Entering Link 1 = C:\G09W\l1.exe PID= 3752. 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 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope b\qst2_1.chk ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,11=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 1.55694 1.98775 -1.68699 C 0.48546 1.38599 -1.21575 C 0.4127 0.6709 0.11092 C 0.17934 -0.85248 -0.0801 C 0.10655 -1.56756 1.24657 C -0.96494 -2.16932 1.7178 H 1.55995 2.47131 -2.64526 H -0.41807 1.3697 -1.80154 H 1.01008 -1.55129 1.83236 H -1.88427 -2.20653 1.16253 H -0.96795 -2.65289 2.67606 H 2.47629 2.02494 -1.13173 H -0.40479 1.07009 0.70319 H 1.3307 0.82793 0.66712 H -0.73865 -1.00951 -0.63631 H 0.99683 -1.25168 -0.67235 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6301 0.38011 0.24778 C -1.81948 0.10937 -0.64035 C -2.90901 -0.52579 -0.26385 C 2.90902 0.52578 0.26387 C 1.81948 -0.10939 0.64035 C 0.63011 -0.38011 -0.24779 H -0.40711 1.44248 0.25557 H -1.73055 0.46072 -1.65446 H 1.73053 -0.46072 1.65446 H 0.85329 -0.08216 -1.26669 H 0.40711 -1.44248 -0.25559 H -0.85328 0.08218 1.26669 H -3.7229 -0.70482 -0.94034 H -3.03414 -0.89078 0.73915 H 3.03415 0.89079 -0.73913 H 3.7229 0.70482 0.94037 Iteration 1 RMS(Cart)= 0.14884317 RMS(Int)= 0.64600835 Iteration 2 RMS(Cart)= 0.13964085 RMS(Int)= 0.56968243 Iteration 3 RMS(Cart)= 0.11937213 RMS(Int)= 0.49929511 Iteration 4 RMS(Cart)= 0.09299470 RMS(Int)= 0.43539504 Iteration 5 RMS(Cart)= 0.08131445 RMS(Int)= 0.37636567 Iteration 6 RMS(Cart)= 0.07499793 RMS(Int)= 0.32154511 Iteration 7 RMS(Cart)= 0.07114576 RMS(Int)= 0.27082680 Iteration 8 RMS(Cart)= 0.06735682 RMS(Int)= 0.22509831 Iteration 9 RMS(Cart)= 0.06211400 RMS(Int)= 0.18614296 Iteration 10 RMS(Cart)= 0.05573179 RMS(Int)= 0.15476383 Iteration 11 RMS(Cart)= 0.05037648 RMS(Int)= 0.13180090 Iteration 12 RMS(Cart)= 0.03391203 RMS(Int)= 0.11760561 Iteration 13 RMS(Cart)= 0.02797263 RMS(Int)= 0.10778608 Iteration 14 RMS(Cart)= 0.02666373 RMS(Int)= 0.10120842 Iteration 15 RMS(Cart)= 0.02579676 RMS(Int)= 0.09771459 Iteration 16 RMS(Cart)= 0.01913095 RMS(Int)= 0.09697554 Iteration 17 RMS(Cart)= 0.00077940 RMS(Int)= 0.09698098 Iteration 18 RMS(Cart)= 0.00021862 RMS(Int)= 0.09698194 Iteration 19 RMS(Cart)= 0.00006721 RMS(Int)= 0.09698179 Iteration 20 RMS(Cart)= 0.00002297 RMS(Int)= 0.09698159 Iteration 21 RMS(Cart)= 0.00000823 RMS(Int)= 0.09698148 Iteration 22 RMS(Cart)= 0.00000302 RMS(Int)= 0.09698143 Iteration 23 RMS(Cart)= 0.00000112 RMS(Int)= 0.09698141 Iteration 24 RMS(Cart)= 0.00000042 RMS(Int)= 0.09698141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3753 1.3162 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.3753 1.5089 1.3162 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 3.7715 1.5529 5.9358 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.3753 1.5089 1.3162 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.3753 1.3162 1.5089 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R16 R(1,6) 3.7715 5.9358 1.5529 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 112.3724 121.8639 109.9832 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 129.7831 121.8216 109.9626 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.4317 116.3142 107.7167 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 121.0349 124.8022 124.8025 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 119.4446 119.6816 115.5079 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 119.4447 115.508 119.6816 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 55.8236 111.3462 29.3721 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 112.3719 109.9832 121.8638 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 129.7832 109.9626 121.8217 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 137.3357 108.3411 145.9753 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 99.7246 109.4047 95.2396 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.4317 107.7166 116.3142 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 55.8231 111.3458 29.3718 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 99.7249 109.4049 95.2397 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 137.335 108.3412 145.9747 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 129.7832 109.9626 121.8216 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 112.3724 109.9832 121.8639 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.4316 107.7167 116.3142 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 121.0349 124.8025 124.8022 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 119.4446 115.5079 119.6816 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 119.4447 119.6816 115.508 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 129.7831 121.8217 109.9626 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 112.372 121.8638 109.9832 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.4318 116.3142 107.7166 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 55.8231 29.3718 111.3458 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 137.335 145.9747 108.3412 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 99.7249 95.2397 109.4049 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 55.8236 29.3721 111.3462 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 99.7246 95.2396 109.4047 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 137.3357 145.9753 108.3411 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -158.0165 179.1186 -125.2367 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 25.1685 0.2058 55.8071 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.5525 -1.0997 -6.7738 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 179.6325 179.9876 174.27 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -69.0076 -114.6563 -26.8412 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 158.016 125.2372 -179.1203 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.553 6.7745 1.0995 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 107.8074 64.2971 152.0745 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -25.169 -55.8094 -0.2046 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -179.632 -174.2722 -179.9848 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) -179.999 -179.9989 -179.9988 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) -48.0583 -58.2439 -23.5645 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) 93.3185 58.9294 135.0854 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) -93.3172 -58.9271 -135.085 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) 38.6235 62.828 21.3493 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -179.9997 -179.9988 179.9992 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) 48.0603 58.2459 23.5668 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) -179.9991 -179.9991 -179.9989 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) -38.6222 -62.8258 -21.349 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 69.008 114.6569 26.841 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -107.807 -64.2994 -152.0718 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.5525 -6.7738 -1.0997 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 179.6325 174.27 179.9876 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -158.0165 -125.2367 179.1186 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 25.1685 55.8071 0.2058 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.553 1.0995 6.7745 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 158.016 -179.1203 125.2372 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -179.632 -179.9848 -174.2722 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -25.169 -0.2046 -55.8094 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 69.008 26.841 114.6569 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -107.807 -152.0718 -64.2994 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) -179.999 -179.9988 -179.9989 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) 48.0603 23.5668 58.2459 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) -93.3172 -135.085 -58.9271 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) 93.3185 135.0854 58.9294 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) -38.6222 -21.349 -62.8258 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) -179.9997 179.9992 -179.9988 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) -48.0584 -23.5645 -58.2439 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -179.9991 -179.9989 -179.9991 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) 38.6235 21.3493 62.828 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -69.0076 -26.8412 -114.6563 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 107.8074 152.0745 64.2971 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 1.182950 1.155449 -1.087457 2 6 0 -0.018899 1.394371 -0.463023 3 6 0 -0.093875 1.526200 0.903888 4 6 0 0.685915 -1.707788 -0.873063 5 6 0 0.610917 -1.575952 0.493845 6 6 0 -0.590943 -1.337026 1.118258 7 1 0 1.170512 1.445253 -2.127212 8 1 0 -0.922161 1.428156 -1.048475 9 1 0 1.514171 -1.609735 1.079310 10 1 0 -1.585194 -1.273718 0.702035 11 1 0 -0.578516 -1.626835 2.158012 12 1 0 2.177207 1.092133 -0.671249 13 1 0 -0.973618 2.067852 1.216777 14 1 0 0.693639 1.522923 1.642532 15 1 0 -0.101586 -1.704507 -1.611720 16 1 0 1.565665 -2.249433 -1.185944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375297 0.000000 3 C 2.394408 1.375298 0.000000 4 C 2.913955 3.207536 3.771512 0.000000 5 C 3.207536 3.183565 3.207525 1.375297 0.000000 6 C 3.771512 3.207525 2.913948 2.394408 1.375298 7 H 1.079459 2.046169 3.285238 3.427739 4.038659 8 H 2.123059 1.076930 2.123062 3.528573 3.708604 9 H 3.528573 3.708604 3.528551 2.123059 1.076930 10 H 4.094601 3.305956 3.178729 2.797730 2.226565 11 H 4.623520 4.038649 3.427731 3.285233 2.046166 12 H 1.079715 2.226564 2.797729 3.178716 3.305962 13 H 3.285233 2.046165 1.079460 4.623520 4.038649 14 H 2.797731 2.226566 1.079715 4.094602 3.305957 15 H 3.178716 3.305963 4.094607 1.079715 2.226565 16 H 3.427739 4.038659 4.623513 1.079459 2.046169 6 7 8 9 10 6 C 0.000000 7 H 4.623513 0.000000 8 H 3.528551 2.354409 0.000000 9 H 2.123062 4.442166 4.437563 0.000000 10 H 1.079715 4.794931 3.286948 3.140272 0.000000 11 H 1.079460 5.555175 4.442142 2.354406 1.804983 12 H 4.094607 1.804981 3.140270 3.286969 4.651755 13 H 3.427730 4.020843 2.354405 4.442142 3.435851 14 H 3.178729 3.800580 3.140272 3.286948 3.728112 15 H 2.797730 3.435834 3.286969 3.140270 2.782110 16 H 3.285238 3.833124 4.442166 2.354409 3.800578 11 12 13 14 15 11 H 0.000000 12 H 4.794947 0.000000 13 H 3.833111 3.800575 0.000000 14 H 3.435851 2.782110 1.804982 0.000000 15 H 3.800576 3.728080 4.794948 4.651757 0.000000 16 H 4.020843 3.435835 5.555175 4.794931 1.804981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437347 1.197206 0.238367 2 6 0 -1.532090 -0.000004 -0.431824 3 6 0 -1.437340 -1.197203 0.238387 4 6 0 1.437347 1.197205 -0.238367 5 6 0 1.532090 -0.000004 0.431824 6 6 0 1.437340 -1.197203 -0.238387 7 1 0 -1.891823 2.010421 -0.306944 8 1 0 -1.631069 -0.000012 -1.504196 9 1 0 1.631069 -0.000012 1.504196 10 1 0 1.339745 -1.391044 -1.296066 11 1 0 1.891822 -2.010423 0.306914 12 1 0 -1.339746 1.391064 1.296042 13 1 0 -1.891822 -2.010422 -0.306915 14 1 0 -1.339745 -1.391046 1.296066 15 1 0 1.339746 1.391065 -1.296042 16 1 0 1.891823 2.010420 0.306945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200999 2.5088049 1.8349363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 213.0295642540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4687201. SCF Done: E(RHF) = -231.525389966 A.U. after 10 cycles Convg = 0.9976D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 9.04D-02 1.52D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.39D-03 2.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.01D-05 9.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.78D-07 8.12D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.75D-10 6.74D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.98D-12 2.64D-07. Inverted reduced A of dimension 225 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17285 -11.17244 -11.17226 -11.17202 -11.16726 Alpha occ. eigenvalues -- -11.16700 -1.07237 -1.05762 -0.91257 -0.89753 Alpha occ. eigenvalues -- -0.75134 -0.74908 -0.64123 -0.63803 -0.60925 Alpha occ. eigenvalues -- -0.60330 -0.51825 -0.51119 -0.50310 -0.49740 Alpha occ. eigenvalues -- -0.44219 -0.35057 -0.21813 Alpha virt. eigenvalues -- 0.05413 0.20316 0.25493 0.28676 0.29363 Alpha virt. eigenvalues -- 0.31804 0.32079 0.32634 0.34472 0.37956 Alpha virt. eigenvalues -- 0.38341 0.39919 0.41973 0.52418 0.52877 Alpha virt. eigenvalues -- 0.58919 0.60191 0.85910 0.87644 0.91535 Alpha virt. eigenvalues -- 0.91746 0.96545 0.99686 1.03399 1.04384 Alpha virt. eigenvalues -- 1.05693 1.10069 1.10928 1.14081 1.14275 Alpha virt. eigenvalues -- 1.18459 1.24768 1.28130 1.30301 1.34084 Alpha virt. eigenvalues -- 1.34199 1.34437 1.39167 1.40388 1.40797 Alpha virt. eigenvalues -- 1.40938 1.48429 1.49785 1.57699 1.63387 Alpha virt. eigenvalues -- 1.68626 1.80708 1.82284 2.00965 2.11801 Alpha virt. eigenvalues -- 2.15259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276998 0.433553 -0.115245 0.066453 -0.005899 -0.004480 2 C 0.433553 5.213168 0.433550 -0.005899 -0.015580 -0.005899 3 C -0.115245 0.433550 5.276998 -0.004480 -0.005899 0.066456 4 C 0.066453 -0.005899 -0.004480 5.276998 0.433553 -0.115245 5 C -0.005899 -0.015580 -0.005899 0.433553 5.213168 0.433550 6 C -0.004480 -0.005899 0.066456 -0.115245 0.433550 5.276998 7 H 0.386324 -0.063125 0.004280 0.000328 0.000024 -0.000006 8 H -0.037963 0.410425 -0.037963 0.000087 0.000083 0.000087 9 H 0.000087 0.000083 0.000087 -0.037963 0.410425 -0.037963 10 H 0.000057 0.000037 -0.000939 -0.000544 -0.035065 0.392495 11 H -0.000006 0.000024 0.000328 0.004280 -0.063126 0.386324 12 H 0.392495 -0.035065 -0.000544 -0.000939 0.000037 0.000057 13 H 0.004280 -0.063126 0.386324 -0.000006 0.000024 0.000328 14 H -0.000544 -0.035065 0.392495 0.000057 0.000037 -0.000939 15 H -0.000939 0.000037 0.000057 0.392495 -0.035065 -0.000544 16 H 0.000328 0.000024 -0.000006 0.386324 -0.063125 0.004280 7 8 9 10 11 12 1 C 0.386324 -0.037963 0.000087 0.000057 -0.000006 0.392495 2 C -0.063125 0.410425 0.000083 0.000037 0.000024 -0.035065 3 C 0.004280 -0.037963 0.000087 -0.000939 0.000328 -0.000544 4 C 0.000328 0.000087 -0.037963 -0.000544 0.004280 -0.000939 5 C 0.000024 0.000083 0.410425 -0.035065 -0.063126 0.000037 6 C -0.000006 0.000087 -0.037963 0.392495 0.386324 0.000057 7 H 0.506198 -0.003161 0.000000 0.000000 0.000000 -0.027726 8 H -0.003161 0.437141 0.000003 0.000085 0.000000 0.001435 9 H 0.000000 0.000003 0.437141 0.001435 -0.003161 0.000085 10 H 0.000000 0.000085 0.001435 0.452828 -0.027726 0.000001 11 H 0.000000 0.000000 -0.003161 -0.027726 0.506198 0.000000 12 H -0.027726 0.001435 0.000085 0.000001 0.000000 0.452828 13 H -0.000140 -0.003161 0.000000 0.000020 -0.000001 0.000018 14 H 0.000018 0.001435 0.000085 0.000010 0.000020 0.000883 15 H 0.000020 0.000085 0.001435 0.000883 0.000018 0.000010 16 H -0.000001 0.000000 -0.003161 0.000018 -0.000140 0.000020 13 14 15 16 1 C 0.004280 -0.000544 -0.000939 0.000328 2 C -0.063126 -0.035065 0.000037 0.000024 3 C 0.386324 0.392495 0.000057 -0.000006 4 C -0.000006 0.000057 0.392495 0.386324 5 C 0.000024 0.000037 -0.035065 -0.063125 6 C 0.000328 -0.000939 -0.000544 0.004280 7 H -0.000140 0.000018 0.000020 -0.000001 8 H -0.003161 0.001435 0.000085 0.000000 9 H 0.000000 0.000085 0.001435 -0.003161 10 H 0.000020 0.000010 0.000883 0.000018 11 H -0.000001 0.000020 0.000018 -0.000140 12 H 0.000018 0.000883 0.000010 0.000020 13 H 0.506199 -0.027726 0.000000 0.000000 14 H -0.027726 0.452828 0.000001 0.000000 15 H 0.000000 0.000001 0.452828 -0.027726 16 H 0.000000 0.000000 -0.027726 0.506198 Mulliken atomic charges: 1 1 C -0.395498 2 C -0.267140 3 C -0.395496 4 C -0.395498 5 C -0.267140 6 C -0.395496 7 H 0.196969 8 H 0.231382 9 H 0.231382 10 H 0.216406 11 H 0.196970 12 H 0.216406 13 H 0.196970 14 H 0.216407 15 H 0.216406 16 H 0.196969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017878 2 C -0.035758 3 C 0.017880 4 C 0.017878 5 C -0.035758 6 C 0.017880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.040982 2 C -0.369992 3 C -1.040985 4 C -1.040982 5 C -0.369992 6 C -1.040984 7 H 0.548189 8 H 0.448057 9 H 0.448057 10 H 0.453764 11 H 0.548187 12 H 0.453761 13 H 0.548187 14 H 0.453764 15 H 0.453762 16 H 0.548189 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039032 2 C 0.078065 3 C -0.039033 4 C -0.039032 5 C 0.078065 6 C -0.039033 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 720.2981 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= -40.5420 YY= -37.9722 ZZ= -34.8805 XY= 0.0000 XZ= 0.9262 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7437 YY= -0.1739 ZZ= 2.9177 XY= 0.0000 XZ= 0.9262 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -623.6597 YYYY= -325.1986 ZZZZ= -90.1017 XXXY= 0.0000 XXXZ= 10.9250 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.8265 ZZZY= 0.0000 XXYY= -133.0440 XXZZ= -105.1712 YYZZ= -65.5239 XXYZ= 0.0000 YYXZ= 0.1068 ZZXY= 0.0000 N-N= 2.130295642540D+02 