00000 81 D35 -0.09085 -0.09085 0.000001000.00000 82 D36 -0.05349 -0.05349 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03737 -0.03737 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05349 0.05349 0.000001000.00000 87 D41 -0.08210 -0.08210 0.000001000.00000 88 D42 -0.08172 -0.08172 0.000001000.00000 RFO step: Lambda0=1.884360450D-02 Lambda=-2.66445436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.04014680 RMS(Int)= 0.00060835 Iteration 2 RMS(Cart)= 0.00075722 RMS(Int)= 0.00011573 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011573 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61376 0.00549 0.00000 0.01109 0.01121 2.62497 R2 2.06033 -0.00879 0.00000 0.00008 0.00008 2.06041 R3 2.05538 -0.01348 0.00000 0.00010 0.00010 2.05547 R4 2.60882 0.00751 0.00000 -0.01128 -0.01113 2.59769 R5 2.05472 -0.01042 0.00000 -0.00013 -0.00013 2.05459 R6 7.09063 -0.02535 0.00000 0.18079 0.18070 7.27133 R7 2.06010 -0.00871 0.00000 -0.00097 -0.00097 2.05913 R8 2.05521 -0.01343 0.00000 -0.00068 -0.00068 2.05453 R9 2.60882 0.00751 0.00000 -0.01128 -0.01113 2.59769 R10 2.05521 -0.01343 0.00000 -0.00068 -0.00068 2.05453 R11 2.06010 -0.00871 0.00000 -0.00097 -0.00097 2.05913 R12 2.61376 0.00549 0.00000 0.01109 0.01121 2.62497 R13 2.05472 -0.01042 0.00000 -0.00013 -0.00013 2.05459 R14 2.05538 -0.01348 0.00000 0.00010 0.00010 2.05547 R15 2.06033 -0.00879 0.00000 0.00008 0.00008 2.06041 R16 7.00634 -0.02422 0.00000 -0.20516 -0.20527 6.80107 A1 1.98569 0.01173 0.00000 -0.00213 -0.00209 1.98361 A2 2.25196 -0.01319 0.00000 -0.00253 -0.00275 2.24920 A3 1.97570 0.00436 0.00000 -0.00220 -0.00225 1.97346 A4 2.15236 0.02567 0.00000 0.00046 0.00058 2.15295 A5 2.06420 -0.01295 0.00000 -0.00087 -0.00093 2.06326 A6 2.06451 -0.01288 0.00000 0.00034 0.00028 2.06479 A7 0.94214 -0.00943 0.00000 -0.02542 -0.02511 0.91703 A8 1.98698 0.01161 0.00000 0.00378 0.00377 1.99075 A9 2.25247 -0.01318 0.00000 -0.00027 -0.00049 2.25197 A10 2.39643 0.00059 0.00000 0.00520 0.00497 2.40140 A11 1.74365 -0.00493 0.00000 -0.00024 -0.00022 1.74343 A12 1.97695 0.00436 0.00000 0.00361 0.00360 1.98055 A13 0.94214 -0.00943 0.00000 -0.02542 -0.02511 0.91703 A14 1.74365 -0.00493 0.00000 -0.00024 -0.00022 1.74343 A15 2.39643 0.00059 0.00000 0.00520 0.00497 2.40140 A16 2.25247 -0.01318 0.00000 -0.00027 -0.00049 2.25197 A17 1.98698 0.01161 0.00000 0.00378 0.00377 1.99075 A18 1.97695 0.00436 0.00000 0.00361 0.00360 1.98055 A19 2.15236 0.02567 0.00000 0.00046 0.00058 2.15295 A20 2.06451 -0.01288 0.00000 0.00034 0.00028 2.06479 A21 2.06420 -0.01295 0.00000 -0.00087 -0.00093 2.06326 A22 2.25196 -0.01319 0.00000 -0.00253 -0.00275 2.24920 A23 1.98569 0.01173 0.00000 -0.00213 -0.00209 1.98361 A24 1.97570 0.00436 0.00000 -0.00220 -0.00225 1.97346 A25 0.95306 -0.00954 0.00000 0.02456 0.02482 0.97788 A26 2.39403 0.00095 0.00000 -0.00572 -0.00598 2.38805 A27 1.74347 -0.00518 0.00000 -0.00099 -0.00090 1.74257 A28 0.95306 -0.00954 0.00000 0.02456 0.02482 0.97788 A29 1.74347 -0.00518 0.00000 -0.00099 -0.00090 1.74257 A30 2.39403 0.00095 0.00000 -0.00572 -0.00598 2.38805 D1 -2.76936 -0.01180 0.00000 0.01521 0.01535 -2.75401 D2 0.44338 -0.00852 0.00000 0.01647 0.01654 0.45992 D3 -0.05252 -0.00137 0.00000 -0.00520 -0.00517 -0.05769 D4 -3.12297 0.00190 0.00000 -0.00394 -0.00398 -3.12695 D5 -1.19806 0.00614 0.00000 0.02669 0.02664 -1.17142 D6 2.77722 0.01156 0.00000 0.02085 0.02069 2.79791 D7 0.05111 0.00130 0.00000 -0.00133 -0.00131 0.04980 D8 1.87238 0.00287 0.00000 0.02538 0.02540 1.89778 D9 -0.43553 0.00828 0.00000 0.01954 0.01945 -0.41608 D10 3.12155 -0.00197 0.00000 -0.00264 -0.00255 3.11900 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.84481 -0.00927 0.00000 0.01032 0.01046 -0.83435 D13 1.62175 -0.00834 0.00000 0.02628 0.02631 1.64806 D14 -1.62175 0.00834 0.00000 -0.02628 -0.02631 -1.64806 D15 0.67502 -0.00092 0.00000 -0.01596 -0.01584 0.65918 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.84481 0.00927 0.00000 -0.01032 -0.01046 0.83435 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.67502 0.00092 0.00000 0.01596 0.01584 -0.65918 D20 1.19806 -0.00614 0.00000 -0.02669 -0.02664 1.17142 D21 -1.87238 -0.00287 0.00000 -0.02538 -0.02540 -1.89778 D22 -0.05111 -0.00130 0.00000 0.00133 0.00131 -0.04980 D23 -3.12155 0.00197 0.00000 0.00264 0.00255 -3.11900 D24 -2.77722 -0.01156 0.00000 -0.02085 -0.02069 -2.79791 D25 0.43553 -0.00828 0.00000 -0.01954 -0.01945 0.41608 D26 0.05252 0.00137 0.00000 0.00520 0.00517 0.05769 D27 2.76936 0.01180 0.00000 -0.01521 -0.01535 2.75401 D28 3.12297 -0.00190 0.00000 0.00394 0.00398 3.12695 D29 -0.44338 0.00852 0.00000 -0.01647 -0.01654 -0.45992 D30 1.20875 -0.00685 0.00000 0.02222 0.02226 1.23101 D31 -1.86170 -0.00358 0.00000 0.02348 0.02346 -1.83824 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.84972 0.00914 0.00000 0.01211 0.01201 0.86173 D34 -1.60988 0.00811 0.00000 0.02799 0.02795 -1.58193 D35 1.60988 -0.00811 0.00000 -0.02799 -0.02795 1.58193 D36 -0.68199 0.00103 0.00000 -0.01588 -0.01594 -0.69793 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.84972 -0.00914 0.00000 -0.01211 -0.01201 -0.86173 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.68199 -0.00103 0.00000 0.01588 0.01594 0.69793 D41 -1.20875 0.00685 0.00000 -0.02222 -0.02226 -1.23101 D42 1.86170 0.00358 0.00000 -0.02348 -0.02346 1.83824 Item Value Threshold Converged? Maximum Force 0.025667 0.000450 NO RMS Force 0.009588 0.000300 NO Maximum Displacement 0.111867 0.001800 NO RMS Displacement 0.040629 0.001200 NO Predicted change in Energy= 6.578408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774698 0.191531 -0.227847 2 6 0 -1.196793 -0.455937 0.856742 3 6 0 -0.503098 0.199271 1.846245 4 6 0 0.503098 -0.199271 -1.846245 5 6 0 1.196793 0.455937 -0.856742 6 6 0 1.774698 -0.191531 0.227847 7 1 0 -2.581904 -0.373191 -0.695086 8 1 0 -1.239881 -1.541819 0.889819 9 1 0 1.239881 1.541819 -0.889819 10 1 0 1.820799 -1.257071 0.441409 11 1 0 2.581904 0.373191 0.695086 12 1 0 -1.820799 1.257071 -0.441409 13 1 0 -0.407535 -0.367691 2.771851 14 1 0 -0.333174 1.265723 1.972052 15 1 0 0.333174 -1.265723 -1.972052 16 1 0 0.407535 0.367691 -2.771851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389072 0.000000 3 C 2.432876 1.374637 0.000000 4 C 2.821399 3.203379 3.847823 0.000000 5 C 3.048799 3.081686 3.203379 1.374637 0.000000 6 C 3.598973 3.048799 2.821399 2.432876 1.389072 7 H 1.090324 2.081718 3.332794 3.297370 3.871968 8 H 2.130660 1.087240 2.118725 3.510905 3.602622 9 H 3.368853 3.602622 3.510905 2.118725 1.087240 10 H 3.933694 3.149631 3.081394 2.844053 2.238074 11 H 4.456993 3.871968 3.297370 3.332794 2.081718 12 H 1.087709 2.238074 2.844053 3.081394 3.149631 13 H 3.343659 2.073249 1.089645 4.710035 4.052026 14 H 2.841027 2.225728 1.087208 4.174320 3.316418 15 H 3.099833 3.316418 4.174320 1.087208 2.225728 16 H 3.356357 4.052026 4.710035 1.089645 2.073249 6 7 8 9 10 6 C 0.000000 7 H 4.456993 0.000000 8 H 3.368853 2.382990 0.000000 9 H 2.130660 4.279162 4.338797 0.000000 10 H 1.087709 4.632133 3.106431 3.153319 0.000000 11 H 1.090324 5.399499 4.279162 2.382990 1.816973 12 H 3.933694 1.816973 3.153319 3.106431 4.512373 13 H 3.356357 4.092379 2.369266 4.446127 3.344762 14 H 3.099833 3.854407 3.142553 3.277352 3.653349 15 H 2.841027 3.305289 3.277352 3.142553 2.835118 16 H 3.343659 3.714648 4.446127 2.369266 3.868101 11 12 13 14 15 11 H 0.000000 12 H 4.632133 0.000000 13 H 3.714648 3.868101 0.000000 14 H 3.305289 2.835118 1.820234 0.000000 15 H 3.854407 3.653349 4.884642 4.733729 0.000000 16 H 4.092379 3.344762 5.651351 4.884642 1.820234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774698 0.191531 -0.227847 2 6 0 -1.196793 -0.455937 0.856742 3 6 0 -0.503098 0.199271 1.846245 4 6 0 0.503098 -0.199271 -1.846245 5 6 0 1.196793 0.455937 -0.856742 6 6 0 1.774698 -0.191531 0.227847 7 1 0 -2.581904 -0.373191 -0.695086 8 1 0 -1.239881 -1.541819 0.889819 9 1 0 1.239881 1.541819 -0.889819 10 1 0 1.820799 -1.257071 0.441409 11 1 0 2.581904 0.373191 0.695086 12 1 0 -1.820799 1.257071 -0.441409 13 1 0 -0.407535 -0.367691 2.771851 14 1 0 -0.333174 1.265723 1.972052 15 1 0 0.333174 -1.265723 -1.972052 16 1 0 0.407535 0.367691 -2.771851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4506231 2.6558217 1.8937594 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 214.0379378166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.536922915 A.U. after 10 cycles Convg = 0.3550D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007154035 -0.023950766 -0.016219861 2 6 -0.003739354 0.035170772 -0.010887567 3 6 0.018880883 -0.019085342 0.012444243 4 6 -0.018880883 0.019085342 -0.012444243 5 6 0.003739354 -0.035170772 0.010887567 6 6 0.007154035 0.023950766 0.016219861 7 1 0.014052981 0.004932877 -0.009646631 8 1 -0.008456699 0.010830425 0.004754984 9 1 0.008456699 -0.010830425 -0.004754984 10 1 -0.007813367 0.010538223 -0.014206007 11 1 -0.014052981 -0.004932877 0.009646631 12 1 0.007813367 -0.010538223 0.014206007 13 1 0.015176204 0.005414962 -0.008152731 14 1 -0.009325769 -0.010498196 -0.012595099 15 1 0.009325769 0.010498196 0.012595099 16 1 -0.015176204 -0.005414962 0.008152731 ------------------------------------------------------------------- Cartesian Forces: Max 0.035170772 RMS 0.014016574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027579835 RMS 0.009572522 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 --- -0.00117 0.00499 0.01035 0.01941 0.02032 Eigenvalues --- 0.02129 0.02241 0.02314 0.02355 0.02457 Eigenvalues --- 0.02867 0.03243 0.03341 0.03483 0.06779 Eigenvalues --- 0.06934 0.10062 0.10163 0.10613 0.10735 Eigenvalues --- 0.11483 0.12266 0.13308 0.13621 0.15949 Eigenvalues --- 0.15960 0.16917 0.21904 0.34378 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34487 0.34598 0.34647 0.43587 0.46125 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D20 D5 D30 1 0.65028 0.63879 0.11816 -0.11816 0.11672 D41 D26 D3 D24 D6 1 -0.11672 -0.09950 0.09950 0.09750 -0.09750 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03752 0.03752 -0.00780 0.01941 2 R2 0.00185 0.00185 0.00000 0.00499 3 R3 0.00146 0.00146 0.00000 0.01035 4 R4 -0.03703 -0.03703 -0.01924 -0.00117 5 R5 0.00013 0.00013 0.00000 0.02032 6 R6 0.64552 0.64552 0.00350 0.02129 7 R7 -0.00167 -0.00167 0.00000 0.02241 8 R8 -0.00113 -0.00113 0.00331 0.02314 9 R9 -0.03703 -0.03703 0.00000 0.02355 10 R10 -0.00113 -0.00113 -0.00709 0.02457 11 R11 -0.00167 -0.00167 0.00818 0.02867 12 R12 0.03752 0.03752 0.00000 0.03243 13 R13 0.00013 0.00013 -0.00221 0.03341 14 R14 0.00146 0.00146 0.00000 0.03483 15 R15 0.00185 0.00185 0.00000 0.06779 16 R16 -0.64326 -0.64326 0.01145 0.06934 17 A1 -0.01002 -0.01002 -0.00222 0.10062 18 A2 -0.00585 -0.00585 0.00000 0.10163 19 A3 -0.00986 -0.00986 -0.00333 0.10613 20 A4 -0.00397 -0.00397 0.00000 0.10735 21 A5 0.00013 0.00013 0.00000 0.11483 22 A6 0.00394 0.00394 0.00234 0.12266 23 A7 -0.08024 -0.08024 -0.01625 0.13308 24 A8 0.00951 0.00951 0.00000 0.13621 25 A9 0.00174 0.00174 0.00000 0.15949 26 A10 0.01640 0.01640 -0.00013 0.15960 27 A11 0.00139 0.00139 0.00000 0.16917 28 A12 0.00975 0.00975 0.02581 0.21904 29 A13 -0.08024 -0.08024 -0.01086 0.34378 30 A14 0.00139 0.00139 -0.00020 0.34435 31 A15 0.01640 0.01640 0.00000 0.34436 32 A16 0.00174 0.00174 0.00000 0.34436 33 A17 0.00951 0.00951 0.00006 0.34441 34 A18 0.00975 0.00975 0.00000 0.34441 35 A19 -0.00397 -0.00397 0.00000 0.34441 36 A20 0.00394 0.00394 -0.00853 0.34487 37 A21 0.00013 0.00013 0.00000 0.34598 38 A22 -0.00585 -0.00585 -0.01119 0.34647 39 A23 -0.01002 -0.01002 0.00739 0.43587 40 A24 -0.00986 -0.00986 0.00563 0.46125 41 A25 0.08679 0.08679 0.00000 0.49072 42 A26 -0.02063 -0.02063 0.00000 0.49072 43 A27 -0.00066 -0.00066 0.000001000.00000 44 A28 0.08679 0.08679 0.000001000.00000 45 A29 -0.00066 -0.00066 0.000001000.00000 46 A30 -0.02063 -0.02063 0.000001000.00000 47 D1 0.06329 0.06329 0.000001000.00000 48 D2 0.06145 0.06145 0.000001000.00000 49 D3 -0.01000 -0.01000 0.000001000.00000 50 D4 -0.01184 -0.01184 0.000001000.00000 51 D5 0.07972 0.07972 0.000001000.00000 52 D6 0.05716 0.05716 0.000001000.00000 53 D7 -0.01150 -0.01150 0.000001000.00000 54 D8 0.08141 0.08141 0.000001000.00000 55 D9 0.05886 0.05886 0.000001000.00000 56 D10 -0.00981 -0.00981 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03797 0.03797 0.000001000.00000 59 D13 0.09059 0.09059 0.000001000.00000 60 D14 -0.09059 -0.09059 0.000001000.00000 61 D15 -0.05262 -0.05262 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03797 -0.03797 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05262 0.05262 0.000001000.00000 66 D20 -0.07972 -0.07972 0.000001000.00000 67 D21 -0.08141 -0.08141 0.000001000.00000 68 D22 0.01150 0.01150 0.000001000.00000 69 D23 0.00981 0.00981 0.000001000.00000 70 D24 -0.05716 -0.05716 0.000001000.00000 71 D25 -0.05886 -0.05886 0.000001000.00000 72 D26 0.01000 0.01000 0.000001000.00000 73 D27 -0.06329 -0.06329 0.000001000.00000 74 D28 0.01184 0.01184 0.000001000.00000 75 D29 -0.06145 -0.06145 0.000001000.00000 76 D30 0.08420 0.08420 0.000001000.00000 77 D31 0.08236 0.08236 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03718 0.03718 0.000001000.00000 80 D34 0.09112 0.09112 0.000001000.00000 81 D35 -0.09112 -0.09112 0.000001000.00000 82 D36 -0.05394 -0.05394 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03718 -0.03718 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05394 0.05394 0.000001000.00000 87 D41 -0.08420 -0.08420 0.000001000.00000 88 D42 -0.08236 -0.08236 0.000001000.00000 RFO step: Lambda0=2.215300666D-02 Lambda=-2.52100218D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03699770 RMS(Int)= 0.00391369 Iteration 2 RMS(Cart)= 0.00581262 RMS(Int)= 0.00011700 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00011694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011694 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62497 0.00087 0.00000 0.00981 0.00985 2.63482 R2 2.06041 -0.00882 0.00000 -0.00141 -0.00141 2.05900 R3 2.05547 -0.01344 0.00000 -0.00101 -0.00101 2.05446 R4 2.59769 0.01208 0.00000 -0.01044 -0.01032 2.58736 R5 2.05459 -0.01034 0.00000 -0.00069 -0.00069 2.05389 R6 7.27133 -0.02758 0.00000 0.13259 0.13260 7.40393 R7 2.05913 -0.00841 0.00000 -0.00238 -0.00238 2.05675 R8 2.05453 -0.01321 0.00000 -0.00176 -0.00176 2.05277 R9 2.59769 0.01208 0.00000 -0.01044 -0.01032 2.58736 R10 2.05453 -0.01321 0.00000 -0.00176 -0.00176 2.05277 R11 2.05913 -0.00841 0.00000 -0.00238 -0.00238 2.05675 R12 2.62497 0.00087 0.00000 0.00981 0.00985 2.63482 R13 2.05459 -0.01034 0.00000 -0.00069 -0.00069 2.05389 R14 2.05547 -0.01344 0.00000 -0.00101 -0.00101 2.05446 R15 2.06041 -0.00882 0.00000 -0.00141 -0.00141 2.05900 R16 6.80107 -0.02117 0.00000 -0.23812 -0.23826 6.56281 A1 1.98361 0.01189 0.00000 0.00095 0.00111 1.98471 A2 2.24920 -0.01307 0.00000 -0.00748 -0.00768 2.24152 A3 1.97346 0.00429 0.00000 0.00026 0.00016 1.97362 A4 2.15295 0.02517 0.00000 0.00208 0.00217 2.15512 A5 2.06326 -0.01287 0.00000 -0.00216 -0.00221 2.06105 A6 2.06479 -0.01245 0.00000 -0.00026 -0.00031 2.06448 A7 0.91703 -0.00908 0.00000 -0.02555 -0.02521 0.89182 A8 1.99075 0.01123 0.00000 0.00682 0.00672 1.99747 A9 2.25197 -0.01304 0.00000 -0.00521 -0.00543 2.24654 A10 2.40140 -0.00014 0.00000 0.00395 0.00379 2.40519 A11 1.74343 -0.00438 0.00000 -0.00262 -0.00269 1.74074 A12 1.98055 0.00431 0.00000 0.00568 0.00571 1.98626 A13 0.91703 -0.00908 0.00000 -0.02555 -0.02521 0.89182 A14 1.74343 -0.00438 0.00000 -0.00262 -0.00269 1.74074 A15 2.40140 -0.00014 0.00000 0.00395 0.00379 2.40519 A16 2.25197 -0.01304 0.00000 -0.00521 -0.00543 2.24654 A17 1.99075 0.01123 0.00000 0.00682 0.00672 1.99747 A18 1.98055 0.00431 0.00000 0.00568 0.00571 1.98626 A19 2.15295 0.02517 0.00000 0.00208 0.00217 2.15512 A20 2.06479 -0.01245 0.00000 -0.00026 -0.00031 2.06448 A21 2.06326 -0.01287 0.00000 -0.00216 -0.00221 2.06105 A22 2.24920 -0.01307 0.00000 -0.00748 -0.00768 2.24152 A23 1.98361 0.01189 0.00000 0.00095 0.00111 1.98471 A24 1.97346 0.00429 0.00000 0.00026 0.00016 1.97362 A25 0.97788 -0.00972 0.00000 0.02213 0.02223 1.00011 A26 2.38805 0.00185 0.00000 -0.00642 -0.00667 2.38138 A27 1.74257 -0.00572 0.00000 -0.00287 -0.00268 1.73989 A28 0.97788 -0.00972 0.00000 0.02213 0.02223 1.00011 A29 1.74257 -0.00572 0.00000 -0.00287 -0.00268 1.73989 A30 2.38805 0.00185 0.00000 -0.00642 -0.00667 2.38138 D1 -2.75401 -0.01217 0.00000 0.00502 0.00511 -2.74890 D2 0.45992 -0.00896 0.00000 0.01057 0.01061 0.47053 D3 -0.05769 -0.00151 0.00000 -0.01179 -0.01169 -0.06938 D4 -3.12695 0.00170 0.00000 -0.00624 -0.00618 -3.13313 D5 -1.17142 0.00448 0.00000 0.03310 0.03305 -1.13837 D6 2.79791 0.01086 0.00000 0.02992 0.02978 2.82769 D7 0.04980 0.00115 0.00000 0.00526 0.00537 0.05517 D8 1.89778 0.00125 0.00000 0.02747 0.02746 1.92524 D9 -0.41608 0.00762 0.00000 0.02430 0.02419 -0.39188 D10 3.11900 -0.00208 0.00000 -0.00037 -0.00022 3.11878 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.83435 -0.00947 0.00000 0.00704 0.00724 -0.82711 D13 1.64806 -0.00882 0.00000 0.02127 0.02129 1.66935 D14 -1.64806 0.00882 0.00000 -0.02127 -0.02129 -1.66935 D15 0.65918 -0.00065 0.00000 -0.01423 -0.01405 0.64513 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.83435 0.00947 0.00000 -0.00704 -0.00724 0.82711 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.65918 0.00065 0.00000 0.01423 0.01405 -0.64513 D20 1.17142 -0.00448 0.00000 -0.03310 -0.03305 1.13837 D21 -1.89778 -0.00125 0.00000 -0.02747 -0.02746 -1.92524 D22 -0.04980 -0.00115 0.00000 -0.00526 -0.00537 -0.05517 D23 -3.11900 0.00208 0.00000 0.00037 0.00022 -3.11878 D24 -2.79791 -0.01086 0.00000 -0.02992 -0.02978 -2.82769 D25 0.41608 -0.00762 0.00000 -0.02430 -0.02419 0.39188 D26 0.05769 0.00151 0.00000 0.01179 0.01169 0.06938 D27 2.75401 0.01217 0.00000 -0.00502 -0.00511 2.74890 D28 3.12695 -0.00170 0.00000 0.00624 0.00618 3.13313 D29 -0.45992 0.00896 0.00000 -0.01057 -0.01061 -0.47053 D30 1.23101 -0.00844 0.00000 0.01355 0.01354 1.24455 D31 -1.83824 -0.00523 0.00000 0.01910 0.01904 -1.81920 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.86173 0.00878 0.00000 0.01501 0.01497 0.87670 D34 -1.58193 0.00750 0.00000 0.02969 0.02962 -1.55231 D35 1.58193 -0.00750 0.00000 -0.02969 -0.02962 1.55231 D36 -0.69793 0.00128 0.00000 -0.01469 -0.01465 -0.71258 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.86173 -0.00878 0.00000 -0.01501 -0.01497 -0.87670 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.69793 -0.00128 0.00000 0.01469 0.01465 0.71258 D41 -1.23101 0.00844 0.00000 -0.01355 -0.01354 -1.24455 D42 1.83824 0.00523 0.00000 -0.01910 -0.01904 1.81920 Item Value Threshold Converged? Maximum Force 0.027580 0.000450 NO RMS Force 0.009573 0.000300 NO Maximum Displacement 0.137716 0.001800 NO RMS Displacement 0.041640 0.001200 NO Predicted change in Energy=-2.075096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710841 0.188461 -0.229667 2 6 0 -1.166373 -0.455850 0.880490 3 6 0 -0.502157 0.198532 1.883106 4 6 0 0.502157 -0.198532 -1.883106 5 6 0 1.166373 0.455850 -0.880490 6 6 0 1.710841 -0.188461 0.229667 7 1 0 -2.509028 -0.372897 -0.714386 8 1 0 -1.211380 -1.541231 0.915365 9 1 0 1.211380 1.541231 -0.915365 10 1 0 1.750876 -1.254321 0.440116 11 1 0 2.509028 0.372897 0.714386 12 1 0 -1.750876 1.254321 -0.440116 13 1 0 -0.408498 -0.369399 2.806830 14 1 0 -0.337514 1.265242 2.005667 15 1 0 0.337514 -1.265242 -2.005667 16 1 0 0.408498 0.369399 -2.806830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394285 0.000000 3 C 2.434097 1.369174 0.000000 4 C 2.789442 3.238467 3.917992 0.000000 5 C 2.961997 3.061691 3.238467 1.369174 0.000000 6 C 3.472890 2.961997 2.789442 2.434097 1.394285 7 H 1.089576 2.086440 3.331820 3.234741 3.771337 8 H 2.133634 1.086873 2.113361 3.545488 3.587079 9 H 3.292346 3.587079 3.545488 2.113361 1.086873 10 H 3.809687 3.056440 3.044530 2.841012 2.238376 11 H 4.328111 3.771337 3.234741 3.331820 2.086440 12 H 1.087175 2.238376 2.841012 3.044530 3.056440 13 H 3.350764 2.071867 1.088385 4.780584 4.093602 14 H 2.835878 2.217022 1.086277 4.239132 3.353609 15 H 3.076229 3.353609 4.239132 1.086277 2.217022 16 H 3.341572 4.093602 4.780584 1.088385 2.071867 6 7 8 9 10 6 C 0.000000 7 H 4.328111 0.000000 8 H 3.292346 2.388510 0.000000 9 H 2.133634 4.188760 4.326997 0.000000 10 H 1.087175 4.500729 3.013824 3.153331 0.000000 11 H 1.089576 5.270529 4.188760 2.388510 1.816000 12 H 3.809687 1.816000 3.153331 3.013824 4.396630 13 H 3.341572 4.100146 2.365470 4.486562 3.323750 14 H 3.076229 3.846772 3.135074 3.317781 3.627743 15 H 2.835878 3.250614 3.317781 3.135074 2.824813 16 H 3.350764 3.666235 4.486562 2.365470 3.870543 11 12 13 14 15 11 H 0.000000 12 H 4.500729 0.000000 13 H 3.666235 3.870543 0.000000 14 H 3.250614 2.824813 1.821798 0.000000 15 H 3.846772 3.627743 4.951686 4.790597 0.000000 16 H 4.100146 3.323750 5.720706 4.951686 1.821798 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710841 0.188461 -0.229667 2 6 0 -1.166373 -0.455850 0.880490 3 6 0 -0.502157 0.198532 1.883106 4 6 0 0.502157 -0.198532 -1.883106 5 6 0 1.166373 0.455850 -0.880490 6 6 0 1.710841 -0.188461 0.229667 7 1 0 -2.509028 -0.372897 -0.714386 8 1 0 -1.211380 -1.541231 0.915365 9 1 0 1.211380 1.541231 -0.915365 10 1 0 1.750876 -1.254321 0.440116 11 1 0 2.509028 0.372897 0.714386 12 1 0 -1.750876 1.254321 -0.440116 13 1 0 -0.408498 -0.369399 2.806830 14 1 0 -0.337514 1.265242 2.005667 15 1 0 0.337514 -1.265242 -2.005667 16 1 0 0.408498 0.369399 -2.806830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333154 2.6756171 1.9177904 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 214.8786340101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.538907368 A.U. after 10 cycles Convg = 0.6151D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008462484 -0.025028812 -0.013540401 2 6 -0.008573627 0.033309272 -0.017945976 3 6 0.021174538 -0.016559885 0.011236319 4 6 -0.021174538 0.016559885 -0.011236319 5 6 0.008573627 -0.033309272 0.017945976 6 6 0.008462484 0.025028812 0.013540401 7 1 0.013520981 0.004645885 -0.008675089 8 1 -0.008480226 0.010451444 0.004218446 9 1 0.008480226 -0.010451444 -0.004218446 10 1 -0.007194648 0.010201293 -0.013917520 11 1 -0.013520981 -0.004645885 0.008675089 12 1 0.007194648 -0.010201293 0.013917520 13 1 0.014828863 0.005416743 -0.007275445 14 1 -0.008761007 -0.010047145 -0.011898453 15 1 0.008761007 0.010047145 0.011898453 16 1 -0.014828863 -0.005416743 0.007275445 ------------------------------------------------------------------- Cartesian Forces: Max 0.033309272 RMS 0.013971526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029395404 RMS 0.009404661 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 --- 0.00080 0.00502 0.01030 0.01965 0.01993 Eigenvalues --- 0.02073 0.02314 0.02326 0.02355 0.02536 Eigenvalues --- 0.02820 0.03144 0.03381 0.03566 0.06772 Eigenvalues --- 0.06950 0.09888 0.10213 0.10724 0.10779 Eigenvalues --- 0.11479 0.12243 0.13372 0.13683 0.15943 Eigenvalues --- 0.15955 0.16959 0.21806 0.34380 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34487 0.34598 0.34647 0.43455 0.46163 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D20 D5 D30 1 0.65046 0.63035 0.12239 -0.12239 0.12032 D41 D26 D3 D7 D22 1 -0.12032 -0.10365 0.10365 -0.09632 0.09632 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03731 0.03731 -0.01459 0.01993 2 R2 0.00198 0.00198 0.00000 0.00502 3 R3 0.00162 0.00162 0.00000 0.01030 4 R4 -0.03644 -0.03644 0.00000 0.01965 5 R5 0.00025 0.00025 -0.01821 0.00080 6 R6 0.64748 0.64748 0.00408 0.02073 7 R7 -0.00154 -0.00154 0.00358 0.02314 8 R8 -0.00096 -0.00096 0.00000 0.02326 9 R9 -0.03644 -0.03644 0.00000 0.02355 10 R10 -0.00096 -0.00096 -0.00639 0.02536 11 R11 -0.00154 -0.00154 0.00763 0.02820 12 R12 0.03731 0.03731 0.00000 0.03144 13 R13 0.00025 0.00025 -0.00307 0.03381 14 R14 0.00162 0.00162 0.00000 0.03566 15 R15 0.00198 0.00198 0.00000 0.06772 16 R16 -0.64063 -0.64063 0.01075 0.06950 17 A1 -0.01001 -0.01001 -0.00244 0.09888 18 A2 -0.00728 -0.00728 0.00000 0.10213 19 A3 -0.01024 -0.01024 0.00000 0.10724 20 A4 -0.00700 -0.00700 -0.00294 0.10779 21 A5 0.00184 0.00184 0.00000 0.11479 22 A6 0.00537 0.00537 0.00384 0.12243 23 A7 -0.07731 -0.07731 -0.01554 0.13372 24 A8 0.00882 0.00882 0.00000 0.13683 25 A9 0.00030 0.00030 0.00000 0.15943 26 A10 0.01536 0.01536 -0.00033 0.15955 27 A11 0.00099 0.00099 0.00000 0.16959 28 A12 0.00990 0.00990 0.02465 0.21806 29 A13 -0.07731 -0.07731 -0.01029 0.34380 30 A14 0.00099 0.00099 -0.00037 0.34435 31 A15 0.01536 0.01536 0.00000 0.34436 32 A16 0.00030 0.00030 0.00000 0.34436 33 A17 0.00882 0.00882 0.00012 0.34441 34 A18 0.00990 0.00990 0.00000 0.34441 35 A19 -0.00700 -0.00700 0.00000 0.34441 36 A20 0.00537 0.00537 -0.00817 0.34487 37 A21 0.00184 0.00184 0.00000 0.34598 38 A22 -0.00728 -0.00728 -0.01070 0.34647 39 A23 -0.01001 -0.01001 0.00667 0.43455 40 A24 -0.01024 -0.01024 0.00985 0.46163 41 A25 0.08929 0.08929 0.00000 0.49072 42 A26 -0.02289 -0.02289 0.00000 0.49072 43 A27 0.00051 0.00051 0.000001000.00000 44 A28 0.08929 0.08929 0.000001000.00000 45 A29 0.00051 0.00051 0.000001000.00000 46 A30 -0.02289 -0.02289 0.000001000.00000 47 D1 0.06614 0.06614 0.000001000.00000 48 D2 0.06272 0.06272 0.000001000.00000 49 D3 -0.00875 -0.00875 0.000001000.00000 50 D4 -0.01216 -0.01216 0.000001000.00000 51 D5 0.07808 0.07808 0.000001000.00000 52 D6 0.05441 0.05441 0.000001000.00000 53 D7 -0.01192 -0.01192 0.000001000.00000 54 D8 0.08135 0.08135 0.000001000.00000 55 D9 0.05768 0.05768 0.000001000.00000 56 D10 -0.00865 -0.00865 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03885 0.03885 0.000001000.00000 59 D13 0.09056 0.09056 0.000001000.00000 60 D14 -0.09056 -0.09056 0.000001000.00000 61 D15 -0.05171 -0.05171 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03885 -0.03885 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05171 0.05171 0.000001000.00000 66 D20 -0.07808 -0.07808 0.000001000.00000 67 D21 -0.08135 -0.08135 0.000001000.00000 68 D22 0.01192 0.01192 0.000001000.00000 69 D23 0.00865 0.00865 0.000001000.00000 70 D24 -0.05441 -0.05441 0.000001000.00000 71 D25 -0.05768 -0.05768 0.000001000.00000 72 D26 0.00875 0.00875 0.000001000.00000 73 D27 -0.06614 -0.06614 0.000001000.00000 74 D28 0.01216 0.01216 0.000001000.00000 75 D29 -0.06272 -0.06272 0.000001000.00000 76 D30 0.08668 0.08668 0.000001000.00000 77 D31 0.08327 0.08327 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03716 0.03716 0.000001000.00000 80 D34 0.09130 0.09130 0.000001000.00000 81 D35 -0.09130 -0.09130 0.000001000.00000 82 D36 -0.05413 -0.05413 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03716 -0.03716 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05413 0.05413 0.000001000.00000 87 D41 -0.08668 -0.08668 0.000001000.00000 88 D42 -0.08327 -0.08327 0.000001000.00000 RFO step: Lambda0=2.762920665D-02 Lambda=-2.32059701D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.03592783 RMS(Int)= 0.00493288 Iteration 2 RMS(Cart)= 0.00739475 RMS(Int)= 0.00012000 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00011982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011982 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63482 -0.00356 0.00000 0.00836 0.00835 2.64316 R2 2.05900 -0.00844 0.00000 -0.00207 -0.00207 2.05693 R3 2.05446 -0.01296 0.00000 -0.00157 -0.00157 2.05289 R4 2.58736 0.01622 0.00000 -0.00898 -0.00889 2.57848 R5 2.05389 -0.00995 0.00000 -0.00101 -0.00101 2.05289 R6 7.40393 -0.02940 0.00000 0.11009 0.11014 7.51407 R7 2.05675 -0.00773 0.00000 -0.00293 -0.00293 2.05382 R8 2.05277 -0.01254 0.00000 -0.00225 -0.00225 2.05051 R9 2.58736 0.01622 0.00000 -0.00898 -0.00889 2.57848 R10 2.05277 -0.01254 0.00000 -0.00225 -0.00225 2.05051 R11 2.05675 -0.00773 0.00000 -0.00293 -0.00293 2.05382 R12 2.63482 -0.00356 0.00000 0.00836 0.00835 2.64316 R13 2.05389 -0.00995 0.00000 -0.00101 -0.00101 2.05289 R14 2.05446 -0.01296 0.00000 -0.00157 -0.00157 2.05289 R15 2.05900 -0.00844 0.00000 -0.00207 -0.00207 2.05693 R16 6.56281 -0.01697 0.00000 -0.24815 -0.24827 6.31454 A1 1.98471 0.01176 0.00000 0.00288 0.00308 1.98779 A2 2.24152 -0.01256 0.00000 -0.01014 -0.01032 2.23120 A3 1.97362 0.00400 0.00000 0.00116 0.00104 1.97466 A4 2.15512 0.02359 0.00000 0.00249 0.00256 2.15768 A5 2.06105 -0.01216 0.00000 -0.00253 -0.00258 2.05848 A6 2.06448 -0.01159 0.00000 -0.00045 -0.00049 2.06399 A7 0.89182 -0.00848 0.00000 -0.02443 -0.02411 0.86771 A8 1.99747 0.01055 0.00000 0.00788 0.00777 2.00524 A9 2.24654 -0.01248 0.00000 -0.00774 -0.00794 2.23860 A10 2.40519 -0.00068 0.00000 0.00330 0.00319 2.40839 A11 1.74074 -0.00381 0.00000 -0.00408 -0.00419 1.73655 A12 1.98626 0.00408 0.00000 0.00667 0.00671 1.99297 A13 0.89182 -0.00848 0.00000 -0.02443 -0.02411 0.86771 A14 1.74074 -0.00381 0.00000 -0.00408 -0.00419 1.73655 A15 2.40519 -0.00068 0.00000 0.00330 0.00319 2.40839 A16 2.24654 -0.01248 0.00000 -0.00774 -0.00794 2.23860 A17 1.99747 0.01055 0.00000 0.00788 0.00777 2.00524 A18 1.98626 0.00408 0.00000 0.00667 0.00671 1.99297 A19 2.15512 0.02359 0.00000 0.00249 0.00256 2.15768 A20 2.06448 -0.01159 0.00000 -0.00045 -0.00049 2.06399 A21 2.06105 -0.01216 0.00000 -0.00253 -0.00258 2.05848 A22 2.24152 -0.01256 0.00000 -0.01014 -0.01032 2.23120 A23 1.98471 0.01176 0.00000 0.00288 0.00308 1.98779 A24 1.97362 0.00400 0.00000 0.00116 0.00104 1.97466 A25 1.00011 -0.00971 0.00000 0.02106 0.02108 1.02120 A26 2.38138 0.00294 0.00000 -0.00657 -0.00683 2.37455 A27 1.73989 -0.00618 0.00000 -0.00376 -0.00353 1.73636 A28 1.00011 -0.00971 0.00000 0.02106 0.02108 1.02120 A29 1.73989 -0.00618 0.00000 -0.00376 -0.00353 1.73636 A30 2.38138 0.00294 0.00000 -0.00657 -0.00683 2.37455 D1 -2.74890 -0.01221 0.00000 0.00016 0.00022 -2.74868 D2 0.47053 -0.00903 0.00000 0.00763 0.00766 0.47819 D3 -0.06938 -0.00178 0.00000 -0.01500 -0.01487 -0.08424 D4 -3.13313 0.00141 0.00000 -0.00752 -0.00743 -3.14056 D5 -1.13837 0.00300 0.00000 0.03565 0.03562 -1.10275 D6 2.82769 0.00996 0.00000 0.03364 0.03352 2.86121 D7 0.05517 0.00113 0.00000 0.00883 0.00897 0.06414 D8 1.92524 -0.00021 0.00000 0.02808 0.02807 1.95331 D9 -0.39188 0.00675 0.00000 0.02607 0.02597 -0.36591 D10 3.11878 -0.00208 0.00000 0.00126 0.00143 3.12021 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.82711 -0.00936 0.00000 0.00556 0.00580 -0.82131 D13 1.66935 -0.00901 0.00000 0.01826 0.01829 1.68765 D14 -1.66935 0.00901 0.00000 -0.01826 -0.01829 -1.68765 D15 0.64513 -0.00035 0.00000 -0.01270 -0.01250 0.63264 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.82711 0.00936 0.00000 -0.00556 -0.00580 0.82131 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.64513 0.00035 0.00000 0.01270 0.01250 -0.63264 D20 1.13837 -0.00300 0.00000 -0.03565 -0.03562 1.10275 D21 -1.92524 0.00021 0.00000 -0.02808 -0.02807 -1.95331 D22 -0.05517 -0.00113 0.00000 -0.00883 -0.00897 -0.06414 D23 -3.11878 0.00208 0.00000 -0.00126 -0.00143 -3.12021 D24 -2.82769 -0.00996 0.00000 -0.03364 -0.03352 -2.86121 D25 0.39188 -0.00675 0.00000 -0.02607 -0.02597 0.36591 D26 0.06938 0.00178 0.00000 0.01500 0.01487 0.08424 D27 2.74890 0.01221 0.00000 -0.00016 -0.00022 2.74868 D28 3.13313 -0.00141 0.00000 0.00752 0.00743 3.14056 D29 -0.47053 0.00903 0.00000 -0.00763 -0.00766 -0.47819 D30 1.24455 -0.00998 0.00000 0.00886 0.00882 1.25338 D31 -1.81920 -0.00680 0.00000 0.01633 0.01626 -1.80294 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.87670 0.00812 0.00000 0.01643 0.01641 0.89311 D34 -1.55231 0.00665 0.00000 0.03053 0.03044 -1.52187 D35 1.55231 -0.00665 0.00000 -0.03053 -0.03044 1.52187 D36 -0.71258 0.00147 0.00000 -0.01411 -0.01403 -0.72662 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.87670 -0.00812 0.00000 -0.01643 -0.01641 -0.89311 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.71258 -0.00147 0.00000 0.01411 0.01403 0.72662 D41 -1.24455 0.00998 0.00000 -0.00886 -0.00882 -1.25338 D42 1.81920 0.00680 0.00000 -0.01633 -0.01626 1.80294 Item Value Threshold Converged? Maximum Force 0.029395 0.000450 NO RMS Force 0.009405 0.000300 NO Maximum Displacement 0.147105 0.001800 NO RMS Displacement 0.042207 0.001200 NO Predicted change in Energy=-1.757391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644023 0.184364 -0.233717 2 6 0 -1.134615 -0.455984 0.900666 3 6 0 -0.497119 0.197334 1.914842 4 6 0 0.497119 -0.197334 -1.914842 5 6 0 1.134615 0.455984 -0.900666 6 6 0 1.644023 -0.184364 0.233717 7 1 0 -2.431183 -0.372867 -0.738357 8 1 0 -1.182622 -1.540635 0.937591 9 1 0 1.182622 1.540635 -0.937591 10 1 0 1.677278 -1.250709 0.438518 11 1 0 2.431183 0.372867 0.738357 12 1 0 -1.677278 1.250709 -0.438518 13 1 0 -0.402103 -0.370734 2.836517 14 1 0 -0.338664 1.264386 2.031901 15 1 0 0.338664 -1.264386 -2.031901 16 1 0 0.402103 0.370734 -2.836517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398702 0.000000 3 C 2.435541 1.364471 0.000000 4 C 2.748884 3.264435 3.976274 0.000000 5 C 2.870440 3.037414 3.264435 1.364471 0.000000 6 C 3.341512 2.870440 2.748884 2.435541 1.398702 7 H 1.088481 2.091505 3.332447 3.160677 3.664458 8 H 2.135527 1.086340 2.108429 3.572445 3.568650 9 H 3.213228 3.568650 3.572445 2.108429 1.086340 10 H 3.679997 2.958362 3.000727 2.835609 2.236224 11 H 4.193777 3.664458 3.160677 3.332447 2.091505 12 H 1.086343 2.236224 2.835609 3.000727 2.958362 13 H 3.358100 2.071560 1.086837 4.838810 4.124500 14 H 2.829034 2.207466 1.085085 4.290913 3.379942 15 H 3.043582 3.379942 4.290913 1.085085 2.207466 16 H 3.316012 4.124500 4.838810 1.086837 2.071560 6 7 8 9 10 6 C 0.000000 7 H 4.193777 0.000000 8 H 3.213228 2.394032 0.000000 9 H 2.135527 4.093993 4.313342 0.000000 10 H 1.086343 4.362923 2.917561 3.151184 0.000000 11 H 1.088481 5.136089 4.093993 2.394032 1.815014 12 H 3.679997 1.815014 3.151184 2.917561 4.275433 13 H 3.316012 4.110583 2.363006 4.517586 3.293719 14 H 3.043582 3.838432 3.126967 3.347911 3.595635 15 H 2.829034 3.184354 3.347911 3.126967 2.809812 16 H 3.358100 3.603156 4.517586 2.363006 3.870530 11 12 13 14 15 11 H 0.000000 12 H 4.362923 0.000000 13 H 3.603156 3.870530 0.000000 14 H 3.184354 2.809812 1.823472 0.000000 15 H 3.838432 3.595635 5.004882 4.834040 0.000000 16 H 4.110583 3.293719 5.777529 5.004882 1.823472 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644023 0.184364 -0.233717 2 6 0 -1.134615 -0.455984 0.900666 3 6 0 -0.497119 0.197334 1.914842 4 6 0 0.497119 -0.197334 -1.914842 5 6 0 1.134615 0.455984 -0.900666 6 6 0 1.644023 -0.184364 0.233717 7 1 0 -2.431183 -0.372867 -0.738357 8 1 0 -1.182622 -1.540635 0.937591 9 1 0 1.182622 1.540635 -0.937591 10 1 0 1.677278 -1.250709 0.438518 11 1 0 2.431183 0.372867 0.738357 12 1 0 -1.677278 1.250709 -0.438518 13 1 0 -0.402103 -0.370734 2.836517 14 1 0 -0.338664 1.264386 2.031901 15 1 0 0.338664 -1.264386 -2.031901 16 1 0 0.402103 0.370734 -2.836517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6628970 2.6933684 1.9485825 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 215.9989525788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.540515481 A.U. after 10 cycles Convg = 0.8459D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010794613 -0.025646894 -0.011011834 2 6 -0.013029485 0.030789600 -0.024442822 3 6 0.022994306 -0.014005411 0.009402953 4 6 -0.022994306 0.014005411 -0.009402953 5 6 0.013029485 -0.030789600 0.024442822 6 6 0.010794613 0.025646894 0.011011834 7 1 0.012567924 0.004359217 -0.007490843 8 1 -0.008349841 0.009923216 0.003717647 9 1 0.008349841 -0.009923216 -0.003717647 10 1 -0.006425359 0.009704017 -0.013349437 11 1 -0.012567924 -0.004359217 0.007490843 12 1 0.006425359 -0.009704017 0.013349437 13 1 0.014240360 0.005330838 -0.006298434 14 1 -0.008097060 -0.009431772 -0.010964549 15 1 0.008097060 0.009431772 0.010964549 16 1 -0.014240360 -0.005330838 0.006298434 ------------------------------------------------------------------- Cartesian Forces: Max 0.030789600 RMS 0.013991707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030902170 RMS 0.009186851 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 --- 0.00030 0.00505 0.01024 0.01905 0.01981 Eigenvalues --- 0.02144 0.02343 0.02356 0.02414 0.02659 Eigenvalues --- 0.02767 0.03046 0.03443 0.03644 0.06760 Eigenvalues --- 0.06994 0.09770 0.10279 0.10707 0.10934 Eigenvalues --- 0.11472 0.12212 0.13461 0.13768 0.15933 Eigenvalues --- 0.15949 0.17017 0.21732 0.34382 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34487 0.34598 0.34647 0.43266 0.46473 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D30 D41 D1 1 0.84100 0.32561 0.14293 -0.14293 0.11726 D27 D7 D22 D34 D35 1 -0.11726 -0.09551 0.09551 0.09271 -0.09271 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03695 0.01443 -0.03854 0.00030 2 R2 0.00217 0.00726 0.00000 0.00505 3 R3 0.00184 -0.00348 0.00000 0.01024 4 R4 -0.03569 0.01059 0.00000 0.01905 5 R5 0.00040 -0.00620 0.00913 0.01981 6 R6 0.65091 0.84100 -0.00113 0.02144 7 R7 -0.00135 0.00722 0.00983 0.02343 8 R8 -0.00075 -0.00345 0.00000 0.02356 9 R9 -0.03569 0.01059 0.00000 0.02414 10 R10 -0.00075 -0.00345 -0.00891 0.02659 11 R11 -0.00135 0.00722 0.01399 0.02767 12 R12 0.03695 0.01443 0.00000 0.03046 13 R13 0.00040 -0.00620 -0.00789 0.03443 14 R14 0.00184 -0.00348 0.00000 0.03644 15 R15 0.00217 0.00726 0.00000 0.06760 16 R16 -0.63586 0.32561 0.01835 0.06994 17 A1 -0.01011 0.01392 -0.00362 0.09770 18 A2 -0.00842 0.00377 0.00000 0.10279 19 A3 -0.01082 -0.02674 0.00000 0.10707 20 A4 -0.00977 0.02173 -0.00554 0.10934 21 A5 0.00348 -0.00804 0.00000 0.11472 22 A6 0.00664 -0.00869 -0.00988 0.12212 23 A7 -0.07428 -0.02069 -0.02959 0.13461 24 A8 0.00786 0.00990 0.00000 0.13768 25 A9 -0.00079 0.01235 0.00000 0.15933 26 A10 0.01466 -0.00734 -0.00094 0.15949 27 A11 0.00043 0.01431 0.00000 0.17017 28 A12 0.01004 -0.01349 0.04605 0.21732 29 A13 -0.07428 -0.02069 -0.01891 0.34382 30 A14 0.00043 0.01431 -0.00087 0.34436 31 A15 0.01466 -0.00734 0.00000 0.34436 32 A16 -0.00079 0.01235 0.00000 0.34436 33 A17 0.00786 0.00990 0.00033 0.34441 34 A18 0.01004 -0.01349 0.00000 0.34441 35 A19 -0.00977 0.02173 0.00000 0.34441 36 A20 0.00664 -0.00869 -0.01542 0.34487 37 A21 0.00348 -0.00804 0.00000 0.34598 38 A22 -0.00842 0.00377 -0.02017 0.34647 39 A23 -0.01011 0.01392 0.01134 0.43266 40 A24 -0.01082 -0.02674 0.02857 0.46473 41 A25 0.09190 0.05957 0.00000 0.49072 42 A26 -0.02542 -0.01971 0.00000 0.49072 43 A27 0.00211 0.00125 0.000001000.00000 44 A28 0.09190 0.05957 0.000001000.00000 45 A29 0.00211 0.00125 0.000001000.00000 46 A30 -0.02542 -0.01971 0.000001000.00000 47 D1 0.06949 0.11726 0.000001000.00000 48 D2 0.06431 0.04769 0.000001000.00000 49 D3 -0.00703 0.08789 0.000001000.00000 50 D4 -0.01221 0.01832 0.000001000.00000 51 D5 0.07633 -0.08035 0.000001000.00000 52 D6 0.05126 -0.06667 0.000001000.00000 53 D7 -0.01251 -0.09551 0.000001000.00000 54 D8 0.08138 -0.01055 0.000001000.00000 55 D9 0.05631 0.00313 0.000001000.00000 56 D10 -0.00747 -0.02570 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04005 0.01485 0.000001000.00000 59 D13 0.09078 0.00027 0.000001000.00000 60 D14 -0.09078 -0.00027 0.000001000.00000 61 D15 -0.05073 0.01459 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04005 -0.01485 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05073 -0.01459 0.000001000.00000 66 D20 -0.07633 0.08035 0.000001000.00000 67 D21 -0.08138 0.01055 0.000001000.00000 68 D22 0.01251 0.09551 0.000001000.00000 69 D23 0.00747 0.02570 0.000001000.00000 70 D24 -0.05126 0.06667 0.000001000.00000 71 D25 -0.05631 -0.00313 0.000001000.00000 72 D26 0.00703 -0.08789 0.000001000.00000 73 D27 -0.06949 -0.11726 0.000001000.00000 74 D28 0.01221 -0.01832 0.000001000.00000 75 D29 -0.06431 -0.04769 0.000001000.00000 76 D30 0.08974 0.14293 0.000001000.00000 77 D31 0.08456 0.07336 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03712 0.01286 0.000001000.00000 80 D34 0.09136 0.09271 0.000001000.00000 81 D35 -0.09136 -0.09271 0.000001000.00000 82 D36 -0.05424 -0.07984 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03712 -0.01286 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05424 0.07984 0.000001000.00000 87 D41 -0.08974 -0.14293 0.000001000.00000 88 D42 -0.08456 -0.07336 0.000001000.00000 RFO step: Lambda0=3.869015206D-02 Lambda=-3.16460956D-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)= 0.03463386 RMS(Int)= 0.00224648 Iteration 2 RMS(Cart)= 0.00351478 RMS(Int)= 0.00013132 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00013131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013131 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64316 -0.00780 0.00000 -0.00077 -0.00081 2.64236 R2 2.05693 -0.00785 0.00000 -0.00395 -0.00395 2.05298 R3 2.05289 -0.01224 0.00000 -0.00922 -0.00922 2.04367 R4 2.57848 0.01980 0.00000 0.01347 0.01341 2.59189 R5 2.05289 -0.00941 0.00000 -0.00780 -0.00780 2.04509 R6 7.51407 -0.03090 0.00000 0.22222 0.22230 7.73637 R7 2.05382 -0.00688 0.00000 -0.00328 -0.00328 2.05054 R8 2.05051 -0.01164 0.00000 -0.00881 -0.00881 2.04171 R9 2.57848 0.01980 0.00000 0.01347 0.01341 2.59189 R10 2.05051 -0.01164 0.00000 -0.00881 -0.00881 2.04171 R11 2.05382 -0.00688 0.00000 -0.00328 -0.00328 2.05054 R12 2.64316 -0.00780 0.00000 -0.00077 -0.00081 2.64236 R13 2.05289 -0.00941 0.00000 -0.00780 -0.00780 2.04509 R14 2.05289 -0.01224 0.00000 -0.00922 -0.00922 2.04367 R15 2.05693 -0.00785 0.00000 -0.00395 -0.00395 2.05298 R16 6.31454 -0.01121 0.00000 0.10580 0.10579 6.42033 A1 1.98779 0.01137 0.00000 0.02800 0.02837 2.01617 A2 2.23120 -0.01184 0.00000 -0.02134 -0.02141 2.20979 A3 1.97466 0.00363 0.00000 -0.00230 -0.00257 1.97209 A4 2.15768 0.02140 0.00000 0.02948 0.02937 2.18705 A5 2.05848 -0.01106 0.00000 -0.01475 -0.01477 2.04371 A6 2.06399 -0.01052 0.00000 -0.01341 -0.01344 2.05055 A7 0.86771 -0.00756 0.00000 -0.00942 -0.00936 0.85835 A8 2.00524 0.00964 0.00000 0.02167 0.02170 2.02694 A9 2.23860 -0.01168 0.00000 -0.01710 -0.01713 2.22146 A10 2.40839 -0.00111 0.00000 -0.00948 -0.00947 2.39892 A11 1.73655 -0.00330 0.00000 -0.00529 -0.00541 1.73114 A12 1.99297 0.00382 0.00000 0.00229 0.00210 1.99507 A13 0.86771 -0.00756 0.00000 -0.00942 -0.00936 0.85835 A14 1.73655 -0.00330 0.00000 -0.00529 -0.00541 1.73114 A15 2.40839 -0.00111 0.00000 -0.00948 -0.00947 2.39892 A16 2.23860 -0.01168 0.00000 -0.01710 -0.01713 2.22146 A17 2.00524 0.00964 0.00000 0.02167 0.02170 2.02694 A18 1.99297 0.00382 0.00000 0.00229 0.00210 1.99507 A19 2.15768 0.02140 0.00000 0.02948 0.02937 2.18705 A20 2.06399 -0.01052 0.00000 -0.01341 -0.01344 2.05055 A21 2.05848 -0.01106 0.00000 -0.01475 -0.01477 2.04371 A22 2.23120 -0.01184 0.00000 -0.02134 -0.02141 2.20979 A23 1.98779 0.01137 0.00000 0.02800 0.02837 2.01617 A24 1.97466 0.00363 0.00000 -0.00230 -0.00257 1.97209 A25 1.02120 -0.00949 0.00000 0.01003 0.01016 1.03136 A26 2.37455 0.00415 0.00000 -0.00931 -0.00978 2.36477 A27 1.73636 -0.00664 0.00000 -0.01119 -0.01125 1.72512 A28 1.02120 -0.00949 0.00000 0.01003 0.01016 1.03136 A29 1.73636 -0.00664 0.00000 -0.01119 -0.01125 1.72512 A30 2.37455 0.00415 0.00000 -0.00931 -0.00978 2.36477 D1 -2.74868 -0.01191 0.00000 0.00776 0.00783 -2.74085 D2 0.47819 -0.00881 0.00000 -0.00991 -0.00983 0.46836 D3 -0.08424 -0.00207 0.00000 0.02008 0.02013 -0.06411 D4 -3.14056 0.00103 0.00000 0.00240 0.00247 -3.13808 D5 -1.10275 0.00159 0.00000 -0.02214 -0.02223 -1.12499 D6 2.86121 0.00889 0.00000 0.00465 0.00474 2.86596 D7 0.06414 0.00115 0.00000 -0.02158 -0.02158 0.04256 D8 1.95331 -0.00154 0.00000 -0.00446 -0.00457 1.94875 D9 -0.36591 0.00575 0.00000 0.02233 0.02241 -0.34350 D10 3.12021 -0.00198 0.00000 -0.00390 -0.00392 3.11629 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.82131 -0.00910 0.00000 -0.01380 -0.01380 -0.83511 D13 1.68765 -0.00913 0.00000 -0.03662 -0.03654 1.65111 D14 -1.68765 0.00913 0.00000 0.03662 0.03654 -1.65111 D15 0.63264 0.00003 0.00000 0.02282 0.02274 0.65538 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.82131 0.00910 0.00000 0.01380 0.01380 0.83511 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.63264 -0.00003 0.00000 -0.02282 -0.02274 -0.65538 D20 1.10275 -0.00159 0.00000 0.02214 0.02223 1.12499 D21 -1.95331 0.00154 0.00000 0.00446 0.00457 -1.94875 D22 -0.06414 -0.00115 0.00000 0.02158 0.02158 -0.04256 D23 -3.12021 0.00198 0.00000 0.00390 0.00392 -3.11629 D24 -2.86121 -0.00889 0.00000 -0.00465 -0.00474 -2.86596 D25 0.36591 -0.00575 0.00000 -0.02233 -0.02241 0.34350 D26 0.08424 0.00207 0.00000 -0.02008 -0.02013 0.06411 D27 2.74868 0.01191 