E-N=-9.639664072995D+02 KE= 2.308504890006D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.757 0.000 86.679 -7.530 0.000 50.112 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009751445 -0.008485911 -0.033902679 2 6 0.039573249 -0.007325287 0.026736325 3 6 -0.035679492 -0.000957657 0.006531624 4 6 0.035678065 0.000957601 -0.006531675 5 6 -0.039571623 0.007324814 -0.026738867 6 6 0.009752118 0.008486188 0.033903903 7 1 0.006871675 -0.016657536 -0.004650531 8 1 0.004426160 0.009392384 0.001089591 9 1 -0.004426379 -0.009392320 -0.001089248 10 1 0.013311665 -0.001625032 -0.010388720 11 1 -0.006872496 0.016657890 0.004650446 12 1 -0.013311440 0.001625505 0.010389012 13 1 -0.003911937 -0.013526423 0.012168659 14 1 0.003742166 -0.003326889 -0.016207961 15 1 -0.003742601 0.003326478 0.016207995 16 1 0.003912314 0.013526196 -0.012167875 ------------------------------------------------------------------- Cartesian Forces: Max 0.039573249 RMS 0.016259393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035133933 RMS 0.011299576 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 -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.14689 -0.00462 0.00587 0.00743 0.01403 Eigenvalues --- 0.01478 0.01585 0.01788 0.01813 0.01851 Eigenvalues --- 0.02062 0.02198 0.02203 0.02322 0.02408 Eigenvalues --- 0.02634 0.03508 0.06196 0.06906 0.06961 Eigenvalues --- 0.07242 0.07515 0.07543 0.07828 0.11391 Eigenvalues --- 0.14468 0.14549 0.23766 0.37869 0.37957 Eigenvalues --- 0.38169 0.38214 0.38666 0.38676 0.38760 Eigenvalues --- 0.38771 0.38791 0.38911 0.43459 0.45649 Eigenvalues --- 0.52071 0.597621000.000001000.000001000.00000 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: A28 A7 A25 A13 D20 1 0.25876 0.25876 -0.25876 -0.25876 -0.17881 D30 D5 D41 D21 D31 1 -0.17881 -0.17880 -0.17880 -0.17796 -0.17796 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03932 0.03932 0.00000 0.01813 2 R2 0.00171 0.00171 -0.01853 -0.00462 3 R3 0.00142 0.00142 0.00000 0.00587 4 R4 -0.03932 -0.03932 0.00000 0.00743 5 R5 0.00000 0.00000 0.00000 0.01403 6 R6 0.64252 0.64252 0.00000 0.01478 7 R7 -0.00171 -0.00171 -0.00964 0.01585 8 R8 -0.00142 -0.00142 0.00518 0.01788 9 R9 -0.03932 -0.03932 0.00000 -0.14689 10 R10 -0.00142 -0.00142 0.00000 0.01851 11 R11 -0.00171 -0.00171 0.00000 0.02062 12 R12 0.03932 0.03932 0.00000 0.02198 13 R13 0.00000 0.00000 0.00000 0.02203 14 R14 0.00142 0.00142 0.00206 0.02322 15 R15 0.00171 0.00171 0.00000 0.02408 16 R16 -0.64252 -0.64252 0.00000 0.02634 17 A1 -0.01267 -0.01267 0.00566 0.03508 18 A2 -0.00508 -0.00508 0.00000 0.06196 19 A3 -0.00795 -0.00795 -0.02185 0.06906 20 A4 0.00000 0.00000 0.00000 0.06961 21 A5 -0.00384 -0.00384 0.00000 0.07242 22 A6 0.00384 0.00384 0.00673 0.07515 23 A7 -0.08514 -0.08514 0.00000 0.07543 24 A8 0.01267 0.01267 0.00000 0.07828 25 A9 0.00508 0.00508 0.00000 0.11391 26 A10 0.02189 0.02189 0.00000 0.14468 27 A11 -0.00065 -0.00065 0.00000 0.14549 28 A12 0.00795 0.00795 0.03484 0.23766 29 A13 -0.08514 -0.08514 0.00000 0.37869 30 A14 -0.00065 -0.00065 0.00000 0.37957 31 A15 0.02189 0.02189 0.00000 0.38169 32 A16 0.00508 0.00508 0.00764 0.38214 33 A17 0.01267 0.01267 0.00000 0.38666 34 A18 0.00795 0.00795 0.00000 0.38676 35 A19 0.00000 0.00000 0.00000 0.38760 36 A20 0.00384 0.00384 0.00000 0.38771 37 A21 -0.00384 -0.00384 -0.00590 0.38791 38 A22 -0.00508 -0.00508 -0.00998 0.38911 39 A23 -0.01267 -0.01267 0.00000 0.43459 40 A24 -0.00795 -0.00795 0.00000 0.45649 41 A25 0.08514 0.08514 0.01950 0.52071 42 A26 -0.02189 -0.02189 0.00000 0.59762 43 A27 0.00065 0.00065 0.000001000.00000 44 A28 0.08514 0.08514 0.000001000.00000 45 A29 0.00065 0.00065 0.000001000.00000 46 A30 -0.02189 -0.02189 0.000001000.00000 47 D1 0.05872 0.05872 0.000001000.00000 48 D2 0.05860 0.05860 0.000001000.00000 49 D3 -0.01418 -0.01418 0.000001000.00000 50 D4 -0.01430 -0.01430 0.000001000.00000 51 D5 0.08429 0.08429 0.000001000.00000 52 D6 0.05872 0.05872 0.000001000.00000 53 D7 -0.01418 -0.01418 0.000001000.00000 54 D8 0.08417 0.08417 0.000001000.00000 55 D9 0.05860 0.05860 0.000001000.00000 56 D10 -0.01430 -0.01430 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03926 0.03926 0.000001000.00000 59 D13 0.09122 0.09122 0.000001000.00000 60 D14 -0.09122 -0.09122 0.000001000.00000 61 D15 -0.05196 -0.05196 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03926 -0.03926 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05196 0.05196 0.000001000.00000 66 D20 -0.08429 -0.08429 0.000001000.00000 67 D21 -0.08417 -0.08417 0.000001000.00000 68 D22 0.01418 0.01418 0.000001000.00000 69 D23 0.01430 0.01430 0.000001000.00000 70 D24 -0.05872 -0.05872 0.000001000.00000 71 D25 -0.05860 -0.05860 0.000001000.00000 72 D26 0.01418 0.01418 0.000001000.00000 73 D27 -0.05872 -0.05872 0.000001000.00000 74 D28 0.01430 0.01430 0.000001000.00000 75 D29 -0.05860 -0.05860 0.000001000.00000 76 D30 0.08429 0.08429 0.000001000.00000 77 D31 0.08417 0.08417 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03926 0.03926 0.000001000.00000 80 D34 0.09122 0.09122 0.000001000.00000 81 D35 -0.09122 -0.09122 0.000001000.00000 82 D36 -0.05196 -0.05196 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03926 -0.03926 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05196 0.05196 0.000001000.00000 87 D41 -0.08429 -0.08429 0.000001000.00000 88 D42 -0.08417 -0.08417 0.000001000.00000 RFO step: Lambda0=1.813436939D-02 Lambda=-2.86082393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.06510397 RMS(Int)= 0.00085307 Iteration 2 RMS(Cart)= 0.00134837 RMS(Int)= 0.00024597 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00024597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59893 0.01530 0.00000 -0.01950 -0.01969 2.57924 R2 2.03988 -0.00007 0.00000 -0.00197 -0.00197 2.03791 R3 2.04037 -0.00835 0.00000 -0.00186 -0.00186 2.03851 R4 2.59894 0.01530 0.00000 0.02533 0.02515 2.62409 R5 2.03510 -0.00401 0.00000 -0.00004 -0.00004 2.03506 R6 7.12713 -0.02423 0.00000 -0.18851 -0.18846 6.93867 R7 2.03988 -0.00007 0.00000 -0.00154 -0.00154 2.03834 R8 2.04037 -0.00835 0.00000 -0.00302 -0.00302 2.03734 R9 2.59893 0.01530 0.00000 -0.01554 -0.01572 2.58322 R10 2.04037 -0.00835 0.00000 -0.00172 -0.00172 2.03865 R11 2.03988 -0.00007 0.00000 -0.00180 -0.00180 2.03809 R12 2.59894 0.01530 0.00000 0.02137 0.02119 2.62012 R13 2.03510 -0.00401 0.00000 -0.00004 -0.00004 2.03506 R14 2.04037 -0.00835 0.00000 -0.00317 -0.00317 2.03720 R15 2.03988 -0.00007 0.00000 -0.00172 -0.00172 2.03817 R16 7.12713 -0.02423 0.00000 -0.12378 -0.12356 7.00357 A1 1.96127 0.01612 0.00000 0.03345 0.03370 1.99497 A2 2.26514 -0.01511 0.00000 -0.02144 -0.02225 2.24289 A3 1.97976 0.00305 0.00000 0.00300 0.00286 1.98261 A4 2.11246 0.03513 0.00000 0.01565 0.01564 2.12810 A5 2.08470 -0.01765 0.00000 -0.00417 -0.00423 2.08047 A6 2.08470 -0.01765 0.00000 -0.01227 -0.01233 2.07237 A7 0.97431 -0.01437 0.00000 0.03287 0.03282 1.00713 A8 1.96126 0.01613 0.00000 -0.00383 -0.00349 1.95777 A9 2.26514 -0.01511 0.00000 -0.01610 -0.01634 2.24880 A10 2.39696 0.00182 0.00000 -0.00680 -0.00698 2.38998 A11 1.74052 -0.00428 0.00000 -0.01427 -0.01389 1.72663 A12 1.97976 0.00305 0.00000 0.01149 0.01119 1.99095 A13 0.97430 -0.01437 0.00000 -0.04160 -0.04195 0.93234 A14 1.74053 -0.00428 0.00000 -0.00819 -0.00834 1.73219 A15 2.39695 0.00182 0.00000 0.01197 0.01212 2.40907 A16 2.26514 -0.01511 0.00000 -0.02195 -0.02256 2.24258 A17 1.96127 0.01612 0.00000 0.03218 0.03244 1.99371 A18 1.97976 0.00305 0.00000 0.00220 0.00210 1.98186 A19 2.11246 0.03513 0.00000 0.01565 0.01522 2.12768 A20 2.08470 -0.01765 0.00000 -0.00456 -0.00440 2.08030 A21 2.08470 -0.01765 0.00000 -0.01189 -0.01174 2.07296 A22 2.26514 -0.01511 0.00000 -0.01559 -0.01572 2.24942 A23 1.96126 0.01613 0.00000 -0.00255 -0.00242 1.95884 A24 1.97976 0.00305 0.00000 0.01229 0.01216 1.99192 A25 0.97430 -0.01437 0.00000 -0.05018 -0.05038 0.92392 A26 2.39695 0.00182 0.00000 0.01418 0.01423 2.41118 A27 1.74053 -0.00428 0.00000 -0.00826 -0.00840 1.73213 A28 0.97431 -0.01437 0.00000 0.02429 0.02443 0.99874 A29 1.74052 -0.00428 0.00000 -0.01433 -0.01412 1.72640 A30 2.39696 0.00182 0.00000 -0.00459 -0.00477 2.39219 D1 -2.75791 -0.01333 0.00000 -0.05883 -0.05906 -2.81697 D2 0.43927 -0.00932 0.00000 -0.04170 -0.04176 0.39751 D3 -0.06200 0.00008 0.00000 -0.01425 -0.01461 -0.07662 D4 3.13518 0.00410 0.00000 0.00289 0.00269 3.13787 D5 -1.20441 0.00777 0.00000 0.00135 0.00179 -1.20262 D6 2.75790 0.01333 0.00000 0.00979 0.00992 2.76782 D7 0.06201 -0.00008 0.00000 0.02953 0.02934 0.09135 D8 1.88159 0.00375 0.00000 -0.01553 -0.01519 1.86641 D9 -0.43928 0.00932 0.00000 -0.00709 -0.00705 -0.44633 D10 -3.13517 -0.00410 0.00000 0.01265 0.01237 -3.12280 D11 -3.14158 0.00000 0.00000 -0.01666 -0.01683 3.12478 D12 -0.83878 -0.01044 0.00000 -0.02246 -0.02209 -0.86086 D13 1.62872 -0.00911 0.00000 -0.01408 -0.01386 1.61485 D14 -1.62869 0.00911 0.00000 0.01908 0.01864 -1.61005 D15 0.67411 -0.00133 0.00000 0.01328 0.01338 0.68749 D16 -3.14159 0.00000 0.00000 0.02166 0.02160 -3.11998 D17 0.83881 0.01044 0.00000 0.00539 0.00518 0.84399 D18 -3.14158 0.00000 0.00000 -0.00040 -0.00008 3.14153 D19 -0.67409 0.00133 0.00000 0.00798 0.00815 -0.66594 D20 1.20442 -0.00777 0.00000 -0.05281 -0.05261 1.15180 D21 -1.88159 -0.00375 0.00000 -0.03568 -0.03541 -1.91700 D22 -0.06200 0.00008 0.00000 -0.01568 -0.01595 -0.07795 D23 3.13518 0.00410 0.00000 0.00145 0.00125 3.13643 D24 -2.75791 -0.01333 0.00000 -0.05292 -0.05314 -2.81104 D25 0.43927 -0.00932 0.00000 -0.03579 -0.03593 0.40334 D26 0.06201 -0.00008 0.00000 0.02810 0.02799 0.09000 D27 2.75790 0.01333 0.00000 0.01571 0.01570 2.77360 D28 -3.13517 -0.00410 0.00000 0.01121 0.01108 -3.12409 D29 -0.43928 0.00932 0.00000 -0.00118 -0.00120 -0.44049 D30 1.20442 -0.00777 0.00000 -0.06130 -0.06111 1.14330 D31 -1.88159 -0.00375 0.00000 -0.04416 -0.04381 -1.92540 D32 -3.14158 0.00000 0.00000 -0.01666 -0.01721 3.12440 D33 0.83881 0.01044 0.00000 0.00144 0.00100 0.83981 D34 -1.62869 0.00911 0.00000 0.00989 0.00936 -1.61933 D35 1.62871 -0.00911 0.00000 -0.00489 -0.00483 1.62389 D36 -0.67408 0.00133 0.00000 0.01321 0.01338 -0.66070 D37 -3.14159 0.00000 0.00000 0.02166 0.02174 -3.11985 D38 -0.83878 -0.01044 0.00000 -0.01850 -0.01821 -0.85699 D39 -3.14158 0.00000 0.00000 -0.00040 0.00000 -3.14158 D40 0.67411 -0.00133 0.00000 0.00804 0.00836 0.68247 D41 -1.20441 0.00777 0.00000 0.00984 0.00993 -1.19448 D42 1.88159 0.00375 0.00000 -0.00705 -0.00698 1.87462 Item Value Threshold Converged? Maximum Force 0.035134 0.000450 NO RMS Force 0.011300 0.000300 NO Maximum Displacement 0.275467 0.001800 NO RMS Displacement 0.064796 0.001200 NO Predicted change in Energy=-1.811068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175072 1.154789 -1.105965 2 6 0 -0.013827 1.351943 -0.465233 3 6 0 -0.101048 1.410483 0.919394 4 6 0 0.701061 -1.696020 -0.866176 5 6 0 0.611055 -1.534886 0.488287 6 6 0 -0.589757 -1.232822 1.112161 7 1 0 1.170847 1.438198 -2.146469 8 1 0 -0.921075 1.397980 -1.043603 9 1 0 1.507739 -1.578059 1.083118 10 1 0 -1.576157 -1.161693 0.683063 11 1 0 -0.582036 -1.491446 2.159218 12 1 0 2.164180 1.087693 -0.680733 13 1 0 -0.991265 1.922081 1.249925 14 1 0 0.693174 1.394376 1.648285 15 1 0 -0.091678 -1.685082 -1.597796 16 1 0 1.579899 -2.230193 -1.190960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364876 0.000000 3 C 2.407476 1.388606 0.000000 4 C 2.899879 3.156248 3.671785 0.000000 5 C 3.177123 3.103781 3.060742 1.366981 0.000000 6 C 3.706129 3.082350 2.695006 2.407194 1.386510 7 H 1.078418 2.058505 3.319337 3.418065 4.011799 8 H 2.111129 1.076908 2.127430 3.497948 3.646342 9 H 3.517274 3.646569 3.397997 2.112911 1.076908 10 H 4.016960 3.174559 2.974540 2.805596 2.227354 11 H 4.555371 3.910941 3.192131 3.292598 2.053622 12 H 1.078730 2.204537 2.792106 3.150264 3.264464 13 H 3.291196 2.054802 1.078643 4.520233 3.885633 14 H 2.806337 2.229038 1.078114 3.984109 3.151653 15 H 3.148241 3.242264 3.989844 1.078806 2.206385 16 H 3.410163 3.987272 4.531413 1.078509 2.059607 6 7 8 9 10 6 C 0.000000 7 H 4.566480 0.000000 8 H 3.417339 2.365179 0.000000 9 H 2.125917 4.431877 4.390774 0.000000 10 H 1.078039 4.723527 3.156332 3.137486 0.000000 11 H 1.078552 5.494938 4.326868 2.352159 1.809985 12 H 4.022863 1.804978 3.121979 3.263176 4.572722 13 H 3.183331 4.055165 2.353694 4.303931 3.189528 14 H 2.972459 3.824951 3.138802 3.133417 3.551760 15 H 2.792219 3.413193 3.240416 3.123602 2.771269 16 H 3.317608 3.812796 4.409107 2.366838 3.822871 11 12 13 14 15 11 H 0.000000 12 H 4.717942 0.000000 13 H 3.556184 3.792160 0.000000 14 H 3.196119 2.771685 1.809558 0.000000 15 H 3.793824 3.690282 4.682990 4.542697 0.000000 16 H 4.055047 3.407357 5.459870 4.688827 1.804669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458366 -1.181913 0.233994 2 6 0 1.494461 0.016602 -0.418040 3 6 0 1.297146 1.220130 0.245897 4 6 0 -1.403168 -1.221105 -0.234390 5 6 0 -1.494273 -0.023425 0.418219 6 6 0 -1.352427 1.185528 -0.245652 7 1 0 1.925969 -1.992795 -0.301546 8 1 0 1.613514 0.029114 -1.488274 9 1 0 -1.613870 -0.016177 1.488441 10 1 0 -1.238602 1.368205 -1.301986 11 1 0 -1.796744 2.004240 0.298008 12 1 0 1.349301 -1.368542 1.290845 13 1 0 1.708996 2.056558 -0.296539 14 1 0 1.176221 1.397710 1.302388 15 1 0 -1.286774 -1.402625 -1.291427 16 1 0 -1.838642 -2.050590 0.299930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5027284 2.6812717 1.9172598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.3172041150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.543674034 A.U. after 14 cycles Convg = 0.2708D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010500792 0.000301289 -0.025053269 2 6 0.038868906 -0.005026102 0.017030251 3 6 -0.035815986 -0.016972643 0.008017879 4 6 0.027006549 -0.005581154 0.001048035 5 6 -0.029529245 0.001916752 -0.032166402 6 6 0.010476430 0.025037104 0.030258578 7 1 0.004663527 -0.015798675 -0.004238271 8 1 0.003506259 0.008940730 0.001560431 9 1 -0.004292559 -0.008732525 -0.000349571 10 1 0.011599872 -0.004075653 -0.009279700 11 1 -0.007232074 0.014632636 0.003643427 12 1 -0.011487266 0.000597979 0.008929953 13 1 -0.002415649 -0.011742798 0.011378300 14 1 0.003898884 -0.000375984 -0.014943579 15 1 -0.003089276 0.003563849 0.013862980 16 1 0.004342420 0.013315194 -0.009699043 ------------------------------------------------------------------- Cartesian Forces: Max 0.038868906 RMS 0.014963622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030429967 RMS 0.010597838 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 --- -0.15490 -0.00430 0.00588 0.00743 0.01402 Eigenvalues --- 0.01476 0.01641 0.01782 0.01837 0.01851 Eigenvalues --- 0.02062 0.02197 0.02204 0.02330 0.02406 Eigenvalues --- 0.02633 0.03527 0.06194 0.06943 0.06974 Eigenvalues --- 0.07239 0.07508 0.07540 0.07822 0.11383 Eigenvalues --- 0.14466 0.14546 0.23667 0.37867 0.37957 Eigenvalues --- 0.38169 0.38214 0.38666 0.38676 0.38760 Eigenvalues --- 0.38771 0.38792 0.38907 0.43420 0.45648 Eigenvalues --- 0.51935 0.597231000.000001000.000001000.00000 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: A28 A7 A25 A13 D30 1 0.26526 0.26494 -0.25484 -0.25423 -0.17957 D20 D31 D42 D21 D8 1 -0.17879 -0.17567 -0.17541 -0.17490 -0.17486 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04036 -0.04036 -0.00116 0.01837 2 R2 0.00170 -0.00170 -0.01827 -0.00430 3 R3 0.00141 -0.00141 -0.00022 0.00588 4 R4 -0.03782 0.03782 -0.00004 0.00743 5 R5 0.00000 0.00000 -0.00013 0.01402 6 R6 0.64412 -0.64412 -0.00045 0.01476 7 R7 -0.00171 0.00171 0.00927 0.01641 8 R8 -0.00143 0.00143 0.00523 0.01782 9 R9 -0.04052 0.04052 0.01293 -0.15490 10 R10 -0.00142 0.00142 0.00027 0.01851 11 R11 -0.00171 0.00171 0.00004 0.02062 12 R12 0.03784 -0.03784 -0.00008 0.02197 13 R13 0.00000 0.00000 -0.00081 0.02204 14 R14 0.00141 -0.00141 -0.00268 0.02330 15 R15 0.00170 -0.00170 0.00013 0.02406 16 R16 -0.64444 0.64444 -0.00005 0.02633 17 A1 -0.01223 0.01223 0.00551 0.03527 18 A2 -0.00298 0.00298 -0.00011 0.06194 19 A3 -0.00759 0.00759 -0.01294 0.06943 20 A4 -0.00299 0.00299 -0.01519 0.06974 21 A5 -0.00183 0.00183 0.00007 0.07239 22 A6 0.00482 -0.00482 0.00607 0.07508 23 A7 -0.08350 0.08350 0.00005 0.07540 24 A8 0.01083 -0.01083 -0.00116 0.07822 25 A9 0.00603 -0.00603 -0.00001 0.11383 26 A10 0.02225 -0.02225 0.00006 0.14466 27 A11 -0.00260 0.00260 -0.00002 0.14546 28 A12 0.00978 -0.00978 0.03058 0.23667 29 A13 -0.08442 0.08442 0.00009 0.37867 30 A14 -0.00056 0.00056 0.00006 0.37957 31 A15 0.02126 -0.02126 0.00001 0.38169 32 A16 0.00359 -0.00359 0.00658 0.38214 33 A17 0.01230 -0.01230 -0.00005 0.38666 34 A18 0.00759 -0.00759 -0.00001 0.38676 35 A19 0.00386 -0.00386 -0.00001 0.38760 36 A20 0.00140 -0.00140 -0.00001 0.38771 37 A21 -0.00529 0.00529 -0.00508 0.38792 38 A22 -0.00544 0.00544 -0.00870 0.38907 39 A23 -0.01089 0.01089 0.00039 0.43420 40 A24 -0.00970 0.00970 0.00086 0.45648 41 A25 0.08336 -0.08336 0.01734 0.51935 42 A26 -0.02060 0.02060 -0.00005 0.59723 43 A27 0.00045 -0.00045 0.000001000.00000 44 A28 0.08279 -0.08279 0.000001000.00000 45 A29 0.00241 -0.00241 0.000001000.00000 46 A30 -0.02165 0.02165 0.000001000.00000 47 D1 0.05797 -0.05797 0.000001000.00000 48 D2 0.05770 -0.05770 0.000001000.00000 49 D3 -0.01397 0.01397 0.000001000.00000 