0.00000 -0.00776 -0.00783 2.74085 D28 3.14056 -0.00103 0.00000 -0.00240 -0.00247 3.13808 D29 -0.47819 0.00881 0.00000 0.00991 0.00983 -0.46836 D30 1.25338 -0.01138 0.00000 0.03007 0.02984 1.28321 D31 -1.80294 -0.00828 0.00000 0.01240 0.01218 -1.79076 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.89311 0.00730 0.00000 0.02122 0.02122 0.91433 D34 -1.52187 0.00569 0.00000 0.05866 0.05848 -1.46338 D35 1.52187 -0.00569 0.00000 -0.05866 -0.05848 1.46338 D36 -0.72662 0.00161 0.00000 -0.03744 -0.03727 -0.76388 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.89311 -0.00730 0.00000 -0.02122 -0.02122 -0.91433 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.72662 -0.00161 0.00000 0.03744 0.03727 0.76388 D41 -1.25338 0.01138 0.00000 -0.03007 -0.02984 -1.28321 D42 1.80294 0.00828 0.00000 -0.01240 -0.01218 1.79076 Item Value Threshold Converged? Maximum Force 0.030902 0.000450 NO RMS Force 0.009187 0.000300 NO Maximum Displacement 0.097421 0.001800 NO RMS Displacement 0.037712 0.001200 NO Predicted change in Energy= 2.690882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675743 0.180645 -0.212116 2 6 0 -1.159122 -0.441766 0.928446 3 6 0 -0.532475 0.199464 1.966395 4 6 0 0.532475 -0.199464 -1.966395 5 6 0 1.159122 0.441766 -0.928446 6 6 0 1.675743 -0.180645 0.212116 7 1 0 -2.454449 -0.369198 -0.733208 8 1 0 -1.206336 -1.522351 0.964454 9 1 0 1.206336 1.522351 -0.964454 10 1 0 1.704667 -1.243513 0.409706 11 1 0 2.454449 0.369198 0.733208 12 1 0 -1.704667 1.243513 -0.409706 13 1 0 -0.426366 -0.368546 2.884843 14 1 0 -0.376598 1.262496 2.080344 15 1 0 0.376598 -1.262496 -2.080344 16 1 0 0.426366 0.368546 -2.884843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398275 0.000000 3 C 2.460351 1.371569 0.000000 4 C 2.845734 3.361595 4.093910 0.000000 5 C 2.935605 3.098860 3.361595 1.371569 0.000000 6 C 3.397493 2.935605 2.845734 2.460351 1.398275 7 H 1.086391 2.108134 3.362323 3.235935 3.708595 8 H 2.122464 1.082215 2.103003 3.655594 3.610571 9 H 3.266890 3.610571 3.655594 2.103003 1.082215 10 H 3.720492 3.018804 3.083872 2.847794 2.220008 11 H 4.241187 3.708595 3.235935 3.362323 2.108134 12 H 1.081465 2.220008 2.847794 3.083872 3.018804 13 H 3.384332 2.090402 1.085099 4.947977 4.208509 14 H 2.848430 2.200845 1.080425 4.397708 3.476328 15 H 3.128104 3.476328 4.397708 1.080425 2.200845 16 H 3.405530 4.208509 4.947977 1.085099 2.090402 6 7 8 9 10 6 C 0.000000 7 H 4.241187 0.000000 8 H 3.266890 2.401999 0.000000 9 H 2.122464 4.127078 4.337267 0.000000 10 H 1.081465 4.401013 2.976480 3.128363 0.000000 11 H 1.086391 5.176183 4.127078 2.401999 1.807668 12 H 3.720492 1.807668 3.128363 2.976480 4.298871 13 H 3.405530 4.147699 2.372238 4.588931 3.381297 14 H 3.128104 3.859528 3.112723 3.441511 3.660980 15 H 2.848430 3.259997 3.441511 3.112723 2.822141 16 H 3.384332 3.670544 4.588931 2.372238 3.884178 11 12 13 14 15 11 H 0.000000 12 H 4.401013 0.000000 13 H 3.670544 3.884178 0.000000 14 H 3.259997 2.822141 1.819338 0.000000 15 H 3.859528 3.660980 5.108520 4.924857 0.000000 16 H 4.147699 3.381297 5.878752 5.108520 1.819338 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675743 0.180645 -0.212116 2 6 0 -1.159122 -0.441766 0.928446 3 6 0 -0.532475 0.199464 1.966395 4 6 0 0.532475 -0.199464 -1.966395 5 6 0 1.159122 0.441766 -0.928446 6 6 0 1.675743 -0.180645 0.212116 7 1 0 -2.454449 -0.369198 -0.733208 8 1 0 -1.206336 -1.522351 0.964454 9 1 0 1.206336 1.522351 -0.964454 10 1 0 1.704667 -1.243513 0.409706 11 1 0 2.454449 0.369198 0.733208 12 1 0 -1.704667 1.243513 -0.409706 13 1 0 -0.426366 -0.368546 2.884843 14 1 0 -0.376598 1.262496 2.080344 15 1 0 0.376598 -1.262496 -2.080344 16 1 0 0.426366 0.368546 -2.884843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304409 2.5510447 1.8615477 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 213.6739066023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.537675476 A.U. after 10 cycles Convg = 0.7655D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007107569 -0.020145504 -0.006360775 2 6 -0.010187559 0.026505353 -0.019321757 3 6 0.018389671 -0.013765636 -0.001062422 4 6 -0.018389671 0.013765636 0.001062422 5 6 0.010187559 -0.026505353 0.019321757 6 6 0.007107569 0.020145504 0.006360775 7 1 0.012594639 0.001938795 -0.005468378 8 1 -0.008037731 0.006268453 0.004028979 9 1 0.008037731 -0.006268453 -0.004028979 10 1 -0.006074321 0.006012461 -0.011026083 11 1 -0.012594639 -0.001938795 0.005468378 12 1 0.006074321 -0.006012461 0.011026083 13 1 0.012258420 0.003682376 -0.007021759 14 1 -0.006777333 -0.005911044 -0.009609724 15 1 0.006777333 0.005911044 0.009609724 16 1 -0.012258420 -0.003682376 0.007021759 ------------------------------------------------------------------- Cartesian Forces: Max 0.026505353 RMS 0.011362701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032548583 RMS 0.007464098 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 --- -0.00327 0.00496 0.01049 0.01955 0.01992 Eigenvalues --- 0.02046 0.02347 0.02354 0.02542 0.02636 Eigenvalues --- 0.02928 0.03068 0.03611 0.03707 0.06608 Eigenvalues --- 0.06665 0.09425 0.10056 0.10487 0.10853 Eigenvalues --- 0.11478 0.12194 0.13425 0.13783 0.15961 Eigenvalues --- 0.15976 0.17101 0.22254 0.34328 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34525 0.34598 0.34797 0.43700 0.46666 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D30 D41 D3 1 0.81646 0.19863 0.17990 -0.17990 0.15392 D26 D22 D7 D35 D34 1 -0.15392 0.13722 -0.13722 -0.11644 0.11644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03713 -0.00813 -0.03605 -0.00327 2 R2 0.00238 -0.00591 0.00000 0.00496 3 R3 0.00229 0.00653 0.00000 0.01049 4 R4 -0.03665 -0.01092 0.00000 0.01955 5 R5 0.00077 0.00533 -0.00376 0.01992 6 R6 0.64504 0.81646 0.01142 0.02046 7 R7 -0.00118 -0.00613 0.00926 0.02347 8 R8 -0.00033 0.00494 0.00000 0.02354 9 R9 -0.03665 -0.01092 0.00000 0.02542 10 R10 -0.00033 0.00494 -0.01435 0.02636 11 R11 -0.00118 -0.00613 0.00612 0.02928 12 R12 0.03713 -0.00813 0.00000 0.03068 13 R13 0.00077 0.00533 -0.00492 0.03611 14 R14 0.00229 0.00653 0.00000 0.03707 15 R15 0.00238 -0.00591 0.00000 0.06608 16 R16 -0.64190 0.19863 -0.02242 0.06665 17 A1 -0.00990 0.02184 -0.00722 0.09425 18 A2 -0.00807 -0.00537 0.00000 0.10056 19 A3 -0.01137 0.00014 0.00000 0.10487 20 A4 -0.01245 -0.00880 -0.00886 0.10853 21 A5 0.00423 0.01273 0.00000 0.11478 22 A6 0.00846 0.00226 -0.00770 0.12194 23 A7 -0.07500 -0.03895 -0.02246 0.13425 24 A8 0.00560 0.00461 0.00000 0.13783 25 A9 -0.00035 -0.00185 0.00000 0.15961 26 A10 0.01577 -0.03399 -0.00038 0.15976 27 A11 0.00089 0.00233 0.00000 0.17101 28 A12 0.01035 0.01801 0.03027 0.22254 29 A13 -0.07500 -0.03895 -0.01757 0.34328 30 A14 0.00089 0.00233 0.00054 0.34436 31 A15 0.01577 -0.03399 0.00000 0.34436 32 A16 -0.00035 -0.00185 0.00000 0.34436 33 A17 0.00560 0.00461 0.00009 0.34441 34 A18 0.01035 0.01801 0.00000 0.34441 35 A19 -0.01245 -0.00880 0.00000 0.34441 36 A20 0.00846 0.00226 0.00370 0.34525 37 A21 0.00423 0.01273 0.00000 0.34598 38 A22 -0.00807 -0.00537 -0.01442 0.34797 39 A23 -0.00990 0.02184 0.00368 0.43700 40 A24 -0.01137 0.00014 0.02114 0.46666 41 A25 0.09448 0.05706 0.00000 0.49072 42 A26 -0.02726 -0.05844 0.00000 0.49072 43 A27 0.00255 -0.02003 0.000001000.00000 44 A28 0.09448 0.05706 0.000001000.00000 45 A29 0.00255 -0.02003 0.000001000.00000 46 A30 -0.02726 -0.05844 0.000001000.00000 47 D1 0.07088 0.11022 0.000001000.00000 48 D2 0.06614 -0.00163 0.000001000.00000 49 D3 -0.00773 0.15392 0.000001000.00000 50 D4 -0.01247 0.04208 0.000001000.00000 51 D5 0.07581 -0.09713 0.000001000.00000 52 D6 0.05096 -0.05290 0.000001000.00000 53 D7 -0.01186 -0.13722 0.000001000.00000 54 D8 0.08042 0.01547 0.000001000.00000 55 D9 0.05556 0.05970 0.000001000.00000 56 D10 -0.00726 -0.02461 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04087 0.01692 0.000001000.00000 59 D13 0.09237 0.00473 0.000001000.00000 60 D14 -0.09237 -0.00473 0.000001000.00000 61 D15 -0.05150 0.01218 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04087 -0.01692 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05150 -0.01218 0.000001000.00000 66 D20 -0.07581 0.09713 0.000001000.00000 67 D21 -0.08042 -0.01547 0.000001000.00000 68 D22 0.01186 0.13722 0.000001000.00000 69 D23 0.00726 0.02461 0.000001000.00000 70 D24 -0.05096 0.05290 0.000001000.00000 71 D25 -0.05556 -0.05970 0.000001000.00000 72 D26 0.00773 -0.15392 0.000001000.00000 73 D27 -0.07088 -0.11022 0.000001000.00000 74 D28 0.01247 -0.04208 0.000001000.00000 75 D29 -0.06614 0.00163 0.000001000.00000 76 D30 0.08718 0.17990 0.000001000.00000 77 D31 0.08244 0.06806 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03630 0.00880 0.000001000.00000 80 D34 0.08906 0.11644 0.000001000.00000 81 D35 -0.08906 -0.11644 0.000001000.00000 82 D36 -0.05276 -0.10764 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03630 -0.00880 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05276 0.10764 0.000001000.00000 87 D41 -0.08718 -0.17990 0.000001000.00000 88 D42 -0.08244 -0.06806 0.000001000.00000 RFO step: Lambda0=3.445206033D-02 Lambda=-2.59210832D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03096306 RMS(Int)= 0.00067401 Iteration 2 RMS(Cart)= 0.00046470 RMS(Int)= 0.00031403 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00031403 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.00846 0.00000 -0.00984 -0.01009 2.63227 R2 2.05298 -0.00739 0.00000 -0.00858 -0.00858 2.04440 R3 2.04367 -0.00809 0.00000 -0.00303 -0.00303 2.04064 R4 2.59189 0.01246 0.00000 0.00151 0.00141 2.59330 R5 2.04509 -0.00577 0.00000 -0.00131 -0.00131 2.04378 R6 7.73637 -0.03255 0.00000 0.19463 0.19473 7.93110 R7 2.05054 -0.00667 0.00000 -0.00814 -0.00814 2.04240 R8 2.04171 -0.00781 0.00000 -0.00340 -0.00340 2.03831 R9 2.59189 0.01246 0.00000 0.00151 0.00141 2.59330 R10 2.04171 -0.00781 0.00000 -0.00340 -0.00340 2.03831 R11 2.05054 -0.00667 0.00000 -0.00814 -0.00814 2.04240 R12 2.64236 -0.00846 0.00000 -0.00984 -0.01009 2.63227 R13 2.04509 -0.00577 0.00000 -0.00131 -0.00131 2.04378 R14 2.04367 -0.00809 0.00000 -0.00303 -0.00303 2.04064 R15 2.05298 -0.00739 0.00000 -0.00858 -0.00858 2.04440 R16 6.42033 -0.01204 0.00000 0.03443 0.03459 6.45492 A1 2.01617 0.00794 0.00000 0.02955 0.03031 2.04647 A2 2.20979 -0.00965 0.00000 -0.02152 -0.02172 2.18807 A3 1.97209 0.00453 0.00000 0.00890 0.00778 1.97987 A4 2.18705 0.01501 0.00000 0.01059 0.01031 2.19736 A5 2.04371 -0.00748 0.00000 -0.00260 -0.00277 2.04094 A6 2.05055 -0.00763 0.00000 -0.00585 -0.00601 2.04454 A7 0.85835 -0.00450 0.00000 -0.01621 -0.01621 0.84214 A8 2.02694 0.00641 0.00000 0.01776 0.01763 2.04457 A9 2.22146 -0.00957 0.00000 -0.02054 -0.02078 2.20069 A10 2.39892 -0.00200 0.00000 -0.02188 -0.02165 2.37726 A11 1.73114 -0.00354 0.00000 -0.01041 -0.01074 1.72040 A12 1.99507 0.00451 0.00000 0.01521 0.01474 2.00981 A13 0.85835 -0.00450 0.00000 -0.01621 -0.01621 0.84214 A14 1.73114 -0.00354 0.00000 -0.01041 -0.01074 1.72040 A15 2.39892 -0.00200 0.00000 -0.02188 -0.02165 2.37726 A16 2.22146 -0.00957 0.00000 -0.02054 -0.02078 2.20069 A17 2.02694 0.00641 0.00000 0.01776 0.01763 2.04457 A18 1.99507 0.00451 0.00000 0.01521 0.01474 2.00981 A19 2.18705 0.01501 0.00000 0.01059 0.01031 2.19736 A20 2.05055 -0.00763 0.00000 -0.00585 -0.00601 2.04454 A21 2.04371 -0.00748 0.00000 -0.00260 -0.00277 2.04094 A22 2.20979 -0.00965 0.00000 -0.02152 -0.02172 2.18807 A23 2.01617 0.00794 0.00000 0.02955 0.03031 2.04647 A24 1.97209 0.00453 0.00000 0.00890 0.00778 1.97987 A25 1.03136 -0.00675 0.00000 0.00915 0.00942 1.04077 A26 2.36477 0.00180 0.00000 -0.02759 -0.02824 2.33654 A27 1.72512 -0.00591 0.00000 -0.02047 -0.02084 1.70427 A28 1.03136 -0.00675 0.00000 0.00915 0.00942 1.04077 A29 1.72512 -0.00591 0.00000 -0.02047 -0.02084 1.70427 A30 2.36477 0.00180 0.00000 -0.02759 -0.02824 2.33654 D1 -2.74085 -0.01050 0.00000 0.00360 0.00345 -2.73740 D2 0.46836 -0.00832 0.00000 -0.03480 -0.03490 0.43346 D3 -0.06411 -0.00151 0.00000 0.05115 0.05134 -0.01277 D4 -3.13808 0.00067 0.00000 0.01275 0.01299 -3.12509 D5 -1.12499 0.00085 0.00000 -0.02786 -0.02778 -1.15276 D6 2.86596 0.00762 0.00000 0.01219 0.01251 2.87847 D7 0.04256 0.00125 0.00000 -0.03984 -0.03972 0.00284 D8 1.94875 -0.00133 0.00000 0.01080 0.01076 1.95950 D9 -0.34350 0.00544 0.00000 0.05084 0.05105 -0.29245 D10 3.11629 -0.00093 0.00000 -0.00118 -0.00119 3.11510 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.83511 -0.00761 0.00000 -0.00976 -0.00961 -0.84472 D13 1.65111 -0.00795 0.00000 -0.03329 -0.03302 1.61809 D14 -1.65111 0.00795 0.00000 0.03329 0.03302 -1.61809 D15 0.65538 0.00034 0.00000 0.02352 0.02341 0.67878 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.83511 0.00761 0.00000 0.00976 0.00961 0.84472 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.65538 -0.00034 0.00000 -0.02352 -0.02341 -0.67878 D20 1.12499 -0.00085 0.00000 0.02786 0.02778 1.15276 D21 -1.94875 0.00133 0.00000 -0.01080 -0.01076 -1.95950 D22 -0.04256 -0.00125 0.00000 0.03984 0.03972 -0.00284 D23 -3.11629 0.00093 0.00000 0.00118 0.00119 -3.11510 D24 -2.86596 -0.00762 0.00000 -0.01219 -0.01251 -2.87847 D25 0.34350 -0.00544 0.00000 -0.05084 -0.05105 0.29245 D26 0.06411 0.00151 0.00000 -0.05115 -0.05134 0.01277 D27 2.74085 0.01050 0.00000 -0.00360 -0.00345 2.73740 D28 3.13808 -0.00067 0.00000 -0.01275 -0.01299 3.12509 D29 -0.46836 0.00832 0.00000 0.03480 0.03490 -0.43346 D30 1.28321 -0.00872 0.00000 0.04609 0.04607 1.32928 D31 -1.79076 -0.00654 0.00000 0.00769 0.00771 -1.78304 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.91433 0.00598 0.00000 0.01513 0.01522 0.92954 D34 -1.46338 0.00462 0.00000 0.06695 0.06639 -1.39699 D35 1.46338 -0.00462 0.00000 -0.06695 -0.06639 1.39699 D36 -0.76388 0.00136 0.00000 -0.05183 -0.05117 -0.81506 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.91433 -0.00598 0.00000 -0.01513 -0.01522 -0.92954 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.76388 -0.00136 0.00000 0.05183 0.05117 0.81506 D41 -1.28321 0.00872 0.00000 -0.04609 -0.04607 -1.32928 D42 1.79076 0.00654 0.00000 -0.00769 -0.00771 1.78304 Item Value Threshold Converged? Maximum Force 0.032549 0.000450 NO RMS Force 0.007464 0.000300 NO Maximum Displacement 0.088583 0.001800 NO RMS Displacement 0.031001 0.001200 NO Predicted change in Energy= 2.876046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688353 0.180979 -0.183374 2 6 0 -1.165193 -0.433853 0.951774 3 6 0 -0.568110 0.204461 2.009742 4 6 0 0.568110 -0.204461 -2.009742 5 6 0 1.165193 0.433853 -0.951774 6 6 0 1.688353 -0.180979 0.183374 7 1 0 -2.444848 -0.360256 -0.735806 8 1 0 -1.211761 -1.513711 0.989557 9 1 0 1.211761 1.513711 -0.989557 10 1 0 1.699537 -1.244698 0.369059 11 1 0 2.444848 0.360256 0.735806 12 1 0 -1.699537 1.244698 -0.369059 13 1 0 -0.437608 -0.364785 2.919157 14 1 0 -0.423474 1.268612 2.110229 15 1 0 0.423474 -1.268612 -2.110229 16 1 0 0.437608 0.364785 -2.919157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392937 0.000000 3 C 2.462774 1.372316 0.000000 4 C 2.928448 3.439118 4.196959 0.000000 5 C 2.965992 3.131630 3.439118 1.372316 0.000000 6 C 3.415796 2.965992 2.928448 2.462774 1.392937 7 H 1.081850 2.119164 3.373290 3.274919 3.702654 8 H 2.115391 1.081523 2.099329 3.725302 3.634788 9 H 3.291925 3.634788 3.725302 2.099329 1.081523 10 H 3.716926 3.033761 3.151844 2.832123 2.201739 11 H 4.237969 3.702654 3.274919 3.373290 2.119164 12 H 1.079863 2.201739 2.832123 3.151844 3.033761 13 H 3.389383 2.098749 1.080790 5.033013 4.265079 14 H 2.836103 2.188733 1.078627 4.486351 3.549161 15 H 3.205292 3.549161 4.486351 1.078627 2.188733 16 H 3.469583 4.265079 5.033013 1.080790 2.098749 6 7 8 9 10 6 C 0.000000 7 H 4.237969 0.000000 8 H 3.291925 2.414092 0.000000 9 H 2.115391 4.116665 4.353808 0.000000 10 H 1.079863 4.379371 2.988820 3.113292 0.000000 11 H 1.081850 5.156927 4.116665 2.414092 1.807171 12 H 3.716926 1.807171 3.113292 2.988820 4.277338 13 H 3.469583 4.169866 2.375437 4.639743 3.441603 14 H 3.205292 3.852152 3.101391 3.513224 3.722308 15 H 2.836103 3.307782 3.513224 3.101391 2.788509 16 H 3.389383 3.687988 4.639743 2.375437 3.872372 11 12 13 14 15 11 H 0.000000 12 H 4.379371 0.000000 13 H 3.687988 3.872372 0.000000 14 H 3.307782 2.788509 1.822787 0.000000 15 H 3.852152 3.722308 5.181996 4.996708 0.000000 16 H 4.169866 3.441603 5.948460 5.181996 1.822787 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688353 0.180979 -0.183374 2 6 0 -1.165193 -0.433853 0.951774 3 6 0 -0.568110 0.204461 2.009742 4 6 0 0.568110 -0.204461 -2.009742 5 6 0 1.165193 0.433853 -0.951774 6 6 0 1.688353 -0.180979 0.183374 7 1 0 -2.444848 -0.360256 -0.735806 8 1 0 -1.211761 -1.513711 0.989557 9 1 0 1.211761 1.513711 -0.989557 10 1 0 1.699537 -1.244698 0.369059 11 1 0 2.444848 0.360256 0.735806 12 1 0 -1.699537 1.244698 -0.369059 13 1 0 -0.437608 -0.364785 2.919157 14 1 0 -0.423474 1.268612 2.110229 15 1 0 0.423474 -1.268612 -2.110229 16 1 0 0.437608 0.364785 -2.919157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6768773 2.4434675 1.8091159 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 212.5344651294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.534766667 A.U. after 10 cycles Convg = 0.8866D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003730580 -0.013629322 -0.007346446 2 6 -0.012153090 0.019267075 -0.014191110 3 6 0.019087536 -0.011092829 -0.008049702 4 6 -0.019087536 0.011092829 0.008049702 5 6 0.012153090 -0.019267075 0.014191110 6 6 0.003730580 0.013629322 0.007346446 7 1 0.010539175 -0.000022426 -0.004163823 8 1 -0.007044176 0.005220048 0.003478271 9 1 0.007044176 -0.005220048 -0.003478271 10 1 -0.004499679 0.004905380 -0.009253240 11 1 -0.010539175 0.000022426 0.004163823 12 1 0.004499679 -0.004905380 0.009253240 13 1 0.010403245 0.002776071 -0.005151577 14 1 -0.005856896 -0.004787204 -0.007311582 15 1 0.005856896 0.004787204 0.007311582 16 1 -0.010403245 -0.002776071 0.005151577 ------------------------------------------------------------------- Cartesian Forces: Max 0.019267075 RMS 0.009413197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031712517 RMS 0.006401509 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 --- -0.00206 0.00487 0.01080 0.02010 0.02018 Eigenvalues --- 0.02156 0.02317 0.02352 0.02737 0.02744 Eigenvalues --- 0.02931 0.03092 0.03665 0.03809 0.06426 Eigenvalues --- 0.06763 0.09144 0.09828 0.10278 0.10898 Eigenvalues --- 0.11576 0.12208 0.13475 0.13877 0.15993 Eigenvalues --- 0.16002 0.17105 0.22143 0.34340 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34522 0.34598 0.34765 0.43840 0.46667 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D41 D30 D3 1 0.77862 0.35038 -0.16392 0.16392 0.16170 D26 D7 D22 D20 D5 1 -0.16170 -0.13253 0.13253 0.10744 -0.10744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03710 -0.00597 -0.03429 -0.00206 2 R2 0.00288 -0.00261 0.00000 0.00487 3 R3 0.00256 0.00234 0.00000 0.01080 4 R4 -0.03668 -0.00003 0.01151 0.02010 5 R5 0.00093 0.00052 0.00000 0.02018 6 R6 0.63856 0.77862 -0.00255 0.02156 7 R7 -0.00073 -0.00143 0.00963 0.02317 8 R8 -0.00005 0.00146 0.00000 0.02352 9 R9 -0.03668 -0.00003 0.00000 0.02737 10 R10 -0.00005 0.00146 -0.01312 0.02744 11 R11 -0.00073 -0.00143 0.00355 0.02931 12 R12 0.03710 -0.00597 0.00000 0.03092 13 R13 0.00093 0.00052 -0.00491 0.03665 14 R14 0.00256 0.00234 0.00000 0.03809 15 R15 0.00288 -0.00261 0.00000 0.06426 16 R16 -0.64531 0.35038 -0.01757 0.06763 17 A1 -0.00853 0.01686 -0.00720 0.09144 18 A2 -0.00626 -0.00123 0.00000 0.09828 19 A3 -0.01269 0.01105 0.00000 0.10278 20 A4 -0.01432 0.00491 -0.00827 0.10898 21 A5 0.00378 0.00394 0.00000 0.11576 22 A6 0.01061 -0.00662 -0.00759 0.12208 23 A7 -0.07518 -0.02741 -0.01765 0.13475 24 A8 0.00279 -0.00193 0.00000 0.13877 25 A9 -0.00049 -0.00215 0.00000 0.15993 26 A10 0.01903 -0.04224 -0.00044 0.16002 27 A11 0.00052 0.00265 0.00000 0.17105 28 A12 0.01021 0.02037 0.02395 0.22143 29 A13 -0.07518 -0.02741 -0.01294 0.34340 30 A14 0.00052 0.00265 0.00038 0.34436 31 A15 0.01903 -0.04224 0.00000 0.34436 32 A16 -0.00049 -0.00215 0.00000 0.34436 33 A17 0.00279 -0.00193 0.00007 0.34441 34 A18 0.01021 0.02037 0.00000 0.34441 35 A19 -0.01432 0.00491 0.00000 0.34441 36 A20 0.01061 -0.00662 0.00330 0.34522 37 A21 0.00378 0.00394 0.00000 0.34598 38 A22 -0.00626 -0.00123 -0.01150 0.34765 39 A23 -0.00853 0.01686 0.00448 0.43840 40 A24 -0.01269 0.01105 0.01697 0.46667 41 A25 0.09749 0.04569 0.00000 0.49072 42 A26 -0.03046 -0.07294 0.00000 0.49072 43 A27 0.00446 -0.02645 0.000001000.00000 44 A28 0.09749 0.04569 0.000001000.00000 45 A29 0.00446 -0.02645 0.000001000.00000 46 A30 -0.03046 -0.07294 0.000001000.00000 47 D1 0.07333 0.08157 0.000001000.00000 48 D2 0.07018 -0.01216 0.000001000.00000 49 D3 -0.00922 0.16170 0.000001000.00000 50 D4 -0.01237 0.06797 0.000001000.00000 51 D5 0.07876 -0.10744 0.000001000.00000 52 D6 0.05051 -0.05392 0.000001000.00000 53 D7 -0.00914 -0.13253 0.000001000.00000 54 D8 0.08182 -0.01338 0.000001000.00000 55 D9 0.05356 0.04014 0.000001000.00000 56 D10 -0.00609 -0.03847 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04316 0.01024 0.000001000.00000 59 D13 0.09480 -0.00671 0.000001000.00000 60 D14 -0.09480 0.00671 0.000001000.00000 61 D15 -0.05164 0.01694 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04316 -0.01024 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05164 -0.01694 0.000001000.00000 66 D20 -0.07876 0.10744 0.000001000.00000 67 D21 -0.08182 0.01338 0.000001000.00000 68 D22 0.00914 0.13253 0.000001000.00000 69 D23 0.00609 0.03847 0.000001000.00000 70 D24 -0.05051 0.05392 0.000001000.00000 71 D25 -0.05356 -0.04014 0.000001000.00000 72 D26 0.00922 -0.16170 0.000001000.00000 73 D27 -0.07333 -0.08157 0.000001000.00000 74 D28 0.01237 -0.06797 0.000001000.00000 75 D29 -0.07018 0.01216 0.000001000.00000 76 D30 0.08638 0.16392 0.000001000.00000 77 D31 0.08323 0.07019 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03657 -0.00289 0.000001000.00000 80 D34 0.08573 0.09544 0.000001000.00000 81 D35 -0.08573 -0.09544 0.000001000.00000 82 D36 -0.04916 -0.09833 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03657 0.00289 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04916 0.09833 0.000001000.00000 87 D41 -0.08638 -0.16392 0.000001000.00000 88 D42 -0.08323 -0.07019 0.000001000.00000 RFO step: Lambda0=3.327379008D-02 Lambda=-2.05499133D-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)= 0.02980680 RMS(Int)= 0.00065617 Iteration 2 RMS(Cart)= 0.00043000 RMS(Int)= 0.00033696 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00033696 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 -0.00613 0.00000 -0.00697 -0.00723 2.62504 R2 2.04440 -0.00523 0.00000 -0.00556 -0.00556 2.03884 R3 2.04064 -0.00647 0.00000 -0.00365 -0.00365 2.03699 R4 2.59330 0.01063 0.00000 0.00506 0.00482 2.59812 R5 2.04378 -0.00479 0.00000 -0.00264 -0.00264 2.04114 R6 7.93110 -0.03171 0.00000 0.17213 0.17239 8.10349 R7 2.04240 -0.00454 0.00000 -0.00462 -0.00462 2.03777 R8 2.03831 -0.00619 0.00000 -0.00371 -0.00371 2.03460 R9 2.59330 0.01063 0.00000 0.00506 0.00482 2.59812 R10 2.03831 -0.00619 0.00000 -0.00371 -0.00371 2.03460 R11 2.04240 -0.00454 0.00000 -0.00462 -0.00462 2.03777 R12 2.63227 -0.00613 0.00000 -0.00697 -0.00723 2.62504 R13 2.04378 -0.00479 0.00000 -0.00264 -0.00264 2.04114 R14 2.04064 -0.00647 0.00000 -0.00365 -0.00365 2.03699 R15 2.04440 -0.00523 0.00000 -0.00556 -0.00556 2.03884 R16 6.45492 -0.01014 0.00000 0.12113 0.12120 6.57612 A1 2.04647 0.00585 0.00000 0.02414 0.02462 2.07109 A2 2.18807 -0.00765 0.00000 -0.01526 -0.01563 2.17244 A3 1.97987 0.00407 0.00000 0.01185 0.01041 1.99028 A4 2.19736 0.01202 0.00000 0.01427 0.01399 2.21135 A5 2.04094 -0.00601 0.00000 -0.00507 -0.00509 2.03584 A6 2.04454 -0.00607 0.00000 -0.00852 -0.00855 2.03600 A7 0.84214 -0.00285 0.00000 -0.00711 -0.00706 0.83508 A8 2.04457 0.00469 0.00000 0.01344 0.01351 2.05808 A9 2.20069 -0.00749 0.00000 -0.01717 -0.01735 2.18334 A10 2.37726 -0.00188 0.00000 -0.02573 -0.02569 2.35157 A11 1.72040 -0.00295 0.00000 -0.00882 -0.00907 1.71133 A12 2.00981 0.00367 0.00000 0.01311 0.01254 2.02235 A13 0.84214 -0.00285 0.00000 -0.00711 -0.00706 0.83508 A14 1.72040 -0.00295 0.00000 -0.00882 -0.00907 1.71133 A15 2.37726 -0.00188 0.00000 -0.02573 -0.02569 2.35157 A16 2.20069 -0.00749 0.00000 -0.01717 -0.01735 2.18334 A17 2.04457 0.00469 0.00000 0.01344 0.01351 2.05808 A18 2.00981 0.00367 0.00000 0.01311 0.01254 2.02235 A19 2.19736 0.01202 0.00000 0.01427 0.01399 2.21135 A20 2.04454 -0.00607 0.00000 -0.00852 -0.00855 2.03600 A21 2.04094 -0.00601 0.00000 -0.00507 -0.00509 2.03584 A22 2.18807 -0.00765 0.00000 -0.01526 -0.01563 2.17244 A23 2.04647 0.00585 0.00000 0.02414 0.02462 2.07109 A24 1.97987 0.00407 0.00000 0.01185 0.01041 1.99028 A25 1.04077 -0.00575 0.00000 0.00409 0.00418 1.04495 A26 2.33654 0.00140 0.00000 -0.03401 -0.03425 2.30228 A27 1.70427 -0.00493 0.00000 -0.02160 -0.02210 1.68217 A28 1.04077 -0.00575 0.00000 0.00409 0.00418 1.04495 A29 1.70427 -0.00493 0.00000 -0.02160 -0.02210 1.68217 A30 2.33654 0.00140 0.00000 -0.03401 -0.03425 2.30228 D1 -2.73740 -0.00994 0.00000 -0.00968 -0.01004 -2.74744 D2 0.43346 -0.00736 0.00000 -0.03836 -0.03863 0.39483 D3 -0.01277 -0.00217 0.00000 0.05385 0.05402 0.04124 D4 -3.12509 0.00042 0.00000 0.02517 0.02542 -3.09967 D5 -1.15276 0.00105 0.00000 -0.03406 -0.03402 -1.18679 D6 2.87847 0.00682 0.00000 0.00987 0.01019 2.88866 D7 0.00284 0.00209 0.00000 -0.03605 -0.03604 -0.03321 D8 1.95950 -0.00154 0.00000 -0.00527 -0.00537 1.95413 D9 -0.29245 0.00424 0.00000 0.03866 0.03884 -0.25361 D10 3.11510 -0.00050 0.00000 -0.00726 -0.00739 3.10771 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.84472 -0.00617 0.00000 -0.01162 -0.01162 -0.85634 D13 1.61809 -0.00676 0.00000 -0.03973 -0.03946 1.57863 D14 -1.61809 0.00676 0.00000 0.03973 0.03946 -1.57863 D15 0.67878 0.00059 0.00000 0.02812 0.02784 0.70662 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.84472 0.00617 0.00000 0.01162 0.01162 0.85634 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.67878 -0.00059 0.00000 -0.02812 -0.02784 -0.70662 D20 1.15276 -0.00105 0.00000 0.03406 0.03402 1.18679 D21 -1.95950 0.00154 0.00000 0.00527 0.00537 -1.95413 D22 -0.00284 -0.00209 0.00000 0.03605 0.03604 0.03321 D23 -3.11510 0.00050 0.00000 0.00726 0.00739 -3.10771 D24 -2.87847 -0.00682 0.00000 -0.00987 -0.01019 -2.88866 D25 0.29245 -0.00424 0.00000 -0.03866 -0.03884 0.25361 D26 0.01277 0.00217 0.00000 -0.05385 -0.05402 -0.04124 D27 2.73740 0.00994 0.00000 0.00968 0.01004 2.74744 D28 3.12509 -0.00042 0.00000 -0.02517 -0.02542 3.09967 D29 -0.43346 0.00736 0.00000 0.03836 0.03863 -0.39483 D30 1.32928 -0.00840 0.00000 0.03785 0.03775 1.36703 D31 -1.78304 -0.00581 0.00000 0.00918 0.00915 -1.77389 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.92954 0.00444 0.00000 0.00564 0.00575 0.93529 D34 -1.39699 0.00287 0.00000 0.05310 0.05246 -1.34453 D35 1.39699 -0.00287 0.00000 -0.05310 -0.05246 1.34453 D36 -0.81506 0.00157 0.00000 -0.04746 -0.04672 -0.86177 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.92954 -0.00444 0.00000 -0.00564 -0.00575 -0.93529 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.81506 -0.00157 0.00000 0.04746 0.04672 0.86177 D41 -1.32928 0.00840 0.00000 -0.03785 -0.03775 -1.36703 D42 1.78304 0.00581 0.00000 -0.00918 -0.00915 1.77389 Item Value Threshold Converged? Maximum Force 0.031713 0.000450 NO RMS Force 0.006402 0.000300 NO Maximum Displacement 0.075087 0.001800 NO RMS Displacement 0.029755 0.001200 NO Predicted change in Energy= 3.882979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723334 0.183216 -0.155039 2 6 0 -1.185289 -0.423061 0.973042 3 6 0 -0.603539 0.208500 2.046801 4 6 0 0.603539 -0.208500 -2.046801 5 6 0 1.185289 0.423061 -0.973042 6 6 0 1.723334 -0.183216 0.155039 7 1 0 -2.456435 -0.357428 -0.733233 8 1 0 -1.227853 -1.501712 1.010117 9 1 0 1.227853 1.501712 -1.010117 10 1 0 1.714784 -1.245185 0.339653 11 1 0 2.456435 0.357428 0.733233 12 1 0 -1.714784 1.245185 -0.339653 13 1 0 -0.447510 -0.365393 2.946316 14 1 0 -0.463208 1.272091 2.137812 15 1 0 0.463208 -1.272091 -2.137812 16 1 0 0.447510 0.365393 -2.946316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389112 0.000000 3 C 2.470360 1.374868 0.000000 4 C 3.024325 3.516447 4.288182 0.000000 5 C 3.030964 3.181637 3.516447 1.374868 0.000000 6 C 3.479934 3.030964 3.024325 2.470360 1.389112 7 H 1.078908 2.128731 3.388523 3.333329 3.732135 8 H 2.107622 1.080127 2.095067 3.790930 3.668914 9 H 3.343516 3.668914 3.790930 2.095067 1.080127 10 H 3.755756 3.080178 3.225241 2.829265 2.187825 11 H 4.276663 3.732135 3.333329 3.388523 2.128731 12 H 1.077930 2.187825 2.829265 3.225241 3.080178 13 H 3.398103 2.107475 1.078344 5.104953 4.318456 14 H 2.833855 2.179824 1.076662 4.565204 3.621576 15 H 3.290938 3.621576 4.565204 1.076662 2.179824 16 H 3.540760 4.318456 5.104953 1.078344 2.107475 6 7 8 9 10 6 C 0.000000 7 H 4.276663 0.000000 8 H 3.343516 2.420345 0.000000 9 H 2.107622 4.136067 4.374060 0.000000 10 H 1.077930 4.397529 3.028934 3.099100 0.000000 11 H 1.078908 5.176663 4.136067 2.420345 1.809232 12 H 3.755756 1.809232 3.099100 3.028934 4.292474 13 H 3.540760 4.192246 2.376767 4.684687 3.499178 14 H 3.290938 3.856318 3.090366 3.580765 3.783346 15 H 2.833855 3.366566 3.580765 3.090366 2.775788 16 H 3.398103 3.721976 4.684687 2.376767 3.872665 11 12 13 14 15 11 H 0.000000 12 H 4.397529 0.000000 13 H 3.721976 3.872665 0.000000 14 H 3.366566 2.775788 1.826274 0.000000 15 H 3.856318 3.783346 5.244032 5.060838 0.000000 16 H 4.192246 3.499178 6.004850 5.244032 1.826274 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723334 0.183216 -0.155039 2 6 0 -1.185289 -0.423061 0.973042 3 6 0 -0.603539 0.208500 2.046801 4 6 0 0.603539 -0.208500 -2.046801 5 6 0 1.185289 0.423061 -0.973042 6 6 0 1.723334 -0.183216 0.155039 7 1 0 -2.456435 -0.357428 -0.733233 8 1 0 -1.227853 -1.501712 1.010117 9 1 0 1.227853 1.501712 -1.010117 10 1 0 1.714784 -1.245185 0.339653 11 1 0 2.456435 0.357428 0.733233 12 1 0 -1.714784 1.245185 -0.339653 13 1 0 -0.447510 -0.365393 2.946316 14 1 0 -0.463208 1.272091 2.137812 15 1 0 0.463208 -1.272091 -2.137812 16 1 0 0.447510 0.365393 -2.946316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6635149 2.3349521 1.7447463 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 210.8993949159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.530883465 A.U. after 10 cycles Convg = 0.6870D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158564 -0.008779396 -0.007557757 2 6 -0.012591915 0.013681370 -0.008982448 3 6 0.018884299 -0.009514091 -0.014319760 4 6 -0.018884299 0.009514091 0.014319760 5 6 0.012591915 -0.013681370 0.008982448 6 6 -0.001158564 0.008779396 0.007557757 7 1 0.009136972 -0.001128997 -0.002945219 8 1 -0.006560635 0.003649111 0.003221186 9 1 0.006560635 -0.003649111 -0.003221186 10 1 -0.002651507 0.003468504 -0.007967201 11 1 -0.009136972 0.001128997 0.002945219 12 1 0.002651507 -0.003468504 0.007967201 13 1 0.008704241 0.002318401 -0.004307465 14 1 -0.005323289 -0.003355029 -0.005179828 15 1 0.005323289 0.003355029 0.005179828 16 1 -0.008704241 -0.002318401 0.004307465 ------------------------------------------------------------------- Cartesian Forces: Max 0.018884299 RMS 0.008223372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030742024 RMS 0.005414327 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 --- -0.00221 0.00478 0.01109 0.02049 0.02108 Eigenvalues --- 0.02192 0.02292 0.02351 0.02815 0.02909 Eigenvalues --- 0.02969 0.03159 0.03709 0.03906 0.06280 Eigenvalues --- 0.06691 0.09003 0.09589 0.10144 0.10904 Eigenvalues --- 0.11666 0.12236 0.13550 0.13923 0.16000 Eigenvalues --- 0.16007 0.17129 0.22230 0.34335 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34522 0.34598 0.34776 0.44102 0.46735 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D41 D30 D26 1 0.78778 0.35364 -0.16291 0.16291 -0.15330 D3 D7 D22 D5 D20 1 0.15330 -0.11841 0.11841 -0.10460 0.10460 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8823 Tangent TS vect // Eig F Eigenval 1 R1 0.03721 0.00655 0.00903 0.02049 2 R2 0.00319 0.00390 0.00000 0.00478 3 R3 0.00278 -0.00407 0.00000 0.01109 4 R4 -0.03707 0.00623 -0.03310 -0.00221 5 R5 0.00109 -0.00366 0.00000 0.02108 6 R6 0.63078 -0.36186 0.00646 0.02192 7 R7 -0.00048 0.00428 0.00906 0.02292 8 R8 0.00017 -0.00281 0.00000 0.02351 9 R9 -0.03707 0.00623 -0.01215 0.02815 10 R10 0.00017 -0.00281 0.00000 0.02909 11 R11 -0.00048 0.00428 -0.00064 0.02969 12 R12 0.03721 0.00655 0.00000 0.03159 13 R13 0.00109 -0.00366 -0.00504 0.03709 14 R14 0.00278 -0.00407 0.00000 0.03906 15 R15 0.00319 0.00390 0.00000 0.06280 16 R16 -0.65170 0.75003 -0.01482 0.06691 17 A1 -0.00616 0.01059 -0.00667 0.09003 18 A2 -0.00398 0.02286 0.00000 0.09589 19 A3 -0.01403 -0.00380 0.00000 0.10144 20 A4 -0.01558 0.01909 -0.00705 0.10904 21 A5 0.00348 -0.00878 0.00000 0.11666 22 A6 0.01210 -0.01033 -0.00587 0.12236 23 A7 -0.07638 0.07541 -0.01255 0.13550 24 A8 0.00002 0.05027 0.00000 0.13923 25 A9 -0.00024 0.01109 0.00000 0.16000 26 A10 0.02219 -0.04959 -0.00032 0.16007 27 A11 0.00074 -0.01500 0.00000 0.17129 28 A12 0.01020 -0.05003 0.01636 0.22230 29 A13 -0.07638 0.07541 -0.00986 0.34335 30 A14 0.00074 -0.01500 0.00028 0.34436 31 A15 0.02219 -0.04959 0.00000 0.34436 32 A16 -0.00024 0.01109 0.00000 0.34436 33 A17 0.00002 0.05027 0.00010 0.34441 34 A18 0.01020 -0.05003 0.00000 0.34441 35 A19 -0.01558 0.01909 0.00000 0.34441 36 A20 0.01210 -0.01033 0.00235 0.34522 37 A21 0.00348 -0.00878 0.00000 0.34598 38 A22 -0.00398 0.02286 -0.00804 0.34776 39 A23 -0.00616 0.01059 0.00318 0.44102 40 A24 -0.01403 -0.00380 0.01242 0.46735 41 A25 0.09942 -0.07704 0.00000 0.49072 42 A26 -0.03174 -0.00536 0.00000 0.49072 43 A27 0.00532 0.00838 0.000001000.00000 44 A28 0.09942 -0.07704 0.000001000.00000 45 A29 0.00532 0.00838 0.000001000.00000 46 A30 -0.03174 -0.00536 0.000001000.00000 47 D1 0.07487 -0.07701 0.000001000.00000 48 D2 0.07332 -0.03518 0.000001000.00000 49 D3 -0.01146 0.02462 0.000001000.00000 50 D4 -0.01301 0.06645 0.000001000.00000 51 D5 0.08102 -0.08931 0.000001000.00000 52 D6 0.05030 0.01527 0.000001000.00000 53 D7 -0.00670 -0.04231 0.000001000.00000 54 D8 0.08257 -0.13114 0.000001000.00000 55 D9 0.05185 -0.02656 0.000001000.00000 56 D10 -0.00515 -0.08414 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04451 -0.01259 0.000001000.00000 59 D13 0.09645 -0.20488 0.000001000.00000 60 D14 -0.09645 0.20488 0.000001000.00000 61 D15 -0.05194 0.19229 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04451 0.01259 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05194 -0.19229 0.000001000.00000 66 D20 -0.08102 0.08931 0.000001000.00000 67 D21 -0.08257 0.13114 0.000001000.00000 68 D22 0.00670 0.04231 0.000001000.00000 69 D23 0.00515 0.08414 0.000001000.00000 70 D24 -0.05030 -0.01527 0.000001000.00000 71 D25 -0.05185 0.02656 0.000001000.00000 72 D26 0.01146 -0.02462 0.000001000.00000 73 D27 -0.07487 0.07701 0.000001000.00000 74 D28 0.01301 -0.06645 0.000001000.00000 75 D29 -0.07332 0.03518 0.000001000.00000 76 D30 0.08403 -0.04664 0.000001000.00000 77 D31 0.08248 -0.00482 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03688 -0.04416 0.000001000.00000 80 D34 0.08201 -0.04377 0.000001000.00000 81 D35 -0.08201 0.04377 0.000001000.00000 82 D36 -0.04513 -0.00040 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03688 0.04416 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04513 0.00040 0.000001000.00000 87 D41 -0.08403 0.04664 0.000001000.00000 88 D42 -0.08248 0.00482 0.000001000.00000 RFO step: Lambda0=2.390128969D-02 Lambda=-3.95182888D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.105 Iteration 1 RMS(Cart)= 0.03046635 RMS(Int)= 0.00534988 Iteration 2 RMS(Cart)= 0.00813198 RMS(Int)= 0.00017610 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00017594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017594 ClnCor: largest displacement from symmetrization is 5.42D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 -0.00456 0.00000 -0.00257 -0.00271 2.62233 R2 2.03884 -0.00406 0.00000 -0.00212 -0.00212 2.03672 R3 2.03699 -0.00476 0.00000 -0.00027 -0.00027 2.03672 R4 2.59812 0.00771 0.00000 -0.00021 -0.00026 2.59786 R5 2.04114 -0.00328 0.00000 0.00011 0.00011 2.04126 R6 8.10349 -0.03074 0.00000 0.01580 0.01582 8.11931 R7 2.03777 -0.00357 0.00000 -0.00218 -0.00218 2.03560 R8 2.03460 -0.00445 0.00000 -0.00054 -0.00054 2.03405 R9 2.59812 0.00771 0.00000 -0.00021 -0.00026 2.59786 R10 2.03460 -0.00445 0.00000 -0.00054 -0.00054 2.03405 R11 2.03777 -0.00357 0.00000 -0.00218 -0.00218 2.03560 R12 2.62504 -0.00456 0.00000 -0.00257 -0.00271 2.62233 R13 2.04114 -0.00328 0.00000 0.00011 0.00011 2.04126 R14 2.03699 -0.00476 0.00000 -0.00027 -0.00027 2.03672 R15 2.03884 -0.00406 0.00000 -0.00212 -0.00212 2.03672 R16 6.57612 -0.00996 0.00000 -0.25202 -0.25189 6.32423 A1 2.07109 0.00392 0.00000 0.00002 -0.00006 2.07103 A2 2.17244 -0.00592 0.00000 -0.01054 -0.01069 2.16175 A3 1.99028 0.00354 0.00000 0.00207 0.00193 1.99221 A4 2.21135 0.00844 0.00000 -0.00201 -0.00204 2.20931 A5 2.03584 -0.00428 0.00000 0.00038 0.00038 2.03623 A6 2.03600 -0.00417 0.00000 0.00164 0.00165 2.03764 A7 0.83508 -0.00141 0.00000 -0.01943 -0.01922 0.81586 A8 2.05808 0.00328 0.00000 -0.01098 -0.01052 2.04756 A9 2.18334 -0.00566 0.00000 -0.00732 -0.00748 2.17586 A10 2.35157 -0.00173 0.00000 0.01587 0.01533 2.36691 A11 1.71133 -0.00238 0.00000 0.00163 0.00128 1.71261 A12 2.02235 0.00289 0.00000 0.01452 0.01401 2.03636 A13 0.83508 -0.00141 0.00000 -0.01943 -0.01922 0.81586 A14 1.71133 -0.00238 0.00000 0.00163 0.00128 1.71261 A15 2.35157 -0.00173 0.00000 0.01587 0.01533 2.36691 A16 2.18334 -0.00566 0.00000 -0.00732 -0.00748 2.17586 A17 2.05808 0.00328 0.00000 -0.01098 -0.01052 2.04756 A18 2.02235 0.00289 0.00000 0.01452 0.01401 2.03636 A19 2.21135 0.00844 0.00000 -0.00201 -0.00204 2.20931 A20 2.03600 -0.00417 0.00000 0.00164 0.00165 2.03764 A21 2.03584 -0.00428 0.00000 0.00038 0.00038 2.03623 A22 2.17244 -0.00592 0.00000 -0.01054 -0.01069 2.16175 A23 2.07109 0.00392 0.00000 0.00002 -0.00006 2.07103 A24 1.99028 0.00354 0.00000 0.00207 0.00193 1.99221 A25 1.04495 -0.00444 0.00000 0.01573 0.01560 1.06055 A26 2.30228 0.00072 0.00000 0.00661 0.00659 2.30887 A27 1.68217 -0.00368 0.00000 -0.00337 -0.00317 1.67900 A28 1.04495 -0.00444 0.00000 0.01573 0.01560 1.06055 A29 1.68217 -0.00368 0.00000 -0.00337 -0.00317 1.67900 A30 2.30228 0.00072 0.00000 0.00661 0.00659 2.30887 D1 -2.74744 -0.00897 0.00000 0.00740 0.00736 -2.74008 D2 0.39483 -0.00635 0.00000 0.00374 0.00375 0.39858 D3 0.04124 -0.00284 0.00000 -0.02131 -0.02122 0.02002 D4 -3.09967 -0.00022 0.00000 -0.02498 -0.02484 -3.12451 D5 -1.18679 0.00134 0.00000 0.03591 0.03609 -1.15069 D6 2.88866 0.00605 0.00000 0.00623 0.00631 2.89497 D7 -0.03321 0.00281 0.00000 0.02561 0.02565 -0.00756 D8 1.95413 -0.00128 0.00000 0.03958 0.03971 1.99384 D9 -0.25361 0.00344 0.00000 0.00990 0.00993 -0.24368 D10 3.10771 0.00019 0.00000 0.02927 0.02926 3.13697 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.85634 -0.00495 0.00000 -0.00093 -0.00081 -0.85715 D13 1.57863 -0.00566 0.00000 0.05231 0.05265 1.63127 D14 -1.57863 0.00566 0.00000 -0.05231 -0.05265 -1.63127 D15 0.70662 0.00072 0.00000 -0.05324 -0.05346 0.65317 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.85634 0.00495 0.00000 0.00093 0.00081 0.85715 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.70662 -0.00072 0.00000 0.05324 0.05346 -0.65317 D20 1.18679 -0.00134 0.00000 -0.03591 -0.03609 1.15069 D21 -1.95413 0.00128 0.00000 -0.03958 -0.03971 -1.99384 D22 0.03321 -0.00281 0.00000 -0.02561 -0.02565 0.00756 D23 -3.10771 -0.00019 0.00000 -0.02927 -0.02926 -3.13697 D24 -2.88866 -0.00605 0.00000 -0.00623 -0.00631 -2.89497 D25 0.25361 -0.00344 0.00000 -0.00990 -0.00993 0.24368 D26 -0.04124 0.00284 0.00000 0.02131 0.02122 -0.02002 D27 2.74744 0.00897 0.00000 -0.00740 -0.00736 2.74008 D28 3.09967 0.00022 0.00000 0.02498 0.02484 3.12451 D29 -0.39483 0.00635 0.00000 -0.00374 -0.00375 -0.39858 D30 1.36703 -0.00735 0.00000 -0.00462 -0.00467 1.36236 D31 -1.77389 -0.00473 0.00000 -0.00829 -0.00828 -1.78217 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.93529 0.00343 0.00000 0.01496 0.01501 0.95030 D34 -1.34453 0.00170 0.00000 0.00984 0.00985 -1.33468 D35 1.34453 -0.00170 0.00000 -0.00984 -0.00985 1.33468 D36 -0.86177 0.00172 0.00000 0.00512 0.00516 -0.85661 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.93529 -0.00343 0.00000 -0.01496 -0.01501 -0.95030 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.86177 -0.00172 0.00000 -0.00512 -0.00516 0.85661 D41 -1.36703 0.00735 0.00000 0.00462 0.00467 -1.36236 D42 1.77389 0.00473 0.00000 0.00829 0.00828 1.78217 Item Value Threshold Converged? Maximum Force 0.030742 0.000450 NO RMS Force 0.005414 0.000300 NO Maximum Displacement 0.133964 0.001800 NO RMS Displacement 0.037850 0.001200 NO Predicted change in Energy=-1.227208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655969 0.175032 -0.164699 2 6 0 -1.148455 -0.427701 0.977575 3 6 0 -0.582845 0.208219 2.057190 4 6 0 0.582845 -0.208219 -2.057190 5 6 0 1.148455 0.427701 -0.977575 6 6 0 1.655969 -0.175032 0.164699 7 1 0 -2.387029 -0.358877 -0.749608 8 1 0 -1.206261 -1.505359 1.023569 9 1 0 1.206261 1.505359 -1.023569 10 1 0 1.643893 -1.238673 0.338322 11 1 0 2.387029 0.358877 0.749608 12 1 0 -1.643893 1.238673 -0.338322 13 1 0 -0.450218 -0.368828 2.957061 14 1 0 -0.457786 1.273804 2.143636 15 1 0 0.457786 -1.273804 -2.143636 16 1 0 0.450218 0.368828 -2.957061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387677 0.000000 3 C 2.467689 1.374729 0.000000 4 C 2.956465 3.500767 4.296554 0.000000 5 C 2.930768 3.135302 3.500767 1.374729 0.000000 6 C 3.346637 2.930768 2.956465 2.467689 1.387677 7 H 1.077788 2.126491 3.384493 3.248480 3.629094 8 H 2.106641 1.080187 2.096037 3.791379 3.644995 9 H 3.271053 3.644995 3.791379 2.096037 1.080187 10 H 3.625008 2.977168 3.163284 2.815340 2.180332 11 H 4.149167 3.629094 3.248480 3.384493 2.126491 12 H 1.077786 2.180332 2.815340 3.163284 2.977168 13 H 3.390428 2.099849 1.077191 5.122082 4.321061 14 H 2.823358 2.175279 1.076375 4.574521 3.610797 15 H 3.237788 3.610797 4.574521 1.076375 2.175279 16 H 3.502979 4.321061 5.122082 1.077191 2.099849 6 7 8 9 10 6 C 0.000000 7 H 4.149167 0.000000 8 H 3.271053 2.419254 0.000000 9 H 2.106641 4.057360 4.367547 0.000000 10 H 1.077786 4.266845 2.943479 3.094508 0.000000 11 H 1.077788 5.055141 4.057360 2.419254 1.809302 12 H 3.625008 1.809302 3.094508 2.943479 4.171885 13 H 3.502979 4.182192 2.366790 4.701268 3.464061 14 H 3.237788 3.841678 3.088448 3.585228 3.740154 15 H 2.823358 3.297480 3.585228 3.088448 2.751036 16 H 3.390428 3.667748 4.701268 2.366790 3.855965 11 12 13 14 15 11 H 0.000000 12 H 4.266845 0.000000 13 H 3.667748 3.855965 0.000000 14 H 3.297480 2.751036 1.833018 0.000000 15 H 3.841678 3.740154 5.259330 5.070431 0.000000 16 H 4.182192 3.464061 6.027583 5.259330 1.833018 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655969 0.175032 -0.164699 2 6 0 -1.148455 -0.427701 0.977575 3 6 0 -0.582845 0.208219 2.057190 4 6 0 0.582845 -0.208219 -2.057190 5 6 0 1.148455 0.427701 -0.977575 6 6 0 1.655969 -0.175032 0.164699 7 1 0 -2.387029 -0.358877 -0.749608 8 1 0 -1.206261 -1.505359 1.023569 9 1 0 1.206261 1.505359 -1.023569 10 1 0 1.643893 -1.238673 0.338322 11 1 0 2.387029 0.358877 0.749608 12 1 0 -1.643893 1.238673 -0.338322 13 1 0 -0.450218 -0.368828 2.957061 14 1 0 -0.457786 1.273804 2.143636 15 1 0 0.457786 -1.273804 -2.143636 16 1 0 0.450218 0.368828 -2.957061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8175050 2.3823133 1.7928265 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 212.5496406179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.532126276 A.U. after 10 cycles Convg = 0.8833D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002981975 -0.007768415 -0.007710774 2 6 -0.014271649 0.012663309 -0.009584870 3 6 0.016996630 -0.010435796 -0.017453144 4 6 -0.016996630 0.010435796 0.017453144 5 6 0.014271649 -0.012663309 0.009584870 6 6 0.002981975 0.007768415 0.007710774 7 1 0.008085688 -0.001269687 -0.002977995 8 1 -0.005560450 0.003671950 0.002868439 9 1 0.005560450 -0.003671950 -0.002868439 10 1 -0.002527025 0.003518458 -0.006848306 11 1 -0.008085688 0.001269687 0.002977995 12 1 0.002527025 -0.003518458 0.006848306 