50 D4 -0.01424 0.01424 0.000001000.00000 51 D5 0.08146 -0.08146 0.000001000.00000 52 D6 0.05814 -0.05814 0.000001000.00000 53 D7 -0.01285 0.01285 0.000001000.00000 54 D8 0.08146 -0.08146 0.000001000.00000 55 D9 0.05815 -0.05815 0.000001000.00000 56 D10 -0.01284 0.01284 0.000001000.00000 57 D11 -0.00499 0.00499 0.000001000.00000 58 D12 0.03752 -0.03752 0.000001000.00000 59 D13 0.08917 -0.08917 0.000001000.00000 60 D14 -0.09277 0.09277 0.000001000.00000 61 D15 -0.05025 0.05025 0.000001000.00000 62 D16 0.00140 -0.00140 0.000001000.00000 63 D17 -0.04230 0.04230 0.000001000.00000 64 D18 0.00022 -0.00022 0.000001000.00000 65 D19 0.05187 -0.05187 0.000001000.00000 66 D20 -0.08442 0.08442 0.000001000.00000 67 D21 -0.08368 0.08368 0.000001000.00000 68 D22 0.01380 -0.01380 0.000001000.00000 69 D23 0.01454 -0.01454 0.000001000.00000 70 D24 -0.05880 0.05880 0.000001000.00000 71 D25 -0.05807 0.05807 0.000001000.00000 72 D26 0.01309 -0.01309 0.000001000.00000 73 D27 -0.05751 0.05751 0.000001000.00000 74 D28 0.01263 -0.01263 0.000001000.00000 75 D29 -0.05798 0.05798 0.000001000.00000 76 D30 0.08372 -0.08372 0.000001000.00000 77 D31 0.08345 -0.08345 0.000001000.00000 78 D32 0.00491 -0.00491 0.000001000.00000 79 D33 0.04237 -0.04237 0.000001000.00000 80 D34 0.09267 -0.09267 0.000001000.00000 81 D35 -0.08905 0.08905 0.000001000.00000 82 D36 -0.05159 0.05159 0.000001000.00000 83 D37 -0.00130 0.00130 0.000001000.00000 84 D38 -0.03769 0.03769 0.000001000.00000 85 D39 -0.00024 0.00024 0.000001000.00000 86 D40 0.05006 -0.05006 0.000001000.00000 87 D41 -0.08093 0.08093 0.000001000.00000 88 D42 -0.08139 0.08139 0.000001000.00000 RFO step: Lambda0=1.844287720D-02 Lambda=-2.62203430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.019 Iteration 1 RMS(Cart)= 0.04018181 RMS(Int)= 0.00044407 Iteration 2 RMS(Cart)= 0.00055664 RMS(Int)= 0.00012067 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57924 0.01067 0.00000 -0.01315 -0.01301 2.56623 R2 2.03791 -0.00008 0.00000 -0.00062 -0.00062 2.03730 R3 2.03851 -0.00705 0.00000 -0.00051 -0.00051 2.03799 R4 2.62409 0.01702 0.00000 0.01296 0.01308 2.63716 R5 2.03506 -0.00341 0.00000 0.00001 0.00001 2.03507 R6 6.93867 -0.02437 0.00000 -0.20314 -0.20325 6.73542 R7 2.03834 -0.00009 0.00000 0.00042 0.00042 2.03876 R8 2.03734 -0.00723 0.00000 0.00027 0.00027 2.03761 R9 2.58322 0.00862 0.00000 0.01099 0.01111 2.59433 R10 2.03865 -0.00710 0.00000 0.00034 0.00034 2.03898 R11 2.03809 -0.00014 0.00000 0.00040 0.00040 2.03849 R12 2.62012 0.01839 0.00000 -0.00969 -0.00956 2.61057 R13 2.03506 -0.00342 0.00000 0.00001 0.00001 2.03507 R14 2.03720 -0.00719 0.00000 -0.00058 -0.00058 2.03662 R15 2.03817 -0.00002 0.00000 -0.00060 -0.00060 2.03757 R16 7.00357 -0.02527 0.00000 0.18267 0.18258 7.18615 A1 1.99497 0.01773 0.00000 0.00573 0.00575 2.00072 A2 2.24289 -0.01452 0.00000 -0.00051 -0.00079 2.24210 A3 1.98261 0.00173 0.00000 0.00235 0.00231 1.98492 A4 2.12810 0.03043 0.00000 0.00185 0.00206 2.13016 A5 2.08047 -0.01469 0.00000 0.00029 0.00019 2.08066 A6 2.07237 -0.01596 0.00000 -0.00223 -0.00233 2.07004 A7 1.00713 -0.00705 0.00000 0.02674 0.02700 1.03413 A8 1.95777 0.01167 0.00000 -0.00356 -0.00351 1.95426 A9 2.24880 -0.01302 0.00000 -0.00275 -0.00301 2.24579 A10 2.38998 0.00055 0.00000 -0.00688 -0.00712 2.38285 A11 1.72663 -0.00442 0.00000 0.00004 0.00014 1.72677 A12 1.99095 0.00341 0.00000 -0.00226 -0.00232 1.98863 A13 0.93234 -0.01985 0.00000 0.02242 0.02271 0.95505 A14 1.73219 -0.00347 0.00000 -0.00032 -0.00025 1.73194 A15 2.40907 0.00365 0.00000 -0.00547 -0.00573 2.40334 A16 2.24258 -0.01449 0.00000 -0.00248 -0.00269 2.23989 A17 1.99371 0.01784 0.00000 -0.00159 -0.00157 1.99214 A18 1.98186 0.00173 0.00000 -0.00221 -0.00224 1.97962 A19 2.12768 0.03039 0.00000 -0.00022 -0.00017 2.12751 A20 2.08030 -0.01470 0.00000 -0.00065 -0.00068 2.07962 A21 2.07296 -0.01591 0.00000 0.00080 0.00078 2.07374 A22 2.24942 -0.01302 0.00000 0.00070 0.00049 2.24991 A23 1.95884 0.01155 0.00000 0.00292 0.00292 1.96176 A24 1.99192 0.00346 0.00000 0.00360 0.00359 1.99551 A25 0.92392 -0.01977 0.00000 -0.02784 -0.02752 0.89640 A26 2.41118 0.00331 0.00000 0.00703 0.00678 2.41796 A27 1.73213 -0.00322 0.00000 -0.00058 -0.00053 1.73160 A28 0.99874 -0.00689 0.00000 -0.02300 -0.02269 0.97605 A29 1.72640 -0.00424 0.00000 -0.00148 -0.00146 1.72495 A30 2.39219 0.00020 0.00000 0.00623 0.00601 2.39819 D1 -2.81697 -0.01628 0.00000 -0.02091 -0.02078 -2.83774 D2 0.39751 -0.01191 0.00000 -0.01955 -0.01946 0.37805 D3 -0.07662 0.00039 0.00000 0.00301 0.00298 -0.07364 D4 3.13787 0.00475 0.00000 0.00437 0.00430 -3.14102 D5 -1.20262 0.00455 0.00000 -0.02372 -0.02373 -1.22635 D6 2.76782 0.00937 0.00000 -0.01660 -0.01672 2.75111 D7 0.09135 0.00202 0.00000 0.00597 0.00594 0.09729 D8 1.86641 0.00024 0.00000 -0.02498 -0.02493 1.84147 D9 -0.44633 0.00506 0.00000 -0.01786 -0.01793 -0.46426 D10 -3.12280 -0.00229 0.00000 0.00471 0.00473 -3.11807 D11 3.12478 -0.00292 0.00000 0.00063 0.00070 3.12548 D12 -0.86086 -0.01035 0.00000 -0.01228 -0.01214 -0.87300 D13 1.61485 -0.00729 0.00000 -0.02708 -0.02702 1.58784 D14 -1.61005 0.00781 0.00000 0.02842 0.02839 -1.58166 D15 0.68749 0.00038 0.00000 0.01551 0.01555 0.70304 D16 -3.11998 0.00344 0.00000 0.00071 0.00067 -3.11931 D17 0.84399 0.00764 0.00000 0.01303 0.01294 0.85694 D18 3.14153 0.00020 0.00000 0.00011 0.00011 -3.14155 D19 -0.66594 0.00326 0.00000 -0.01469 -0.01477 -0.68071 D20 1.15180 -0.01198 0.00000 0.02158 0.02165 1.17346 D21 -1.91700 -0.00757 0.00000 0.02269 0.02268 -1.89432 D22 -0.07795 0.00028 0.00000 -0.00536 -0.00534 -0.08329 D23 3.13643 0.00469 0.00000 -0.00425 -0.00431 3.13212 D24 -2.81104 -0.01653 0.00000 0.01400 0.01415 -2.79689 D25 0.40334 -0.01212 0.00000 0.01511 0.01518 0.41852 D26 0.09000 0.00203 0.00000 -0.00174 -0.00173 0.08827 D27 2.77360 0.00923 0.00000 0.01812 0.01796 2.79156 D28 -3.12409 -0.00233 0.00000 -0.00291 -0.00282 -3.12690 D29 -0.44049 0.00488 0.00000 0.01695 0.01688 -0.42361 D30 1.14330 -0.01133 0.00000 -0.02870 -0.02867 1.11463 D31 -1.92540 -0.00696 0.00000 -0.02734 -0.02736 -1.95276 D32 3.12440 -0.00300 0.00000 -0.00239 -0.00245 3.12195 D33 0.83981 0.00770 0.00000 -0.01237 -0.01255 0.82727 D34 -1.61933 0.00801 0.00000 -0.02708 -0.02715 -1.64648 D35 1.62389 -0.00749 0.00000 0.02631 0.02632 1.65021 D36 -0.66070 0.00321 0.00000 0.01632 0.01623 -0.64447 D37 -3.11985 0.00351 0.00000 0.00161 0.00163 -3.11822 D38 -0.85699 -0.01051 0.00000 0.01020 0.01033 -0.84665 D39 -3.14158 0.00018 0.00000 0.00022 0.00024 -3.14134 D40 0.68247 0.00049 0.00000 -0.01449 -0.01436 0.66810 D41 -1.19448 0.00396 0.00000 0.02493 0.02484 -1.16964 D42 1.87462 -0.00040 0.00000 0.02376 0.02375 1.89837 Item Value Threshold Converged? Maximum Force 0.030430 0.000450 NO RMS Force 0.010598 0.000300 NO Maximum Displacement 0.113417 0.001800 NO RMS Displacement 0.040459 0.001200 NO Predicted change in Energy=-9.150173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193942 1.187686 -1.138444 2 6 0 0.007332 1.344109 -0.496863 3 6 0 -0.085132 1.360773 0.895496 4 6 0 0.687286 -1.652985 -0.843579 5 6 0 0.591129 -1.526779 0.520082 6 6 0 -0.611236 -1.258999 1.145402 7 1 0 1.185941 1.480942 -2.175853 8 1 0 -0.900427 1.389939 -1.074455 9 1 0 1.487358 -1.570990 1.115529 10 1 0 -1.597142 -1.189974 0.715602 11 1 0 -0.599628 -1.526271 2.189922 12 1 0 2.182979 1.123157 -0.713336 13 1 0 -0.978200 1.862063 1.234748 14 1 0 0.709743 1.342310 1.623829 15 1 0 -0.106217 -1.639273 -1.574586 16 1 0 1.568456 -2.178367 -1.176980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357991 0.000000 3 C 2.408922 1.395526 0.000000 4 C 2.900527 3.092753 3.564232 0.000000 5 C 3.237655 3.101128 2.989352 1.372860 0.000000 6 C 3.802747 3.139400 2.683737 2.407785 1.381453 7 H 1.078091 2.055930 3.326147 3.441673 4.082678 8 H 2.105085 1.076911 2.132197 3.439989 3.643423 9 H 3.574461 3.645283 3.334122 2.117768 1.076911 10 H 4.108638 3.235118 2.970665 2.804289 2.222655 11 H 4.654081 3.978227 3.205505 3.297625 2.050919 12 H 1.078459 2.197526 2.790901 3.156109 3.328283 13 H 3.287100 2.058647 1.078867 4.410084 3.802340 14 H 2.808649 2.233992 1.078256 3.880773 3.076361 15 H 3.142026 3.174106 3.886133 1.078984 2.210561 16 H 3.387042 3.912481 4.422106 1.078723 2.063917 6 7 8 9 10 6 C 0.000000 7 H 4.665603 0.000000 8 H 3.468179 2.360994 0.000000 9 H 2.121869 4.498703 4.389150 0.000000 10 H 1.077730 4.820774 3.216468 3.133569 0.000000 11 H 1.078235 5.593887 4.387586 2.347728 1.811560 12 H 4.115484 1.805838 3.115922 3.329723 4.656367 13 H 3.143830 4.057210 2.358255 4.228361 3.157140 14 H 2.956465 3.831914 3.142555 3.057837 3.543876 15 H 2.792488 3.430297 3.171281 3.127437 2.769420 16 H 3.315080 3.812428 4.340357 2.372990 3.818350 11 12 13 14 15 11 H 0.000000 12 H 4.815731 0.000000 13 H 3.540689 3.786035 0.000000 14 H 3.203696 2.771424 1.808502 0.000000 15 H 3.798387 3.689606 4.572971 4.448088 0.000000 16 H 4.057320 3.390083 5.350417 4.580075 1.803675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614189 1.053048 0.232449 2 6 0 -1.487659 -0.133018 -0.416686 3 6 0 -1.124452 -1.305520 0.247251 4 6 0 1.235784 1.321308 -0.235259 5 6 0 1.486544 0.140097 0.417891 6 6 0 1.503272 -1.071551 -0.245467 7 1 0 -2.171317 1.802749 -0.305916 8 1 0 -1.604655 -0.161583 -1.486842 9 1 0 1.607770 0.147771 1.487929 10 1 0 1.410354 -1.266559 -1.301327 11 1 0 2.037035 -1.832132 0.301529 12 1 0 -1.527114 1.252260 1.288767 13 1 0 -1.435602 -2.187171 -0.291107 14 1 0 -0.983502 -1.465282 1.304249 15 1 0 1.098559 1.485240 -1.292852 16 1 0 1.572675 2.198521 0.294501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347204 2.6771902 1.9206474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 215.4650636087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.543637441 A.U. after 14 cycles Convg = 0.7138D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006729092 -0.001261061 -0.025023638 2 6 0.032378674 -0.004820302 0.024115742 3 6 -0.036941302 -0.014957767 0.006408263 4 6 0.027345174 -0.008129971 0.005176594 5 6 -0.024442768 -0.000437816 -0.041073423 6 6 0.008632281 0.028235029 0.029387816 7 1 0.004924884 -0.015354575 -0.004467783 8 1 0.003156378 0.008899251 0.002001315 9 1 -0.004038872 -0.008791277 -0.000730035 10 1 0.011382466 -0.004029210 -0.009182029 11 1 -0.007621221 0.014790207 0.004053921 12 1 -0.011169286 0.000242521 0.008693504 13 1 -0.001946142 -0.011314690 0.010767382 14 1 0.003879253 -0.000097252 -0.014991658 15 1 -0.003105301 0.003424554 0.013979341 16 1 0.004294873 0.013602360 -0.009115313 ------------------------------------------------------------------- Cartesian Forces: Max 0.041073423 RMS 0.015137105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030071077 RMS 0.010629029 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 --- -0.15436 -0.00423 0.00587 0.00744 0.01413 Eigenvalues --- 0.01476 0.01638 0.01787 0.01853 0.02062 Eigenvalues --- 0.02112 0.02197 0.02203 0.02329 0.02411 Eigenvalues --- 0.02634 0.03531 0.06193 0.06934 0.06964 Eigenvalues --- 0.07238 0.07505 0.07538 0.07819 0.11381 Eigenvalues --- 0.14466 0.14546 0.23614 0.37867 0.37957 Eigenvalues --- 0.38170 0.38214 0.38666 0.38676 0.38760 Eigenvalues --- 0.38771 0.38791 0.38906 0.43416 0.45653 Eigenvalues --- 0.51899 0.598391000.000001000.000001000.00000 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: A28 A7 A25 A13 D30 1 0.26610 0.26517 -0.25537 -0.25217 -0.18255 D31 D42 D41 D20 D8 1 -0.17803 -0.17670 -0.17654 -0.17475 -0.17332 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03981 -0.03981 -0.00815 0.02112 2 R2 0.00168 -0.00168 -0.01803 -0.00423 3 R3 0.00139 -0.00139 -0.00020 0.00587 4 R4 -0.03754 0.03754 -0.00014 0.00744 5 R5 0.00000 0.00000 -0.00084 0.01413 6 R6 0.64280 -0.64280 -0.00042 0.01476 7 R7 -0.00173 0.00173 -0.00891 0.01638 8 R8 -0.00147 0.00147 0.00537 0.01787 9 R9 -0.04096 0.04096 0.00123 0.01853 10 R10 -0.00145 0.00145 0.00015 0.02062 11 R11 -0.00174 0.00174 0.01345 -0.15436 12 R12 0.03772 -0.03772 -0.00040 0.02197 13 R13 0.00000 0.00000 -0.00075 0.02203 14 R14 0.00137 -0.00137 -0.00257 0.02329 15 R15 0.00168 -0.00168 0.00046 0.02411 16 R16 -0.64536 0.64536 0.00014 0.02634 17 A1 -0.01202 0.01202 0.00545 0.03531 18 A2 -0.00114 0.00114 -0.00068 0.06193 19 A3 -0.00757 0.00757 -0.01574 0.06934 20 A4 -0.00058 0.00058 -0.01185 0.06964 21 A5 -0.00301 0.00301 0.00013 0.07238 22 A6 0.00351 -0.00351 0.00601 0.07505 23 A7 -0.08557 0.08557 0.00067 0.07538 24 A8 0.01059 -0.01059 -0.00098 0.07819 25 A9 0.00786 -0.00786 -0.00004 0.11381 26 A10 0.02426 -0.02426 0.00044 0.14466 27 A11 -0.00345 0.00345 -0.00005 0.14546 28 A12 0.01013 -0.01013 0.03021 0.23614 29 A13 -0.08767 0.08767 0.00010 0.37867 30 A14 -0.00104 0.00104 0.00043 0.37957 31 A15 0.02344 -0.02344 0.00009 0.38170 32 A16 0.00529 -0.00529 0.00650 0.38214 33 A17 0.01256 -0.01256 -0.00005 0.38666 34 A18 0.00760 -0.00760 -0.00010 0.38676 35 A19 0.00664 -0.00664 -0.00007 0.38760 36 A20 -0.00001 0.00001 -0.00006 0.38771 37 A21 -0.00676 0.00676 -0.00501 0.38791 38 A22 -0.00377 0.00377 -0.00860 0.38906 39 A23 -0.01103 0.01103 0.00045 0.43416 40 A24 -0.00957 0.00957 -0.00592 0.45653 41 A25 0.08020 -0.08020 0.01726 0.51899 42 A26 -0.01879 0.01879 -0.00103 0.59839 43 A27 0.00027 -0.00027 0.000001000.00000 44 A28 0.08071 -0.08071 0.000001000.00000 45 A29 0.00210 -0.00210 0.000001000.00000 46 A30 -0.02009 0.02009 0.000001000.00000 47 D1 0.05551 -0.05551 0.000001000.00000 48 D2 0.05662 -0.05662 0.000001000.00000 49 D3 -0.01441 0.01441 0.000001000.00000 50 D4 -0.01330 0.01330 0.000001000.00000 51 D5 0.08316 -0.08316 0.000001000.00000 52 D6 0.06008 -0.06008 0.000001000.00000 53 D7 -0.01196 0.01196 0.000001000.00000 54 D8 0.08179 -0.08179 0.000001000.00000 55 D9 0.05871 -0.05871 0.000001000.00000 56 D10 -0.01333 0.01333 0.000001000.00000 57 D11 -0.00555 0.00555 0.000001000.00000 58 D12 0.03698 -0.03698 0.000001000.00000 59 D13 0.08948 -0.08948 0.000001000.00000 60 D14 -0.09323 0.09323 0.000001000.00000 61 D15 -0.05070 0.05070 0.000001000.00000 62 D16 0.00180 -0.00180 0.000001000.00000 63 D17 -0.04232 0.04232 0.000001000.00000 64 D18 0.00020 -0.00020 0.000001000.00000 65 D19 0.05271 -0.05271 0.000001000.00000 66 D20 -0.08679 0.08679 0.000001000.00000 67 D21 -0.08463 0.08463 0.000001000.00000 68 D22 0.01322 -0.01322 0.000001000.00000 69 D23 0.01539 -0.01539 0.000001000.00000 70 D24 -0.06140 0.06140 0.000001000.00000 71 D25 -0.05924 0.05924 0.000001000.00000 72 D26 0.01375 -0.01375 0.000001000.00000 73 D27 -0.05564 0.05564 0.000001000.00000 74 D28 0.01187 -0.01187 0.000001000.00000 75 D29 -0.05752 0.05752 0.000001000.00000 76 D30 0.08187 -0.08187 0.000001000.00000 77 D31 0.08298 -0.08298 0.000001000.00000 78 D32 0.00492 -0.00492 0.000001000.00000 79 D33 0.04283 -0.04283 0.000001000.00000 80 D34 0.09253 -0.09253 0.000001000.00000 81 D35 -0.08865 0.08865 0.000001000.00000 82 D36 -0.05074 0.05074 0.000001000.00000 83 D37 -0.00105 0.00105 0.000001000.00000 84 D38 -0.03821 0.03821 0.000001000.00000 85 D39 -0.00030 0.00030 0.000001000.00000 86 D40 0.04939 -0.04939 0.000001000.00000 87 D41 -0.07943 0.07943 0.000001000.00000 88 D42 -0.08131 0.08131 0.000001000.00000 RFO step: Lambda0=2.390182491D-02 Lambda=-2.58078750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.03901531 RMS(Int)= 0.00342582 Iteration 2 RMS(Cart)= 0.00499542 RMS(Int)= 0.00017166 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00017163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56623 0.01675 0.00000 -0.01597 -0.01584 2.55039 R2 2.03730 0.00009 0.00000 -0.00104 -0.00104 2.03626 R3 2.03799 -0.00683 0.00000 -0.00083 -0.00083 2.03716 R4 2.63716 0.01337 0.00000 0.01882 0.01889 2.65605 R5 2.03507 -0.00336 0.00000 0.00003 0.00003 2.03509 R6 6.73542 -0.02127 0.00000 -0.23321 -0.23335 6.50207 R7 2.03876 -0.00026 0.00000 0.00001 0.00001 2.03877 R8 2.03761 -0.00727 0.00000 -0.00040 -0.00040 2.03720 R9 2.59433 0.00195 0.00000 0.00479 0.00486 2.59919 R10 2.03898 -0.00714 0.00000 -0.00006 -0.00006 2.03893 R11 2.03849 -0.00030 0.00000 -0.00007 -0.00007 2.03842 R12 2.61057 0.02230 0.00000 -0.00208 -0.00194 2.60863 R13 2.03507 -0.00340 0.00000 0.00002 0.00002 2.03508 R14 2.03662 -0.00701 0.00000 -0.00122 -0.00122 2.03540 R15 2.03757 0.00018 0.00000 -0.00092 -0.00092 2.03665 R16 7.18615 -0.02773 0.00000 0.13459 0.13456 7.32071 A1 2.00072 0.01744 0.00000 0.01381 0.01386 2.01458 A2 2.24210 -0.01453 0.00000 -0.00703 -0.00748 2.23462 A3 1.98492 0.00165 0.00000 0.00273 0.00266 1.98758 A4 2.13016 0.03007 0.00000 0.00536 0.00585 2.13601 A5 2.08066 -0.01434 0.00000 -0.00066 -0.00090 2.07976 A6 2.07004 -0.01594 0.00000 -0.00503 -0.00528 2.06477 A7 1.03413 -0.00712 0.00000 0.03319 0.03330 1.06743 A8 1.95426 0.01177 0.00000 -0.00436 -0.00419 1.95007 A9 2.24579 -0.01287 0.00000 -0.00732 -0.00765 2.23813 A10 2.38285 0.00158 0.00000 -0.00787 -0.00813 2.37472 A11 1.72677 -0.00495 0.00000 -0.00265 -0.00238 1.72439 A12 1.98863 0.00325 0.00000 0.00031 0.00011 1.98874 A13 0.95505 -0.02030 0.00000 0.01057 0.01077 0.96582 A14 1.73194 -0.00422 0.00000 -0.00260 -0.00253 1.72941 A15 2.40334 0.00478 0.00000 -0.00200 -0.00222 2.40113 A16 2.23989 -0.01431 0.00000 -0.00864 -0.00875 2.23114 A17 1.99214 0.01814 0.00000 0.00747 0.00749 1.99963 A18 1.97962 0.00169 0.00000 -0.00192 -0.00191 1.97772 A19 2.12751 0.02969 0.00000 0.00231 0.00205 2.12956 A20 2.07962 -0.01444 0.00000 -0.00079 -0.00066 2.07896 A21 2.07374 -0.01549 0.00000 -0.00190 -0.00177 2.07197 A22 2.24991 -0.01288 0.00000 -0.00350 -0.00361 2.24630 A23 1.96176 0.01090 0.00000 0.00117 0.00105 1.96282 A24 1.99551 0.00361 0.00000 0.00660 0.00668 2.00219 A25 0.89640 -0.01972 0.00000 -0.03786 -0.03749 0.85891 A26 2.41796 0.00241 0.00000 0.00934 0.00908 2.42704 A27 1.73160 -0.00243 0.00000 -0.00217 -0.00215 1.72945 A28 0.97605 -0.00598 0.00000 -0.01316 -0.01277 0.96328 A29 1.72495 -0.00373 0.00000 -0.00479 -0.00487 1.72007 A30 2.39819 -0.00087 0.00000 0.00377 0.00361 2.40180 D1 -2.83774 -0.01554 0.00000 -0.03336 -0.03328 -2.87102 D2 0.37805 -0.01139 0.00000 -0.02796 -0.02785 0.35021 D3 -0.07364 0.00078 0.00000 -0.00092 -0.00107 -0.07471 D4 -3.14102 0.00493 0.00000 0.00448 0.00436 -3.13666 D5 -1.22635 0.00602 0.00000 -0.02116 -0.02095 -1.24730 D6 2.75111 0.00937 0.00000 -0.01411 -0.01413 2.73698 D7 0.09729 0.00206 0.00000 0.01316 0.01305 0.11034 D8 1.84147 0.00194 0.00000 -0.02635 -0.02616 1.81531 D9 -0.46426 0.00529 0.00000 -0.01930 -0.01934 -0.48360 D10 -3.11807 -0.00202 0.00000 0.00797 0.00784 -3.11024 D11 3.12548 -0.00287 0.00000 -0.00245 -0.00214 3.12334 D12 -0.87300 -0.00987 0.00000 -0.01572 -0.01552 -0.88852 D13 1.58784 -0.00666 0.00000 -0.02821 -0.02806 1.55978 D14 -1.58166 0.00717 0.00000 0.03026 0.03028 -1.55138 D15 0.70304 0.00017 0.00000 0.01699 0.01690 0.71994 D16 -3.11931 0.00338 0.00000 0.00450 0.00436 -3.11495 D17 0.85694 0.00730 0.00000 0.01437 0.01445 0.87138 D18 -3.14155 0.00029 0.00000 0.00110 0.00107 -3.14048 D19 -0.68071 0.00351 0.00000 -0.01139 -0.01147 -0.69218 D20 1.17346 -0.01404 0.00000 0.00575 0.00592 1.17938 D21 -1.89432 -0.00954 0.00000 0.01188 0.01192 -1.88240 D22 -0.08329 0.00001 0.00000 -0.00990 -0.00984 -0.09313 D23 3.13212 0.00451 0.00000 -0.00378 -0.00385 3.12827 D24 -2.79689 -0.01732 0.00000 -0.00122 -0.00105 -2.79794 D25 0.41852 -0.01282 0.00000 0.00490 0.00495 0.42347 D26 0.08827 0.00211 0.00000 0.00721 0.00726 0.09552 D27 2.79156 0.00851 0.00000 0.02075 0.02054 2.81211 D28 -3.12690 -0.00234 0.00000 0.00115 0.00133 -3.12557 D29 -0.42361 0.00406 0.00000 0.01470 0.01462 -0.40899 D30 1.11463 -0.00952 0.00000 -0.04098 -0.04101 1.07362 D31 -1.95276 -0.00536 0.00000 -0.03558 -0.03558 -1.98834 D32 3.12195 -0.00339 0.00000 -0.00693 -0.00728 3.11467 D33 0.82727 0.00776 0.00000 -0.01129 -0.01165 0.81562 D34 -1.64648 0.00853 0.00000 -0.02261 -0.02279 -1.66927 D35 1.65021 -0.00799 0.00000 0.02330 0.02324 1.67345 D36 -0.64447 0.00317 0.00000 0.01893 0.01887 -0.62560 D37 -3.11822 0.00393 0.00000 0.00762 0.00773 -3.11049 D38 -0.84665 -0.01100 0.00000 0.00490 0.00502 -0.84164 D39 -3.14134 0.00015 0.00000 0.00053 0.00065 -3.14069 D40 0.66810 0.00091 0.00000 -0.01078 -0.01049 0.65761 D41 -1.16964 0.00197 0.00000 0.02557 0.02533 -1.14431 D42 1.89837 -0.00248 0.00000 0.01951 0.01941 1.91778 Item Value Threshold Converged? Maximum Force 0.030071 0.000450 NO RMS Force 0.010629 0.000300 NO Maximum Displacement 0.171977 0.001800 NO RMS Displacement 0.042736 0.001200 NO Predicted change in Energy=-3.225460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207847 1.219230 -1.170950 2 6 0 0.027460 1.327185 -0.525604 3 6 0 -0.070722 1.286620 0.875896 4 6 0 0.678439 -1.611893 -0.820022 5 6 0 0.573668 -1.510597 0.547669 6 6 0 -0.630895 -1.257514 1.172612 7 1 0 1.198694 1.520182 -2.205572 8 1 0 -0.882249 1.374456 -1.100027 9 1 0 1.467420 -1.557895 1.146607 10 1 0 -1.613999 -1.189581 0.737862 11 1 0 -0.617314 -1.524866 2.216588 12 1 0 2.195435 1.157147 -0.743236 13 1 0 -0.968257 1.771056 1.227632 14 1 0 0.727374 1.264843 1.600288 15 1 0 -0.117814 -1.594120 -1.547900 16 1 0 1.561097 -2.126913 -1.165328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349608 0.000000 3 C 2.414303 1.405520 0.000000 4 C 2.901497 3.024672 3.440750 0.000000 5 C 3.287521 3.082737 2.889186 1.375434 0.000000 6 C 3.873954 3.161968 2.621918 2.410505 1.380427 7 H 1.077542 2.057020 3.340870 3.464146 4.142054 8 H 2.097052 1.076925 2.137888 3.381188 3.627414 9 H 3.626413 3.632280 3.245062 2.119678 1.076919 10 H 4.172379 3.259577 2.921015 2.803680 2.219259 11 H 4.726171 4.008684 3.162383 3.302659 2.050350 12 H 1.078019 2.185497 2.788157 3.158284 3.378376 13 H 3.285291 2.064536 1.078873 4.283555 3.689056 14 H 2.812951 2.239013 1.078042 3.759775 2.972323 15 H 3.132795 3.098422 3.765058 1.078954 2.208287 16 H 3.364742 3.833026 4.299027 1.078687 2.071043 6 7 8 9 10 6 C 0.000000 7 H 4.740793 0.000000 8 H 3.486450 2.360888 0.000000 9 H 2.119866 4.558933 4.378012 0.000000 10 H 1.077087 4.890589 3.238453 3.130155 0.000000 11 H 1.077751 5.667954 4.413184 2.343516 1.814505 12 H 4.182010 1.806575 3.105908 3.387176 4.713021 13 H 3.047799 4.067617 2.362770 4.125652 3.069565 14 H 2.896565 3.843424 3.145569 2.953192 3.500001 15 H 2.788860 3.444503 3.097966 3.126443 2.761689 16 H 3.320640 3.809822 4.270104 2.382771 3.818632 11 12 13 14 15 11 H 0.000000 12 H 4.885213 0.000000 13 H 3.458945 3.777586 0.000000 14 H 3.157608 2.767473 1.808395 0.000000 15 H 3.798114 3.683487 4.444237 4.335793 0.000000 16 H 4.067591 3.371290 5.226667 4.455079 1.802491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750938 0.912183 0.229299 2 6 0 -1.465472 -0.240483 -0.412038 3 6 0 -0.931215 -1.358596 0.251195 4 6 0 1.071901 1.396326 -0.235313 5 6 0 1.463702 0.249214 0.414644 6 6 0 1.610732 -0.953152 -0.247380 7 1 0 -2.385672 1.596366 -0.309314 8 1 0 -1.581486 -0.288516 -1.481618 9 1 0 1.590397 0.270019 1.483882 10 1 0 1.533823 -1.154768 -1.302629 11 1 0 2.216879 -1.654483 0.302409 12 1 0 -1.682507 1.119437 1.284992 13 1 0 -1.135625 -2.274307 -0.281399 14 1 0 -0.771747 -1.493771 1.308774 15 1 0 0.914695 1.536611 -1.293494 16 1 0 1.308982 2.310457 0.285959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117341 2.6944831 1.9420006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2040635935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.546762010 A.U. after 15 cycles Convg = 0.3884D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003132380 -0.000051821 -0.022924196 2 6 0.025880174 -0.005229758 0.027420155 3 6 -0.038609410 -0.016237196 0.006625290 4 6 0.025692019 -0.013015362 0.010204090 5 6 -0.017375169 -0.004024348 -0.050426829 6 6 0.007602129 0.035421098 0.027598322 7 1 0.004585820 -0.014423100 -0.004470499 8 1 0.002618875 0.008620083 0.002505368 9 1 -0.003804993 -0.008622424 -0.000888838 10 1 0.010753040 -0.004694882 -0.008810986 11 1 -0.008176784 0.014470181 0.004228810 12 1 -0.010373707 -0.000418627 0.008020180 13 1 -0.000947281 -0.009845332 0.010040596 14 1 0.003843978 0.000907800 -0.014639264 15 1 -0.002923506 0.003416816 0.013462712 16 1 0.004367195 0.013726874 -0.007944913 ------------------------------------------------------------------- Cartesian Forces: Max 0.050426829 RMS 0.015585457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030248735 RMS 0.010747129 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 --- -0.15386 -0.00338 0.00587 0.00744 0.01418 Eigenvalues --- 0.01474 0.01650 0.01795 0.01857 0.02061 Eigenvalues --- 0.02196 0.02206 0.02249 0.02329 0.02413 Eigenvalues --- 0.02634 0.03552 0.06188 0.06921 0.06957 Eigenvalues --- 0.07233 0.07496 0.07533 0.07813 0.11371 Eigenvalues --- 0.14464 0.14544 0.23453 0.37867 0.37957 Eigenvalues --- 0.38170 0.38214 0.38666 0.38676 0.38760 Eigenvalues --- 0.38771 0.38792 0.38901 0.43422 0.45652 Eigenvalues --- 0.51822 0.598831000.000001000.000001000.00000 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: A28 A7 A25 A13 D30 1 0.26807 0.26754 -0.25423 -0.24836 -0.18518 D31 D41 D42 D8 D5 1 -0.17970 -0.17947 -0.17744 -0.17220 -0.16910 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03924 -0.03924 -0.01570 0.02249 2 R2 0.00164 -0.00164 -0.01726 -0.00338 3 R3 0.00135 -0.00135 -0.00019 0.00587 4 R4 -0.03645 0.03645 -0.00013 0.00744 5 R5 0.00000 0.00000 0.00156 0.01418 6 R6 0.64009 -0.64009 -0.00053 0.01474 7 R7 -0.00177 0.00177 -0.00817 0.01650 8 R8 -0.00153 0.00153 0.00553 0.01795 9 R9 -0.04163 0.04163 0.00207 0.01857 10 R10 -0.00148 0.00148 0.00018 0.02061 11 R11 -0.00178 0.00178 -0.00057 0.02196 12 R12 0.03723 -0.03723 -0.00083 0.02206 13 R13 0.00000 0.00000 0.01686 -0.15386 14 R14 0.00131 -0.00131 -0.00261 0.02329 15 R15 0.00165 -0.00165 0.00054 0.02413 16 R16 -0.64744 0.64744 0.00009 0.02634 17 A1 -0.01155 0.01155 -0.00522 0.03552 18 A2 0.00080 -0.00080 -0.00124 0.06188 19 A3 -0.00748 0.00748 -0.01544 0.06921 20 A4 0.00086 -0.00086 -0.01083 0.06957 21 A5 -0.00359 0.00359 0.00008 0.07233 22 A6 0.00256 -0.00256 0.00573 0.07496 23 A7 -0.08697 0.08697 0.00160 0.07533 24 A8 0.01008 -0.01008 -0.00092 0.07813 25 A9 0.00961 -0.00961 -0.00002 0.11371 26 A10 0.02650 -0.02650 0.00078 0.14464 27 A11 -0.00515 0.00515 -0.00013 0.14544 28 A12 0.01102 -0.01102 0.02885 0.23453 29 A13 -0.09114 0.09114 0.00012 0.37867 30 A14 -0.00174 0.00174 0.00079 0.37957 31 A15 0.02582 -0.02582 0.00016 0.38170 32 A16 0.00632 -0.00632 0.00616 0.38214 33 A17 0.01310 -0.01310 -0.00007 0.38666 34 A18 0.00750 -0.00750 -0.00018 0.38676 35 A19 0.01009 -0.01009 -0.00014 0.38760 36 A20 -0.00184 0.00184 -0.00012 0.38771 37 A21 -0.00848 0.00848 -0.00471 0.38792 38 A22 -0.00261 0.00261 -0.00820 0.38901 39 A23 -0.01078 0.01078 0.00060 0.43422 40 A24 -0.00979 0.00979 -0.01054 0.45652 41 A25 0.07663 -0.07663 0.01687 0.51822 42 A26 -0.01708 0.01708 -0.00262 0.59883 43 A27 0.00027 -0.00027 0.000001000.00000 44 A28 0.07864 -0.07864 0.000001000.00000 45 A29 0.00237 -0.00237 0.000001000.00000 46 A30 -0.01899 0.01899 0.000001000.00000 47 D1 0.05273 -0.05273 0.000001000.00000 48 D2 0.05521 -0.05521 0.000001000.00000 49 D3 -0.01478 0.01478 0.000001000.00000 50 D4 -0.01230 0.01230 0.000001000.00000 51 D5 0.08461 -0.08461 0.000001000.00000 52 D6 0.06193 -0.06193 0.000001000.00000 53 D7 -0.01048 0.01048 0.000001000.00000 54 D8 0.08188 -0.08188 0.000001000.00000 55 D9 0.05920 -0.05920 0.000001000.00000 56 D10 -0.01321 0.01321 0.000001000.00000 57 D11 -0.00744 0.00744 0.000001000.00000 58 D12 0.03601 -0.03601 0.000001000.00000 59 D13 0.08932 -0.08932 0.000001000.00000 60 D14 -0.09410 0.09410 0.000001000.00000 61 D15 -0.05065 0.05065 0.000001000.00000 62 D16 0.00266 -0.00266 0.000001000.00000 63 D17 -0.04316 0.04316 0.000001000.00000 64 D18 0.00029 -0.00029 0.000001000.00000 65 D19 0.05361 -0.05361 0.000001000.00000 66 D20 -0.08993 0.08993 0.000001000.00000 67 D21 -0.08612 0.08612 0.000001000.00000 68 D22 0.01235 -0.01235 0.000001000.00000 69 D23 0.01616 -0.01616 0.000001000.00000 70 D24 -0.06453 0.06453 0.000001000.00000 71 D25 -0.06072 0.06072 0.000001000.00000 72 D26 0.01433 -0.01433 0.000001000.00000 73 D27 -0.05363 0.05363 0.000001000.00000 74 D28 0.01082 -0.01082 0.000001000.00000 75 D29 -0.05714 0.05714 0.000001000.00000 76 D30 0.08012 -0.08012 0.000001000.00000 77 D31 0.08261 -0.08261 0.000001000.00000 78 D32 0.00601 -0.00601 0.000001000.00000 79 D33 0.04417 -0.04417 0.000001000.00000 80 D34 0.09299 -0.09299 0.000001000.00000 81 D35 -0.08791 0.08791 0.000001000.00000 82 D36 -0.04976 0.04976 0.000001000.00000 83 D37 -0.00093 0.00093 0.000001000.00000 84 D38 -0.03861 0.03861 0.000001000.00000 85 D39 -0.00046 0.00046 0.000001000.00000 86 D40 0.04837 -0.04837 0.000001000.00000 87 D41 -0.07759 0.07759 0.000001000.00000 88 D42 -0.08110 0.08110 0.000001000.00000 RFO step: Lambda0=3.055511602D-02 Lambda=-2.39708751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.138 Iteration 1 RMS(Cart)= 0.03956568 RMS(Int)= 0.00446697 Iteration 2 RMS(Cart)= 0.00657126 RMS(Int)= 0.00020706 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00020699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55039 0.02165 0.00000 -0.01612 -0.01599 2.53440 R2 2.03626 0.00023 0.00000 -0.00119 -0.00119 2.03507 R3 2.03716 -0.00630 0.00000 -0.00092 -0.00092 2.03625 R4 2.65605 0.01140 0.00000 0.02123 0.02125 2.67730 R5 2.03509 -0.00317 0.00000 0.00004 0.00004 2.03513 R6 6.50207 -0.01729 0.00000 -0.24343 -0.24351 6.25856 R7 2.03877 -0.00036 0.00000 -0.00016 -0.00016 2.03861 R8 2.03720 -0.00701 0.00000 -0.00067 -0.00067 2.03653 R9 2.59919 -0.00597 0.00000 0.00033 0.00035 2.59955 R10 2.03893 -0.00687 0.00000 -0.00022 -0.00022 2.03871 R11 2.03842 -0.00044 0.00000 -0.00029 -0.00029 2.03813 R12 2.60863 0.02630 0.00000 0.00300 0.00313 2.61176 R13 2.03508 -0.00327 0.00000 0.00002 0.00002 2.03510 R14 2.03540 -0.00655 0.00000 -0.00145 -0.00145 2.03395 R15 2.03665 0.00040 0.00000 -0.00099 -0.00099 2.03566 R16 7.32071 -0.03025 0.00000 0.10500 0.10496 7.42568 A1 2.01458 0.01748 0.00000 0.01739 0.01748 2.03206 A2 2.23462 -0.01436 0.00000 -0.01080 -0.01134 2.22328 A3 1.98758 0.00122 0.00000 0.00285 0.00275 1.99033 A4 2.13601 0.02864 0.00000 0.00729 0.00791 2.14392 A5 2.07976 -0.01331 0.00000 -0.00131 -0.00163 2.07812 A6 2.06477 -0.01554 0.00000 -0.00642 -0.00675 2.05802 A7 1.06743 -0.00548 0.00000 0.03566 0.03569 1.10311 A8 1.95007 0.01075 0.00000 -0.00460 -0.00445 1.94562 A9 2.23813 -0.01227 0.00000 -0.01011 -0.01046 2.22767 A10 2.37472 0.00240 0.00000 -0.00712 -0.00737 2.36736 A11 1.72439 -0.00532 0.00000 -0.00340 -0.00301 1.72138 A12 1.98874 0.00304 0.00000 0.00089 0.00064 1.98938 A13 0.96582 -0.02195 0.00000 0.00470 0.00488 0.97070 A14 1.72941 -0.00480 0.00000 -0.00434 -0.00427 1.72514 A15 2.40113 0.00634 0.00000 0.00053 0.00029 2.40142 A16 2.23114 -0.01395 0.00000 -0.01167 -0.01176 2.21938 A17 1.99963 0.01873 0.00000 0.01231 0.01231 2.01194 A18 1.97772 0.00135 0.00000 -0.00198 -0.00194 1.97577 A19 2.12956 0.02771 0.00000 0.00212 0.00172 2.13128 A20 2.07896 -0.01332 0.00000 0.00011 0.00030 2.07926 A21 2.07197 -0.01466 0.00000 -0.00285 -0.00265 2.06932 A22 2.24630 -0.01218 0.00000 -0.00546 -0.00552 2.24078 A23 1.96282 0.00914 0.00000 -0.00054 -0.00068 1.96213 A24 2.00219 0.00383 0.00000 0.00825 0.00835 2.01053 A25 0.85891 -0.02089 0.00000 -0.04195 -0.04158 0.81733 A26 2.42704 0.00198 0.00000 0.01028 0.01003 2.43708 A27 1.72945 -0.00146 0.00000 -0.00283 -0.00285 1.72660 A28 0.96328 -0.00312 0.00000 -0.00629 -0.00591 0.95737 A29 1.72007 -0.00331 0.00000 -0.00683 -0.00695 1.71312 A30 2.40180 -0.00215 0.00000 0.00254 0.00243 2.40424 D1 -2.87102 -0.01539 0.00000 -0.03823 -0.03821 -2.90923 D2 0.35021 -0.01151 0.00000 -0.03122 -0.03112 0.31909 D3 -0.07471 0.00134 0.00000 -0.00290 -0.00314 -0.07785 D4 -3.13666 0.00522 0.00000 0.00411 0.00395 -3.13271 D5 -1.24730 0.00635 0.00000 -0.01895 -0.01868 -1.26598 D6 2.73698 0.00796 0.00000 -0.01411 -0.01409 2.72289 D7 0.11034 0.00246 0.00000 0.01648 0.01631 0.12665 D8 1.81531 0.00258 0.00000 -0.02569 -0.02547 1.78983 D9 -0.48360 0.00419 0.00000 -0.02085 -0.02089 -0.50448 D10 -3.11024 -0.00131 0.00000 0.00974 0.00951 -3.10073 D11 3.12334 -0.00348 0.00000 -0.00300 -0.00260 3.12075 D12 -0.88852 -0.00932 0.00000 -0.01627 -0.01604 -0.90455 D13 1.55978 -0.00561 0.00000 -0.02798 -0.02781 1.53196 D14 -1.55138 0.00616 0.00000 0.02991 0.02997 -1.52141 D15 0.71994 0.00031 0.00000 0.01664 0.01653 0.73647 D16 -3.11495 0.00402 0.00000 0.00493 0.00475 -3.11020 D17 0.87138 0.00639 0.00000 0.01564 0.01579 0.88718 D18 -3.14048 0.00055 0.00000 0.00237 0.00235 -3.13813 D19 -0.69218 0.00426 0.00000 -0.00934 -0.00943 -0.70161 D20 1.17938 -0.01694 0.00000 -0.00373 -0.00346 1.17592 D21 -1.88240 -0.01222 0.00000 0.00545 0.00557 -1.87683 D22 -0.09313 -0.00024 0.00000 -0.01289 -0.01282 -0.10595 D23 3.12827 0.00449 0.00000 -0.00370 -0.00379 3.12449 D24 -2.79794 -0.01876 0.00000 -0.00952 -0.00932 -2.80725 D25 0.42347 -0.01403 0.00000 -0.00034 -0.00028 0.42319 D26 0.09552 0.00282 0.00000 0.01327 0.01332 0.10884 D27 2.81211 0.00682 0.00000 0.02178 0.02157 2.83368 D28 -3.12557 -0.00184 0.00000 0.00426 0.00446 -3.12111 D29 -0.40899 0.00216 0.00000 0.01276 0.01271 -0.39627 D30 1.07362 -0.00869 0.00000 -0.04627 -0.04638 1.02724 D31 -1.98834 -0.00481 0.00000 -0.03926 -0.03929 -2.02762 D32 3.11467 -0.00465 0.00000 -0.01030 -0.01080 3.10387 D33 0.81562 0.00709 0.00000 -0.01135 -0.01179 0.80383 D34 -1.66927 0.00873 0.00000 -0.02040 -0.02068 -1.68995 D35 1.67345 -0.00807 0.00000 0.02174 0.02166 1.69511 D36 -0.62560 0.00367 0.00000 0.02070 0.02067 -0.60493 D37 -3.11049 0.00531 0.00000 0.01164 0.01178 -3.09871 D38 -0.84164 -0.01153 0.00000 0.00190 0.00204 -0.83960 D39 -3.14069 0.00021 0.00000 0.00085 0.00104 -3.13964 D40 0.65761 0.00185 0.00000 -0.00820 -0.00785 0.64976 D41 -1.14431 -0.00070 0.00000 0.02573 0.02549 -1.11881 D42 1.91778 -0.00536 0.00000 0.01672 0.01664 1.93442 Item Value Threshold Converged? Maximum Force 0.030249 0.000450 NO RMS Force 0.010747 0.000300 NO Maximum Displacement 0.196162 0.001800 NO RMS Displacement 0.044578 0.001200 NO Predicted change in Energy=-4.270987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217884 1.249940 -1.201492 2 6 0 0.046084 1.306246 -0.551576 3 6 0 -0.056644 1.201810 0.857595 4 6 0 0.672672 -1.573480 -0.796025 5 6 0 0.558711 -1.491761 0.572429 6 6 0 -0.649401 -1.241821 1.195450 7 1 0 1.208955 1.557987 -2.233368 8 1 0 -0.866459 1.354974 -1.121404 9 1 0 1.448630 -1.543724 1.176679 10 1 0 -1.628277 -1.174628 0.753013 11 1 0 -0.635325 -1.505195 2.239889 12 1 0 2.203320 1.190542 -0.769673 13 1 0 -0.958483 1.667252 1.223427 14 1 0 0.746323 1.177709 1.575977 15 1 0 -0.127648 -1.550869 -1.519119 16 1 0 1.555843 -2.077640 -1.155288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341147 0.000000 3 C 2.422102 1.416766 0.000000 4 C 2.904025 2.957227 3.311888 0.000000 5 C 3.331401 3.058597 2.777644 1.375621 0.000000 6 C 3.929498 3.166772 2.537092 2.413266 1.382085 7 H 1.076913 2.060113 3.358967 3.487068 4.194792 8 H 2.088524 1.076946 2.143758 3.324251 3.606117 9 H 3.676072 3.616121 3.147320 2.120037 1.076928 10 H 4.218916 3.264992 2.851039 2.802315 2.217228 11 H 4.782077 4.020049 3.094105 3.306402 2.050933 12 H 1.077535 2.171318 2.784882 3.159651 3.420632 13 H 3.284958 2.071260 1.078787 4.152253 3.564413 14 H 2.818142 2.243511 1.077687 3.633300 2.858038 15 H 3.123440 3.021494 3.637451 1.078837 2.202079 16 H 3.345018 3.754267 4.172122 1.078534 2.079070 6 7 8 9 10 6 C 0.000000 7 H 4.800959 0.000000 8 H 3.486871 2.363266 0.000000 9 H 2.119724 4.615894 4.363860 0.000000 10 H 1.076319 4.943232 3.239242 3.127791 0.000000 11 H 1.077226 5.726647 4.419534 2.339822 1.818248 12 H 4.232743 1.807258 3.094237 3.440066 4.753287 13 H 2.925580 4.081563 2.367323 4.013321 2.957396 14 H 2.819037 3.856132 3.147754 2.838816 3.442308 15 H 2.781478 3.458561 3.024556 3.122824 2.748823 16 H 3.329814 3.807935 4.201373 2.394709 3.820427 11 12 13 14 15 11 H 0.000000 12 H 4.937850 0.000000 13 H 3.346946 3.767850 0.000000 14 H 3.089937 2.761355 1.808399 0.000000 15 H 3.793410 3.675652 4.309077 4.217652 0.000000 16 H 4.081193 3.353943 5.099444 4.325787 1.801112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865809 0.768560 0.225136 2 6 0 -1.435180 -0.333944 -0.405514 3 6 0 -0.741121 -1.376351 0.256978 4 6 0 0.920247 1.446025 -0.235620 5 6 0 1.433386 0.345095 0.410114 6 6 0 1.686676 -0.842254 -0.250346 7 1 0 -2.565454 1.385913 -0.312557 8 1 0 -1.548743 -0.403477 -1.474196 9 1 0 1.568158 0.379177 1.478032 10 1 0 1.621291 -1.047610 -1.304868 11 1 0 2.350711 -1.486061 0.301909 12 1 0 -1.812955 0.981618 1.280074 13 1 0 -0.841920 -2.313622 -0.267562 14 1 0 -0.568301 -1.483067 1.315352 15 1 0 0.746329 1.558222 -1.294418 16 1 0 1.061695 2.386119 0.273745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7330584 2.7130936 1.9712563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2610772471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.550830197 A.U. after 15 cycles Convg = 0.6671D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423602 0.002448862 -0.019832461 2 6 0.019313973 -0.006650115 0.028039364 3 6 -0.041108102 -0.018283611 0.009101912 4 6 0.023338828 -0.019339390 0.015022422 5 6 -0.009862109 -0.008698621 -0.059533696 6 6 0.007716636 0.044475035 0.024907987 7 1 0.003921116 -0.013073444 -0.004270437 8 1 0.002016691 0.008147608 0.002994428 9 1 -0.003614732 -0.008325590 -0.000927425 10 1 0.009921841 -0.005822522 -0.008332656 11 1 -0.008830291 0.014134271 0.004347041 12 1 -0.009313430 -0.001227669 0.007078018 13 1 0.000413631 -0.007329033 0.009333953 14 1 0.003769444 0.002282607 -0.014033806 15 1 -0.002642978 0.003493201 0.012637490 16 1 0.004535882 0.013768410 -0.006532134 ------------------------------------------------------------------- Cartesian Forces: Max 0.059533696 RMS 0.016471294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032953819 RMS 0.011050870 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 --- -0.15199 -0.00348 0.00587 0.00732 0.01113 Eigenvalues --- 0.01471 0.01612 0.01736 0.01831 0.02032 Eigenvalues --- 0.02094 0.02197 0.02263 0.02333 0.02572 Eigenvalues --- 0.02822 0.03783 0.06252 0.06906 0.06951 Eigenvalues --- 0.07257 0.07481 0.07530 0.07806 0.11354 Eigenvalues --- 0.14467 0.14544 0.23209 0.37867 0.37959 Eigenvalues --- 0.38170 0.38212 0.38666 0.38676 0.38760 Eigenvalues --- 0.38770 0.38792 0.38894 0.43430 0.45938 Eigenvalues --- 0.51695 0.600881000.000001000.000001000.00000 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: A28 A7 A25 A13 D30 1 0.27337 0.26805 -0.24969 -0.24479 -0.18428 D41 D42 D31 D8 D5 1 -0.18414 -0.18012 -0.17887 -0.16934 -0.16650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03853 -0.13053 0.04286 -0.15199 2 R2 0.00158 -0.00099 -0.03688 -0.00348 3 R3 0.00131 0.00482 -0.00024 0.00587 4 R4 -0.03469 0.15568 -0.00154 0.00732 5 R5 0.00000 0.00018 0.00759 0.01113 6 R6 0.63513 0.00147 -0.00029 0.01471 7 R7 -0.00182 0.00100 -0.02023 0.01612 8 R8 -0.00162 -0.00395 0.00678 0.01736 9 R9 -0.04252 -0.14005 0.00111 0.01831 10 R10 -0.00153 0.00466 -0.00003 0.02032 11 R11 -0.00183 -0.00081 -0.00113 0.02094 12 R12 0.03671 0.15297 -0.00209 0.02197 13 R13 0.00000 0.00012 0.00214 0.02263 14 R14 0.00122 -0.00401 -0.00442 0.02333 15 R15 0.00160 0.00101 -0.00164 0.02572 16 R16 -0.65108 -0.03429 0.00677 0.02822 17 A1 -0.01083 0.13133 -0.00425 0.03783 18 A2 0.00252 -0.04312 -0.00698 0.06252 19 A3 -0.00734 -0.03931 -0.02641 0.06906 20 A4 0.00171 0.03433 -0.02205 0.06951 21 A5 -0.00383 0.01014 0.00096 0.07257 22 A6 0.00183 -0.04470 0.01081 0.07481 23 A7 -0.08783 0.26805 0.00427 0.07530 24 A8 0.00961 -0.12335 -0.00143 0.07806 25 A9 0.01110 0.00456 0.00003 0.11354 26 A10 0.02891 -0.06878 0.00248 0.14467 27 A11 -0.00745 -0.01128 -0.00087 0.14544 28 A12 0.01220 0.02284 0.05422 0.23209 29 A13 -0.09514 -0.24479 0.00028 0.37867 30 A14 -0.00269 0.01141 0.00229 0.37959 31 A15 0.02859 0.06701 0.00050 0.38170 32 A16 0.00678 -0.02261 0.01139 0.38212 33 A17 0.01415 0.11744 -0.00018 0.38666 34 A18 0.00731 -0.02625 -0.00051 0.38676 35 A19 0.01365 -0.01900 -0.00048 0.38760 36 A20 -0.00376 0.03725 -0.00045 0.38770 37 A21 -0.01029 -0.01809 -0.00861 0.38792 38 A22 -0.00195 0.02351 -0.01538 0.38894 39 A23 -0.01044 -0.13187 -0.00165 0.43430 40 A24 -0.01007 0.03556 -0.03046 0.45938 41 A25 0.07259 -0.24969 0.03357 0.51695 42 A26 -0.01547 0.06005 -0.01076 0.60088 43 A27 0.00039 0.02332 0.000001000.00000 44 A28 0.07700 0.27337 0.000001000.00000 45 A29 0.00284 -0.02294 0.000001000.00000 46 A30 -0.01831 -0.06580 0.000001000.00000 47 D1 0.04947 -0.15343 0.000001000.00000 48 D2 0.05340 -0.14802 0.000001000.00000 49 D3 -0.01517 0.04067 0.000001000.00000 50 D4 -0.01124 0.04608 0.000001000.00000 51 D5 0.08616 -0.16650 0.000001000.00000 52 D6 0.06375 -0.15064 0.000001000.00000 53 D7 -0.00847 0.04890 0.000001000.00000 54 D8 0.08199 -0.16934 0.000001000.00000 55 D9 0.05959 -0.15347 0.000001000.00000 56 D10 -0.01263 0.04606 0.000001000.00000 57 D11 -0.01010 -0.09332 0.000001000.00000 58 D12 0.03477 -0.04239 0.000001000.00000 59 D13 0.08892 0.02541 0.000001000.00000 60 D14 -0.09520 0.01742 0.000001000.00000 61 D15 -0.05033 0.06835 0.000001000.00000 62 D16 0.00382 0.13615 0.000001000.00000 63 D17 -0.04435 -0.05033 0.000001000.00000 64 D18 0.00052 0.00061 0.000001000.00000 65 D19 0.05467 0.06841 0.000001000.00000 66 D20 -0.09404 -0.16452 0.000001000.00000 67 D21 -0.08829 -0.16583 0.000001000.00000 68 D22 0.01113 0.03971 0.000001000.00000 69 D23 0.01688 0.03839 0.000001000.00000 70 D24 -0.06847 -0.14686 0.000001000.00000 71 D25 -0.06273 -0.14817 0.000001000.00000 72 D26 0.01519 0.05274 0.000001000.00000 73 D27 -0.05152 -0.15249 0.000001000.00000 74 D28 0.00978 0.05676 0.000001000.00000 75 D29 -0.05692 -0.14847 0.000001000.00000 76 D30 0.07828 -0.18428 0.000001000.00000 77 D31 0.08221 -0.17887 0.000001000.00000 78 D32 0.00745 -0.14129 0.000001000.00000 79 D33 0.04594 -0.07110 0.000001000.00000 80 D34 0.09389 0.00632 0.000001000.00000 81 D35 -0.08709 0.01100 0.000001000.00000 82 D36 -0.04860 0.08118 0.000001000.00000 83 D37 -0.00065 0.15860 0.000001000.00000 84 D38 -0.03917 -0.06228 0.000001000.00000 85 D39 -0.00068 0.00791 0.000001000.00000 86 D40 0.04728 0.08533 0.000001000.00000 87 D41 -0.07562 -0.18414 0.000001000.00000 88 D42 -0.08102 -0.18012 0.000001000.00000 RFO step: Lambda0=1.125256620D-02 Lambda=-5.85562190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.06004097 RMS(Int)= 0.00233746 Iteration 2 RMS(Cart)= 0.00347932 RMS(Int)= 0.00036128 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00036127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53440 0.02635 0.00000 0.02341 0.02293 2.55733 R2 2.03507 0.00032 0.00000 -0.00159 -0.00159 2.03348 R3 2.03625 -0.00561 0.00000 -0.00317 -0.00317 2.03308 R4 2.67730 0.01124 0.00000 -0.01050 -0.01108 2.66622 R5 2.03513 -0.00292 0.00000 -0.00016 -0.00016 2.03497 R6 6.25856 -0.01178 0.00000 -0.10442 -0.10369 6.15487 R7 2.03861 -0.00034 0.00000 -0.00201 -0.00201 2.03660 R8 2.03653 -0.00660 0.00000 -0.00265 -0.00265 2.03389 R9 2.59955 -0.01461 0.00000 0.00290 0.00227 2.60182 R10 2.03871 -0.00644 0.00000 -0.00364 -0.00364 2.03507 R11 2.03813 -0.00055 0.00000 -0.00195 -0.00195 2.03619 R12 2.61176 0.02967 0.00000 0.00040 -0.00011 2.61165 R13 2.03510 -0.00311 0.00000 -0.00023 -0.00023 2.03487 R14 2.03395 -0.00596 0.00000 -0.00238 -0.00238 2.03157 R15 2.03566 0.00064 0.00000 -0.00151 -0.00151 2.03415 R16 7.42568 -0.03295 0.00000 -0.21956 -0.21940 7.20628 A1 2.03206 0.01748 0.00000 0.00422 0.00479 2.03685 A2 2.22328 -0.01405 0.00000 -0.01884 -0.01910 2.20418 A3 1.99033 0.00067 0.00000 0.01106 0.01080 2.00113 A4 2.14392 0.02690 0.00000 0.01702 0.01680 2.16072 A5 2.07812 -0.01205 0.00000 -0.01154 -0.01147 2.06665 A6 2.05802 -0.01504 0.00000 -0.00663 -0.00662 2.05140 A7 1.10311 -0.00339 0.00000 -0.04594 -0.04640 1.05671 A8 1.94562 0.00933 0.00000 0.02689 0.02753 1.97315 A9 2.22767 -0.01156 0.00000 -0.02144 -0.02200 2.20567 A10 2.36736 0.00338 0.00000 0.02312 0.02301 2.39037 A11 1.72138 -0.00545 0.00000 -0.00909 -0.00933 1.71205 A12 1.98938 0.00261 0.00000 0.00488 0.00468 1.99406 A13 0.97070 -0.02383 0.00000 -0.00232 -0.00276 0.96794 A14 1.72514 -0.00541 0.00000 -0.01545 -0.01535 1.70979 A15 2.40142 0.00808 0.00000 0.00795 0.00794 2.40936 A16 2.21938 -0.01345 0.00000 -0.02062 -0.02076 2.19862 A17 2.01194 0.01925 0.00000 0.01281 0.01305 2.02499 A18 1.97577 0.00094 0.00000 0.00813 0.00809 1.98386 A19 2.13128 0.02510 0.00000 0.02154 0.02057 2.15185 A20 2.07926 -0.01176 0.00000 -0.01208 -0.01173 2.06753 A21 2.06932 -0.01367 0.00000 -0.01125 -0.01087 2.05845 A22 2.24078 -0.01125 0.00000 -0.02352 -0.02384 2.21694 A23 1.96213 0.00691 0.00000 0.02328 0.02390 1.98603 A24 2.01053 0.00407 0.00000 0.00502 0.00484 2.01537 A25 0.81733 -0.02230 0.00000 0.01263 0.01186 0.82919 A26 2.43708 0.00170 0.00000 -0.00069 -0.00049 2.43659 A27 1.72660 -0.00042 0.00000 -0.01285 -0.01261 1.71399 A28 0.95737 0.00064 0.00000 -0.02278 -0.02384 0.93353 A29 1.71312 -0.00301 0.00000 -0.01008 -0.01007 1.70305 A30 2.40424 -0.00345 0.00000 0.00956 0.00984 2.41407 D1 -2.90923 -0.01529 0.00000 -0.01377 -0.01433 -2.92355 D2 0.31909 -0.01184 0.00000 0.00263 0.00238 0.32148 D3 -0.07785 0.00204 0.00000 -0.02576 -0.02574 -0.10359 D4 -3.13271 0.00548 0.00000 -0.00935 -0.00903 3.14144 D5 -1.26598 0.00610 0.00000 0.05737 0.05729 -1.20869 D6 2.72289 0.00562 0.00000 0.04380 0.04409 2.76698 D7 0.12665 0.00291 0.00000 0.01826 0.01859 0.14524 D8 1.78983 0.00280 0.00000 0.04089 0.04047 1.83030 D9 -0.50448 0.00232 0.00000 0.02733 0.02727 -0.47721 D10 -3.10073 -0.00039 0.00000 0.00178 0.00177 -3.09895 D11 3.12075 -0.00429 0.00000 0.00946 0.01001 3.13076 D12 -0.90455 -0.00862 0.00000 -0.00407 -0.00357 -0.90812 D13 1.53196 -0.00440 0.00000 -0.00356 -0.00301 1.52895 D14 -1.52141 0.00483 0.00000 -0.00585 -0.00602 -1.52744 D15 0.73647 0.00050 0.00000 -0.01938 -0.01960 0.71687 D16 -3.11020 0.00472 0.00000 -0.01887 -0.01905 -3.12924 D17 0.88718 0.00533 0.00000 0.01985 0.01967 0.90685 D18 -3.13813 0.00101 0.00000 0.00632 0.00610 -3.13203 D19 -0.70161 0.00522 0.00000 0.00683 0.00665 -0.69496 D20 1.17592 -0.02016 0.00000 -0.03683 -0.03690 1.13901 D21 -1.87683 -0.01501 0.00000 -0.01242 -0.01228 -1.88911 D22 -0.10595 -0.00063 0.00000 -0.02968 -0.02977 -0.13572 D23 3.12449 0.00453 0.00000 -0.00528 -0.00515 3.11934 D24 -2.80725 -0.02044 0.00000 -0.03359 -0.03376 -2.84101 D25 0.42319 -0.01528 0.00000 -0.00919 -0.00914 0.41405 D26 0.10884 0.00399 0.00000 0.02873 0.02886 0.13770 D27 2.83368 0.00494 0.00000 0.04540 0.04589 2.87957 D28 -3.12111 -0.00106 0.00000 0.00441 0.00431 -3.11680 D29 -0.39627 -0.00012 0.00000 0.02108 0.02133 -0.37494 D30 1.02724 -0.00819 0.00000 -0.00650 -0.00736 1.01988 D31 -2.02762 -0.00475 0.00000 0.00991 0.00935 -2.01827 D32 3.10387 -0.00636 0.00000 0.01143 0.01147 3.11533 D33 0.80383 0.00607 0.00000 0.02380 0.02353 0.82735 D34 -1.68995 0.00879 0.00000 0.01663 0.01619 -1.67376 D35 1.69511 -0.00800 0.00000 -0.01445 -0.01395 1.68116 D36 -0.60493 0.00443 0.00000 -0.00209 -0.00188 -0.60681 D37 -3.09871 0.00715 0.00000 -0.00926 -0.00922 -3.10793 D38 -0.83960 -0.01208 0.00000 -0.01137 -0.01120 -0.85080 D39 -3.13964 0.00036 0.00000 0.00100 0.00087 -3.13878 D40 0.64976 0.00307 0.00000 -0.00617 -0.00647 0.64330 D41 -1.11881 -0.00337 0.00000 0.04592 0.04627 -1.07254 D42 1.93442 -0.00842 0.00000 0.02160 0.02172 1.95614 Item Value Threshold Converged? Maximum Force 0.032954 0.000450 NO RMS Force 0.011051 0.000300 NO Maximum Displacement 0.244385 0.001800 NO RMS Displacement 0.062597 0.001200 NO Predicted change in Energy=-1.541088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208070 1.147039 -1.190057 2 6 0 0.033834 1.256665 -0.526339 3 6 0 -0.084848 1.176453 0.877272 4 6 0 0.696148 -1.491975 -0.819109 5 6 0 0.564891 -1.448400 0.550752 6 6 0 -0.633704 -1.194714 1.190293 7 1 0 1.204608 1.428664 -2.228617 8 1 0 -0.875379 1.316978 -1.100207 9 1 0 1.454527 -1.514171 1.153858 10 1 0 -1.606015 -1.121014 0.737601 11 1 0 -0.628284 -1.443574 2.237541 12 1 0 2.186013 1.078364 -0.746909 13 1 0 -0.984675 1.636468 1.251684 14 1 0 0.724869 1.147998 1.585749 15 1 0 -0.109154 -1.455820 -1.533195 16 1 0 1.585282 -1.971620 -1.193803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353281 0.000000 3 C 2.438515 1.410902 0.000000 4 C 2.713681 2.842428 3.257019 0.000000 5 C 3.190673 2.959649 2.723716 1.376824 0.000000 6 C 3.813398 3.066218 2.453906 2.427873 1.382027 7 H 1.076072 2.073173 3.372367 3.282587 4.051126 8 H 2.092299 1.076862 2.134271 3.230933 3.528081 9 H 3.554816 3.538214 3.112175 2.113819 1.076808 10 H 4.096219 3.152778 2.758951 2.803732 2.203390 11 H 4.672462 3.920296 3.001698 3.331602 2.066143 12 H 1.075857 2.170787 2.793635 2.971793 3.270550 13 H 3.318098 2.083981 1.077722 4.111022 3.522622 14 H 2.817550 2.224917 1.076286 3.571222 2.799659 15 H 2.937295 2.896857 3.569287 1.076911 2.190257 16 H 3.141391 3.643394 4.121778 1.077504 2.087685 6 7 8 9 10 6 C 0.000000 7 H 4.685131 0.000000 8 H 3.407843 2.368993 0.000000 9 H 2.112840 4.490420 4.304030 0.000000 10 H 1.075058 4.816525 3.139295 3.113641 0.000000 11 H 1.076425 5.617456 4.338464 2.348926 1.819292 12 H 4.107364 1.811443 3.090935 3.296851 4.628230 13 H 2.853513 4.116872 2.376008 3.985699 2.872986 14 H 2.736861 3.854648 3.131088 2.793935 3.361665 15 H 2.785806 3.244970 2.909122 3.109463 2.740293 16 H 3.348342 3.574589 4.108344 2.395385 3.825995 11 12 13 14 15 11 H 0.000000 12 H 4.815328 0.000000 13 H 3.253549 3.789342 0.000000 14 H 2.995346 2.753377 1.809072 0.000000 15 H 3.806324 3.508294 4.252568 4.147684 0.000000 16 H 4.117382 3.140541 5.059979 4.265939 1.803427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797635 0.729421 0.228562 2 6 0 -1.368313 -0.395454 -0.389264 3 6 0 -0.645686 -1.419643 0.258418 4 6 0 0.770449 1.470765 -0.239857 5 6 0 1.372360 0.404834 0.390333 6 6 0 1.669854 -0.784356 -0.247886 7 1 0 -2.508599 1.334009 -0.307101 8 1 0 -1.502441 -0.477932 -1.454552 9 1 0 1.528155 0.459081 1.454429 10 1 0 1.590616 -0.991938 -1.299733 11 1 0 2.355748 -1.409882 0.297051 12 1 0 -1.728153 0.944274 1.280456 13 1 0 -0.704974 -2.366351 -0.253163 14 1 0 -0.459715 -1.499273 1.315520 15 1 0 0.574388 1.552954 -1.295576 16 1 0 0.848806 2.421651 0.260833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6859728 2.9492749 2.0757764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 220.0530811282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.565494341 A.U. after 13 cycles Convg = 0.7584D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008520943 -0.002491242 -0.009213823 2 6 0.020064444 0.001539437 0.022145397 3 6 -0.033186360 -0.018539889 0.004852601 4 6 0.018554221 -0.014498516 0.013770558 5 6 -0.006630237 -0.012159772 -0.048713642 6 6 0.009485384 0.041941937 0.015935183 7 1 0.003129997 -0.012839222 -0.003789862 8 1 0.001803833 0.007958512 0.002102562 9 1 -0.002832886 -0.008066299 -0.000674962 10 1 0.007709311 -0.006180128 -0.006926091 11 1 -0.006906183 0.012727855 0.003442292 12 1 -0.007539715 0.000119911 0.006076990 13 1 -0.000059177 -0.006700452 0.007289538 14 1 0.003548374 0.003268532 -0.011665275 15 1 -0.002480759 0.001673907 0.010399215 16 1 0.003860695 0.012245429 -0.005030682 ------------------------------------------------------------------- Cartesian Forces: Max 0.048713642 RMS 0.013918512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031391079 RMS 0.008983751 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 --- -0.14661 -0.00142 0.00590 0.00733 0.01130 Eigenvalues --- 0.01482 0.01618 0.01740 0.01820 0.02005 Eigenvalues --- 0.02076 0.02203 0.02258 0.02373 0.02553 Eigenvalues --- 0.02764 0.04474 0.06260 0.06917 0.07126 Eigenvalues --- 0.07299 0.07479 0.07534 0.07929 0.11379 Eigenvalues --- 0.14454 0.14533 0.23665 0.37872 0.37959 Eigenvalues --- 0.38171 0.38211 0.38666 0.38676 0.38761 Eigenvalues --- 0.38771 0.38793 0.38910 0.43530 0.45930 Eigenvalues --- 0.51998 0.603101000.000001000.000001000.00000 