13 1 0.009861852 0.003180492 -0.002629228 14 1 -0.003973539 -0.003635191 -0.004408539 15 1 0.003973539 0.003635191 0.004408539 16 1 -0.009861852 -0.003180492 0.002629228 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453144 RMS 0.008276185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032063975 RMS 0.005441385 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 6 7 8 9 Eigenvalues --- -0.00230 0.00484 0.01090 0.01818 0.01972 Eigenvalues --- 0.02122 0.02290 0.02351 0.02826 0.02940 Eigenvalues --- 0.02986 0.03041 0.03756 0.03920 0.06325 Eigenvalues --- 0.07018 0.08857 0.09785 0.10196 0.11166 Eigenvalues --- 0.11651 0.12206 0.13569 0.13991 0.16000 Eigenvalues --- 0.16009 0.17155 0.21898 0.34361 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34520 0.34598 0.34756 0.43826 0.46696 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D26 D3 D41 1 0.79631 0.32817 -0.16154 0.16154 -0.16126 D30 D7 D22 D5 D20 1 0.16126 -0.12179 0.12179 -0.09948 0.09948 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03750 -0.00550 -0.03388 -0.00230 2 R2 0.00360 -0.00240 0.00000 0.00484 3 R3 0.00310 0.00213 0.00000 0.01090 4 R4 -0.03710 0.00443 0.01358 0.01818 5 R5 0.00129 0.00177 0.00000 0.01972 6 R6 0.63452 0.79631 -0.00191 0.02122 7 R7 -0.00012 -0.00087 0.01002 0.02290 8 R8 0.00046 0.00129 0.00000 0.02351 9 R9 -0.03710 0.00443 -0.01057 0.02826 10 R10 0.00046 0.00129 0.00000 0.02940 11 R11 -0.00012 -0.00087 -0.00370 0.02986 12 R12 0.03750 -0.00550 0.00000 0.03041 13 R13 0.00129 0.00177 -0.00394 0.03756 14 R14 0.00310 0.00213 0.00000 0.03920 15 R15 0.00360 -0.00240 0.00000 0.06325 16 R16 -0.64570 0.32817 0.01112 0.07018 17 A1 -0.00818 0.01352 -0.00567 0.08857 18 A2 -0.00403 -0.00201 0.00000 0.09785 19 A3 -0.01469 0.01569 0.00000 0.10196 20 A4 -0.01774 0.00247 -0.00648 0.11166 21 A5 0.00440 0.00548 0.00000 0.11651 22 A6 0.01333 -0.00817 -0.00678 0.12206 23 A7 -0.07321 -0.02825 -0.01254 0.13569 24 A8 0.00168 -0.00753 0.00000 0.13991 25 A9 0.00016 -0.00220 0.00000 0.16000 26 A10 0.02039 -0.04306 -0.00096 0.16009 27 A11 -0.00061 0.00458 0.00000 0.17155 28 A12 0.00896 0.02367 0.01729 0.21898 29 A13 -0.07321 -0.02825 -0.00841 0.34361 30 A14 -0.00061 0.00458 0.00017 0.34436 31 A15 0.02039 -0.04306 0.00000 0.34436 32 A16 0.00016 -0.00220 0.00000 0.34436 33 A17 0.00168 -0.00753 0.00000 0.34441 34 A18 0.00896 0.02367 0.00000 0.34441 35 A19 -0.01774 0.00247 0.00021 0.34441 36 A20 0.01333 -0.00817 0.00252 0.34520 37 A21 0.00440 0.00548 0.00000 0.34598 38 A22 -0.00403 -0.00201 -0.00794 0.34756 39 A23 -0.00818 0.01352 0.00510 0.43826 40 A24 -0.01469 0.01569 0.01271 0.46696 41 A25 0.10153 0.05348 0.00000 0.49072 42 A26 -0.03364 -0.08454 0.00000 0.49072 43 A27 0.00786 -0.03234 0.000001000.00000 44 A28 0.10153 0.05348 0.000001000.00000 45 A29 0.00786 -0.03234 0.000001000.00000 46 A30 -0.03364 -0.08454 0.000001000.00000 47 D1 0.07767 0.07230 0.000001000.00000 48 D2 0.07598 -0.02346 0.000001000.00000 49 D3 -0.01030 0.16154 0.000001000.00000 50 D4 -0.01198 0.06579 0.000001000.00000 51 D5 0.08097 -0.09948 0.000001000.00000 52 D6 0.04817 -0.04855 0.000001000.00000 53 D7 -0.00740 -0.12179 0.000001000.00000 54 D8 0.08267 -0.00367 0.000001000.00000 55 D9 0.04987 0.04725 0.000001000.00000 56 D10 -0.00570 -0.02598 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04675 0.00923 0.000001000.00000 59 D13 0.09664 0.00044 0.000001000.00000 60 D14 -0.09664 -0.00044 0.000001000.00000 61 D15 -0.04989 0.00879 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04675 -0.00923 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04989 -0.00879 0.000001000.00000 66 D20 -0.08097 0.09948 0.000001000.00000 67 D21 -0.08267 0.00367 0.000001000.00000 68 D22 0.00740 0.12179 0.000001000.00000 69 D23 0.00570 0.02598 0.000001000.00000 70 D24 -0.04817 0.04855 0.000001000.00000 71 D25 -0.04987 -0.04725 0.000001000.00000 72 D26 0.01030 -0.16154 0.000001000.00000 73 D27 -0.07767 -0.07230 0.000001000.00000 74 D28 0.01198 -0.06579 0.000001000.00000 75 D29 -0.07598 0.02346 0.000001000.00000 76 D30 0.08687 0.16126 0.000001000.00000 77 D31 0.08518 0.06550 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03659 -0.00312 0.000001000.00000 80 D34 0.08188 0.09190 0.000001000.00000 81 D35 -0.08188 -0.09190 0.000001000.00000 82 D36 -0.04529 -0.09502 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03659 0.00312 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04529 0.09502 0.000001000.00000 87 D41 -0.08687 -0.16126 0.000001000.00000 88 D42 -0.08518 -0.06550 0.000001000.00000 RFO step: Lambda0=3.274832557D-02 Lambda=-1.65118050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03207933 RMS(Int)= 0.00066132 Iteration 2 RMS(Cart)= 0.00044748 RMS(Int)= 0.00036105 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00036104 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62233 -0.00371 0.00000 -0.00502 -0.00536 2.61697 R2 2.03672 -0.00324 0.00000 -0.00402 -0.00402 2.03270 R3 2.03672 -0.00455 0.00000 -0.00241 -0.00241 2.03431 R4 2.59786 0.00864 0.00000 0.00495 0.00463 2.60249 R5 2.04126 -0.00324 0.00000 -0.00115 -0.00115 2.04011 R6 8.11931 -0.03206 0.00000 0.16771 0.16801 8.28732 R7 2.03560 -0.00269 0.00000 -0.00314 -0.00314 2.03246 R8 2.03405 -0.00441 0.00000 -0.00239 -0.00239 2.03166 R9 2.59786 0.00864 0.00000 0.00495 0.00463 2.60249 R10 2.03405 -0.00441 0.00000 -0.00239 -0.00239 2.03166 R11 2.03560 -0.00269 0.00000 -0.00314 -0.00314 2.03246 R12 2.62233 -0.00371 0.00000 -0.00502 -0.00536 2.61697 R13 2.04126 -0.00324 0.00000 -0.00115 -0.00115 2.04011 R14 2.03672 -0.00455 0.00000 -0.00241 -0.00241 2.03431 R15 2.03672 -0.00324 0.00000 -0.00402 -0.00402 2.03270 R16 6.32423 -0.00527 0.00000 0.14319 0.14334 6.46756 A1 2.07103 0.00419 0.00000 0.01852 0.01891 2.08994 A2 2.16175 -0.00535 0.00000 -0.01010 -0.01049 2.15126 A3 1.99221 0.00293 0.00000 0.01158 0.01005 2.00226 A4 2.20931 0.00856 0.00000 0.00967 0.00937 2.21868 A5 2.03623 -0.00406 0.00000 -0.00261 -0.00260 2.03363 A6 2.03764 -0.00449 0.00000 -0.00713 -0.00712 2.03052 A7 0.81586 -0.00116 0.00000 -0.00264 -0.00268 0.81318 A8 2.04756 0.00366 0.00000 0.01058 0.01080 2.05836 A9 2.17586 -0.00515 0.00000 -0.01261 -0.01280 2.16307 A10 2.36691 -0.00134 0.00000 -0.02651 -0.02652 2.34038 A11 1.71261 -0.00222 0.00000 -0.00618 -0.00640 1.70621 A12 2.03636 0.00203 0.00000 0.01006 0.00943 2.04580 A13 0.81586 -0.00116 0.00000 -0.00264 -0.00268 0.81318 A14 1.71261 -0.00222 0.00000 -0.00618 -0.00640 1.70621 A15 2.36691 -0.00134 0.00000 -0.02651 -0.02652 2.34038 A16 2.17586 -0.00515 0.00000 -0.01261 -0.01280 2.16307 A17 2.04756 0.00366 0.00000 0.01058 0.01080 2.05836 A18 2.03636 0.00203 0.00000 0.01006 0.00943 2.04580 A19 2.20931 0.00856 0.00000 0.00967 0.00937 2.21868 A20 2.03764 -0.00449 0.00000 -0.00713 -0.00712 2.03052 A21 2.03623 -0.00406 0.00000 -0.00261 -0.00260 2.03363 A22 2.16175 -0.00535 0.00000 -0.01010 -0.01049 2.15126 A23 2.07103 0.00419 0.00000 0.01852 0.01891 2.08994 A24 1.99221 0.00293 0.00000 0.01158 0.01005 2.00226 A25 1.06055 -0.00526 0.00000 0.00562 0.00555 1.06610 A26 2.30887 0.00171 0.00000 -0.03788 -0.03800 2.27087 A27 1.67900 -0.00372 0.00000 -0.02067 -0.02112 1.65788 A28 1.06055 -0.00526 0.00000 0.00562 0.00555 1.06610 A29 1.67900 -0.00372 0.00000 -0.02067 -0.02112 1.65788 A30 2.30887 0.00171 0.00000 -0.03788 -0.03800 2.27087 D1 -2.74008 -0.00908 0.00000 -0.01404 -0.01444 -2.75452 D2 0.39858 -0.00608 0.00000 -0.04133 -0.04161 0.35697 D3 0.02002 -0.00274 0.00000 0.05177 0.05195 0.07197 D4 -3.12451 0.00026 0.00000 0.02448 0.02478 -3.09973 D5 -1.15069 0.00115 0.00000 -0.03345 -0.03331 -1.18400 D6 2.89497 0.00579 0.00000 0.01115 0.01154 2.90651 D7 -0.00756 0.00269 0.00000 -0.03081 -0.03083 -0.03839 D8 1.99384 -0.00186 0.00000 -0.00615 -0.00619 1.98766 D9 -0.24368 0.00278 0.00000 0.03845 0.03866 -0.20502 D10 3.13697 -0.00031 0.00000 -0.00351 -0.00371 3.13326 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.85715 -0.00456 0.00000 -0.01044 -0.01046 -0.86761 D13 1.63127 -0.00649 0.00000 -0.04224 -0.04189 1.58938 D14 -1.63127 0.00649 0.00000 0.04224 0.04189 -1.58938 D15 0.65317 0.00193 0.00000 0.03180 0.03143 0.68460 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.85715 0.00456 0.00000 0.01044 0.01046 0.86761 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.65317 -0.00193 0.00000 -0.03180 -0.03143 -0.68460 D20 1.15069 -0.00115 0.00000 0.03345 0.03331 1.18400 D21 -1.99384 0.00186 0.00000 0.00615 0.00619 -1.98766 D22 0.00756 -0.00269 0.00000 0.03081 0.03083 0.03839 D23 -3.13697 0.00031 0.00000 0.00351 0.00371 -3.13326 D24 -2.89497 -0.00579 0.00000 -0.01115 -0.01154 -2.90651 D25 0.24368 -0.00278 0.00000 -0.03845 -0.03866 0.20502 D26 -0.02002 0.00274 0.00000 -0.05177 -0.05195 -0.07197 D27 2.74008 0.00908 0.00000 0.01404 0.01444 2.75452 D28 3.12451 -0.00026 0.00000 -0.02448 -0.02478 3.09973 D29 -0.39858 0.00608 0.00000 0.04133 0.04161 -0.35697 D30 1.36236 -0.00838 0.00000 0.03464 0.03447 1.39683 D31 -1.78217 -0.00538 0.00000 0.00735 0.00730 -1.77487 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.95030 0.00262 0.00000 0.00077 0.00093 0.95124 D34 -1.33468 0.00104 0.00000 0.04390 0.04326 -1.29142 D35 1.33468 -0.00104 0.00000 -0.04390 -0.04326 1.29142 D36 -0.85661 0.00158 0.00000 -0.04313 -0.04233 -0.89894 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.95030 -0.00262 0.00000 -0.00077 -0.00093 -0.95124 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.85661 -0.00158 0.00000 0.04313 0.04233 0.89894 D41 -1.36236 0.00838 0.00000 -0.03464 -0.03447 -1.39683 D42 1.78217 0.00538 0.00000 -0.00735 -0.00730 1.77487 Item Value Threshold Converged? Maximum Force 0.032064 0.000450 NO RMS Force 0.005441 0.000300 NO Maximum Displacement 0.078042 0.001800 NO RMS Displacement 0.032003 0.001200 NO Predicted change in Energy= 4.658812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696584 0.178955 -0.133912 2 6 0 -1.173775 -0.418883 1.000568 3 6 0 -0.620251 0.211979 2.092468 4 6 0 0.620251 -0.211979 -2.092468 5 6 0 1.173775 0.418883 -1.000568 6 6 0 1.696584 -0.178955 0.133912 7 1 0 -2.404135 -0.356842 -0.741642 8 1 0 -1.228789 -1.496075 1.046658 9 1 0 1.228789 1.496075 -1.046658 10 1 0 1.665176 -1.240569 0.309597 11 1 0 2.404135 0.356842 0.741642 12 1 0 -1.665176 1.240569 -0.309597 13 1 0 -0.460498 -0.369580 2.982992 14 1 0 -0.499083 1.277232 2.172559 15 1 0 0.499083 -1.277232 -2.172559 16 1 0 0.460498 0.369580 -2.982992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384840 0.000000 3 C 2.473126 1.377179 0.000000 4 C 3.058839 3.581649 4.385461 0.000000 5 C 3.007927 3.196465 3.581649 1.377179 0.000000 6 C 3.422488 3.007927 3.058839 2.473126 1.384840 7 H 1.075659 2.133759 3.396760 3.315513 3.670182 8 H 2.101976 1.079580 2.093200 3.862896 3.691952 9 H 3.335524 3.691952 3.862896 2.093200 1.079580 10 H 3.676028 3.035170 3.242175 2.814211 2.170665 11 H 4.196920 3.670182 3.315513 3.396760 2.133759 12 H 1.076511 2.170665 2.814211 3.242175 3.035170 13 H 3.397630 2.107416 1.075530 5.191643 4.377359 14 H 2.821352 2.169235 1.075109 4.654150 3.688353 15 H 3.331294 3.688353 4.654150 1.075109 2.169235 16 H 3.578631 4.377359 5.191643 1.075530 2.107416 6 7 8 9 10 6 C 0.000000 7 H 4.196920 0.000000 8 H 3.335524 2.424316 0.000000 9 H 2.101976 4.089557 4.401662 0.000000 10 H 1.076511 4.294808 2.997262 3.085301 0.000000 11 H 1.075659 5.082218 4.089557 2.424316 1.812303 12 H 3.676028 1.812303 3.085301 2.997262 4.198892 13 H 3.578631 4.201284 2.368259 4.751047 3.524791 14 H 3.331294 3.846035 3.080804 3.660163 3.807094 15 H 2.821352 3.365014 3.660163 3.080804 2.742666 16 H 3.397630 3.709106 4.751047 2.368259 3.858105 11 12 13 14 15 11 H 0.000000 12 H 4.294808 0.000000 13 H 3.709106 3.858105 0.000000 14 H 3.365014 2.742666 1.835833 0.000000 15 H 3.846035 3.807094 5.322061 5.138256 0.000000 16 H 4.201284 3.524791 6.081740 5.322061 1.835833 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696584 0.178955 -0.133912 2 6 0 -1.173775 -0.418883 1.000568 3 6 0 -0.620251 0.211979 2.092468 4 6 0 0.620251 -0.211979 -2.092468 5 6 0 1.173775 0.418883 -1.000568 6 6 0 1.696584 -0.178955 0.133912 7 1 0 -2.404135 -0.356842 -0.741642 8 1 0 -1.228789 -1.496075 1.046658 9 1 0 1.228789 1.496075 -1.046658 10 1 0 1.665176 -1.240569 0.309597 11 1 0 2.404135 0.356842 0.741642 12 1 0 -1.665176 1.240569 -0.309597 13 1 0 -0.460498 -0.369580 2.982992 14 1 0 -0.499083 1.277232 2.172559 15 1 0 0.499083 -1.277232 -2.172559 16 1 0 0.460498 0.369580 -2.982992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7881865 2.2713824 1.7241210 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 210.7027343636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.527454652 A.U. after 10 cycles Convg = 0.7399D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744500 -0.004370770 -0.007918275 2 6 -0.014348005 0.008563724 -0.004988352 3 6 0.017229737 -0.009319586 -0.021777635 4 6 -0.017229737 0.009319586 0.021777635 5 6 0.014348005 -0.008563724 0.004988352 6 6 -0.001744500 0.004370770 0.007918275 7 1 0.006976637 -0.001917347 -0.002123723 8 1 -0.005031195 0.002812435 0.002452873 9 1 0.005031195 -0.002812435 -0.002452873 10 1 -0.000935621 0.002514115 -0.005991285 11 1 -0.006976637 0.001917347 0.002123723 12 1 0.000935621 -0.002514115 0.005991285 13 1 0.008213541 0.002911157 -0.002085449 14 1 -0.003665456 -0.002629129 -0.002801874 15 1 0.003665456 0.002629129 0.002801874 16 1 -0.008213541 -0.002911157 0.002085449 ------------------------------------------------------------------- Cartesian Forces: Max 0.021777635 RMS 0.007891429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030963037 RMS 0.004759365 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 --- -0.00194 0.00475 0.01119 0.01859 0.02072 Eigenvalues --- 0.02164 0.02277 0.02352 0.02811 0.03062 Eigenvalues --- 0.03080 0.03139 0.03784 0.04040 0.06195 Eigenvalues --- 0.06956 0.08748 0.09580 0.10095 0.11152 Eigenvalues --- 0.11703 0.12205 0.13645 0.14009 0.15993 Eigenvalues --- 0.16002 0.17169 0.21930 0.34358 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34520 0.34598 0.34755 0.44133 0.46770 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D30 D41 D26 1 0.80845 0.32042 0.15729 -0.15729 -0.15085 D3 D7 D22 A30 A26 1 0.15085 -0.10761 0.10761 -0.10712 -0.10712 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8024 Tangent TS vect // Eig F Eigenval 1 R1 0.03757 -0.00046 0.01138 0.01859 2 R2 0.00385 -0.00196 0.00000 0.00475 3 R3 0.00325 -0.00075 0.00000 0.01119 4 R4 -0.03745 -0.01172 -0.03280 -0.00194 5 R5 0.00136 0.00037 0.00000 0.02072 6 R6 0.62467 -0.30514 0.00458 0.02164 7 R7 0.00007 -0.00260 0.00923 0.02277 8 R8 0.00061 0.00191 0.00000 0.02352 9 R9 -0.03745 -0.01172 0.00915 0.02811 10 R10 0.00061 0.00191 -0.00471 0.03062 11 R11 0.00007 -0.00260 0.00000 0.03080 12 R12 0.03757 -0.00046 0.00000 0.03139 13 R13 0.00136 0.00037 -0.00468 0.03784 14 R14 0.00325 -0.00075 0.00000 0.04040 15 R15 0.00385 -0.00196 0.00000 0.06195 16 R16 -0.65380 0.70086 0.00932 0.06956 17 A1 -0.00542 0.00100 -0.00549 0.08748 18 A2 -0.00179 -0.00108 0.00000 0.09580 19 A3 -0.01594 0.01320 0.00000 0.10095 20 A4 -0.01855 -0.00349 -0.00502 0.11152 21 A5 0.00397 -0.00304 0.00000 0.11703 22 A6 0.01457 0.00813 -0.00487 0.12205 23 A7 -0.07484 0.06613 -0.00844 0.13645 24 A8 -0.00098 0.06201 0.00000 0.14009 25 A9 0.00054 -0.00123 0.00000 0.15993 26 A10 0.02387 -0.08240 -0.00049 0.16002 27 A11 -0.00028 -0.01390 0.00000 0.17169 28 A12 0.00897 -0.04205 0.01210 0.21930 29 A13 -0.07484 0.06613 -0.00634 0.34358 30 A14 -0.00028 -0.01390 0.00012 0.34436 31 A15 0.02387 -0.08240 0.00000 0.34436 32 A16 0.00054 -0.00123 0.00000 0.34436 33 A17 -0.00098 0.06201 0.00000 0.34441 34 A18 0.00897 -0.04205 0.00000 0.34441 35 A19 -0.01855 -0.00349 0.00019 0.34441 36 A20 0.01457 0.00813 0.00181 0.34520 37 A21 0.00397 -0.00304 0.00000 0.34598 38 A22 -0.00179 -0.00108 -0.00588 0.34755 39 A23 -0.00542 0.00100 0.00389 0.44133 40 A24 -0.01594 0.01320 0.00876 0.46770 41 A25 0.10291 -0.07123 0.00000 0.49072 42 A26 -0.03400 -0.02364 0.00000 0.49072 43 A27 0.00865 0.03990 0.000001000.00000 44 A28 0.10291 -0.07123 0.000001000.00000 45 A29 0.00865 0.03990 0.000001000.00000 46 A30 -0.03400 -0.02364 0.000001000.00000 47 D1 0.07917 -0.06841 0.000001000.00000 48 D2 0.07936 -0.00113 0.000001000.00000 49 D3 -0.01305 -0.01541 0.000001000.00000 50 D4 -0.01286 0.05187 0.000001000.00000 51 D5 0.08350 -0.09906 0.000001000.00000 52 D6 0.04796 0.06467 0.000001000.00000 53 D7 -0.00507 -0.04531 0.000001000.00000 54 D8 0.08347 -0.16607 0.000001000.00000 55 D9 0.04793 -0.00234 0.000001000.00000 56 D10 -0.00510 -0.11232 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04779 -0.02745 0.000001000.00000 59 D13 0.09851 -0.24971 0.000001000.00000 60 D14 -0.09851 0.24971 0.000001000.00000 61 D15 -0.05073 0.22225 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04779 0.02745 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05073 -0.22225 0.000001000.00000 66 D20 -0.08350 0.09906 0.000001000.00000 67 D21 -0.08347 0.16607 0.000001000.00000 68 D22 0.00507 0.04531 0.000001000.00000 69 D23 0.00510 0.11232 0.000001000.00000 70 D24 -0.04796 -0.06467 0.000001000.00000 71 D25 -0.04793 0.00234 0.000001000.00000 72 D26 0.01305 0.01541 0.000001000.00000 73 D27 -0.07917 0.06841 0.000001000.00000 74 D28 0.01286 -0.05187 0.000001000.00000 75 D29 -0.07936 0.00113 0.000001000.00000 76 D30 0.08425 -0.01667 0.000001000.00000 77 D31 0.08444 0.05061 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03694 0.00543 0.000001000.00000 80 D34 0.07789 -0.04192 0.000001000.00000 81 D35 -0.07789 0.04192 0.000001000.00000 82 D36 -0.04095 0.04735 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03694 -0.00543 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04095 -0.04735 0.000001000.00000 87 D41 -0.08425 0.01667 0.000001000.00000 88 D42 -0.08444 -0.05061 0.000001000.00000 RFO step: Lambda0=2.399065796D-02 Lambda=-3.70637639D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.128 Iteration 1 RMS(Cart)= 0.03338952 RMS(Int)= 0.00365029 Iteration 2 RMS(Cart)= 0.00556935 RMS(Int)= 0.00028267 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00028265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028265 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61697 -0.00245 0.00000 -0.00020 -0.00040 2.61657 R2 2.03270 -0.00243 0.00000 -0.00018 -0.00018 2.03253 R3 2.03431 -0.00343 0.00000 -0.00105 -0.00105 2.03326 R4 2.60249 0.00610 0.00000 0.00460 0.00434 2.60683 R5 2.04011 -0.00245 0.00000 -0.00091 -0.00091 2.03920 R6 8.28732 -0.03096 0.00000 -0.02337 -0.02324 8.26408 R7 2.03246 -0.00208 0.00000 0.00001 0.00001 2.03247 R8 2.03166 -0.00323 0.00000 -0.00173 -0.00173 2.02993 R9 2.60249 0.00610 0.00000 0.00460 0.00434 2.60683 R10 2.03166 -0.00323 0.00000 -0.00173 -0.00173 2.02993 R11 2.03246 -0.00208 0.00000 0.00001 0.00001 2.03247 R12 2.61697 -0.00245 0.00000 -0.00020 -0.00040 2.61657 R13 2.04011 -0.00245 0.00000 -0.00091 -0.00091 2.03920 R14 2.03431 -0.00343 0.00000 -0.00105 -0.00105 2.03326 R15 2.03270 -0.00243 0.00000 -0.00018 -0.00018 2.03253 R16 6.46756 -0.00602 0.00000 -0.23442 -0.23420 6.23336 A1 2.08994 0.00273 0.00000 0.00234 0.00227 2.09221 A2 2.15126 -0.00404 0.00000 -0.00267 -0.00268 2.14857 A3 2.00226 0.00244 0.00000 -0.00369 -0.00369 1.99857 A4 2.21868 0.00619 0.00000 0.00429 0.00408 2.22275 A5 2.03363 -0.00306 0.00000 -0.00112 -0.00102 2.03260 A6 2.03052 -0.00305 0.00000 -0.00339 -0.00329 2.02723 A7 0.81318 -0.00026 0.00000 -0.01476 -0.01470 0.79848 A8 2.05836 0.00273 0.00000 -0.01375 -0.01299 2.04537 A9 2.16307 -0.00378 0.00000 -0.00318 -0.00350 2.15957 A10 2.34038 -0.00114 0.00000 0.02599 0.02532 2.36570 A11 1.70621 -0.00169 0.00000 0.00106 0.00072 1.70693 A12 2.04580 0.00134 0.00000 0.01086 0.00989 2.05568 A13 0.81318 -0.00026 0.00000 -0.01476 -0.01470 0.79848 A14 1.70621 -0.00169 0.00000 0.00106 0.00072 1.70693 A15 2.34038 -0.00114 0.00000 0.02599 0.02532 2.36570 A16 2.16307 -0.00378 0.00000 -0.00318 -0.00350 2.15957 A17 2.05836 0.00273 0.00000 -0.01375 -0.01299 2.04537 A18 2.04580 0.00134 0.00000 0.01086 0.00989 2.05568 A19 2.21868 0.00619 0.00000 0.00429 0.00408 2.22275 A20 2.03052 -0.00305 0.00000 -0.00339 -0.00329 2.02723 A21 2.03363 -0.00306 0.00000 -0.00112 -0.00102 2.03260 A22 2.15126 -0.00404 0.00000 -0.00267 -0.00268 2.14857 A23 2.08994 0.00273 0.00000 0.00234 0.00227 2.09221 A24 2.00226 0.00244 0.00000 -0.00369 -0.00369 1.99857 A25 1.06610 -0.00425 0.00000 0.01170 0.01139 1.07749 A26 2.27087 0.00116 0.00000 0.01477 0.01492 2.28578 A27 1.65788 -0.00253 0.00000 -0.01145 -0.01141 1.64647 A28 1.06610 -0.00425 0.00000 0.01170 0.01139 1.07749 A29 1.65788 -0.00253 0.00000 -0.01145 -0.01141 1.64647 A30 2.27087 0.00116 0.00000 0.01477 0.01492 2.28578 D1 -2.75452 -0.00819 0.00000 0.00327 0.00316 -2.75136 D2 0.35697 -0.00515 0.00000 -0.00570 -0.00570 0.35127 D3 0.07197 -0.00334 0.00000 -0.01286 -0.01290 0.05907 D4 -3.09973 -0.00029 0.00000 -0.02183 -0.02176 -3.12149 D5 -1.18400 0.00146 0.00000 0.03944 0.03953 -1.14447 D6 2.90651 0.00516 0.00000 -0.00750 -0.00715 2.89936 D7 -0.03839 0.00318 0.00000 0.02841 0.02829 -0.01010 D8 1.98766 -0.00158 0.00000 0.04836 0.04833 2.03598 D9 -0.20502 0.00212 0.00000 0.00142 0.00165 -0.20337 D10 3.13326 0.00014 0.00000 0.03733 0.03709 -3.11283 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.86761 -0.00365 0.00000 0.00320 0.00320 -0.86441 D13 1.58938 -0.00547 0.00000 0.06291 0.06349 1.65287 D14 -1.58938 0.00547 0.00000 -0.06291 -0.06349 -1.65287 D15 0.68460 0.00182 0.00000 -0.05972 -0.06029 0.62431 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.86761 0.00365 0.00000 -0.00320 -0.00320 0.86441 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.68460 -0.00182 0.00000 0.05972 0.06029 -0.62431 D20 1.18400 -0.00146 0.00000 -0.03944 -0.03953 1.14447 D21 -1.98766 0.00158 0.00000 -0.04836 -0.04833 -2.03598 D22 0.03839 -0.00318 0.00000 -0.02841 -0.02829 0.01010 D23 -3.13326 -0.00014 0.00000 -0.03733 -0.03709 3.11283 D24 -2.90651 -0.00516 0.00000 0.00750 0.00715 -2.89936 D25 0.20502 -0.00212 0.00000 -0.00142 -0.00165 0.20337 D26 -0.07197 0.00334 0.00000 0.01286 0.01290 -0.05907 D27 2.75452 0.00819 0.00000 -0.00327 -0.00316 2.75136 D28 3.09973 0.00029 0.00000 0.02183 0.02176 3.12149 D29 -0.35697 0.00515 0.00000 0.00570 0.00570 -0.35127 D30 1.39683 -0.00738 0.00000 -0.01744 -0.01767 1.37916 D31 -1.77487 -0.00434 0.00000 -0.02640 -0.02652 -1.80139 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.95124 0.00198 0.00000 -0.00056 -0.00054 0.95070 D34 -1.29142 0.00025 0.00000 0.00663 0.00665 -1.28477 D35 1.29142 -0.00025 0.00000 -0.00663 -0.00665 1.28477 D36 -0.89894 0.00173 0.00000 -0.00719 -0.00719 -0.90613 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.95124 -0.00198 0.00000 0.00056 0.00054 -0.95070 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.89894 -0.00173 0.00000 0.00719 0.00719 0.90613 D41 -1.39683 0.00738 0.00000 0.01744 0.01767 -1.37916 D42 1.77487 0.00434 0.00000 0.02640 0.02652 1.80139 Item Value Threshold Converged? Maximum Force 0.030963 0.000450 NO RMS Force 0.004759 0.000300 NO Maximum Displacement 0.137512 0.001800 NO RMS Displacement 0.038206 0.001200 NO Predicted change in Energy=-1.264275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634128 0.165317 -0.149708 2 6 0 -1.137448 -0.425463 0.999850 3 6 0 -0.588175 0.207144 2.095777 4 6 0 0.588175 -0.207144 -2.095777 5 6 0 1.137448 0.425463 -0.999850 6 6 0 1.634128 -0.165317 0.149708 7 1 0 -2.343413 -0.364248 -0.760705 8 1 0 -1.218286 -1.499744 1.061814 9 1 0 1.218286 1.499744 -1.061814 10 1 0 1.592408 -1.225084 0.330915 11 1 0 2.343413 0.364248 0.760705 12 1 0 -1.592408 1.225084 -0.330915 13 1 0 -0.463410 -0.377916 2.989600 14 1 0 -0.474093 1.272351 2.174611 15 1 0 0.474093 -1.272351 -2.174611 16 1 0 0.463410 0.377916 -2.989600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384628 0.000000 3 C 2.477492 1.379474 0.000000 4 C 2.977338 3.550823 4.373164 0.000000 5 C 2.910679 3.146113 3.550823 1.379474 0.000000 6 C 3.298555 2.910679 2.977338 2.477492 1.384628 7 H 1.075566 2.134865 3.401005 3.225106 3.577321 8 H 2.100747 1.079099 2.092746 3.860634 3.675100 9 H 3.278551 3.675100 3.860634 2.092746 1.079099 10 H 3.546089 2.922154 3.149756 2.816650 2.168462 11 H 4.085248 3.577321 3.225106 3.401005 2.134865 12 H 1.075956 2.168462 2.816650 3.149756 2.922154 13 H 3.394250 2.101355 1.075538 5.195772 4.373085 14 H 2.823767 2.168565 1.074195 4.642578 3.659438 15 H 3.257563 3.659438 4.642578 1.074195 2.168565 16 H 3.536927 4.373085 5.195772 1.075538 2.101355 6 7 8 9 10 6 C 0.000000 7 H 4.085248 0.000000 8 H 3.278551 2.424218 0.000000 9 H 2.100747 4.031232 4.409490 0.000000 10 H 1.075956 4.174129 2.917131 3.082912 0.000000 11 H 1.075566 4.981137 4.031232 2.424218 1.809615 12 H 3.546089 1.809615 3.082912 2.917131 4.072394 13 H 3.536927 4.195161 2.354717 4.771547 3.465933 14 H 3.257563 3.845633 3.078417 3.659276 3.729186 15 H 2.823767 3.280567 3.659276 3.078417 2.744180 16 H 3.394250 3.660196 4.771547 2.354717 3.856172 11 12 13 14 15 11 H 0.000000 12 H 4.174129 0.000000 13 H 3.660196 3.856172 0.000000 14 H 3.280567 2.744180 1.840571 0.000000 15 H 3.845633 3.729186 5.324284 5.127407 0.000000 16 H 4.195161 3.465933 6.097631 5.324284 1.840571 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634128 0.165317 -0.149708 2 6 0 -1.137448 -0.425463 0.999850 3 6 0 -0.588175 0.207144 2.095777 4 6 0 0.588175 -0.207144 -2.095777 5 6 0 1.137448 0.425463 -0.999850 6 6 0 1.634128 -0.165317 0.149708 7 1 0 -2.343413 -0.364248 -0.760705 8 1 0 -1.218286 -1.499744 1.061814 9 1 0 1.218286 1.499744 -1.061814 10 1 0 1.592408 -1.225084 0.330915 11 1 0 2.343413 0.364248 0.760705 12 1 0 -1.592408 1.225084 -0.330915 13 1 0 -0.463410 -0.377916 2.989600 14 1 0 -0.474093 1.272351 2.174611 15 1 0 0.474093 -1.272351 -2.174611 16 1 0 0.463410 0.377916 -2.989600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9217558 2.3321195 1.7749159 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 212.3434401121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.528712201 A.U. after 11 cycles Convg = 0.2013D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001339506 -0.004003476 -0.008193546 2 6 -0.016407037 0.009071051 -0.004614967 3 6 0.013763101 -0.011085754 -0.025720197 4 6 -0.013763101 0.011085754 0.025720197 5 6 0.016407037 -0.009071051 0.004614967 6 6 0.001339506 0.004003476 0.008193546 7 1 0.006315788 -0.002216100 -0.001357457 8 1 -0.004051784 0.002367493 0.001899880 9 1 0.004051784 -0.002367493 -0.001899880 10 1 -0.000945197 0.002156229 -0.005838194 11 1 -0.006315788 0.002216100 0.001357457 12 1 0.000945197 -0.002156229 0.005838194 13 1 0.009708220 0.003723573 -0.001279114 14 1 -0.002359505 -0.002344324 -0.002498546 15 1 0.002359505 0.002344324 0.002498546 16 1 -0.009708220 -0.003723573 0.001279114 ------------------------------------------------------------------- Cartesian Forces: Max 0.025720197 RMS 0.008342993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032534216 RMS 0.004793469 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 --- -0.00206 0.00482 0.01093 0.01728 0.01914 Eigenvalues --- 0.02051 0.02241 0.02352 0.02842 0.02981 Eigenvalues --- 0.03048 0.03115 0.03795 0.03997 0.06238 Eigenvalues --- 0.07122 0.08601 0.09795 0.10155 0.11358 Eigenvalues --- 0.11733 0.12247 0.13637 0.14066 0.15988 Eigenvalues --- 0.15997 0.17221 0.21853 0.34352 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34520 0.34598 0.34765 0.43850 0.46780 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D26 D3 D41 1 0.80718 0.31133 -0.15901 0.15901 -0.15824 D30 D7 D22 A30 A26 1 0.15824 -0.11085 0.11085 -0.10076 -0.10076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03819 -0.00800 -0.03336 -0.00206 2 R2 0.00415 -0.00344 0.00000 0.00482 3 R3 0.00359 0.00180 0.00000 0.01093 4 R4 -0.03799 0.00182 0.01262 0.01728 5 R5 0.00160 0.00249 0.00000 0.01914 6 R6 0.63061 0.80718 0.00565 0.02051 7 R7 0.00029 -0.00218 0.01372 0.02241 8 R8 0.00096 0.00221 0.00000 0.02352 9 R9 -0.03799 0.00182 -0.00470 0.02842 10 R10 0.00096 0.00221 0.00000 0.02981 11 R11 0.00029 -0.00218 -0.00663 0.03048 12 R12 0.03819 -0.00800 0.00000 0.03115 13 R13 0.00160 0.00249 -0.00395 0.03795 14 R14 0.00359 0.00180 0.00000 0.03997 15 R15 0.00415 -0.00344 0.00000 0.06238 16 R16 -0.64676 0.31133 0.00661 0.07122 17 A1 -0.00788 0.01088 -0.00407 0.08601 18 A2 -0.00098 -0.00420 0.00000 0.09795 19 A3 -0.01611 0.02002 0.00000 0.10155 20 A4 -0.02084 -0.00441 -0.00525 0.11358 21 A5 0.00471 0.00533 0.00000 0.11733 22 A6 0.01614 -0.00389 -0.00634 0.12247 23 A7 -0.07173 -0.02526 -0.00876 0.13637 24 A8 0.00187 -0.00946 0.00000 0.14066 25 A9 0.00093 -0.00118 0.00000 0.15988 26 A10 0.02041 -0.04402 -0.00049 0.15997 27 A11 -0.00101 0.00505 0.00000 0.17221 28 A12 0.00753 0.02386 0.01003 0.21853 29 A13 -0.07173 -0.02526 -0.00588 0.34352 30 A14 -0.00101 0.00505 0.00013 0.34436 31 A15 0.02041 -0.04402 0.00000 0.34436 32 A16 0.00093 -0.00118 0.00000 0.34436 33 A17 0.00187 -0.00946 0.00000 0.34441 34 A18 0.00753 0.02386 0.00000 0.34441 35 A19 -0.02084 -0.00441 0.00026 0.34441 36 A20 0.01614 -0.00389 0.00164 0.34520 37 A21 0.00471 0.00533 0.00000 0.34598 38 A22 -0.00098 -0.00420 -0.00486 0.34765 39 A23 -0.00788 0.01088 0.00173 0.43850 40 A24 -0.01611 0.02002 0.00887 0.46780 41 A25 0.10442 0.06334 0.00000 0.49072 42 A26 -0.03551 -0.10076 0.00000 0.49072 43 A27 0.01026 -0.03954 0.000001000.00000 44 A28 0.10442 0.06334 0.000001000.00000 45 A29 0.01026 -0.03954 0.000001000.00000 46 A30 -0.03551 -0.10076 0.000001000.00000 47 D1 0.08177 0.05725 0.000001000.00000 48 D2 0.08243 -0.03909 0.000001000.00000 49 D3 -0.01284 0.15901 0.000001000.00000 50 D4 -0.01218 0.06267 0.000001000.00000 51 D5 0.08191 -0.09167 0.000001000.00000 52 D6 0.04665 -0.04081 0.000001000.00000 53 D7 -0.00668 -0.11085 0.000001000.00000 54 D8 0.08146 0.00424 0.000001000.00000 55 D9 0.04620 0.05510 0.000001000.00000 56 D10 -0.00713 -0.01494 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.04932 0.00875 0.000001000.00000 59 D13 0.09743 -0.00204 0.000001000.00000 60 D14 -0.09743 0.00204 0.000001000.00000 61 D15 -0.04812 0.01079 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.04932 -0.00875 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04812 -0.01079 0.000001000.00000 66 D20 -0.08191 0.09167 0.000001000.00000 67 D21 -0.08146 -0.00424 0.000001000.00000 68 D22 0.00668 0.11085 0.000001000.00000 69 D23 0.00713 0.01494 0.000001000.00000 70 D24 -0.04665 0.04081 0.000001000.00000 71 D25 -0.04620 -0.05510 0.000001000.00000 72 D26 0.01284 -0.15901 0.000001000.00000 73 D27 -0.08177 -0.05725 0.000001000.00000 74 D28 0.01218 -0.06267 0.000001000.00000 75 D29 -0.08243 0.03909 0.000001000.00000 76 D30 0.08684 0.15824 0.000001000.00000 77 D31 0.08750 0.06190 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03774 -0.00064 0.000001000.00000 80 D34 0.07812 0.09284 0.000001000.00000 81 D35 -0.07812 -0.09284 0.000001000.00000 82 D36 -0.04038 -0.09348 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03774 0.00064 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04038 0.09348 0.000001000.00000 87 D41 -0.08684 -0.15824 0.000001000.00000 88 D42 -0.08750 -0.06190 0.000001000.00000 RFO step: Lambda0=3.234629946D-02 Lambda=-1.50627861D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03441503 RMS(Int)= 0.00071112 Iteration 2 RMS(Cart)= 0.00052470 RMS(Int)= 0.00038846 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00038846 ClnCor: largest displacement from symmetrization is 9.23D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61657 -0.00329 0.00000 -0.00447 -0.00491 2.61166 R2 2.03253 -0.00230 0.00000 -0.00344 -0.00344 2.02909 R3 2.03326 -0.00307 0.00000 -0.00145 -0.00145 2.03181 R4 2.60683 0.00524 0.00000 0.00198 0.00159 2.60842 R5 2.03920 -0.00194 0.00000 -0.00024 -0.00024 2.03896 R6 8.26408 -0.03253 0.00000 0.16414 0.16446 8.42854 R7 2.03247 -0.00196 0.00000 -0.00287 -0.00287 2.02960 R8 2.02993 -0.00276 0.00000 -0.00095 -0.00095 2.02899 R9 2.60683 0.00524 0.00000 0.00198 0.00159 2.60842 R10 2.02993 -0.00276 0.00000 -0.00095 -0.00095 2.02899 R11 2.03247 -0.00196 0.00000 -0.00287 -0.00287 2.02960 R12 2.61657 -0.00329 0.00000 -0.00447 -0.00491 2.61166 R13 2.03920 -0.00194 0.00000 -0.00024 -0.00024 2.03896 R14 2.03326 -0.00307 0.00000 -0.00145 -0.00145 2.03181 R15 2.03253 -0.00230 0.00000 -0.00344 -0.00344 2.02909 R16 6.23336 -0.00157 0.00000 0.15361 0.15387 6.38724 A1 2.09221 0.00251 0.00000 0.01331 0.01369 2.10590 A2 2.14857 -0.00390 0.00000 -0.00785 -0.00822 2.14036 A3 1.99857 0.00247 0.00000 0.01150 0.01000 2.00858 A4 2.22275 0.00519 0.00000 0.00395 0.00364 2.22639 A5 2.03260 -0.00258 0.00000 -0.00137 -0.00131 2.03130 A6 2.02723 -0.00251 0.00000 -0.00331 -0.00326 2.02397 A7 0.79848 0.00051 0.00000 0.00098 0.00084 0.79932 A8 2.04537 0.00281 0.00000 0.00988 0.01030 2.05567 A9 2.15957 -0.00346 0.00000 -0.00889 -0.00914 2.15043 A10 2.36570 -0.00096 0.00000 -0.02773 -0.02781 2.33790 A11 1.70693 -0.00197 0.00000 -0.00419 -0.00442 1.70251 A12 2.05568 0.00100 0.00000 0.00697 0.00620 2.06189 A13 0.79848 0.00051 0.00000 0.00098 0.00084 0.79932 A14 1.70693 -0.00197 0.00000 -0.00419 -0.00442 1.70251 A15 2.36570 -0.00096 0.00000 -0.02773 -0.02781 2.33790 A16 2.15957 -0.00346 0.00000 -0.00889 -0.00914 2.15043 A17 2.04537 0.00281 0.00000 0.00988 0.01030 2.05567 A18 2.05568 0.00100 0.00000 0.00697 0.00620 2.06189 A19 2.22275 0.00519 0.00000 0.00395 0.00364 2.22639 A20 2.02723 -0.00251 0.00000 -0.00331 -0.00326 2.02397 A21 2.03260 -0.00258 0.00000 -0.00137 -0.00131 2.03130 A22 2.14857 -0.00390 0.00000 -0.00785 -0.00822 2.14036 A23 2.09221 0.00251 0.00000 0.01331 0.01369 2.10590 A24 1.99857 0.00247 0.00000 0.01150 0.01000 2.00858 A25 1.07749 -0.00416 0.00000 0.00804 0.00783 1.08532 A26 2.28578 0.00167 0.00000 -0.04294 -0.04297 2.24282 A27 1.64647 -0.00273 0.00000 -0.01791 -0.01828 1.62819 A28 1.07749 -0.00416 0.00000 0.00804 0.00783 1.08532 A29 1.64647 -0.00273 0.00000 -0.01791 -0.01828 1.62819 A30 2.28578 0.00167 0.00000 -0.04294 -0.04297 2.24282 D1 -2.75136 -0.00792 0.00000 -0.01854 -0.01896 -2.77032 D2 0.35127 -0.00457 0.00000 -0.04203 -0.04227 0.30900 D3 0.05907 -0.00346 0.00000 0.04593 0.04609 0.10516 D4 -3.12149 -0.00011 0.00000 0.02244 0.02278 -3.09870 D5 -1.14447 0.00126 0.00000 -0.03209 -0.03185 -1.17631 D6 2.89936 0.00500 0.00000 0.01512 0.01561 2.91497 D7 -0.01010 0.00305 0.00000 -0.02628 -0.02633 -0.03643 D8 2.03598 -0.00208 0.00000 -0.00870 -0.00866 2.02732 D9 -0.20337 0.00166 0.00000 0.03851 0.03880 -0.16458 D10 -3.11283 -0.00029 0.00000 -0.00289 -0.00315 -3.11598 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.86441 -0.00337 0.00000 -0.00946 -0.00946 -0.87387 D13 1.65287 -0.00657 0.00000 -0.04809 -0.04759 1.60528 D14 -1.65287 0.00657 0.00000 0.04809 0.04759 -1.60528 D15 0.62431 0.00320 0.00000 0.03863 0.03813 0.66244 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.86441 0.00337 0.00000 0.00946 0.00946 0.87387 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.62431 -0.00320 0.00000 -0.03863 -0.03813 -0.66244 D20 1.14447 -0.00126 0.00000 0.03209 0.03185 1.17631 D21 -2.03598 0.00208 0.00000 0.00870 0.00866 -2.02732 D22 0.01010 -0.00305 0.00000 0.02628 0.02633 0.03643 D23 3.11283 0.00029 0.00000 0.00289 0.00315 3.11598 D24 -2.89936 -0.00500 0.00000 -0.01512 -0.01561 -2.91497 D25 0.20337 -0.00166 0.00000 -0.03851 -0.03880 0.16458 D26 -0.05907 0.00346 0.00000 -0.04593 -0.04609 -0.10516 D27 2.75136 0.00792 0.00000 0.01854 0.01896 2.77032 D28 3.12149 0.00011 0.00000 -0.02244 -0.02278 3.09870 D29 -0.35127 0.00457 0.00000 0.04203 0.04227 -0.30900 D30 1.37916 -0.00783 0.00000 0.03313 0.03290 1.41207 D31 -1.80139 -0.00448 0.00000 0.00964 0.00960 -1.79179 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.95070 0.00170 0.00000 0.00067 0.00087 0.95157 D34 -1.28477 -0.00021 0.00000 0.03719 0.03656 -1.24821 D35 1.28477 0.00021 0.00000 -0.03719 -0.03656 1.24821 D36 -0.90613 0.00191 0.00000 -0.03652 -0.03569 -0.94182 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.95070 -0.00170 0.00000 -0.00067 -0.00087 -0.95157 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.90613 -0.00191 0.00000 0.03652 0.03569 0.94182 D41 -1.37916 0.00783 0.00000 -0.03313 -0.03290 -1.41207 D42 1.80139 0.00448 0.00000 -0.00964 -0.00960 1.79179 Item Value Threshold Converged? Maximum Force 0.032534 0.000450 NO RMS Force 0.004793 0.000300 NO Maximum Displacement 0.085552 0.001800 NO RMS Displacement 0.034313 0.001200 NO Predicted change in Energy= 4.796730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677277 0.171450 -0.115813 2 6 0 -1.166555 -0.418428 1.024893 3 6 0 -0.628685 0.211247 2.129191 4 6 0 0.628685 -0.211247 -2.129191 5 6 0 1.166555 0.418428 -1.024893 6 6 0 1.677277 -0.171450 0.115813 7 1 0 -2.361642 -0.361735 -0.748500 8 1 0 -1.243904 -1.492956 1.084796 9 1 0 1.243904 1.492956 -1.084796 10 1 0 1.618720 -1.229587 0.297322 11 1 0 2.361642 0.361735 0.748500 12 1 0 -1.618720 1.229587 -0.297322 13 1 0 -0.472827 -0.376801 3.014305 14 1 0 -0.519365 1.276778 2.203447 15 1 0 0.519365 -1.276778 -2.203447 16 1 0 0.472827 0.376801 -3.014305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382029 0.000000 3 C 2.478139 1.380315 0.000000 4 C 3.085062 3.635115 4.460190 0.000000 5 C 2.995798 3.216420 3.635115 1.380315 0.000000 6 C 3.379980 2.995798 3.085062 2.478139 1.382029 7 H 1.073748 2.139245 3.407719 3.297122 3.623979 8 H 2.097504 1.078972 2.091306 3.934347 3.730214 9 H 3.349418 3.730214 3.934347 2.091306 1.078972 10 H 3.605161 2.990836 3.237681 2.811610 2.160709 11 H 4.134744 3.623979 3.297122 3.407719 2.139245 12 H 1.075188 2.160709 2.811610 3.237681 2.990836 13 H 3.398370 2.107309 1.074021 5.262726 4.431150 14 H 2.818063 2.163693 1.073695 4.722710 3.741828 15 H 3.358693 3.741828 4.722710 1.073695 2.163693 16 H 3.614744 4.431150 5.262726 1.074021 2.107309 6 7 8 9 10 6 C 0.000000 7 H 4.134744 0.000000 8 H 3.349418 2.426927 0.000000 9 H 2.097504 4.068530 4.451066 0.000000 10 H 1.075188 4.205971 2.980620 3.076196 0.000000 11 H 1.073748 5.007377 4.068530 2.426927 1.813230 12 H 3.605161 1.813230 3.076196 2.980620 4.108791 13 H 3.614744 4.210291 2.358679 4.821389 3.533244 14 H 3.358693 3.846128 3.073721 3.737432 3.806125 15 H 2.818063 3.354754 3.737432 3.073721 2.732152 16 H 3.398370 3.703178 4.821389 2.358679 3.854923 11 12 13 14 15 11 H 0.000000 12 H 4.205971 0.000000 13 H 3.703178 3.854923 0.000000 14 H 3.354754 2.732152 1.842276 0.000000 15 H 3.846128 3.806125 5.386960 5.198108 0.000000 16 H 4.210291 3.533244 6.148685 5.386960 1.842276 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677277 0.171450 -0.115813 2 6 0 -1.166555 -0.418428 1.024893 3 6 0 -0.628685 0.211247 2.129191 4 6 0 0.628685 -0.211247 -2.129191 5 6 0 1.166555 0.418428 -1.024893 6 6 0 1.677277 -0.171450 0.115813 7 1 0 -2.361642 -0.361735 -0.748500 8 1 0 -1.243904 -1.492956 1.084796 9 1 0 1.243904 1.492956 -1.084796 10 1 0 1.618720 -1.229587 0.297322 11 1 0 2.361642 0.361735 0.748500 12 1 0 -1.618720 1.229587 -0.297322 13 1 0 -0.472827 -0.376801 3.014305 14 1 0 -0.519365 1.276778 2.203447 15 1 0 0.519365 -1.276778 -2.203447 16 1 0 0.472827 0.376801 -3.014305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8879035 2.2196701 1.7046871 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 210.4285194344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.523899603 A.U. after 10 cycles Convg = 0.9913D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002849046 -0.001594286 -0.008690311 2 6 -0.016359747 0.005705863 -0.001433846 3 6 0.015063831 -0.009730168 -0.027460175 4 6 -0.015063831 0.009730168 0.027460175 5 6 0.016359747 -0.005705863 0.001433846 6 6 -0.002849046 0.001594286 0.008690311 7 1 0.005268526 -0.002520442 -0.000955406 8 1 -0.003433354 0.001977881 0.001596885 9 1 0.003433354 -0.001977881 -0.001596885 10 1 0.000370002 0.001499332 -0.005085455 11 1 -0.005268526 0.002520442 0.000955406 12 1 -0.000370002 -0.001499332 0.005085455 13 1 0.008006295 0.003433596 -0.000720434 14 1 -0.002249195 -0.001852196 -0.001357586 15 1 0.002249195 0.001852196 0.001357586 16 1 -0.008006295 -0.003433596 0.000720434 ------------------------------------------------------------------- Cartesian Forces: Max 0.027460175 RMS 0.008247101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031157882 RMS 0.004360984 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 --- -0.00179 0.00472 0.01126 0.01791 0.02028 Eigenvalues --- 0.02105 0.02245 0.02353 0.02795 0.03065 Eigenvalues --- 0.03124 0.03261 0.03831 0.04167 0.06120 Eigenvalues --- 0.07097 0.08538 0.09628 0.10051 0.11327 Eigenvalues --- 0.11741 0.12176 0.13679 0.14062 0.15970 Eigenvalues --- 0.15981 0.17220 0.21808 0.34360 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34758 0.44189 0.46834 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D41 D30 D26 1 0.82288 0.29450 -0.14938 0.14938 -0.14680 D3 A30 A26 D7 D22 1 0.14680 -0.12191 -0.12191 -0.09792 0.09792 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03815 -0.00389 -0.03241 -0.00179 2 R2 0.00436 -0.00192 0.00000 0.00472 3 R3 0.00367 0.00156 0.00000 0.01126 4 R4 -0.03801 0.00267 0.01045 0.01791 5 R5 0.00160 0.00095 0.00000 0.02028 6 R6 0.61911 0.82288 0.00735 0.02105 7 R7 0.00046 -0.00081 0.01111 0.02245 8 R8 0.00101 0.00147 0.00000 0.02353 9 R9 -0.03801 0.00267 0.00562 0.02795 10 R10 0.00101 0.00147 0.00000 0.03065 11 R11 0.00046 -0.00081 -0.00544 0.03124 12 R12 0.03815 -0.00389 0.00000 0.03261 13 R13 0.00160 0.00095 -0.00487 0.03831 14 R14 0.00367 0.00156 0.00000 0.04167 15 R15 0.00436 -0.00192 0.00000 0.06120 16 R16 -0.65581 0.29450 -0.00524 0.07097 17 A1 -0.00462 0.00674 -0.00447 0.08538 18 A2 0.00097 -0.00121 0.00000 0.09628 19 A3 -0.01728 0.01982 0.00000 0.10051 20 A4 -0.02103 -0.00370 -0.00361 0.11327 21 A5 0.00423 0.00374 0.00000 0.11741 22 A6 0.01688 -0.00374 -0.00457 0.12176 23 A7 -0.07377 -0.02715 -0.00571 0.13679 24 A8 -0.00094 -0.00788 0.00000 0.14062 25 A9 0.00131 0.00089 0.00000 0.15970 26 A10 0.02443 -0.04824 -0.00031 0.15981 27 A11 -0.00072 0.00842 0.00000 0.17220 28 A12 0.00771 0.01912 0.00772 0.21808 29 A13 -0.07377 -0.02715 -0.00409 0.34360 30 A14 -0.00072 0.00842 0.00009 0.34436 31 A15 0.02443 -0.04824 0.00000 0.34436 32 A16 0.00131 0.00089 0.00000 0.34436 33 A17 -0.00094 -0.00788 0.00000 0.34441 34 A18 0.00771 0.01912 0.00000 0.34441 35 A19 -0.02103 -0.00370 0.00017 0.34441 36 A20 0.01688 -0.00374 0.00130 0.34519 37 A21 0.00423 0.00374 0.00000 0.34598 38 A22 0.00097 -0.00121 -0.00399 0.34758 39 A23 -0.00462 0.00674 0.00265 0.44189 40 A24 -0.01728 0.01982 0.00606 0.46834 41 A25 0.10541 0.06567 0.00000 0.49072 42 A26 -0.03517 -0.12191 0.00000 0.49072 43 A27 0.01122 -0.03689 0.000001000.00000 44 A28 0.10541 0.06567 0.000001000.00000 45 A29 0.01122 -0.03689 0.000001000.00000 46 A30 -0.03517 -0.12191 0.000001000.00000 47 D1 0.08344 0.02708 0.000001000.00000 48 D2 0.08590 -0.04832 0.000001000.00000 49 D3 -0.01552 0.14680 0.000001000.00000 50 D4 -0.01306 0.07140 0.000001000.00000 51 D5 0.08474 -0.08032 0.000001000.00000 52 D6 0.04632 -0.02074 0.000001000.00000 53 D7 -0.00451 -0.09792 0.000001000.00000 54 D8 0.08266 -0.00542 0.000001000.00000 55 D9 0.04425 0.05415 0.000001000.00000 56 D10 -0.00658 -0.02302 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.05016 0.00903 0.000001000.00000 59 D13 0.09984 -0.00794 0.000001000.00000 60 D14 -0.09984 0.00794 0.000001000.00000 61 D15 -0.04968 0.01697 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.05016 -0.00903 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.04968 -0.01697 0.000001000.00000 66 D20 -0.08474 0.08032 0.000001000.00000 67 D21 -0.08266 0.00542 0.000001000.00000 68 D22 0.00451 0.09792 0.000001000.00000 69 D23 0.00658 0.02302 0.000001000.00000 70 D24 -0.04632 0.02074 0.000001000.00000 71 D25 -0.04425 -0.05415 0.000001000.00000 72 D26 0.01552 -0.14680 0.000001000.00000 73 D27 -0.08344 -0.02708 0.000001000.00000 74 D28 0.01306 -0.07140 0.000001000.00000 75 D29 -0.08590 0.04832 0.000001000.00000 76 D30 0.08431 0.14938 0.000001000.00000 77 D31 0.08677 0.07398 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03787 -0.00091 0.000001000.00000 80 D34 0.07399 0.08774 0.000001000.00000 81 D35 -0.07399 -0.08774 0.000001000.00000 82 D36 -0.03612 -0.08864 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03787 0.00091 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03612 0.08864 0.000001000.00000 87 D41 -0.08431 -0.14938 0.000001000.00000 88 