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: A28 A25 A7 A13 D30 1 0.26373 -0.25943 0.25343 -0.25333 -0.19230 D31 D20 D21 D42 D24 1 -0.18175 -0.17907 -0.16891 -0.16836 -0.16266 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03904 -0.12614 0.04297 -0.14661 2 R2 0.00153 -0.00177 -0.03186 -0.00142 3 R3 0.00120 0.00471 -0.00198 0.00590 4 R4 -0.03611 0.15540 0.00088 0.00733 5 R5 0.00000 0.00049 -0.00362 0.01130 6 R6 0.63354 -0.08135 0.00399 0.01482 7 R7 -0.00187 0.00041 -0.01201 0.01618 8 R8 -0.00169 -0.00386 0.00606 0.01740 9 R9 -0.04172 -0.14069 -0.00260 0.01820 10 R10 -0.00164 0.00456 -0.00511 0.02005 11 R11 -0.00189 -0.00137 -0.00314 0.02076 12 R12 0.03702 0.14835 -0.00151 0.02203 13 R13 -0.00001 0.00039 0.00360 0.02258 14 R14 0.00115 -0.00413 -0.00166 0.02373 15 R15 0.00156 0.00052 -0.00395 0.02553 16 R16 -0.65843 -0.09950 0.00772 0.02764 17 A1 -0.00883 0.13413 0.00048 0.04474 18 A2 0.00082 -0.04658 -0.00791 0.06260 19 A3 -0.00814 -0.03564 -0.00989 0.06917 20 A4 0.00342 0.03305 0.02305 0.07126 21 A5 -0.00425 0.01044 0.01005 0.07299 22 A6 0.00044 -0.04416 0.00336 0.07479 23 A7 -0.08640 0.25343 0.00138 0.07534 24 A8 0.01067 -0.11847 0.00724 0.07929 25 A9 0.00835 0.00397 0.00020 0.11379 26 A10 0.02699 -0.06020 -0.00205 0.14454 27 A11 -0.00756 -0.01033 -0.00056 0.14533 28 A12 0.01200 0.02393 0.04042 0.23665 29 A13 -0.09120 -0.25333 0.00072 0.37872 30 A14 -0.00423 0.00707 0.00186 0.37959 31 A15 0.02717 0.07140 0.00016 0.38171 32 A16 0.00535 -0.02941 0.00879 0.38211 33 A17 0.01297 0.12486 -0.00044 0.38666 34 A18 0.00883 -0.02520 -0.00032 0.38676 35 A19 0.01136 -0.01346 0.00002 0.38761 36 A20 -0.00354 0.03393 -0.00028 0.38771 37 A21 -0.00834 -0.02132 -0.00608 0.38793 38 A22 -0.00236 0.01991 -0.01175 0.38910 39 A23 -0.00828 -0.12523 0.00284 0.43530 40 A24 -0.01033 0.03672 0.02381 0.45930 41 A25 0.07113 -0.25943 0.02275 0.51998 42 A26 -0.01486 0.06444 0.00669 0.60310 43 A27 0.00097 0.01932 0.000001000.00000 44 A28 0.07370 0.26373 0.000001000.00000 45 A29 0.00295 -0.02423 0.000001000.00000 46 A30 -0.01677 -0.06115 0.000001000.00000 47 D1 0.04803 -0.16141 0.000001000.00000 48 D2 0.05255 -0.15086 0.000001000.00000 49 D3 -0.01517 0.03358 0.000001000.00000 50 D4 -0.01065 0.04413 0.000001000.00000 51 D5 0.08551 -0.15152 0.000001000.00000 52 D6 0.06387 -0.14266 0.000001000.00000 53 D7 -0.00752 0.05329 0.000001000.00000 54 D8 0.08077 -0.15903 0.000001000.00000 55 D9 0.05912 -0.15017 0.000001000.00000 56 D10 -0.01226 0.04579 0.000001000.00000 57 D11 -0.00690 -0.09752 0.000001000.00000 58 D12 0.03693 -0.04647 0.000001000.00000 59 D13 0.08925 0.02187 0.000001000.00000 60 D14 -0.09406 0.01336 0.000001000.00000 61 D15 -0.05023 0.06441 0.000001000.00000 62 D16 0.00209 0.13274 0.000001000.00000 63 D17 -0.04314 -0.04428 0.000001000.00000 64 D18 0.00069 0.00677 0.000001000.00000 65 D19 0.05302 0.07511 0.000001000.00000 66 D20 -0.09079 -0.17907 0.000001000.00000 67 D21 -0.08475 -0.16891 0.000001000.00000 68 D22 0.00918 0.02768 0.000001000.00000 69 D23 0.01522 0.03784 0.000001000.00000 70 D24 -0.06754 -0.16266 0.000001000.00000 71 D25 -0.06149 -0.15250 0.000001000.00000 72 D26 0.01531 0.06313 0.000001000.00000 73 D27 -0.04908 -0.13553 0.000001000.00000 74 D28 0.00957 0.05638 0.000001000.00000 75 D29 -0.05481 -0.14227 0.000001000.00000 76 D30 0.07468 -0.19230 0.000001000.00000 77 D31 0.07920 -0.18175 0.000001000.00000 78 D32 0.00548 -0.14406 0.000001000.00000 79 D33 0.04574 -0.06781 0.000001000.00000 80 D34 0.09235 0.00364 0.000001000.00000 81 D35 -0.08734 0.01327 0.000001000.00000 82 D36 -0.04708 0.08951 0.000001000.00000 83 D37 -0.00047 0.16097 0.000001000.00000 84 D38 -0.04064 -0.06686 0.000001000.00000 85 D39 -0.00038 0.00939 0.000001000.00000 86 D40 0.04623 0.08084 0.000001000.00000 87 D41 -0.07206 -0.16161 0.000001000.00000 88 D42 -0.07779 -0.16836 0.000001000.00000 RFO step: Lambda0=1.166531639D-02 Lambda=-4.48438389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.05437272 RMS(Int)= 0.00078246 Iteration 2 RMS(Cart)= 0.00100484 RMS(Int)= 0.00031063 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55733 0.01489 0.00000 0.01490 0.01482 2.57216 R2 2.03348 0.00029 0.00000 -0.00093 -0.00093 2.03255 R3 2.03308 -0.00436 0.00000 -0.00301 -0.00301 2.03006 R4 2.66622 0.00663 0.00000 -0.01808 -0.01834 2.64788 R5 2.03497 -0.00220 0.00000 -0.00027 -0.00027 2.03471 R6 6.15487 -0.00813 0.00000 -0.04343 -0.04286 6.11201 R7 2.03660 -0.00028 0.00000 -0.00151 -0.00151 2.03509 R8 2.03389 -0.00510 0.00000 -0.00224 -0.00224 2.03165 R9 2.60182 -0.01394 0.00000 0.00512 0.00484 2.60667 R10 2.03507 -0.00498 0.00000 -0.00331 -0.00331 2.03176 R11 2.03619 -0.00052 0.00000 -0.00152 -0.00152 2.03467 R12 2.61165 0.02477 0.00000 -0.00196 -0.00206 2.60960 R13 2.03487 -0.00223 0.00000 -0.00035 -0.00035 2.03453 R14 2.03157 -0.00448 0.00000 -0.00182 -0.00182 2.02974 R15 2.03415 0.00037 0.00000 -0.00125 -0.00125 2.03290 R16 7.20628 -0.03139 0.00000 -0.19531 -0.19554 7.01074 A1 2.03685 0.01446 0.00000 0.00238 0.00324 2.04008 A2 2.20418 -0.01182 0.00000 -0.01655 -0.01700 2.18718 A3 2.00113 0.00089 0.00000 0.00924 0.00879 2.00992 A4 2.16072 0.01963 0.00000 0.00600 0.00611 2.16683 A5 2.06665 -0.00881 0.00000 -0.00724 -0.00743 2.05922 A6 2.05140 -0.01109 0.00000 -0.00116 -0.00142 2.04998 A7 1.05671 -0.00088 0.00000 -0.03447 -0.03455 1.02216 A8 1.97315 0.00639 0.00000 0.02618 0.02645 1.99959 A9 2.20567 -0.00955 0.00000 -0.02169 -0.02225 2.18343 A10 2.39037 0.00248 0.00000 0.02418 0.02404 2.41441 A11 1.71205 -0.00523 0.00000 -0.01817 -0.01836 1.69369 A12 1.99406 0.00287 0.00000 0.00522 0.00525 1.99932 A13 0.96794 -0.01916 0.00000 0.01486 0.01503 0.98298 A14 1.70979 -0.00507 0.00000 -0.01766 -0.01738 1.69241 A15 2.40936 0.00692 0.00000 0.00636 0.00591 2.41528 A16 2.19862 -0.01135 0.00000 -0.02038 -0.02040 2.17822 A17 2.02499 0.01577 0.00000 0.00900 0.00883 2.03382 A18 1.98386 0.00098 0.00000 0.00683 0.00688 1.99074 A19 2.15185 0.01768 0.00000 0.00891 0.00828 2.16013 A20 2.06753 -0.00812 0.00000 -0.00602 -0.00590 2.06163 A21 2.05845 -0.00996 0.00000 -0.00532 -0.00510 2.05335 A22 2.21694 -0.00874 0.00000 -0.02037 -0.02066 2.19628 A23 1.98603 0.00432 0.00000 0.02029 0.02060 2.00664 A24 2.01537 0.00387 0.00000 0.00464 0.00460 2.01998 A25 0.82919 -0.01757 0.00000 0.03801 0.03781 0.86700 A26 2.43659 0.00168 0.00000 -0.00757 -0.00810 2.42849 A27 1.71399 -0.00131 0.00000 -0.01852 -0.01812 1.69588 A28 0.93353 0.00242 0.00000 -0.01558 -0.01602 0.91751 A29 1.70305 -0.00311 0.00000 -0.01376 -0.01392 1.68913 A30 2.41407 -0.00298 0.00000 0.01014 0.01040 2.42447 D1 -2.92355 -0.01426 0.00000 -0.03131 -0.03153 -2.95509 D2 0.32148 -0.01040 0.00000 -0.00316 -0.00321 0.31827 D3 -0.10359 -0.00015 0.00000 -0.04808 -0.04788 -0.15147 D4 3.14144 0.00370 0.00000 -0.01992 -0.01956 3.12188 D5 -1.20869 0.00563 0.00000 0.08006 0.07986 -1.12883 D6 2.76698 0.00524 0.00000 0.06426 0.06435 2.83133 D7 0.14524 0.00438 0.00000 0.03955 0.03994 0.18518 D8 1.83030 0.00192 0.00000 0.05179 0.05134 1.88165 D9 -0.47721 0.00152 0.00000 0.03599 0.03583 -0.44138 D10 -3.09895 0.00066 0.00000 0.01129 0.01142 -3.08753 D11 3.13076 -0.00348 0.00000 0.01575 0.01633 -3.13609 D12 -0.90812 -0.00689 0.00000 -0.00203 -0.00170 -0.90982 D13 1.52895 -0.00378 0.00000 -0.01099 -0.01071 1.51824 D14 -1.52744 0.00425 0.00000 0.00816 0.00830 -1.51914 D15 0.71687 0.00084 0.00000 -0.00962 -0.00973 0.70713 D16 -3.12924 0.00395 0.00000 -0.01858 -0.01874 3.13520 D17 0.90685 0.00439 0.00000 0.02159 0.02150 0.92835 D18 -3.13203 0.00097 0.00000 0.00381 0.00347 -3.12857 D19 -0.69496 0.00408 0.00000 -0.00515 -0.00554 -0.70050 D20 1.13901 -0.01776 0.00000 -0.03589 -0.03554 1.10347 D21 -1.88911 -0.01279 0.00000 -0.00973 -0.00940 -1.89851 D22 -0.13572 -0.00200 0.00000 -0.04203 -0.04190 -0.17762 D23 3.11934 0.00296 0.00000 -0.01587 -0.01576 3.10358 D24 -2.84101 -0.01775 0.00000 -0.03198 -0.03171 -2.87272 D25 0.41405 -0.01278 0.00000 -0.00582 -0.00557 0.40848 D26 0.13770 0.00493 0.00000 0.03716 0.03734 0.17504 D27 2.87957 0.00460 0.00000 0.05294 0.05316 2.93273 D28 -3.11680 0.00009 0.00000 0.01108 0.01125 -3.10555 D29 -0.37494 -0.00024 0.00000 0.02686 0.02708 -0.34786 D30 1.01988 -0.00843 0.00000 -0.01198 -0.01295 1.00693 D31 -2.01827 -0.00457 0.00000 0.01617 0.01537 -2.00290 D32 3.11533 -0.00463 0.00000 0.02843 0.02823 -3.13962 D33 0.82735 0.00543 0.00000 0.03630 0.03586 0.86321 D34 -1.67376 0.00812 0.00000 0.03643 0.03604 -1.63772 D35 1.68116 -0.00705 0.00000 -0.03417 -0.03376 1.64740 D36 -0.60681 0.00301 0.00000 -0.02630 -0.02614 -0.63295 D37 -3.10793 0.00570 0.00000 -0.02617 -0.02596 -3.13389 D38 -0.85080 -0.00952 0.00000 -0.00055 -0.00053 -0.85132 D39 -3.13878 0.00054 0.00000 0.00731 0.00710 -3.13168 D40 0.64330 0.00323 0.00000 0.00744 0.00728 0.65057 D41 -1.07254 -0.00196 0.00000 0.05486 0.05515 -1.01739 D42 1.95614 -0.00680 0.00000 0.02878 0.02907 1.98520 Item Value Threshold Converged? Maximum Force 0.031391 0.000450 NO RMS Force 0.008984 0.000300 NO Maximum Displacement 0.255803 0.001800 NO RMS Displacement 0.054235 0.001200 NO Predicted change in Energy=-1.112969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188615 1.051401 -1.173640 2 6 0 0.018144 1.240162 -0.505036 3 6 0 -0.109352 1.183122 0.889184 4 6 0 0.721590 -1.423002 -0.836672 5 6 0 0.576816 -1.428260 0.535088 6 6 0 -0.616654 -1.174791 1.181910 7 1 0 1.194641 1.293299 -2.221650 8 1 0 -0.886356 1.322854 -1.083281 9 1 0 1.464399 -1.511403 1.138746 10 1 0 -1.580972 -1.098016 0.715141 11 1 0 -0.623182 -1.409977 2.231633 12 1 0 2.158088 0.970747 -0.717945 13 1 0 -1.004576 1.639965 1.276010 14 1 0 0.710305 1.147903 1.583997 15 1 0 -0.090988 -1.378639 -1.539324 16 1 0 1.615667 -1.878025 -1.227648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361126 0.000000 3 C 2.440760 1.401199 0.000000 4 C 2.540537 2.774394 3.234336 0.000000 5 C 3.072908 2.917953 2.723147 1.379388 0.000000 6 C 3.709925 3.013429 2.429568 2.434580 1.380940 7 H 1.075581 2.081762 3.374881 3.085487 3.922778 8 H 2.094602 1.076720 2.124589 3.191557 3.511213 9 H 3.462824 3.516359 3.130406 2.112311 1.076624 10 H 3.982223 3.084329 2.720212 2.795627 2.190326 11 H 4.575682 3.863145 2.964853 3.350086 2.078123 12 H 1.074263 2.167320 2.787338 2.794219 3.134605 13 H 3.340251 2.092348 1.076924 4.101809 3.530407 14 H 2.800474 2.202648 1.075101 3.531192 2.784716 15 H 2.770595 2.817762 3.529958 1.075160 2.179818 16 H 2.960882 3.577337 4.102108 1.076699 2.094931 6 7 8 9 10 6 C 0.000000 7 H 4.577824 0.000000 8 H 3.382612 2.372194 0.000000 9 H 2.108542 4.385360 4.300752 0.000000 10 H 1.074094 4.695440 3.094742 3.102356 0.000000 11 H 1.075766 5.517599 4.304216 2.358534 1.820557 12 H 3.988982 1.814772 3.086437 3.176409 4.507115 13 H 2.842920 4.146125 2.383440 4.005721 2.853656 14 H 2.705069 3.839097 3.113568 2.799788 3.324006 15 H 2.779027 3.042640 2.852832 3.099824 2.716876 16 H 3.359131 3.350014 4.065291 2.399399 3.821170 11 12 13 14 15 11 H 0.000000 12 H 4.701417 0.000000 13 H 3.218823 3.798177 0.000000 14 H 2.956411 2.725142 1.810469 0.000000 15 H 3.808454 3.354492 4.227613 4.096415 0.000000 16 H 4.147064 2.944404 5.050765 4.228624 1.805325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710823 0.732193 0.229744 2 6 0 -1.340640 -0.431607 -0.371254 3 6 0 -0.617583 -1.449766 0.264277 4 6 0 0.673294 1.472245 -0.242098 5 6 0 1.344405 0.435556 0.372391 6 6 0 1.652873 -0.756542 -0.252704 7 1 0 -2.409326 1.353570 -0.302101 8 1 0 -1.510117 -0.529651 -1.430022 9 1 0 1.529319 0.507263 1.430590 10 1 0 1.551785 -0.960792 -1.302343 11 1 0 2.346467 -1.382684 0.280349 12 1 0 -1.612519 0.948785 1.277344 13 1 0 -0.662549 -2.405925 -0.229185 14 1 0 -0.418746 -1.500606 1.319607 15 1 0 0.461561 1.527735 -1.294742 16 1 0 0.714970 2.429839 0.248368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6423752 3.1331354 2.1483315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 222.0738859544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.576673316 A.U. after 14 cycles Convg = 0.4349D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008445759 -0.011404646 -0.005594389 2 6 0.013374632 0.006959036 0.023231937 3 6 -0.024789241 -0.012455754 -0.001273000 4 6 0.016394561 -0.006267809 0.007026465 5 6 -0.009219593 -0.010713806 -0.033103826 6 6 0.013087862 0.032091783 0.008388121 7 1 0.002784591 -0.011783503 -0.002876493 8 1 0.001678160 0.007426345 0.001351490 9 1 -0.002192731 -0.007502758 -0.000673270 10 1 0.006071498 -0.005264541 -0.005483944 11 1 -0.005490002 0.011550897 0.002788089 12 1 -0.005745352 0.002271972 0.005105804 13 1 -0.000772331 -0.007248364 0.005885340 14 1 0.002834356 0.002870969 -0.009164338 15 1 -0.002431250 -0.000583945 0.008400480 16 1 0.002860599 0.010054124 -0.004008468 ------------------------------------------------------------------- Cartesian Forces: Max 0.033103826 RMS 0.010889852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028945482 RMS 0.006925927 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 --- -0.15915 0.00464 0.00600 0.00739 0.01147 Eigenvalues --- 0.01473 0.01623 0.01732 0.01829 0.02002 Eigenvalues --- 0.02076 0.02202 0.02332 0.02388 0.02565 Eigenvalues --- 0.02900 0.04490 0.06264 0.06956 0.07155 Eigenvalues --- 0.07342 0.07493 0.07541 0.07897 0.11382 Eigenvalues --- 0.14424 0.14511 0.23849 0.37874 0.37959 Eigenvalues --- 0.38171 0.38215 0.38667 0.38676 0.38761 Eigenvalues --- 0.38771 0.38793 0.38914 0.43585 0.45894 Eigenvalues --- 0.51982 0.603671000.000001000.000001000.00000 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: A25 A13 A28 A7 D31 1 0.27472 0.25883 -0.25635 -0.25216 0.17625 D5 D30 D41 D42 D8 1 0.17410 0.17389 0.17280 0.17045 0.16790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03807 0.13354 -0.02059 -0.15915 2 R2 0.00153 0.00146 -0.02966 0.00464 3 R3 0.00115 -0.00483 0.00791 0.00600 4 R4 -0.03768 -0.16071 0.00364 0.00739 5 R5 -0.00001 -0.00034 -0.00212 0.01147 6 R6 0.63486 0.05477 0.00337 0.01473 7 R7 -0.00189 -0.00081 -0.01125 0.01623 8 R8 -0.00171 0.00353 0.00457 0.01732 9 R9 -0.04010 0.14629 -0.00343 0.01829 10 R10 -0.00170 -0.00470 -0.00423 0.02002 11 R11 -0.00190 0.00096 -0.00242 0.02076 12 R12 0.03762 -0.14644 -0.00075 0.02202 13 R13 -0.00002 -0.00028 0.00513 0.02332 14 R14 0.00114 0.00379 0.00378 0.02388 15 R15 0.00154 -0.00082 -0.00407 0.02565 16 R16 -0.66234 0.00610 -0.01245 0.02900 17 A1 -0.00600 -0.12925 -0.00044 0.04490 18 A2 -0.00153 0.03673 -0.00677 0.06264 19 A3 -0.00958 0.03527 -0.00202 0.06956 20 A4 0.00497 -0.03034 -0.01981 0.07155 21 A5 -0.00417 -0.01310 0.01389 0.07342 22 A6 -0.00135 0.04282 0.00471 0.07493 23 A7 -0.08496 -0.25216 0.00256 0.07541 24 A8 0.01110 0.12511 0.00171 0.07897 25 A9 0.00644 -0.01659 0.00016 0.11382 26 A10 0.02521 0.06428 0.00158 0.14424 27 A11 -0.00724 0.00329 0.00035 0.14511 28 A12 0.01185 -0.02275 0.03074 0.23849 29 A13 -0.08734 0.25883 0.00020 0.37874 30 A14 -0.00557 -0.00925 0.00143 0.37959 31 A15 0.02592 -0.07006 -0.00005 0.38171 32 A16 0.00508 0.02226 0.00658 0.38215 33 A17 0.01134 -0.12304 0.00002 0.38667 34 A18 0.01055 0.02590 -0.00028 0.38676 35 A19 0.00745 0.00929 -0.00007 0.38761 36 A20 -0.00265 -0.03212 -0.00009 0.38771 37 A21 -0.00542 0.02285 -0.00460 0.38793 38 A22 -0.00271 -0.02999 -0.00889 0.38914 39 A23 -0.00680 0.12869 -0.00130 0.43585 40 A24 -0.01041 -0.03463 0.01842 0.45894 41 A25 0.07159 0.27472 0.01758 0.51982 42 A26 -0.01550 -0.06903 0.00440 0.60367 43 A27 0.00131 -0.02303 0.000001000.00000 44 A28 0.07221 -0.25635 0.000001000.00000 45 A29 0.00235 0.01719 0.000001000.00000 46 A30 -0.01558 0.06323 0.000001000.00000 47 D1 0.04713 0.14503 0.000001000.00000 48 D2 0.05230 0.14739 0.000001000.00000 49 D3 -0.01571 -0.05506 0.000001000.00000 50 D4 -0.01054 -0.05270 0.000001000.00000 51 D5 0.08466 0.17410 0.000001000.00000 52 D6 0.06421 0.16354 0.000001000.00000 53 D7 -0.00661 -0.03121 0.000001000.00000 54 D8 0.07931 0.16790 0.000001000.00000 55 D9 0.05887 0.15734 0.000001000.00000 56 D10 -0.01196 -0.03742 0.000001000.00000 57 D11 -0.00246 0.10282 0.000001000.00000 58 D12 0.03936 0.04492 0.000001000.00000 59 D13 0.08986 -0.02168 0.000001000.00000 60 D14 -0.09195 -0.00891 0.000001000.00000 61 D15 -0.05013 -0.06681 0.000001000.00000 62 D16 0.00037 -0.13341 0.000001000.00000 63 D17 -0.04128 0.04754 0.000001000.00000 64 D18 0.00054 -0.01036 0.000001000.00000 65 D19 0.05104 -0.07696 0.000001000.00000 66 D20 -0.08615 0.16123 0.000001000.00000 67 D21 -0.08038 0.15950 0.000001000.00000 68 D22 0.00758 -0.04381 0.000001000.00000 69 D23 0.01335 -0.04554 0.000001000.00000 70 D24 -0.06612 0.14996 0.000001000.00000 71 D25 -0.06035 0.14823 0.000001000.00000 72 D26 0.01571 -0.04259 0.000001000.00000 73 D27 -0.04753 0.14968 0.000001000.00000 74 D28 0.01016 -0.04494 0.000001000.00000 75 D29 -0.05307 0.14733 0.000001000.00000 76 D30 0.07041 0.17389 0.000001000.00000 77 D31 0.07558 0.17625 0.000001000.00000 78 D32 0.00278 0.14477 0.000001000.00000 79 D33 0.04473 0.07267 0.000001000.00000 80 D34 0.09095 0.00709 0.000001000.00000 81 D35 -0.08853 -0.02412 0.000001000.00000 82 D36 -0.04658 -0.09623 0.000001000.00000 83 D37 -0.00036 -0.16181 0.000001000.00000 84 D38 -0.04182 0.06313 0.000001000.00000 85 D39 0.00013 -0.00897 0.000001000.00000 86 D40 0.04635 -0.07455 0.000001000.00000 87 D41 -0.06930 0.17280 0.000001000.00000 88 D42 -0.07485 0.17045 