D42 -0.08677 -0.07398 0.000001000.00000 RFO step: Lambda0=3.152449718D-02 Lambda=-1.22091162D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.03394862 RMS(Int)= 0.00071266 Iteration 2 RMS(Cart)= 0.00056581 RMS(Int)= 0.00040881 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00040881 ClnCor: largest displacement from symmetrization is 2.44D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00166 0.00000 -0.00229 -0.00270 2.60895 R2 2.02909 -0.00154 0.00000 -0.00247 -0.00247 2.02662 R3 2.03181 -0.00235 0.00000 -0.00102 -0.00102 2.03079 R4 2.60842 0.00413 0.00000 0.00190 0.00154 2.60995 R5 2.03896 -0.00163 0.00000 -0.00046 -0.00046 2.03850 R6 8.42854 -0.03116 0.00000 0.17506 0.17533 8.60386 R7 2.02960 -0.00131 0.00000 -0.00202 -0.00202 2.02759 R8 2.02899 -0.00216 0.00000 -0.00076 -0.00076 2.02823 R9 2.60842 0.00413 0.00000 0.00190 0.00154 2.60995 R10 2.02899 -0.00216 0.00000 -0.00076 -0.00076 2.02823 R11 2.02960 -0.00131 0.00000 -0.00202 -0.00202 2.02759 R12 2.61166 -0.00166 0.00000 -0.00229 -0.00270 2.60895 R13 2.03896 -0.00163 0.00000 -0.00046 -0.00046 2.03850 R14 2.03181 -0.00235 0.00000 -0.00102 -0.00102 2.03079 R15 2.02909 -0.00154 0.00000 -0.00247 -0.00247 2.02662 R16 6.38724 -0.00297 0.00000 0.14117 0.14144 6.52867 A1 2.10590 0.00162 0.00000 0.00955 0.00985 2.11575 A2 2.14036 -0.00285 0.00000 -0.00544 -0.00584 2.13452 A3 2.00858 0.00189 0.00000 0.01039 0.00874 2.01732 A4 2.22639 0.00406 0.00000 0.00315 0.00293 2.22932 A5 2.03130 -0.00205 0.00000 -0.00125 -0.00117 2.03013 A6 2.02397 -0.00184 0.00000 -0.00256 -0.00248 2.02149 A7 0.79932 0.00077 0.00000 0.00083 0.00066 0.79998 A8 2.05567 0.00233 0.00000 0.01007 0.01045 2.06612 A9 2.15043 -0.00253 0.00000 -0.00701 -0.00728 2.14315 A10 2.33790 -0.00074 0.00000 -0.02945 -0.02949 2.30840 A11 1.70251 -0.00143 0.00000 -0.00253 -0.00277 1.69974 A12 2.06189 0.00038 0.00000 0.00387 0.00304 2.06493 A13 0.79932 0.00077 0.00000 0.00083 0.00066 0.79998 A14 1.70251 -0.00143 0.00000 -0.00253 -0.00277 1.69974 A15 2.33790 -0.00074 0.00000 -0.02945 -0.02949 2.30840 A16 2.15043 -0.00253 0.00000 -0.00701 -0.00728 2.14315 A17 2.05567 0.00233 0.00000 0.01007 0.01045 2.06612 A18 2.06189 0.00038 0.00000 0.00387 0.00304 2.06493 A19 2.22639 0.00406 0.00000 0.00315 0.00293 2.22932 A20 2.02397 -0.00184 0.00000 -0.00256 -0.00248 2.02149 A21 2.03130 -0.00205 0.00000 -0.00125 -0.00117 2.03013 A22 2.14036 -0.00285 0.00000 -0.00544 -0.00584 2.13452 A23 2.10590 0.00162 0.00000 0.00955 0.00985 2.11575 A24 2.00858 0.00189 0.00000 0.01039 0.00874 2.01732 A25 1.08532 -0.00377 0.00000 0.01068 0.01050 1.09583 A26 2.24282 0.00147 0.00000 -0.05082 -0.05085 2.19197 A27 1.62819 -0.00162 0.00000 -0.01572 -0.01611 1.61208 A28 1.08532 -0.00377 0.00000 0.01068 0.01050 1.09583 A29 1.62819 -0.00162 0.00000 -0.01572 -0.01611 1.61208 A30 2.24282 0.00147 0.00000 -0.05082 -0.05085 2.19197 D1 -2.77032 -0.00725 0.00000 -0.02928 -0.02968 -2.80000 D2 0.30900 -0.00380 0.00000 -0.04286 -0.04307 0.26593 D3 0.10516 -0.00391 0.00000 0.03910 0.03926 0.14442 D4 -3.09870 -0.00047 0.00000 0.02552 0.02586 -3.07284 D5 -1.17631 0.00156 0.00000 -0.02625 -0.02600 -1.20232 D6 2.91497 0.00454 0.00000 0.02314 0.02363 2.93860 D7 -0.03643 0.00333 0.00000 -0.02026 -0.02033 -0.05676 D8 2.02732 -0.00187 0.00000 -0.01275 -0.01270 2.01462 D9 -0.16458 0.00111 0.00000 0.03663 0.03693 -0.12764 D10 -3.11598 -0.00010 0.00000 -0.00677 -0.00703 -3.12301 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.87387 -0.00272 0.00000 -0.00837 -0.00838 -0.88225 D13 1.60528 -0.00550 0.00000 -0.04773 -0.04720 1.55807 D14 -1.60528 0.00550 0.00000 0.04773 0.04720 -1.55807 D15 0.66244 0.00278 0.00000 0.03936 0.03883 0.70127 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.87387 0.00272 0.00000 0.00837 0.00838 0.88225 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.66244 -0.00278 0.00000 -0.03936 -0.03883 -0.70127 D20 1.17631 -0.00156 0.00000 0.02625 0.02600 1.20232 D21 -2.02732 0.00187 0.00000 0.01275 0.01270 -2.01462 D22 0.03643 -0.00333 0.00000 0.02026 0.02033 0.05676 D23 3.11598 0.00010 0.00000 0.00677 0.00703 3.12301 D24 -2.91497 -0.00454 0.00000 -0.02314 -0.02363 -2.93860 D25 0.16458 -0.00111 0.00000 -0.03663 -0.03693 0.12764 D26 -0.10516 0.00391 0.00000 -0.03910 -0.03926 -0.14442 D27 2.77032 0.00725 0.00000 0.02928 0.02968 2.80000 D28 3.09870 0.00047 0.00000 -0.02552 -0.02586 3.07284 D29 -0.30900 0.00380 0.00000 0.04286 0.04307 -0.26593 D30 1.41207 -0.00715 0.00000 0.02979 0.02957 1.44164 D31 -1.79179 -0.00370 0.00000 0.01621 0.01618 -1.77562 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.95157 0.00120 0.00000 0.00009 0.00035 0.95192 D34 -1.24821 -0.00081 0.00000 0.03435 0.03368 -1.21453 D35 1.24821 0.00081 0.00000 -0.03435 -0.03368 1.21453 D36 -0.94182 0.00201 0.00000 -0.03426 -0.03333 -0.97515 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.95157 -0.00120 0.00000 -0.00009 -0.00035 -0.95192 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.94182 -0.00201 0.00000 0.03426 0.03333 0.97515 D41 -1.41207 0.00715 0.00000 -0.02979 -0.02957 -1.44164 D42 1.79179 0.00370 0.00000 -0.01621 -0.01618 1.77562 Item Value Threshold Converged? Maximum Force 0.031158 0.000450 NO RMS Force 0.004361 0.000300 NO Maximum Displacement 0.083698 0.001800 NO RMS Displacement 0.033860 0.001200 NO Predicted change in Energy= 5.363211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716158 0.178997 -0.081948 2 6 0 -1.196375 -0.410976 1.052869 3 6 0 -0.669185 0.215319 2.165227 4 6 0 0.669185 -0.215319 -2.165227 5 6 0 1.196375 0.410976 -1.052869 6 6 0 1.716158 -0.178997 0.081948 7 1 0 -2.369263 -0.360495 -0.739617 8 1 0 -1.267035 -1.485965 1.108198 9 1 0 1.267035 1.485965 -1.108198 10 1 0 1.641871 -1.235254 0.265437 11 1 0 2.369263 0.360495 0.739617 12 1 0 -1.641871 1.235254 -0.265437 13 1 0 -0.479957 -0.374881 3.041061 14 1 0 -0.563656 1.281002 2.236967 15 1 0 0.563656 -1.281002 -2.236967 16 1 0 0.479957 0.374881 -3.041061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380598 0.000000 3 C 2.479368 1.381129 0.000000 4 C 3.191458 3.724881 4.552969 0.000000 5 C 3.078855 3.291655 3.724881 1.381129 0.000000 6 C 3.454824 3.078855 3.191458 2.479368 1.380598 7 H 1.072440 2.142713 3.414666 3.359406 3.661566 8 H 2.095294 1.078729 2.090240 4.009839 3.786421 9 H 3.414791 3.786421 4.009839 2.090240 1.078729 10 H 3.660210 3.058614 3.324808 2.809718 2.155568 11 H 4.171159 3.661566 3.359406 3.414666 2.142713 12 H 1.074647 2.155568 2.809718 3.324808 3.058614 13 H 3.404138 2.113638 1.072953 5.333987 4.493097 14 H 2.814256 2.159910 1.073295 4.810217 3.831146 15 H 3.460240 3.831146 4.810217 1.073295 2.159910 16 H 3.690209 4.493097 5.333987 1.072953 2.113638 6 7 8 9 10 6 C 0.000000 7 H 4.171159 0.000000 8 H 3.414791 2.428170 0.000000 9 H 2.095294 4.094866 4.490690 0.000000 10 H 1.074647 4.226645 3.038887 3.071223 0.000000 11 H 1.072440 5.016132 4.094866 2.428170 1.816690 12 H 3.660210 1.816690 3.071223 3.038887 4.143452 13 H 3.690209 4.226489 2.364309 4.871455 3.598121 14 H 3.460240 3.848998 3.070011 3.818845 3.883661 15 H 2.814256 3.419269 3.818845 3.070011 2.725191 16 H 3.404138 3.735702 4.871455 2.364309 3.856878 11 12 13 14 15 11 H 0.000000 12 H 4.226645 0.000000 13 H 3.735702 3.856878 0.000000 14 H 3.419269 2.725191 1.842693 0.000000 15 H 3.848998 3.883661 5.455984 5.277384 0.000000 16 H 4.226489 3.598121 6.202884 5.455984 1.842693 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716158 0.178997 -0.081948 2 6 0 -1.196375 -0.410976 1.052869 3 6 0 -0.669185 0.215319 2.165227 4 6 0 0.669185 -0.215319 -2.165227 5 6 0 1.196375 0.410976 -1.052869 6 6 0 1.716158 -0.178997 0.081948 7 1 0 -2.369263 -0.360495 -0.739617 8 1 0 -1.267035 -1.485965 1.108198 9 1 0 1.267035 1.485965 -1.108198 10 1 0 1.641871 -1.235254 0.265437 11 1 0 2.369263 0.360495 0.739617 12 1 0 -1.641871 1.235254 -0.265437 13 1 0 -0.479957 -0.374881 3.041061 14 1 0 -0.563656 1.281002 2.236967 15 1 0 0.563656 -1.281002 -2.236967 16 1 0 0.479957 0.374881 -3.041061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8686101 2.1110084 1.6374953 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 208.5799051430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.518586583 A.U. after 10 cycles Convg = 0.9921D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006313013 -0.000194912 -0.008803546 2 6 -0.016124446 0.003270350 0.000709437 3 6 0.016268317 -0.008424120 -0.028680715 4 6 -0.016268317 0.008424120 0.028680715 5 6 0.016124446 -0.003270350 -0.000709437 6 6 -0.006313013 0.000194912 0.008803546 7 1 0.004166495 -0.002518058 -0.000418150 8 1 -0.003051402 0.001581867 0.001386500 9 1 0.003051402 -0.001581867 -0.001386500 10 1 0.001665990 0.000960299 -0.004632803 11 1 -0.004166495 0.002518058 0.000418150 12 1 -0.001665990 -0.000960299 0.004632803 13 1 0.006257649 0.003052586 -0.000381691 14 1 -0.002328917 -0.001370208 -0.000473019 15 1 0.002328917 0.001370208 0.000473019 16 1 -0.006257649 -0.003052586 0.000381691 ------------------------------------------------------------------- Cartesian Forces: Max 0.028680715 RMS 0.008330958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029778056 RMS 0.003985146 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 10 11 12 13 Eigenvalues --- -0.00286 0.00463 0.01156 0.01790 0.02149 Eigenvalues --- 0.02193 0.02225 0.02355 0.02820 0.03158 Eigenvalues --- 0.03282 0.03393 0.03879 0.04378 0.06035 Eigenvalues --- 0.07081 0.08626 0.09500 0.09979 0.11304 Eigenvalues --- 0.11718 0.12115 0.13691 0.14051 0.15957 Eigenvalues --- 0.15969 0.17225 0.21766 0.34361 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34755 0.44526 0.46899 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 D41 D30 A30 1 0.82436 0.34332 -0.13968 0.13968 -0.13628 A26 D26 D3 D42 D31 1 -0.13628 -0.11985 0.11985 -0.07997 0.07997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03811 -0.00402 -0.03074 -0.00286 2 R2 0.00453 -0.00088 0.00000 0.00463 3 R3 0.00374 0.00074 0.00000 0.01156 4 R4 -0.03797 0.00069 0.01147 0.01790 5 R5 0.00164 0.00012 0.00000 0.02149 6 R6 0.60725 0.82436 0.01101 0.02193 7 R7 0.00060 -0.00016 0.00377 0.02225 8 R8 0.00106 0.00145 0.00000 0.02355 9 R9 -0.03797 0.00069 0.00475 0.02820 10 R10 0.00106 0.00145 0.00000 0.03158 11 R11 0.00060 -0.00016 0.00338 0.03282 12 R12 0.03811 -0.00402 0.00000 0.03393 13 R13 0.00164 0.00012 -0.00527 0.03879 14 R14 0.00374 0.00074 0.00000 0.04378 15 R15 0.00453 -0.00088 0.00000 0.06035 16 R16 -0.66476 0.34332 -0.00366 0.07081 17 A1 -0.00078 0.00220 -0.00420 0.08626 18 A2 0.00272 -0.00117 0.00000 0.09500 19 A3 -0.01819 0.01729 0.00000 0.09979 20 A4 -0.02135 -0.00662 -0.00262 0.11304 21 A5 0.00410 0.00422 0.00000 0.11718 22 A6 0.01741 -0.00116 -0.00288 0.12115 23 A7 -0.07560 -0.02126 -0.00333 0.13691 24 A8 -0.00408 -0.00835 0.00000 0.14051 25 A9 0.00169 0.00120 0.00000 0.15957 26 A10 0.02856 -0.05260 -0.00013 0.15969 27 A11 -0.00043 0.01563 0.00000 0.17225 28 A12 0.00825 0.01501 0.00505 0.21766 29 A13 -0.07560 -0.02126 -0.00285 0.34361 30 A14 -0.00043 0.01563 0.00005 0.34436 31 A15 0.02856 -0.05260 0.00000 0.34436 32 A16 0.00169 0.00120 0.00000 0.34436 33 A17 -0.00408 -0.00835 0.00000 0.34441 34 A18 0.00825 0.01501 0.00000 0.34441 35 A19 -0.02135 -0.00662 0.00021 0.34441 36 A20 0.01741 -0.00116 0.00106 0.34519 37 A21 0.00410 0.00422 0.00000 0.34598 38 A22 0.00272 -0.00117 -0.00317 0.34755 39 A23 -0.00078 0.00220 0.00196 0.44526 40 A24 -0.01819 0.01729 0.00423 0.46899 41 A25 0.10639 0.06616 0.00000 0.49072 42 A26 -0.03422 -0.13628 0.00000 0.49072 43 A27 0.01217 -0.02462 0.000001000.00000 44 A28 0.10639 0.06616 0.000001000.00000 45 A29 0.01217 -0.02462 0.000001000.00000 46 A30 -0.03422 -0.13628 0.000001000.00000 47 D1 0.08593 0.00326 0.000001000.00000 48 D2 0.08942 -0.05645 0.000001000.00000 49 D3 -0.01782 0.11985 0.000001000.00000 50 D4 -0.01432 0.06014 0.000001000.00000 51 D5 0.08697 -0.07663 0.000001000.00000 52 D6 0.04521 -0.00966 0.000001000.00000 53 D7 -0.00281 -0.07442 0.000001000.00000 54 D8 0.08398 -0.01737 0.000001000.00000 55 D9 0.04222 0.04960 0.000001000.00000 56 D10 -0.00581 -0.01517 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.05080 -0.00274 0.000001000.00000 59 D13 0.10194 -0.01758 0.000001000.00000 60 D14 -0.10194 0.01758 0.000001000.00000 61 D15 -0.05114 0.01485 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.05080 0.00274 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05114 -0.01485 0.000001000.00000 66 D20 -0.08697 0.07663 0.000001000.00000 67 D21 -0.08398 0.01737 0.000001000.00000 68 D22 0.00281 0.07442 0.000001000.00000 69 D23 0.00581 0.01517 0.000001000.00000 70 D24 -0.04521 0.00966 0.000001000.00000 71 D25 -0.04222 -0.04960 0.000001000.00000 72 D26 0.01782 -0.11985 0.000001000.00000 73 D27 -0.08593 -0.00326 0.000001000.00000 74 D28 0.01432 -0.06014 0.000001000.00000 75 D29 -0.08942 0.05645 0.000001000.00000 76 D30 0.08225 0.13968 0.000001000.00000 77 D31 0.08575 0.07997 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03772 0.00742 0.000001000.00000 80 D34 0.06956 0.07912 0.000001000.00000 81 D35 -0.06956 -0.07912 0.000001000.00000 82 D36 -0.03184 -0.07170 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03772 -0.00742 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03184 0.07170 0.000001000.00000 87 D41 -0.08225 -0.13968 0.000001000.00000 88 D42 -0.08575 -0.07997 0.000001000.00000 RFO step: Lambda0=2.933861954D-02 Lambda=-1.08550593D-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)= 0.03758298 RMS(Int)= 0.00065676 Iteration 2 RMS(Cart)= 0.00060093 RMS(Int)= 0.00033766 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00033766 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60895 -0.00108 0.00000 -0.00159 -0.00197 2.60698 R2 2.02662 -0.00101 0.00000 -0.00165 -0.00165 2.02497 R3 2.03079 -0.00185 0.00000 -0.00100 -0.00100 2.02979 R4 2.60995 0.00294 0.00000 0.00070 0.00037 2.61032 R5 2.03850 -0.00131 0.00000 -0.00061 -0.00061 2.03789 R6 8.60386 -0.02978 0.00000 0.17065 0.17088 8.77474 R7 2.02759 -0.00089 0.00000 -0.00143 -0.00143 2.02616 R8 2.02823 -0.00162 0.00000 -0.00043 -0.00043 2.02780 R9 2.60995 0.00294 0.00000 0.00070 0.00037 2.61032 R10 2.02823 -0.00162 0.00000 -0.00043 -0.00043 2.02780 R11 2.02759 -0.00089 0.00000 -0.00143 -0.00143 2.02616 R12 2.60895 -0.00108 0.00000 -0.00159 -0.00197 2.60698 R13 2.03850 -0.00131 0.00000 -0.00061 -0.00061 2.03789 R14 2.03079 -0.00185 0.00000 -0.00100 -0.00100 2.02979 R15 2.02662 -0.00101 0.00000 -0.00165 -0.00165 2.02497 R16 6.52867 -0.00344 0.00000 0.16385 0.16411 6.69278 A1 2.11575 0.00082 0.00000 0.00554 0.00575 2.12150 A2 2.13452 -0.00196 0.00000 -0.00486 -0.00519 2.12933 A3 2.01732 0.00142 0.00000 0.00869 0.00748 2.02480 A4 2.22932 0.00285 0.00000 0.00126 0.00108 2.23040 A5 2.03013 -0.00147 0.00000 -0.00065 -0.00055 2.02957 A6 2.02149 -0.00117 0.00000 -0.00094 -0.00085 2.02063 A7 0.79998 0.00113 0.00000 0.00460 0.00438 0.80436 A8 2.06612 0.00179 0.00000 0.00911 0.00963 2.07574 A9 2.14315 -0.00174 0.00000 -0.00644 -0.00669 2.13647 A10 2.30840 -0.00055 0.00000 -0.03053 -0.03057 2.27783 A11 1.69974 -0.00100 0.00000 0.00207 0.00197 1.70170 A12 2.06493 -0.00001 0.00000 0.00128 0.00063 2.06556 A13 0.79998 0.00113 0.00000 0.00460 0.00438 0.80436 A14 1.69974 -0.00100 0.00000 0.00207 0.00197 1.70170 A15 2.30840 -0.00055 0.00000 -0.03053 -0.03057 2.27783 A16 2.14315 -0.00174 0.00000 -0.00644 -0.00669 2.13647 A17 2.06612 0.00179 0.00000 0.00911 0.00963 2.07574 A18 2.06493 -0.00001 0.00000 0.00128 0.00063 2.06556 A19 2.22932 0.00285 0.00000 0.00126 0.00108 2.23040 A20 2.02149 -0.00117 0.00000 -0.00094 -0.00085 2.02063 A21 2.03013 -0.00147 0.00000 -0.00065 -0.00055 2.02957 A22 2.13452 -0.00196 0.00000 -0.00486 -0.00519 2.12933 A23 2.11575 0.00082 0.00000 0.00554 0.00575 2.12150 A24 2.01732 0.00142 0.00000 0.00869 0.00748 2.02480 A25 1.09583 -0.00320 0.00000 0.01066 0.01036 1.10618 A26 2.19197 0.00145 0.00000 -0.05427 -0.05419 2.13778 A27 1.61208 -0.00066 0.00000 -0.00689 -0.00707 1.60501 A28 1.09583 -0.00320 0.00000 0.01066 0.01036 1.10618 A29 1.61208 -0.00066 0.00000 -0.00689 -0.00707 1.60501 A30 2.19197 0.00145 0.00000 -0.05427 -0.05419 2.13778 D1 -2.80000 -0.00628 0.00000 -0.03704 -0.03737 -2.83737 D2 0.26593 -0.00294 0.00000 -0.04256 -0.04271 0.22322 D3 0.14442 -0.00438 0.00000 0.02263 0.02273 0.16714 D4 -3.07284 -0.00104 0.00000 0.01710 0.01739 -3.05545 D5 -1.20232 0.00168 0.00000 -0.02471 -0.02445 -1.22676 D6 2.93860 0.00387 0.00000 0.02513 0.02559 2.96419 D7 -0.05676 0.00353 0.00000 -0.00696 -0.00702 -0.06379 D8 2.01462 -0.00163 0.00000 -0.01922 -0.01914 1.99548 D9 -0.12764 0.00056 0.00000 0.03062 0.03089 -0.09675 D10 -3.12301 0.00022 0.00000 -0.00147 -0.00172 -3.12473 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.88225 -0.00222 0.00000 -0.01514 -0.01511 -0.89736 D13 1.55807 -0.00451 0.00000 -0.04852 -0.04798 1.51009 D14 -1.55807 0.00451 0.00000 0.04852 0.04798 -1.51009 D15 0.70127 0.00228 0.00000 0.03339 0.03287 0.73415 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.88225 0.00222 0.00000 0.01514 0.01511 0.89736 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.70127 -0.00228 0.00000 -0.03339 -0.03287 -0.73415 D20 1.20232 -0.00168 0.00000 0.02471 0.02445 1.22676 D21 -2.01462 0.00163 0.00000 0.01922 0.01914 -1.99548 D22 0.05676 -0.00353 0.00000 0.00696 0.00702 0.06379 D23 3.12301 -0.00022 0.00000 0.00147 0.00172 3.12473 D24 -2.93860 -0.00387 0.00000 -0.02513 -0.02559 -2.96419 D25 0.12764 -0.00056 0.00000 -0.03062 -0.03089 0.09675 D26 -0.14442 0.00438 0.00000 -0.02263 -0.02273 -0.16714 D27 2.80000 0.00628 0.00000 0.03704 0.03737 2.83737 D28 3.07284 0.00104 0.00000 -0.01710 -0.01739 3.05545 D29 -0.26593 0.00294 0.00000 0.04256 0.04271 -0.22322 D30 1.44164 -0.00647 0.00000 0.02511 0.02488 1.46652 D31 -1.77562 -0.00313 0.00000 0.01958 0.01955 -1.75607 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.95192 0.00088 0.00000 0.00489 0.00508 0.95700 D34 -1.21453 -0.00121 0.00000 0.02842 0.02790 -1.18663 D35 1.21453 0.00121 0.00000 -0.02842 -0.02790 1.18663 D36 -0.97515 0.00209 0.00000 -0.02353 -0.02282 -0.99797 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.95192 -0.00088 0.00000 -0.00489 -0.00508 -0.95700 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.97515 -0.00209 0.00000 0.02353 0.02282 0.99797 D41 -1.44164 0.00647 0.00000 -0.02511 -0.02488 -1.46652 D42 1.77562 0.00313 0.00000 -0.01958 -0.01955 1.75607 Item Value Threshold Converged? Maximum Force 0.029778 0.000450 NO RMS Force 0.003985 0.000300 NO Maximum Displacement 0.096406 0.001800 NO RMS Displacement 0.037478 0.001200 NO Predicted change in Energy= 5.162938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760093 0.189135 -0.046395 2 6 0 -1.231519 -0.402737 1.082085 3 6 0 -0.710250 0.220104 2.199403 4 6 0 0.710250 -0.220104 -2.199403 5 6 0 1.231519 0.402737 -1.082085 6 6 0 1.760093 -0.189135 0.046395 7 1 0 -2.379916 -0.357672 -0.728364 8 1 0 -1.293286 -1.478270 1.130744 9 1 0 1.293286 1.478270 -1.130744 10 1 0 1.678856 -1.244911 0.226575 11 1 0 2.379916 0.357672 0.728364 12 1 0 -1.678856 1.244911 -0.226575 13 1 0 -0.486988 -0.370711 3.065833 14 1 0 -0.614672 1.286476 2.271411 15 1 0 0.614672 -1.286476 -2.271411 16 1 0 0.486988 0.370711 -3.065833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379555 0.000000 3 C 2.479262 1.381323 0.000000 4 C 3.302349 3.817326 4.643392 0.000000 5 C 3.173014 3.376237 3.817326 1.381323 0.000000 6 C 3.541667 3.173014 3.302349 2.479262 1.379555 7 H 1.071569 2.144428 3.419565 3.425201 3.707533 8 H 2.093754 1.078403 2.089602 4.084974 3.848304 9 H 3.487235 3.848304 4.084974 2.089602 1.078403 10 H 3.735956 3.148243 3.427265 2.806028 2.151150 11 H 4.215249 3.707533 3.425201 3.419565 2.144428 12 H 1.074116 2.151150 2.806028 3.427265 3.148243 13 H 3.408840 2.119106 1.072198 5.401738 4.555954 14 H 2.808624 2.156024 1.073066 4.900344 3.928784 15 H 3.573182 3.928784 4.900344 1.073066 2.156024 16 H 3.768203 4.555954 5.401738 1.072198 2.119106 6 7 8 9 10 6 C 0.000000 7 H 4.215249 0.000000 8 H 3.487235 2.427505 0.000000 9 H 2.093754 4.126137 4.532749 0.000000 10 H 1.074116 4.262948 3.115383 3.067033 0.000000 11 H 1.071569 5.028893 4.126137 2.427505 1.819766 12 H 3.735956 1.819766 3.067033 3.115383 4.204615 13 H 3.768203 4.240198 2.370944 4.919285 3.676479 14 H 3.573182 3.849410 3.066832 3.905348 3.981149 15 H 2.808624 3.494457 3.905348 3.066832 2.715538 16 H 3.408840 3.770072 4.919285 2.370944 3.856259 11 12 13 14 15 11 H 0.000000 12 H 4.262948 0.000000 13 H 3.770072 3.856259 0.000000 14 H 3.494457 2.715538 1.842194 0.000000 15 H 3.849410 3.981149 5.526161 5.363636 0.000000 16 H 4.240198 3.676479 6.252654 5.526161 1.842194 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760093 0.189135 -0.046395 2 6 0 -1.231519 -0.402737 1.082085 3 6 0 -0.710250 0.220104 2.199403 4 6 0 0.710250 -0.220104 -2.199403 5 6 0 1.231519 0.402737 -1.082085 6 6 0 1.760093 -0.189135 0.046395 7 1 0 -2.379916 -0.357672 -0.728364 8 1 0 -1.293286 -1.478270 1.130744 9 1 0 1.293286 1.478270 -1.130744 10 1 0 1.678856 -1.244911 0.226575 11 1 0 2.379916 0.357672 0.728364 12 1 0 -1.678856 1.244911 -0.226575 13 1 0 -0.486988 -0.370711 3.065833 14 1 0 -0.614672 1.286476 2.271411 15 1 0 0.614672 -1.286476 -2.271411 16 1 0 0.486988 0.370711 -3.065833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8407546 2.0045027 1.5698630 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 206.6766670742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.513478087 A.U. after 10 cycles Convg = 0.9733D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008960134 0.000474297 -0.008603825 2 6 -0.015343272 0.001301659 0.002015085 3 6 0.016658257 -0.007000746 -0.028612138 4 6 -0.016658257 0.007000746 0.028612138 5 6 0.015343272 -0.001301659 -0.002015085 6 6 -0.008960134 -0.000474297 0.008603825 7 1 0.003182069 -0.002285137 -0.000008560 8 1 -0.002615849 0.001206879 0.001180829 9 1 0.002615849 -0.001206879 -0.001180829 10 1 0.002574210 0.000460297 -0.004085645 11 1 -0.003182069 0.002285137 0.000008560 12 1 -0.002574210 -0.000460297 0.004085645 13 1 0.004756750 0.002621207 -0.000183037 14 1 -0.002151760 -0.001016447 0.000135807 15 1 0.002151760 0.001016447 -0.000135807 16 1 -0.004756750 -0.002621207 0.000183037 ------------------------------------------------------------------- Cartesian Forces: Max 0.028612138 RMS 0.008227628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028205176 RMS 0.003660539 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 --- -0.00374 0.00454 0.01185 0.01737 0.02176 Eigenvalues --- 0.02271 0.02328 0.02355 0.02848 0.03273 Eigenvalues --- 0.03439 0.03505 0.03933 0.04582 0.05995 Eigenvalues --- 0.07034 0.08795 0.09395 0.09950 0.11266 Eigenvalues --- 0.11646 0.12013 0.13646 0.14003 0.15950 Eigenvalues --- 0.15963 0.17225 0.21730 0.34362 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34755 0.44866 0.46966 Eigenvalues --- 0.49072 0.490721000.000001000.000001000.00000 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: R6 R16 A30 A26 D41 1 0.82283 0.37543 -0.14793 -0.14793 -0.12954 D30 D26 D3 D42 D31 1 0.12954 -0.09180 0.09180 -0.08674 0.08674 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7883 Tangent TS vect // Eig F Eigenval 1 R1 0.03802 0.00632 0.01188 0.01737 2 R2 0.00459 -0.00052 0.00000 0.00454 3 R3 0.00376 -0.00001 0.00000 0.01185 4 R4 -0.03775 -0.01232 -0.02885 -0.00374 5 R5 0.00165 -0.00143 0.00899 0.02176 6 R6 0.59563 -0.34733 0.00000 0.02271 7 R7 0.00065 -0.00169 0.00362 0.02328 8 R8 0.00105 0.00131 0.00000 0.02355 9 R9 -0.03775 -0.01232 0.00455 0.02848 10 R10 0.00105 0.00131 0.00000 0.03273 11 R11 0.00065 -0.00169 0.00170 0.03439 12 R12 0.03802 0.00632 0.00000 0.03505 13 R13 0.00165 -0.00143 -0.00514 0.03933 14 R14 0.00376 -0.00001 0.00000 0.04582 15 R15 0.00459 -0.00052 0.00000 0.05995 16 R16 -0.67387 0.64363 -0.00243 0.07034 17 A1 0.00345 0.00016 -0.00407 0.08795 18 A2 0.00359 -0.00378 0.00000 0.09395 19 A3 -0.01876 0.00684 0.00000 0.09950 20 A4 -0.02130 0.00084 -0.00204 0.11266 21 A5 0.00399 -0.00177 0.00000 0.11646 22 A6 0.01749 0.00944 -0.00125 0.12013 23 A7 -0.07771 0.05697 -0.00144 0.13646 24 A8 -0.00725 0.05641 0.00000 0.14003 25 A9 0.00255 -0.01618 0.00000 0.15950 26 A10 0.03253 -0.08977 -0.00003 0.15963 27 A11 -0.00070 0.01219 0.00000 0.17225 28 A12 0.00908 -0.03442 0.00312 0.21730 29 A13 -0.07771 0.05697 -0.00194 0.34362 30 A14 -0.00070 0.01219 0.00002 0.34436 31 A15 0.03253 -0.08977 0.00000 0.34436 32 A16 0.00255 -0.01618 0.00000 0.34436 33 A17 -0.00725 0.05641 0.00000 0.34441 34 A18 0.00908 -0.03442 0.00000 0.34441 35 A19 -0.02130 0.00084 0.00013 0.34441 36 A20 0.01749 0.00944 0.00074 0.34519 37 A21 0.00399 -0.00177 0.00000 0.34598 38 A22 0.00359 -0.00378 -0.00237 0.34755 39 A23 0.00345 0.00016 0.00172 0.44866 40 A24 -0.01876 0.00684 0.00305 0.46966 41 A25 0.10700 -0.08721 0.00000 0.49072 42 A26 -0.03277 -0.02823 0.00000 0.49072 43 A27 0.01274 0.08044 0.000001000.00000 44 A28 0.10700 -0.08721 0.000001000.00000 45 A29 0.01274 0.08044 0.000001000.00000 46 A30 -0.03277 -0.02823 0.000001000.00000 47 D1 0.08828 -0.08707 0.000001000.00000 48 D2 0.09210 0.04661 0.000001000.00000 49 D3 -0.01888 -0.05749 0.000001000.00000 50 D4 -0.01505 0.07619 0.000001000.00000 51 D5 0.08851 -0.09985 0.000001000.00000 52 D6 0.04407 0.06492 0.000001000.00000 53 D7 -0.00217 0.00631 0.000001000.00000 54 D8 0.08522 -0.23250 0.000001000.00000 55 D9 0.04078 -0.06774 0.000001000.00000 56 D10 -0.00545 -0.12634 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.05124 -0.07237 0.000001000.00000 59 D13 0.10326 -0.21767 0.000001000.00000 60 D14 -0.10326 0.21767 0.000001000.00000 61 D15 -0.05202 0.14530 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.05124 0.07237 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05202 -0.14530 0.000001000.00000 66 D20 -0.08851 0.09985 0.000001000.00000 67 D21 -0.08522 0.23250 0.000001000.00000 68 D22 0.00217 -0.00631 0.000001000.00000 69 D23 0.00545 0.12634 0.000001000.00000 70 D24 -0.04407 -0.06492 0.000001000.00000 71 D25 -0.04078 0.06774 0.000001000.00000 72 D26 0.01888 0.05749 0.000001000.00000 73 D27 -0.08828 0.08707 0.000001000.00000 74 D28 0.01505 -0.07619 0.000001000.00000 75 D29 -0.09210 -0.04661 0.000001000.00000 76 D30 0.08040 -0.01353 0.000001000.00000 77 D31 0.08423 0.12015 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03664 0.02462 0.000001000.00000 80 D34 0.06529 -0.03403 0.000001000.00000 81 D35 -0.06529 0.03403 0.000001000.00000 82 D36 -0.02865 0.05866 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03664 -0.02462 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.02865 -0.05866 0.000001000.00000 87 D41 -0.08040 0.01353 0.000001000.00000 88 D42 -0.08423 -0.12015 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60698 -0.00060 0.00000 0.00000 0.00000 2.60698 R2 2.02497 -0.00067 0.00000 0.00000 0.00000 2.02497 R3 2.02979 -0.00133 0.00000 0.00000 0.00000 2.02979 R4 2.61032 0.00225 0.00000 0.00000 0.00000 2.61032 R5 2.03789 -0.00100 0.00000 0.00000 0.00000 2.03789 R6 8.77474 -0.02821 0.00000 0.00000 0.00000 8.77474 R7 2.02616 -0.00060 0.00000 0.00000 0.00000 2.02616 R8 2.02780 -0.00119 0.00000 0.00000 0.00000 2.02780 R9 2.61032 0.00225 0.00000 0.00000 0.00000 2.61032 R10 2.02780 -0.00119 0.00000 0.00000 0.00000 2.02780 R11 2.02616 -0.00060 0.00000 0.00000 0.00000 2.02616 R12 2.60698 -0.00060 0.00000 0.00000 0.00000 2.60698 R13 2.03789 -0.00100 0.00000 0.00000 0.00000 2.03789 R14 2.02979 -0.00133 0.00000 0.00000 0.00000 2.02979 R15 2.02497 -0.00067 0.00000 0.00000 0.00000 2.02497 R16 6.69278 -0.00406 0.00000 0.00000 0.00000 6.69278 A1 2.12150 0.00028 0.00000 0.00000 0.00000 2.12150 A2 2.12933 -0.00121 0.00000 0.00000 0.00000 2.12933 A3 2.02480 0.00100 0.00000 0.00000 0.00000 2.02480 A4 2.23040 0.00194 0.00000 0.00000 0.00000 2.23040 A5 2.02957 -0.00103 0.00000 0.00000 0.00000 2.02957 A6 2.02063 -0.00070 0.00000 0.00000 0.00000 2.02063 A7 0.80436 0.00126 0.00000 0.00000 0.00000 0.80436 A8 2.07574 0.00136 0.00000 0.00000 0.00000 2.07574 A9 2.13647 -0.00112 0.00000 0.00000 0.00000 2.13647 A10 2.27783 -0.00040 0.00000 0.00000 0.00000 2.27783 A11 1.70170 -0.00065 0.00000 0.00000 0.00000 1.70170 A12 2.06556 -0.00026 0.00000 0.00000 0.00000 2.06556 A13 0.80436 0.00126 0.00000 0.00000 0.00000 0.80436 A14 1.70170 -0.00065 0.00000 0.00000 0.00000 1.70170 A15 2.27783 -0.00040 0.00000 0.00000 0.00000 2.27783 A16 2.13647 -0.00112 0.00000 0.00000 0.00000 2.13647 A17 2.07574 0.00136 0.00000 0.00000 0.00000 2.07574 A18 2.06556 -0.00026 0.00000 0.00000 0.00000 2.06556 A19 2.23040 0.00194 0.00000 0.00000 0.00000 2.23040 A20 2.02063 -0.00070 0.00000 0.00000 0.00000 2.02063 A21 2.02957 -0.00103 0.00000 0.00000 0.00000 2.02957 A22 2.12933 -0.00121 0.00000 0.00000 0.00000 2.12933 A23 2.12150 0.00028 0.00000 0.00000 0.00000 2.12150 A24 2.02480 0.00100 0.00000 0.00000 0.00000 2.02480 A25 1.10618 -0.00280 0.00000 0.00000 0.00000 1.10618 A26 2.13778 0.00152 0.00000 0.00000 0.00000 2.13778 A27 1.60501 0.00010 0.00000 0.00000 0.00000 1.60501 A28 1.10618 -0.00280 0.00000 0.00000 0.00000 1.10618 A29 1.60501 0.00010 0.00000 0.00000 0.00000 1.60501 A30 2.13778 0.00152 0.00000 0.00000 0.00000 2.13778 D1 -2.83737 -0.00531 0.00000 0.00000 0.00000 -2.83737 D2 0.22322 -0.00217 0.00000 0.00000 0.00000 0.22322 D3 0.16714 -0.00458 0.00000 0.00000 0.00000 0.16714 D4 -3.05545 -0.00143 0.00000 0.00000 0.00000 -3.05545 D5 -1.22676 0.00172 0.00000 0.00000 0.00000 -1.22676 D6 2.96419 0.00326 0.00000 0.00000 0.00000 2.96419 D7 -0.06379 0.00345 0.00000 0.00000 0.00000 -0.06379 D8 1.99548 -0.00140 0.00000 0.00000 0.00000 1.99548 D9 -0.09675 0.00014 0.00000 0.00000 0.00000 -0.09675 D10 -3.12473 0.00033 0.00000 0.00000 0.00000 -3.12473 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.89736 -0.00172 0.00000 0.00000 0.00000 -0.89736 D13 1.51009 -0.00355 0.00000 0.00000 0.00000 1.51009 D14 -1.51009 0.00355 0.00000 0.00000 0.00000 -1.51009 D15 0.73415 0.00184 0.00000 0.00000 0.00000 0.73415 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.89736 0.00172 0.00000 0.00000 0.00000 0.89736 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.73415 -0.00184 0.00000 0.00000 0.00000 -0.73415 D20 1.22676 -0.00172 0.00000 0.00000 0.00000 1.22676 D21 -1.99548 0.00140 0.00000 0.00000 0.00000 -1.99548 D22 0.06379 -0.00345 0.00000 0.00000 0.00000 0.06379 D23 3.12473 -0.00033 0.00000 0.00000 0.00000 3.12473 D24 -2.96419 -0.00326 0.00000 0.00000 0.00000 -2.96419 D25 0.09675 -0.00014 0.00000 0.00000 0.00000 0.09675 D26 -0.16714 0.00458 0.00000 0.00000 0.00000 -0.16714 D27 2.83737 0.00531 0.00000 0.00000 0.00000 2.83737 D28 3.05545 0.00143 0.00000 0.00000 0.00000 3.05545 D29 -0.22322 0.00217 0.00000 0.00000 0.00000 -0.22322 D30 1.46652 -0.00580 0.00000 0.00000 0.00000 1.46652 D31 -1.75607 -0.00266 0.00000 0.00000 0.00000 -1.75607 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.95700 0.00059 0.00000 0.00000 0.00000 0.95700 D34 -1.18663 -0.00144 0.00000 0.00000 0.00000 -1.18663 D35 1.18663 0.00144 0.00000 0.00000 0.00000 1.18663 D36 -0.99797 0.00204 0.00000 0.00000 0.00000 -0.99797 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.95700 -0.00059 0.00000 0.00000 0.00000 -0.95700 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.99797 -0.00204 0.00000 0.00000 0.00000 0.99797 D41 -1.46652 0.00580 0.00000 0.00000 0.00000 -1.46652 D42 1.75607 0.00266 0.00000 0.00000 0.00000 1.75607 Item Value Threshold Converged? Maximum Force 0.028205 0.000450 NO RMS Force 0.003661 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 1.3335 1.5042 -DE/DX = -0.0006 ! ! R2 R(1,7) 1.0716 1.0868 1.0997 -DE/DX = -0.0007 ! ! R3 R(1,12) 1.0741 1.0885 1.098 -DE/DX = -0.0013 ! ! R4 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0023 ! ! R5 R(2,8) 1.0784 1.0919 1.0919 -DE/DX = -0.001 ! ! R6 R(3,4) 4.6434 1.5481 6.0191 -DE/DX = -0.0282 ! ! R7 R(3,13) 1.0722 1.0997 1.0868 -DE/DX = -0.0006 ! ! R8 R(3,14) 1.0731 1.098 1.0885 -DE/DX = -0.0012 ! ! R9 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0023 ! ! R10 R(4,15) 1.0731 1.098 1.0885 -DE/DX = -0.0012 ! ! R11 R(4,16) 1.0722 1.0997 1.0868 -DE/DX = -0.0006 ! ! R12 R(5,6) 1.3796 1.3335 1.5042 -DE/DX = -0.0006 ! ! R13 R(5,9) 1.0784 1.0919 1.0919 -DE/DX = -0.001 ! ! R14 R(6,10) 1.0741 1.0885 1.098 -DE/DX = -0.0013 ! ! R15 R(6,11) 1.0716 1.0868 1.0997 -DE/DX = -0.0007 ! ! R16 R(1,6) 3.5417 6.0191 1.5481 -DE/DX = -0.0041 ! ! A1 A(2,1,7) 121.553 121.8701 109.7812 -DE/DX = 0.0003 ! ! A2 A(2,1,12) 122.0017 121.6516 109.7419 -DE/DX = -0.0012 ! ! A3 A(7,1,12) 116.0122 116.4778 106.6602 -DE/DX = 0.001 ! ! A4 A(1,2,3) 127.7922 125.2867 125.2867 -DE/DX = 0.0019 ! ! A5 A(1,2,8) 116.2861 118.9817 115.727 -DE/DX = -0.001 ! ! A6 A(3,2,8) 115.7738 115.727 118.9817 -DE/DX = -0.0007 ! ! A7 A(2,3,4) 46.0865 112.6719 28.1629 -DE/DX = 0.0013 ! ! A8 A(2,3,13) 118.9313 109.7812 121.8701 -DE/DX = 0.0014 ! ! A9 A(2,3,14) 122.4105 109.7419 121.6516 -DE/DX = -0.0011 ! ! A10 A(4,3,13) 130.5102 108.19 145.4589 -DE/DX = -0.0004 ! ! A11 A(4,3,14) 97.5004 109.6059 95.994 -DE/DX = -0.0006 ! ! A12 A(13,3,14) 118.3477 106.6602 116.4778 -DE/DX = -0.0003 ! ! A13 A(3,4,5) 46.0865 112.6719 28.1629 -DE/DX = 0.0013 ! ! A14 A(3,4,15) 97.5004 109.6059 95.994 -DE/DX = -0.0006 ! ! A15 A(3,4,16) 130.5102 108.19 145.4589 -DE/DX = -0.0004 ! ! A16 A(5,4,15) 122.4105 109.7419 121.6516 -DE/DX = -0.0011 ! ! A17 A(5,4,16) 118.9313 109.7812 121.8701 -DE/DX = 0.0014 ! ! A18 A(15,4,16) 118.3477 106.6602 116.4778 -DE/DX = -0.0003 ! ! A19 A(4,5,6) 127.7922 125.2867 125.2867 -DE/DX = 0.0019 ! ! A20 A(4,5,9) 115.7738 115.727 118.9817 -DE/DX = -0.0007 ! ! A21 A(6,5,9) 116.2861 118.9817 115.727 -DE/DX = -0.001 ! ! A22 A(5,6,10) 122.0017 121.6516 109.7419 -DE/DX = -0.0012 ! ! A23 A(5,6,11) 121.553 121.8701 109.7812 -DE/DX = 0.0003 ! ! A24 A(10,6,11) 116.0122 116.4778 106.6602 -DE/DX = 0.001 ! ! A25 A(2,1,6) 63.3795 28.1629 112.6719 -DE/DX = -0.0028 ! ! A26 A(6,1,7) 122.4857 145.4589 108.19 -DE/DX = 0.0015 ! ! A27 A(6,1,12) 91.9601 95.994 109.6059 -DE/DX = 0.0001 ! ! A28 A(1,6,5) 63.3795 28.1629 112.6719 -DE/DX = -0.0028 ! ! A29 A(1,6,10) 91.9601 95.994 109.6059 -DE/DX = 0.0001 ! ! A30 A(1,6,11) 122.4857 145.4589 108.19 -DE/DX = 0.0015 ! ! D1 D(7,1,2,3) -162.5695 179.5643 -120.8229 -DE/DX = -0.0053 ! ! D2 D(7,1,2,8) 12.7894 0.3843 59.9733 -DE/DX = -0.0022 ! ! D3 D(12,1,2,3) 9.5766 -0.7138 -3.9014 -DE/DX = -0.0046 ! ! D4 D(12,1,2,8) -175.0645 -179.8938 176.8949 -DE/DX = -0.0014 ! ! D5 D(1,2,3,4) -70.2884 -118.5288 -26.2177 -DE/DX = 0.0017 ! ! D6 D(1,2,3,13) 169.8355 120.8229 -179.5643 -DE/DX = 0.0033 ! ! D7 D(1,2,3,14) -3.6548 3.9014 0.7138 -DE/DX = 0.0035 ! ! D8 D(8,2,3,4) 114.3325 60.675 152.9624 -DE/DX = -0.0014 ! ! D9 D(8,2,3,13) -5.5436 -59.9733 -0.3843 -DE/DX = 0.0001 ! ! D10 D(8,2,3,14) -179.0339 -176.8949 179.8938 -DE/DX = 0.0003 ! ! D11 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -51.4147 -57.4933 -22.8098 -DE/DX = -0.0017 ! ! D13 D(2,3,4,16) 86.5218 58.4443 137.7862 -DE/DX = -0.0036 ! ! D14 D(13,3,4,5) -86.5218 -58.4443 -137.7862 -DE/DX = 0.0036 ! ! D15 D(13,3,4,15) 42.0635 64.0624 19.404 -DE/DX = 0.0018 ! ! D16 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 51.4147 57.4933 22.8098 -DE/DX = 0.0017 ! ! D18 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -42.0635 -64.0624 -19.404 -DE/DX = -0.0018 ! ! D20 D(3,4,5,6) 70.2884 118.5288 26.2177 -DE/DX = -0.0017 ! ! D21 D(3,4,5,9) -114.3325 -60.675 -152.9624 -DE/DX = 0.0014 ! ! D22 D(15,4,5,6) 3.6548 -3.9014 -0.7138 -DE/DX = -0.0035 ! ! D23 D(15,4,5,9) 179.0339 176.8949 -179.8938 -DE/DX = -0.0003 ! ! D24 D(16,4,5,6) -169.8355 -120.8229 179.5643 -DE/DX = -0.0033 ! ! D25 D(16,4,5,9) 5.5436 59.9733 0.3843 -DE/DX = -0.0001 ! ! D26 D(4,5,6,10) -9.5766 0.7138 3.9014 -DE/DX = 0.0046 ! ! D27 D(4,5,6,11) 162.5695 -179.5643 120.8229 -DE/DX = 0.0053 ! ! D28 D(9,5,6,10) 175.0645 179.8938 -176.8949 -DE/DX = 0.0014 ! ! D29 D(9,5,6,11) -12.7894 -0.3843 -59.9733 -DE/DX = 0.0022 ! ! D30 D(6,1,2,3) 84.0257 26.2177 118.5288 -DE/DX = -0.0058 ! ! D31 D(6,1,2,8) -100.6155 -152.9624 -60.675 -DE/DX = -0.0027 ! ! D32 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 54.8319 22.8098 57.4933 -DE/DX = 0.0006 ! ! D34 D(2,1,6,11) -67.9889 -137.7862 -58.4443 -DE/DX = -0.0014 ! ! D35 D(7,1,6,5) 67.9889 137.7862 58.4443 -DE/DX = 0.0014 ! ! D36 D(7,1,6,10) -57.1792 -19.404 -64.0624 -DE/DX = 0.002 ! ! D37 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -54.8319 -22.8098 -57.4933 -DE/DX = -0.0006 ! ! D39 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 57.1792 19.404 64.0624 -DE/DX = -0.002 ! ! D41 D(4,5,6,1) -84.0257 -26.2177 -118.5288 -DE/DX = 0.0058 ! ! D42 D(9,5,6,1) 100.6155 152.9624 60.675 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760093 0.189135 -0.046395 2 6 0 -1.231519 -0.402737 1.082085 3 6 0 -0.710250 0.220104 2.199403 4 6 0 0.710250 -0.220104 -2.199403 5 6 0 1.231519 0.402737 -1.082085 6 6 0 1.760093 -0.189135 0.046395 7 1 0 -2.379916 -0.357672 -0.728364 8 1 0 -1.293286 -1.478270 1.130744 9 1 0 1.293286 1.478270 -1.130744 10 1 0 1.678856 -1.244911 0.226575 11 1 0 2.379916 0.357672 0.728364 12 1 0 -1.678856 1.244911 -0.226575 13 1 0 -0.486988 -0.370711 3.065833 14 1 0 -0.614672 1.286476 2.271411 15 1 0 0.614672 -1.286476 -2.271411 16 1 0 0.486988 0.370711 -3.065833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379555 0.000000 3 C 2.479262 1.381323 0.000000 4 C 3.302349 3.817326 4.643392 0.000000 5 C 3.173014 3.376237 3.817326 1.381323 0.000000 6 C 3.541667 3.173014 3.302349 2.479262 1.379555 7 H 1.071569 2.144428 3.419565 3.425201 3.707533 8 H 2.093754 1.078403 2.089602 4.084974 3.848304 9 H 3.487235 3.848304 4.084974 2.089602 1.078403 10 H 3.735956 3.148243 3.427265 2.806028 2.151150 11 H 4.215249 3.707533 3.425201 3.419565 2.144428 12 H 1.074116 2.151150 2.806028 3.427265 3.148243 13 H 3.408840 2.119106 1.072198 5.401738 4.555954 14 H 2.808624 2.156024 1.073066 4.900344 3.928784 15 H 3.573182 3.928784 4.900344 1.073066 2.156024 16 H 3.768203 4.555954 5.401738 1.072198 2.119106 6 7 8 9 10 6 C 0.000000 7 H 4.215249 0.000000 8 H 3.487235 2.427505 0.000000 9 H 2.093754 4.126137 4.532749 0.000000 10 H 1.074116 4.262948 3.115383 3.067033 0.000000 11 H 1.071569 5.028893 4.126137 2.427505 1.819766 12 H 3.735956 1.819766 3.067033 3.115383 4.204615 13 H 3.768203 4.240198 2.370944 4.919285 3.676479 14 H 3.573182 3.849410 3.066832 3.905348 3.981149 15 H 2.808624 3.494457 3.905348 3.066832 2.715538 16 H 3.408840 3.770072 4.919285 2.370944 3.856259 11 12 13 14 15 11 H 0.000000 12 H 4.262948 0.000000 13 H 3.770072 3.856259 0.000000 14 H 3.494457 2.715538 1.842194 0.000000 15 H 3.849410 3.981149 5.526161 5.363636 0.000000 16 H 4.240198 3.676479 6.252654 5.526161 1.842194 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760093 0.189135 -0.046395 2 6 0 -1.231519 -0.402737 1.082085 3 6 0 -0.710250 0.220104 2.199403 4 6 0 0.710250 -0.220104 -2.199403 5 6 0 1.231519 0.402737 -1.082085 6 6 0 1.760093 -0.189135 0.046395 7 1 0 -2.379916 -0.357672 -0.728364 8 1 0 -1.293286 -1.478270 1.130744 9 1 0 1.293286 1.478270 -1.130744 10 1 0 1.678856 -1.244911 0.226575 11 1 0 2.379916 0.357672 0.728364 12 1 0 -1.678856 1.244911 -0.226575 13 1 0 -0.486988 -0.370711 3.065833 14 1 0 -0.614672 1.286476 2.271411 15 1 0 0.614672 -1.286476 -2.271411 16 1 0 0.486988 0.370711 -3.065833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8407546 2.0045027 1.5698630 ********************************************************************** 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 -- -11.18772 -11.18772 -11.17060 -11.17053 -11.16140 Alpha occ. eigenvalues -- -11.16139 -1.06531 -1.05622 -0.91318 -0.90545 Alpha occ. eigenvalues -- -0.75181 -0.74917 -0.64955 -0.64883 -0.60181 Alpha occ. eigenvalues -- -0.59964 -0.53651 -0.53602 -0.50040 -0.49457 Alpha occ. eigenvalues -- -0.43227 -0.36741 -0.19084 Alpha virt. eigenvalues -- 0.00800 0.23809 0.24270 0.28293 0.28911 Alpha virt. eigenvalues -- 0.31605 0.32687 0.33358 0.34815 0.38014 Alpha virt. eigenvalues -- 0.38250 0.39593 0.41140 0.53697 0.53927 Alpha virt. eigenvalues -- 0.59890 0.59936 0.85985 0.86633 0.89488 Alpha virt. eigenvalues -- 0.92275 0.93369 0.96792 1.03601 1.04644 Alpha virt. eigenvalues -- 1.04658 1.08062 1.09822 1.10813 1.11273 Alpha virt. eigenvalues -- 1.12981 1.24037 1.27830 1.30910 1.31508 Alpha virt. eigenvalues -- 1.34810 1.35551 1.37420 1.39141 1.41618 Alpha virt. eigenvalues -- 1.42651 1.53320 1.56709 1.60045 1.69276 Alpha virt. eigenvalues -- 1.72838 1.79559 1.83046 1.91700 2.08690 Alpha virt. eigenvalues -- 2.19463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307030 0.434266 -0.085634 0.037049 -0.005842 -0.018359 2 C 0.434266 5.192380 0.437143 -0.000312 -0.005696 -0.005842 3 C -0.085634 0.437143 5.279399 -0.000530 -0.000312 0.037049 4 C 0.037049 -0.000312 -0.000530 5.279399 0.437143 -0.085634 5 C -0.005842 -0.005696 -0.000312 0.437143 5.192380 0.434266 6 C -0.018359 -0.005842 0.037049 -0.085634 0.434266 5.307030 7 H 0.393900 -0.047420 0.002051 0.000188 -0.000064 0.000003 8 H -0.039216 0.401970 -0.044298 -0.000052 0.000044 0.000358 9 H 0.000358 0.000044 -0.000052 -0.044298 0.401970 -0.039216 10 H 0.000176 0.000257 -0.000166 0.000969 -0.052339 0.395709 11 H 0.000003 -0.000064 0.000188 0.002051 -0.047420 0.393900 12 H 0.395709 -0.052339 0.000969 -0.000166 0.000257 0.000176 13 H 0.002224 -0.050152 0.389967 -0.000001 0.000002 0.000329 14 H 0.001542 -0.046773 0.389894 0.000000 0.000015 0.000090 15 H 0.000090 0.000015 0.000000 0.389894 -0.046773 0.001542 16 H 0.000329 0.000002 -0.000001 0.389967 -0.050152 0.002224 7 8 9 10 11 12 1 C 0.393900 -0.039216 0.000358 0.000176 0.000003 0.395709 2 C -0.047420 0.401970 0.000044 0.000257 -0.000064 -0.052339 3 C 0.002051 -0.044298 -0.000052 -0.000166 0.000188 0.000969 4 C 0.000188 -0.000052 -0.044298 0.000969 0.002051 -0.000166 5 C -0.000064 0.000044 0.401970 -0.052339 -0.047420 0.000257 6 C 0.000003 0.000358 -0.039216 0.395709 0.393900 0.000176 7 H 0.463200 -0.001713 -0.000002 0.000000 0.000000 -0.022392 8 H -0.001713 0.460013 0.000002 0.000130 -0.000002 0.002077 9 H -0.000002 0.000002 0.460013 0.002077 -0.001713 0.000130 10 H 0.000000 0.000130 0.002077 0.468850 -0.022392 0.000003 11 H 0.000000 -0.000002 -0.001713 -0.022392 0.463200 0.000000 12 H -0.022392 0.002077 0.000130 0.000003 0.000000 0.468850 13 H -0.000049 -0.001602 0.000000 -0.000001 0.000000 0.000009 14 H -0.000001 0.001962 0.000010 0.000003 0.000031 0.001349 15 H 0.000031 0.000010 0.001962 0.001349 -0.000001 0.000003 16 H 0.000000 0.000000 -0.001602 0.000009 -0.000049 -0.000001 13 14 15 16 1 C 0.002224 0.001542 0.000090 0.000329 2 C -0.050152 -0.046773 0.000015 0.000002 3 C 0.389967 0.389894 0.000000 -0.000001 4 C -0.000001 0.000000 0.389894 0.389967 5 C 0.000002 0.000015 -0.046773 -0.050152 6 C 0.000329 0.000090 0.001542 0.002224 7 H -0.000049 -0.000001 0.000031 0.000000 8 H -0.001602 0.001962 0.000010 0.000000 9 H 0.000000 0.000010 0.001962 -0.001602 10 H -0.000001 0.000003 0.001349 0.000009 11 H 0.000000 0.000031 -0.000001 -0.000049 12 H 0.000009 0.001349 0.000003 -0.000001 13 H 0.454998 -0.019615 0.000000 0.000000 14 H -0.019615 0.446567 0.000000 0.000000 15 H 0.000000 0.000000 0.446567 -0.019615 16 H 0.000000 0.000000 -0.019615 0.454998 Mulliken atomic charges: 1 1 C -0.423625 2 C -0.257478 3 C -0.405669 4 C -0.405669 5 C -0.257478 6 C -0.423625 7 H 0.212268 8 H 0.220315 9 H 0.220315 10 H 0.205367 11 H 0.212268 12 H 0.205367 13 H 0.223891 14 H 0.224929 15 H 0.224929 16 H 0.223891 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005989 2 C -0.037163 3 C 0.043152 4 C 0.043152 5 C -0.037163 6 C -0.005989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 806.5711 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= -43.1848 YY= -35.5249 ZZ= -34.9493 XY= 0.8913 XZ= 2.1594 YZ= -0.2212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2985 YY= 2.3614 ZZ= 2.9370 XY= 0.8913 XZ= 2.1594 YZ= -0.2212 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= -501.6363 YYYY= -88.5645 ZZZZ= -511.2886 XXXY= 8.8635 XXXZ= 134.6035 YYYX= -0.2022 YYYZ= -0.2441 ZZZX= 104.1837 ZZZY= -7.8205 XXYY= -90.5443 XXZZ= -188.1590 YYZZ= -100.6333 XXYZ= -1.3521 YYXZ= 30.8705 ZZXY= 1.9764 N-N= 2.066766670742D+02 E-N=-9.511365890501D+02 KE= 2.308329815931D+02 Symmetry AG KE= 1.142226542168D+02 Symmetry AU KE= 1.166103273764D+02 A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Sat Dec 12 16:44:43 2009. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1