0.000001000.00000 RFO step: Lambda0=2.620263690D-03 Lambda=-3.93986683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.04656154 RMS(Int)= 0.00120463 Iteration 2 RMS(Cart)= 0.00164078 RMS(Int)= 0.00022481 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00022481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57216 0.01415 0.00000 0.01545 0.01525 2.58740 R2 2.03255 0.00017 0.00000 -0.00117 -0.00117 2.03138 R3 2.03006 -0.00319 0.00000 -0.00236 -0.00236 2.02770 R4 2.64788 0.00046 0.00000 -0.01881 -0.01906 2.62883 R5 2.03471 -0.00157 0.00000 -0.00036 -0.00036 2.03435 R6 6.11201 -0.00612 0.00000 -0.03251 -0.03198 6.08003 R7 2.03509 -0.00032 0.00000 -0.00182 -0.00182 2.03327 R8 2.03165 -0.00386 0.00000 -0.00261 -0.00261 2.02903 R9 2.60667 -0.00715 0.00000 0.00373 0.00348 2.61014 R10 2.03176 -0.00368 0.00000 -0.00260 -0.00260 2.02916 R11 2.03467 -0.00042 0.00000 -0.00178 -0.00178 2.03289 R12 2.60960 0.01619 0.00000 0.00182 0.00161 2.61121 R13 2.03453 -0.00161 0.00000 -0.00030 -0.00030 2.03423 R14 2.02974 -0.00344 0.00000 -0.00220 -0.00220 2.02754 R15 2.03290 0.00023 0.00000 -0.00147 -0.00147 2.03143 R16 7.01074 -0.02895 0.00000 -0.20933 -0.20944 6.80130 A1 2.04008 0.01041 0.00000 0.00900 0.00963 2.04971 A2 2.18718 -0.00903 0.00000 -0.02143 -0.02174 2.16544 A3 2.00992 0.00109 0.00000 0.00846 0.00816 2.01808 A4 2.16683 0.01318 0.00000 0.00189 0.00145 2.16829 A5 2.05922 -0.00603 0.00000 -0.00588 -0.00587 2.05335 A6 2.04998 -0.00752 0.00000 0.00027 0.00020 2.05019 A7 1.02216 -0.00271 0.00000 -0.01907 -0.01920 1.00297 A8 1.99959 0.00631 0.00000 0.02715 0.02712 2.02671 A9 2.18343 -0.00803 0.00000 -0.02417 -0.02440 2.15903 A10 2.41441 0.00226 0.00000 0.00860 0.00859 2.42300 A11 1.69369 -0.00434 0.00000 -0.01702 -0.01714 1.67656 A12 1.99932 0.00225 0.00000 0.00616 0.00623 2.00554 A13 0.98298 -0.01336 0.00000 -0.00439 -0.00436 0.97862 A14 1.69241 -0.00406 0.00000 -0.01257 -0.01256 1.67985 A15 2.41528 0.00503 0.00000 0.00961 0.00947 2.42475 A16 2.17822 -0.00889 0.00000 -0.02289 -0.02288 2.15534 A17 2.03382 0.01159 0.00000 0.01493 0.01483 2.04865 A18 1.99074 0.00104 0.00000 0.00624 0.00631 1.99704 A19 2.16013 0.01228 0.00000 0.00532 0.00499 2.16512 A20 2.06163 -0.00574 0.00000 -0.00431 -0.00430 2.05733 A21 2.05335 -0.00697 0.00000 -0.00385 -0.00378 2.04957 A22 2.19628 -0.00759 0.00000 -0.02344 -0.02355 2.17273 A23 2.00664 0.00492 0.00000 0.01942 0.01982 2.02645 A24 2.01998 0.00277 0.00000 0.00610 0.00594 2.02592 A25 0.86700 -0.01147 0.00000 0.02519 0.02477 0.89177 A26 2.42849 0.00100 0.00000 -0.00340 -0.00366 2.42483 A27 1.69588 -0.00154 0.00000 -0.01733 -0.01697 1.67890 A28 0.91751 -0.00024 0.00000 -0.00251 -0.00303 0.91447 A29 1.68913 -0.00244 0.00000 -0.01035 -0.01032 1.67881 A30 2.42447 -0.00185 0.00000 -0.00252 -0.00237 2.42211 D1 -2.95509 -0.01147 0.00000 -0.04282 -0.04299 -2.99808 D2 0.31827 -0.00746 0.00000 -0.00874 -0.00883 0.30943 D3 -0.15147 -0.00211 0.00000 -0.05485 -0.05465 -0.20612 D4 3.12188 0.00190 0.00000 -0.02077 -0.02050 3.10139 D5 -1.12883 0.00662 0.00000 0.06752 0.06735 -1.06148 D6 2.83133 0.00669 0.00000 0.06958 0.06963 2.90096 D7 0.18518 0.00440 0.00000 0.04533 0.04558 0.23075 D8 1.88165 0.00273 0.00000 0.03318 0.03282 1.91447 D9 -0.44138 0.00280 0.00000 0.03523 0.03511 -0.40628 D10 -3.08753 0.00051 0.00000 0.01098 0.01105 -3.07648 D11 -3.13609 -0.00222 0.00000 -0.00120 -0.00108 -3.13717 D12 -0.90982 -0.00555 0.00000 -0.01894 -0.01881 -0.92864 D13 1.51824 -0.00342 0.00000 -0.01483 -0.01477 1.50347 D14 -1.51914 0.00368 0.00000 0.01665 0.01670 -1.50244 D15 0.70713 0.00034 0.00000 -0.00109 -0.00104 0.70609 D16 3.13520 0.00247 0.00000 0.00302 0.00300 3.13820 D17 0.92835 0.00376 0.00000 0.01077 0.01065 0.93900 D18 -3.12857 0.00043 0.00000 -0.00697 -0.00709 -3.13565 D19 -0.70050 0.00255 0.00000 -0.00286 -0.00305 -0.70355 D20 1.10347 -0.01351 0.00000 -0.04473 -0.04459 1.05888 D21 -1.89851 -0.00915 0.00000 -0.02002 -0.01980 -1.91831 D22 -0.17762 -0.00304 0.00000 -0.04227 -0.04233 -0.21996 D23 3.10358 0.00132 0.00000 -0.01757 -0.01754 3.08604 D24 -2.87272 -0.01358 0.00000 -0.04014 -0.04007 -2.91280 D25 0.40848 -0.00922 0.00000 -0.01543 -0.01528 0.39320 D26 0.17504 0.00439 0.00000 0.03867 0.03867 0.21371 D27 2.93273 0.00560 0.00000 0.04740 0.04769 2.98042 D28 -3.10555 0.00013 0.00000 0.01404 0.01394 -3.09161 D29 -0.34786 0.00134 0.00000 0.02277 0.02295 -0.32491 D30 1.00693 -0.00676 0.00000 -0.02969 -0.03036 0.97658 D31 -2.00290 -0.00275 0.00000 0.00439 0.00380 -1.99910 D32 -3.13962 -0.00284 0.00000 0.00668 0.00670 -3.13292 D33 0.86321 0.00512 0.00000 0.02782 0.02773 0.89094 D34 -1.63772 0.00701 0.00000 0.03962 0.03936 -1.59836 D35 1.64740 -0.00653 0.00000 -0.04345 -0.04313 1.60427 D36 -0.63295 0.00142 0.00000 -0.02232 -0.02209 -0.65505 D37 -3.13389 0.00331 0.00000 -0.01051 -0.01046 3.13883 D38 -0.85132 -0.00761 0.00000 -0.02083 -0.02080 -0.87213 D39 -3.13168 0.00034 0.00000 0.00030 0.00023 -3.13145 D40 0.65057 0.00223 0.00000 0.01211 0.01186 0.66243 D41 -1.01739 0.00027 0.00000 0.03252 0.03292 -0.98448 D42 1.98520 -0.00399 0.00000 0.00788 0.00818 1.99339 Item Value Threshold Converged? Maximum Force 0.028945 0.000450 NO RMS Force 0.006926 0.000300 NO Maximum Displacement 0.209734 0.001800 NO RMS Displacement 0.047819 0.001200 NO Predicted change in Energy=-1.263455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172370 0.977227 -1.151859 2 6 0 0.003593 1.225522 -0.483275 3 6 0 -0.133969 1.169128 0.899872 4 6 0 0.740512 -1.380186 -0.857404 5 6 0 0.590377 -1.404980 0.515417 6 6 0 -0.595542 -1.130097 1.169162 7 1 0 1.192731 1.182312 -2.206881 8 1 0 -0.894763 1.325801 -1.067930 9 1 0 1.477867 -1.500122 1.117157 10 1 0 -1.551547 -1.055788 0.687797 11 1 0 -0.612432 -1.334614 2.224379 12 1 0 2.130817 0.894327 -0.676609 13 1 0 -1.030682 1.604506 1.304894 14 1 0 0.695889 1.128046 1.579960 15 1 0 -0.084787 -1.338150 -1.543062 16 1 0 1.635752 -1.815591 -1.265106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369195 0.000000 3 C 2.439867 1.391114 0.000000 4 C 2.414663 2.733630 3.217411 0.000000 5 C 2.965373 2.874238 2.701576 1.381229 0.000000 6 C 3.599092 2.939124 2.360508 2.440196 1.381791 7 H 1.074963 2.094453 3.378198 2.931209 3.803659 8 H 2.097996 1.076532 2.115561 3.168724 3.488524 9 H 3.373280 3.487693 3.125720 2.111153 1.076467 10 H 3.864868 2.999040 2.646649 2.783238 2.177036 11 H 4.464203 3.776926 2.872624 3.365994 2.090992 12 H 1.073013 2.161515 2.773096 2.671898 3.013419 13 H 3.358952 2.100215 1.075961 4.089137 3.508292 14 H 2.777160 2.178466 1.073718 3.497708 2.749656 15 H 2.663541 2.775495 3.500969 1.073784 2.167406 16 H 2.833263 3.538866 4.089938 1.075757 2.105155 6 7 8 9 10 6 C 0.000000 7 H 4.465739 0.000000 8 H 3.335498 2.382316 0.000000 9 H 2.106811 4.280886 4.288336 0.000000 10 H 1.072930 4.573763 3.030826 3.091785 0.000000 11 H 1.074986 5.406440 4.242266 2.371220 1.822297 12 H 3.864996 1.817876 3.081142 3.062241 4.384558 13 H 2.772331 4.177844 2.392999 3.995846 2.780157 14 H 2.633583 3.819681 3.095255 2.780818 3.258229 15 H 2.767728 2.902660 2.824614 3.089480 2.684742 16 H 3.372572 3.173426 4.038655 2.408241 3.814447 11 12 13 14 15 11 H 0.000000 12 H 4.572671 0.000000 13 H 3.107863 3.798129 0.000000 14 H 2.862110 2.684352 1.812104 0.000000 15 H 3.804212 3.262452 4.202950 4.055224 0.000000 16 H 4.178777 2.816927 5.041016 4.200327 1.807059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637916 0.729405 0.235971 2 6 0 -1.314021 -0.462532 -0.354851 3 6 0 -0.576457 -1.467303 0.262915 4 6 0 0.605006 1.481356 -0.248246 5 6 0 1.312837 0.461475 0.357238 6 6 0 1.609975 -0.742283 -0.252699 7 1 0 -2.323877 1.371121 -0.286718 8 1 0 -1.514589 -0.569279 -1.407134 9 1 0 1.519205 0.548166 1.410176 10 1 0 1.491903 -0.937606 -1.301073 11 1 0 2.294901 -1.382628 0.273067 12 1 0 -1.515862 0.934539 1.282097 13 1 0 -0.589772 -2.429230 -0.218967 14 1 0 -0.368203 -1.491873 1.315957 15 1 0 0.392418 1.511674 -1.300338 16 1 0 0.617331 2.444403 0.230966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004283 3.3370468 2.2255247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 224.2845558356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.589151875 A.U. after 12 cycles Convg = 0.9815D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010526128 -0.016009390 -0.000739749 2 6 0.010154626 0.010685193 0.015797436 3 6 -0.018245748 -0.010742335 -0.000857568 4 6 0.012796620 0.000641583 0.004849476 5 6 -0.009308746 -0.013076385 -0.022120299 6 6 0.015546754 0.027043189 0.001651814 7 1 0.002310566 -0.009846189 -0.001913396 8 1 0.001407584 0.006670036 0.000737535 9 1 -0.001642918 -0.006676325 -0.000456427 10 1 0.003986310 -0.005298755 -0.003911064 11 1 -0.004280776 0.009714660 0.002011860 12 1 -0.003723897 0.003767094 0.003648712 13 1 -0.000760596 -0.006211748 0.004419344 14 1 0.002250227 0.003552602 -0.006333603 15 1 -0.002208101 -0.002144950 0.006106834 16 1 0.002244225 0.007931719 -0.002890905 ------------------------------------------------------------------- Cartesian Forces: Max 0.027043189 RMS 0.008957458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025131050 RMS 0.005163312 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 --- -0.16194 0.00583 0.00669 0.00736 0.01236 Eigenvalues --- 0.01474 0.01599 0.01727 0.01839 0.02036 Eigenvalues --- 0.02080 0.02202 0.02343 0.02461 0.02574 Eigenvalues --- 0.02861 0.04594 0.06261 0.06958 0.07218 Eigenvalues --- 0.07460 0.07495 0.07549 0.07899 0.11373 Eigenvalues --- 0.14379 0.14474 0.23912 0.37874 0.37959 Eigenvalues --- 0.38171 0.38219 0.38667 0.38676 0.38761 Eigenvalues --- 0.38771 0.38796 0.38915 0.43585 0.45889 Eigenvalues --- 0.51967 0.604121000.000001000.000001000.00000 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: A25 A13 A28 A7 D5 1 0.28151 0.26218 -0.25229 -0.25137 0.18083 D41 D6 D31 D42 D8 1 0.17478 0.17214 0.17196 0.16889 0.16862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03733 0.13568 -0.00936 -0.16194 2 R2 0.00154 0.00135 -0.00777 0.00583 3 R3 0.00115 -0.00481 -0.02416 0.00669 4 R4 -0.03776 -0.15982 0.00329 0.00736 5 R5 -0.00002 -0.00030 -0.00739 0.01236 6 R6 0.63733 0.05060 0.00352 0.01474 7 R7 -0.00189 -0.00092 -0.00999 0.01599 8 R8 -0.00170 0.00354 0.00023 0.01727 9 R9 -0.03894 0.14695 -0.00328 0.01839 10 R10 -0.00170 -0.00466 -0.00466 0.02036 11 R11 -0.00190 0.00086 -0.00343 0.02080 12 R12 0.03743 -0.14452 -0.00051 0.02202 13 R13 -0.00002 -0.00025 0.00327 0.02343 14 R14 0.00114 0.00379 0.00628 0.02461 15 R15 0.00154 -0.00087 0.00566 0.02574 16 R16 -0.66436 -0.02483 -0.01026 0.02861 17 A1 -0.00377 -0.12587 -0.00216 0.04594 18 A2 -0.00328 0.03192 -0.00498 0.06261 19 A3 -0.01081 0.03338 -0.00090 0.06958 20 A4 0.00418 -0.02661 0.00985 0.07218 21 A5 -0.00268 -0.01560 0.01640 0.07460 22 A6 -0.00216 0.04066 0.00133 0.07495 23 A7 -0.08258 -0.25137 0.00431 0.07549 24 A8 0.00960 0.12600 -0.00073 0.07899 25 A9 0.00543 -0.02246 0.00005 0.11373 26 A10 0.02398 0.06737 0.00107 0.14379 27 A11 -0.00745 -0.00013 -0.00033 0.14474 28 A12 0.01250 -0.02247 0.02062 0.23912 29 A13 -0.08393 0.26218 0.00014 0.37874 30 A14 -0.00652 -0.00797 0.00091 0.37959 31 A15 0.02442 -0.07151 0.00025 0.38171 32 A16 0.00477 0.02039 0.00423 0.38219 33 A17 0.00997 -0.12371 -0.00003 0.38667 34 A18 0.01164 0.02648 0.00019 0.38676 35 A19 0.00508 0.00520 -0.00012 0.38761 36 A20 -0.00245 -0.03029 -0.00008 0.38771 37 A21 -0.00329 0.02465 -0.00279 0.38796 38 A22 -0.00365 -0.03284 -0.00592 0.38915 39 A23 -0.00466 0.12718 -0.00057 0.43585 40 A24 -0.01106 -0.03271 0.01184 0.45889 41 A25 0.07158 0.28151 0.01191 0.51967 42 A26 -0.01618 -0.07368 0.00414 0.60412 43 A27 0.00220 -0.02126 0.000001000.00000 44 A28 0.07161 -0.25229 0.000001000.00000 45 A29 0.00283 0.01181 0.000001000.00000 46 A30 -0.01586 0.06628 0.000001000.00000 47 D1 0.04715 0.13881 0.000001000.00000 48 D2 0.05225 0.14614 0.000001000.00000 49 D3 -0.01545 -0.06186 0.000001000.00000 50 D4 -0.01035 -0.05453 0.000001000.00000 51 D5 0.08207 0.18083 0.000001000.00000 52 D6 0.06382 0.17214 0.000001000.00000 53 D7 -0.00590 -0.02042 0.000001000.00000 54 D8 0.07693 0.16862 0.000001000.00000 55 D9 0.05868 0.15993 0.000001000.00000 56 D10 -0.01104 -0.03263 0.000001000.00000 57 D11 -0.00116 0.10718 0.000001000.00000 58 D12 0.04018 0.04390 0.000001000.00000 59 D13 0.08952 -0.02207 0.000001000.00000 60 D14 -0.09042 -0.00445 0.000001000.00000 61 D15 -0.04908 -0.06772 0.000001000.00000 62 D16 0.00026 -0.13369 0.000001000.00000 63 D17 -0.04119 0.04952 0.000001000.00000 64 D18 0.00014 -0.01375 0.000001000.00000 65 D19 0.04949 -0.07972 0.000001000.00000 66 D20 -0.08243 0.15506 0.000001000.00000 67 D21 -0.07727 0.15619 0.000001000.00000 68 D22 0.00662 -0.04876 0.000001000.00000 69 D23 0.01178 -0.04763 0.000001000.00000 70 D24 -0.06455 0.14554 0.000001000.00000 71 D25 -0.05939 0.14668 0.000001000.00000 72 D26 0.01525 -0.03198 0.000001000.00000 73 D27 -0.04722 0.15532 0.000001000.00000 74 D28 0.01018 -0.03787 0.000001000.00000 75 D29 -0.05229 0.14943 0.000001000.00000 76 D30 0.06790 0.16463 0.000001000.00000 77 D31 0.07300 0.17196 0.000001000.00000 78 D32 0.00156 0.14204 0.000001000.00000 79 D33 0.04441 0.07280 0.000001000.00000 80 D34 0.09021 0.01192 0.000001000.00000 81 D35 -0.08901 -0.02977 0.000001000.00000 82 D36 -0.04616 -0.09901 0.000001000.00000 83 D37 -0.00036 -0.15990 0.000001000.00000 84 D38 -0.04270 0.05880 0.000001000.00000 85 D39 0.00015 -0.01044 0.000001000.00000 86 D40 0.04595 -0.07132 0.000001000.00000 87 D41 -0.06776 0.17478 0.000001000.00000 88 D42 -0.07283 0.16889 0.000001000.00000 RFO step: Lambda0=5.395443553D-04 Lambda=-3.12964420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04012681 RMS(Int)= 0.00051743 Iteration 2 RMS(Cart)= 0.00054286 RMS(Int)= 0.00016606 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00016606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58740 0.01018 0.00000 0.00887 0.00876 2.59616 R2 2.03138 0.00004 0.00000 -0.00065 -0.00065 2.03074 R3 2.02770 -0.00200 0.00000 -0.00107 -0.00107 2.02663 R4 2.62883 0.00102 0.00000 -0.00722 -0.00734 2.62149 R5 2.03435 -0.00095 0.00000 -0.00035 -0.00035 2.03400 R6 6.08003 -0.00378 0.00000 -0.02707 -0.02673 6.05330 R7 2.03327 -0.00022 0.00000 -0.00097 -0.00097 2.03231 R8 2.02903 -0.00241 0.00000 -0.00119 -0.00119 2.02784 R9 2.61014 -0.00486 0.00000 0.00019 0.00007 2.61021 R10 2.02916 -0.00229 0.00000 -0.00114 -0.00114 2.02801 R11 2.03289 -0.00025 0.00000 -0.00089 -0.00089 2.03199 R12 2.61121 0.00947 0.00000 0.00334 0.00322 2.61443 R13 2.03423 -0.00102 0.00000 -0.00033 -0.00033 2.03390 R14 2.02754 -0.00216 0.00000 -0.00106 -0.00106 2.02648 R15 2.03143 0.00019 0.00000 -0.00064 -0.00064 2.03079 R16 6.80130 -0.02513 0.00000 -0.19434 -0.19447 6.60683 A1 2.04971 0.00680 0.00000 0.00869 0.00905 2.05877 A2 2.16544 -0.00634 0.00000 -0.01743 -0.01771 2.14773 A3 2.01808 0.00096 0.00000 0.00336 0.00319 2.02126 A4 2.16829 0.00756 0.00000 -0.00575 -0.00608 2.16220 A5 2.05335 -0.00360 0.00000 -0.00113 -0.00123 2.05211 A6 2.05019 -0.00442 0.00000 0.00169 0.00151 2.05170 A7 1.00297 -0.00273 0.00000 -0.00488 -0.00486 0.99810 A8 2.02671 0.00516 0.00000 0.01836 0.01825 2.04496 A9 2.15903 -0.00605 0.00000 -0.02091 -0.02089 2.13814 A10 2.42300 0.00199 0.00000 0.00951 0.00938 2.43238 A11 1.67656 -0.00301 0.00000 -0.00945 -0.00943 1.66713 A12 2.00554 0.00133 0.00000 0.00087 0.00094 2.00648 A13 0.97862 -0.00814 0.00000 -0.00142 -0.00133 0.97729 A14 1.67985 -0.00319 0.00000 -0.01169 -0.01170 1.66815 A15 2.42475 0.00333 0.00000 0.01114 0.01102 2.43577 A16 2.15534 -0.00649 0.00000 -0.01981 -0.01981 2.13553 A17 2.04865 0.00764 0.00000 0.01302 0.01289 2.06154 A18 1.99704 0.00107 0.00000 0.00364 0.00371 2.00075 A19 2.16512 0.00712 0.00000 -0.00495 -0.00529 2.15984 A20 2.05733 -0.00346 0.00000 0.00007 -0.00007 2.05726 A21 2.04957 -0.00417 0.00000 -0.00007 -0.00016 2.04941 A22 2.17273 -0.00591 0.00000 -0.02093 -0.02114 2.15159 A23 2.02645 0.00419 0.00000 0.01426 0.01461 2.04106 A24 2.02592 0.00179 0.00000 0.00199 0.00183 2.02775 A25 0.89177 -0.00638 0.00000 0.01983 0.01961 0.91139 A26 2.42483 0.00048 0.00000 -0.00257 -0.00271 2.42212 A27 1.67890 -0.00139 0.00000 -0.00873 -0.00847 1.67043 A28 0.91447 -0.00036 0.00000 0.01618 0.01590 0.93037 A29 1.67881 -0.00198 0.00000 -0.00986 -0.00958 1.66923 A30 2.42211 -0.00092 0.00000 -0.00074 -0.00094 2.42117 D1 -2.99808 -0.00882 0.00000 -0.04840 -0.04849 -3.04657 D2 0.30943 -0.00501 0.00000 -0.01103 -0.01109 0.29834 D3 -0.20612 -0.00363 0.00000 -0.06560 -0.06549 -0.27161 D4 3.10139 0.00017 0.00000 -0.02823 -0.02809 3.07330 D5 -1.06148 0.00640 0.00000 0.06006 0.05997 -1.00151 D6 2.90096 0.00639 0.00000 0.05675 0.05668 2.95764 D7 0.23075 0.00474 0.00000 0.05971 0.05977 0.29052 D8 1.91447 0.00267 0.00000 0.02251 0.02234 1.93681 D9 -0.40628 0.00266 0.00000 0.01919 0.01905 -0.38722 D10 -3.07648 0.00101 0.00000 0.02216 0.02214 -3.05434 D11 -3.13717 -0.00131 0.00000 -0.00304 -0.00300 -3.14017 D12 -0.92864 -0.00411 0.00000 -0.01861 -0.01860 -0.94723 D13 1.50347 -0.00284 0.00000 -0.01615 -0.01622 1.48725 D14 -1.50244 0.00291 0.00000 0.01595 0.01604 -1.48640 D15 0.70609 0.00011 0.00000 0.00038 0.00045 0.70654 D16 3.13820 0.00138 0.00000 0.00284 0.00283 3.14103 D17 0.93900 0.00308 0.00000 0.01435 0.01437 0.95337 D18 -3.13565 0.00027 0.00000 -0.00122 -0.00122 -3.13687 D19 -0.70355 0.00155 0.00000 0.00124 0.00116 -0.70239 D20 1.05888 -0.01039 0.00000 -0.06080 -0.06074 0.99814 D21 -1.91831 -0.00619 0.00000 -0.02463 -0.02453 -1.94284 D22 -0.21996 -0.00417 0.00000 -0.05985 -0.05991 -0.27986 D23 3.08604 0.00002 0.00000 -0.02368 -0.02370 3.06234 D24 -2.91280 -0.01041 0.00000 -0.05317 -0.05309 -2.96589 D25 0.39320 -0.00621 0.00000 -0.01700 -0.01688 0.37632 D26 0.21371 0.00496 0.00000 0.06216 0.06203 0.27574 D27 2.98042 0.00574 0.00000 0.04872 0.04877 3.02919 D28 -3.09161 0.00083 0.00000 0.02616 0.02598 -3.06563 D29 -0.32491 0.00162 0.00000 0.01271 0.01273 -0.31218 D30 0.97658 -0.00543 0.00000 -0.03910 -0.03956 0.93702 D31 -1.99910 -0.00163 0.00000 -0.00173 -0.00216 -2.00126 D32 -3.13292 -0.00171 0.00000 -0.00333 -0.00333 -3.13626 D33 0.89094 0.00432 0.00000 0.02406 0.02404 0.91499 D34 -1.59836 0.00583 0.00000 0.04074 0.04057 -1.55779 D35 1.60427 -0.00566 0.00000 -0.04373 -0.04355 1.56072 D36 -0.65505 0.00037 0.00000 -0.01634 -0.01617 -0.67122 D37 3.13883 0.00187 0.00000 0.00035 0.00035 3.13918 D38 -0.87213 -0.00583 0.00000 -0.02960 -0.02956 -0.90169 D39 -3.13145 0.00019 0.00000 -0.00221 -0.00219 -3.13364 D40 0.66243 0.00170 0.00000 0.01447 0.01434 0.67677 D41 -0.98448 0.00210 0.00000 0.03855 0.03898 -0.94549 D42 1.99339 -0.00203 0.00000 0.00254 0.00293 1.99632 Item Value Threshold Converged? Maximum Force 0.025131 0.000450 NO RMS Force 0.005163 0.000300 NO Maximum Displacement 0.163515 0.001800 NO RMS Displacement 0.040114 0.001200 NO Predicted change in Energy=-1.068230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154889 0.923324 -1.132371 2 6 0 -0.010819 1.218236 -0.467872 3 6 0 -0.154877 1.147055 0.910023 4 6 0 0.757219 -1.354034 -0.871424 5 6 0 0.604443 -1.397668 0.500672 6 6 0 -0.573223 -1.079707 1.153413 7 1 0 1.187946 1.095784 -2.192546 8 1 0 -0.904450 1.333749 -1.056600 9 1 0 1.489838 -1.510044 1.102214 10 1 0 -1.521365 -1.012142 0.656993 11 1 0 -0.604355 -1.252679 2.213592 12 1 0 2.105513 0.849624 -0.641427 13 1 0 -1.051535 1.564602 1.332222 14 1 0 0.685312 1.110877 1.576576 15 1 0 -0.080081 -1.315615 -1.541621 16 1 0 1.651730 -1.774023 -1.295329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373830 0.000000 3 C 2.436579 1.387232 0.000000 4 C 2.326498 2.714647 3.203267 0.000000 5 C 2.890817 2.856498 2.686960 1.381265 0.000000 6 C 3.496186 2.867997 2.278755 2.438298 1.383498 7 H 1.074619 2.103933 3.381085 2.816469 3.716343 8 H 2.101206 1.076346 2.112894 3.165377 3.487477 9 H 3.320668 3.487213 3.130847 2.110998 1.076292 10 H 3.756353 2.919187 2.567770 2.764940 2.166131 11 H 4.361812 3.694314 2.767680 3.373645 2.101501 12 H 1.072448 2.155194 2.757685 2.593628 2.933927 13 H 3.369534 2.107936 1.075450 4.079961 3.494107 14 H 2.755735 2.162381 1.073089 3.474717 2.730734 15 H 2.589495 2.752842 3.475759 1.073178 2.155520 16 H 2.747560 3.521700 4.081679 1.075284 2.112835 6 7 8 9 10 6 C 0.000000 7 H 4.362330 0.000000 8 H 3.289171 2.392722 0.000000 9 H 2.108087 4.211522 4.298866 0.000000 10 H 1.072368 4.461344 2.969881 3.084392 0.000000 11 H 1.074647 5.304873 4.180171 2.384752 1.822571 12 H 3.757579 1.818927 3.076788 2.997895 4.278588 13 H 2.693163 4.202268 2.404454 3.995614 2.704863 14 H 2.561569 3.802519 3.083931 2.782357 3.197228 15 H 2.749918 2.801150 2.816729 3.080959 2.646375 16 H 3.380654 3.042349 4.031041 2.417458 3.802703 11 12 13 14 15 11 H 0.000000 12 H 4.462533 0.000000 13 H 2.985609 3.791232 0.000000 14 H 2.766845 2.646651 1.811687 0.000000 15 H 3.792156 3.205532 4.183103 4.024530 0.000000 16 H 4.204074 2.741721 5.035681 4.183832 1.808305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572161 0.742855 0.243409 2 6 0 -1.304843 -0.472056 -0.339635 3 6 0 -0.552663 -1.470101 0.262481 4 6 0 0.576889 1.482672 -0.253428 5 6 0 1.304107 0.470476 0.341974 6 6 0 1.547995 -0.753899 -0.254257 7 1 0 -2.238648 1.411981 -0.269302 8 1 0 -1.536164 -0.584865 -1.384759 9 1 0 1.540339 0.568533 1.387433 10 1 0 1.411790 -0.935522 -1.302318 11 1 0 2.214594 -1.421772 0.259998 12 1 0 -1.433764 0.932618 1.289822 13 1 0 -0.553760 -2.437231 -0.207891 14 1 0 -0.342675 -1.478536 1.314790 15 1 0 0.362722 1.494035 -1.304958 16 1 0 0.579624 2.451081 0.213917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725291 3.5140847 2.2896310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 226.1510968712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.599664365 A.U. after 12 cycles Convg = 0.8280D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011594459 -0.015155792 0.002186989 2 6 0.009076529 0.010934185 0.008836114 3 6 -0.013714802 -0.011212701 0.001084411 4 6 0.009183818 0.002410216 0.004593340 5 6 -0.007277086 -0.013014771 -0.016432149 6 6 0.014643012 0.024873912 -0.001422538 7 1 0.001962416 -0.007825751 -0.001214737 8 1 0.001147456 0.005724618 0.000421109 9 1 -0.001301014 -0.005716975 -0.000294396 10 1 0.002398455 -0.005650200 -0.002486925 11 1 -0.003497393 0.007610410 0.001259189 12 1 -0.002380811 0.004083101 0.002410303 13 1 -0.000608560 -0.004852962 0.003237965 14 1 0.001806176 0.004131260 -0.004382189 15 1 -0.001653793 -0.002738033 0.004268068 16 1 0.001810057 0.006399482 -0.002064553 ------------------------------------------------------------------- Cartesian Forces: Max 0.024873912 RMS 0.007681971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021046358 RMS 0.004031797 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.15916 0.00591 0.00733 0.00870 0.01235 Eigenvalues --- 0.01483 0.01576 0.01738 0.01838 0.02048 Eigenvalues --- 0.02117 0.02203 0.02333 0.02534 0.02596 Eigenvalues --- 0.02840 0.04636 0.06258 0.06959 0.07220 Eigenvalues --- 0.07444 0.07519 0.07549 0.07907 0.11346 Eigenvalues --- 0.14299 0.14410 0.23801 0.37877 0.37958 Eigenvalues --- 0.38171 0.38220 0.38667 0.38676 0.38761 Eigenvalues --- 0.38770 0.38796 0.38908 0.43699 0.45837 Eigenvalues --- 0.51985 0.604571000.000001000.000001000.00000 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: A25 A13 A28 A7 D5 1 0.28086 0.26483 -0.25628 -0.25341 0.17213 D31 D30 D41 D42 D6 1 0.17122 0.16983 0.16628 0.16580 0.16562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03666 0.13562 -0.00953 -0.15916 2 R2 0.00157 0.00138 0.00061 0.00591 3 R3 0.00119 -0.00481 -0.00333 0.00733 4 R4 -0.03698 -0.15568 0.02015 0.00870 5 R5 -0.00002 -0.00029 -0.00782 0.01235 6 R6 0.64079 0.05674 0.00376 0.01483 7 R7 -0.00186 -0.00079 -0.00810 0.01576 8 R8 -0.00166 0.00373 -0.00190 0.01738 9 R9 -0.03793 0.14619 -0.00250 0.01838 10 R10 -0.00165 -0.00470 -0.00276 0.02048 11 R11 -0.00187 0.00094 -0.00530 0.02117 12 R12 0.03650 -0.14295 -0.00037 0.02203 13 R13 -0.00002 -0.00029 0.00238 0.02333 14 R14 0.00119 0.00392 0.00228 0.02534 15 R15 0.00157 -0.00079 -0.00854 0.02596 16 R16 -0.66484 0.00211 -0.00868 0.02840 17 A1 -0.00223 -0.12400 -0.00259 0.04636 18 A2 -0.00492 0.02966 -0.00383 0.06258 19 A3 -0.01186 0.03074 -0.00127 0.06959 20 A4 0.00259 -0.02224 0.00719 0.07220 21 A5 -0.00050 -0.01726 -0.01091 0.07444 22 A6 -0.00284 0.03850 0.00485 0.07519 23 A7 -0.08015 -0.25341 0.00343 0.07549 24 A8 0.00815 0.12459 0.00119 0.07907 25 A9 0.00590 -0.02032 0.00005 0.11346 26 A10 0.02277 0.06847 0.00071 0.14299 27 A11 -0.00772 -0.00085 -0.00026 0.14410 28 A12 0.01316 -0.02197 0.01335 0.23801 29 A13 -0.08098 0.26483 -0.00017 0.37877 30 A14 -0.00705 -0.00365 0.00058 0.37958 31 A15 0.02303 -0.07587 0.00019 0.38171 32 A16 0.00526 0.02225 0.00268 0.38220 33 A17 0.00847 -0.12630 -0.00009 0.38667 34 A18 0.01249 0.02564 -0.00013 0.38676 35 A19 0.00346 0.00262 -0.00007 0.38761 36 A20 -0.00311 -0.02840 -0.00007 0.38770 37 A21 -0.00108 0.02621 -0.00179 0.38796 38 A22 -0.00524 -0.02803 -0.00381 0.38908 39 A23 -0.00289 0.12339 0.00099 0.43699 40 A24 -0.01216 -0.03094 0.00749 0.45837 41 A25 0.07190 0.28086 0.00845 0.51985 42 A26 -0.01668 -0.07727 0.00367 0.60457 43 A27 0.00311 -0.01606 0.000001000.00000 44 A28 0.07179 -0.25628 0.000001000.00000 45 A29 0.00370 0.01003 0.000001000.00000 46 A30 -0.01638 0.06998 0.000001000.00000 47 D1 0.04772 0.14762 0.000001000.00000 48 D2 0.05246 0.14901 0.000001000.00000 49 D3 -0.01528 -0.05042 0.000001000.00000 50 D4 -0.01053 -0.04904 0.000001000.00000 51 D5 0.07859 0.17213 0.000001000.00000 52 D6 0.06262 0.16562 0.000001000.00000 53 D7 -0.00564 -0.02651 0.000001000.00000 54 D8 0.07410 0.16474 0.000001000.00000 55 D9 0.05813 0.15823 0.000001000.00000 56 D10 -0.01013 -0.03389 0.000001000.00000 57 D11 -0.00112 0.11269 0.000001000.00000 58 D12 0.04032 0.04720 0.000001000.00000 59 D13 0.08895 -0.01983 0.000001000.00000 60 D14 -0.08977 -0.00447 0.000001000.00000 61 D15 -0.04834 -0.06996 0.000001000.00000 62 D16 0.00029 -0.13699 0.000001000.00000 63 D17 -0.04129 0.05093 0.000001000.00000 64 D18 0.00014 -0.01457 0.000001000.00000 65 D19 0.04877 -0.08160 0.000001000.00000 66 D20 -0.07908 0.16558 0.000001000.00000 67 D21 -0.07454 0.16024 0.000001000.00000 68 D22 0.00615 -0.03817 0.000001000.00000 69 D23 0.01069 -0.04351 0.000001000.00000 70 D24 -0.06311 0.15454 0.000001000.00000 71 D25 -0.05857 0.14920 0.000001000.00000 72 D26 0.01498 -0.03759 0.000001000.00000 73 D27 -0.04775 0.14870 0.000001000.00000 74 D28 0.01024 -0.03807 0.000001000.00000 75 D29 -0.05249 0.14823 0.000001000.00000 76 D30 0.06617 0.16983 0.000001000.00000 77 D31 0.07091 0.17122 0.000001000.00000 78 D32 0.00124 0.14068 0.000001000.00000 79 D33 0.04404 0.07007 0.000001000.00000 80 D34 0.08980 0.00659 0.000001000.00000 81 D35 -0.08884 -0.02480 0.000001000.00000 82 D36 -0.04604 -0.09541 0.000001000.00000 83 D37 -0.00027 -0.15889 0.000001000.00000 84 D38 -0.04270 0.06072 0.000001000.00000 85 D39 0.00010 -0.00989 0.000001000.00000 86 D40 0.04586 -0.07337 0.000001000.00000 87 D41 -0.06592 0.16628 0.000001000.00000 88 D42 -0.07066 0.16580 0.000001000.00000 RFO step: Lambda0=5.683321174D-04 Lambda=-2.40281045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03648530 RMS(Int)= 0.00058398 Iteration 2 RMS(Cart)= 0.00065945 RMS(Int)= 0.00015956 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00015956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59616 0.00621 0.00000 0.00741 0.00738 2.60354 R2 2.03074 0.00000 0.00000 -0.00032 -0.00032 2.03041 R3 2.02663 -0.00129 0.00000 -0.00041 -0.00041 2.02622 R4 2.62149 0.00296 0.00000 -0.00263 -0.00264 2.61885 R5 2.03400 -0.00057 0.00000 -0.00037 -0.00037 2.03363 R6 6.05330 -0.00254 0.00000 -0.01919 -0.01898 6.03431 R7 2.03231 -0.00011 0.00000 -0.00043 -0.00043 2.03187 R8 2.02784 -0.00145 0.00000 -0.00014 -0.00014 2.02771 R9 2.61021 -0.00438 0.00000 0.00081 0.00080 2.61101 R10 2.02801 -0.00147 0.00000 -0.00056 -0.00056 2.02745 R11 2.03199 -0.00018 0.00000 -0.00047 -0.00047 2.03152 R12 2.61443 0.00707 0.00000 0.00252 0.00249 2.61692 R13 2.03390 -0.00064 0.00000 -0.00041 -0.00041 2.03348 R14 2.02648 -0.00133 0.00000 -0.00006 -0.00006 2.02642 R15 2.03079 0.00012 0.00000 -0.00019 -0.00019 2.03060 R16 6.60683 -0.02105 0.00000 -0.18642 -0.18657 6.42026 A1 2.05877 0.00526 0.00000 0.00866 0.00892 2.06769 A2 2.14773 -0.00478 0.00000 -0.01692 -0.01736 2.13037 A3 2.02126 0.00046 0.00000 -0.00099 -0.00119 2.02008 A4 2.16220 0.00402 0.00000 -0.01180 -0.01197 2.15023 A5 2.05211 -0.00195 0.00000 0.00212 0.00190 2.05401 A6 2.05170 -0.00257 0.00000 0.00308 0.00281 2.05451 A7 0.99810 -0.00143 0.00000 -0.00585 -0.00570 0.99241 A8 2.04496 0.00344 0.00000 0.01466 0.01451 2.05947 A9 2.13814 -0.00434 0.00000 -0.01805 -0.01802 2.12012 A10 2.43238 0.00127 0.00000 0.00950 0.00942 2.44180 A11 1.66713 -0.00189 0.00000 -0.00245 -0.00250 1.66463 A12 2.00648 0.00087 0.00000 -0.00156 -0.00154 2.00495 A13 0.97729 -0.00602 0.00000 0.00440 0.00461 0.98190 A14 1.66815 -0.00216 0.00000 -0.00453 -0.00445 1.66370 A15 2.43577 0.00243 0.00000 0.00524 0.00505 2.44082 A16 2.13553 -0.00480 0.00000 -0.01693 -0.01695 2.11858 A17 2.06154 0.00571 0.00000 0.01060 0.01044 2.07198 A18 2.00075 0.00065 0.00000 0.00039 0.00043 2.00118 A19 2.15984 0.00362 0.00000 -0.01106 -0.01140 2.14844 A20 2.05726 -0.00180 0.00000 0.00234 0.00214 2.05940 A21 2.04941 -0.00239 0.00000 0.00206 0.00191 2.05132 A22 2.15159 -0.00425 0.00000 -0.01866 -0.01897 2.13262 A23 2.04106 0.00283 0.00000 0.01280 0.01296 2.05402 A24 2.02775 0.00109 0.00000 -0.00304 -0.00317 2.02458 A25 0.91139 -0.00450 0.00000 0.02483 0.02478 0.93617 A26 2.42212 0.00059 0.00000 -0.00289 -0.00321 2.41892 A27 1.67043 -0.00097 0.00000 -0.00329 -0.00287 1.66757 A28 0.93037 0.00067 0.00000 0.01522 0.01512 0.94549 A29 1.66923 -0.00124 0.00000 -0.00116 -0.00086 1.66837 A30 2.42117 -0.00073 0.00000 0.00097 0.00079 2.42196 D1 -3.04657 -0.00709 0.00000 -0.04222 -0.04219 -3.08876 D2 0.29834 -0.00378 0.00000 -0.00408 -0.00404 0.29430 D3 -0.27161 -0.00391 0.00000 -0.07163 -0.07146 -0.34307 D4 3.07330 -0.00060 0.00000 -0.03349 -0.03331 3.03999 D5 -1.00151 0.00502 0.00000 0.06083 0.06079 -0.94072 D6 2.95764 0.00504 0.00000 0.05597 0.05592 3.01356 D7 0.29052 0.00475 0.00000 0.06770 0.06774 0.35826 D8 1.93681 0.00178 0.00000 0.02260 0.02253 1.95934 D9 -0.38722 0.00179 0.00000 0.01774 0.01766 -0.36957 D10 -3.05434 0.00151 0.00000 0.02946 0.02948 -3.02486 D11 -3.14017 -0.00099 0.00000 0.00300 0.00305 -3.13712 D12 -0.94723 -0.00321 0.00000 -0.01649 -0.01652 -0.96375 D13 1.48725 -0.00225 0.00000 -0.01636 -0.01644 1.47081 D14 -1.48640 0.00234 0.00000 0.01515 0.01527 -1.47113 D15 0.70654 0.00011 0.00000 -0.00434 -0.00430 0.70224 D16 3.14103 0.00107 0.00000 -0.00421 -0.00422 3.13680 D17 0.95337 0.00253 0.00000 0.02158 0.02164 0.97501 D18 -3.13687 0.00031 0.00000 0.00209 0.00207 -3.13480 D19 -0.70239 0.00127 0.00000 0.00222 0.00215 -0.70024 D20 0.99814 -0.00834 0.00000 -0.05477 -0.05467 0.94347 D21 -1.94284 -0.00463 0.00000 -0.01550 -0.01543 -1.95827 D22 -0.27986 -0.00423 0.00000 -0.06703 -0.06699 -0.34686 D23 3.06234 -0.00052 0.00000 -0.02776 -0.02775 3.03459 D24 -2.96589 -0.00844 0.00000 -0.05248 -0.05235 -3.01823 D25 0.37632 -0.00474 0.00000 -0.01321 -0.01310 0.36322 D26 0.27574 0.00519 0.00000 0.07434 0.07421 0.34995 D27 3.02919 0.00457 0.00000 0.04775 0.04773 3.07692 D28 -3.06563 0.00156 0.00000 0.03528 0.03517 -3.03046 D29 -0.31218 0.00094 0.00000 0.00869 0.00869 -0.30349 D30 0.93702 -0.00478 0.00000 -0.03415 -0.03457 0.90244 D31 -2.00126 -0.00147 0.00000 0.00399 0.00358 -1.99768 D32 -3.13626 -0.00123 0.00000 0.00297 0.00287 -3.13339 D33 0.91499 0.00363 0.00000 0.03365 0.03355 0.94854 D34 -1.55779 0.00484 0.00000 0.04108 0.04093 -1.51687 D35 1.56072 -0.00461 0.00000 -0.04196 -0.04186 1.51886 D36 -0.67122 0.00025 0.00000 -0.01127 -0.01118 -0.68240 D37 3.13918 0.00146 0.00000 -0.00385 -0.00381 3.13538 D38 -0.90169 -0.00466 0.00000 -0.02885 -0.02884 -0.93053 D39 -3.13364 0.00021 0.00000 0.00183 0.00184 -3.13180 D40 0.67677 0.00141 0.00000 0.00926 0.00922 0.68599 D41 -0.94549 0.00212 0.00000 0.04214 0.04245 -0.90304 D42 1.99632 -0.00151 0.00000 0.00307 0.00341 1.99973 Item Value Threshold Converged? Maximum Force 0.021046 0.000450 NO RMS Force 0.004032 0.000300 NO Maximum Displacement 0.166408 0.001800 NO RMS Displacement 0.036443 0.001200 NO Predicted change in Energy=-8.382403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135843 0.868101 -1.112329 2 6 0 -0.024006 1.215473 -0.454878 3 6 0 -0.169979 1.133921 0.920834 4 6 0 0.771591 -1.326574 -0.883623 5 6 0 0.617054 -1.395380 0.487672 6 6 0 -0.553680 -1.038529 1.135554 7 1 0 1.182774 1.007725 -2.176633 8 1 0 -0.913986 1.345378 -1.045777 9 1 0 1.499858 -1.522418 1.089711 10 1 0 -1.496217 -0.989646 0.626496 11 1 0 -0.599794 -1.183550 2.199272 12 1 0 2.080367 0.810147 -0.608153 13 1 0 -1.065234 1.537978 1.358277 14 1 0 0.680936 1.110919 1.574117 15 1 0 -0.076058 -1.298232 -1.540712 16 1 0 1.666716 -1.727973 -1.323314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377736 0.000000 3 C 2.430963 1.385837 0.000000 4 C 2.236422 2.697924 3.193220 0.000000 5 C 2.820016 2.848844 2.684105 1.381689 0.000000 6 C 3.397455 2.809013 2.216500 2.432363 1.384815 7 H 1.074449 2.112797 3.382332 2.699981 3.632282 8 H 2.105711 1.076151 2.113249 3.163351 3.493895 9 H 3.270484 3.493417 3.142135 2.112528 1.076073 10 H 3.660939 2.863446 2.520928 2.745348 2.156341 11 H 4.264787 3.623722 2.681384 3.377187 2.110726 12 H 1.072230 2.148526 2.739834 2.520784 2.864693 13 H 3.375999 2.115585 1.075221 4.075010 3.491796 14 H 2.735488 2.150511 1.073017 3.462669 2.732395 15 H 2.518970 2.738695 3.461704 1.072883 2.145735 16 H 2.658183 3.503797 4.074321 1.075034 2.119452 6 7 8 9 10 6 C 0.000000 7 H 4.262981 0.000000 8 H 3.251313 2.406085 0.000000 9 H 2.110277 4.143811 4.314071 0.000000 10 H 1.072337 4.361652 2.930499 3.078130 0.000000 11 H 1.074548 5.208433 4.126080 2.398853 1.820659 12 H 3.660099 1.817921 3.073131 2.942889 4.189936 13 H 2.636225 4.222594 2.416495 4.002231 2.666484 14 H 2.517289 3.785580 3.076133 2.799955 3.170230 15 H 2.730928 2.703052 2.817047 3.074556 2.609380 16 H 3.384010 2.906268 4.022752 2.427506 3.788276 11 12 13 14 15 11 H 0.000000 12 H 4.363454 0.000000 13 H 2.886282 3.780396 0.000000 14 H 2.701051 2.609823 1.810546 0.000000 15 H 3.778218 3.156753 4.174529 4.009888 0.000000 16 H 4.223988 2.669197 5.031990 4.174467 1.808093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488215 0.787470 0.247739 2 6 0 -1.310836 -0.452065 -0.326931 3 6 0 -0.570156 -1.463417 0.263921 4 6 0 0.581672 1.469379 -0.254404 5 6 0 1.310438 0.450631 0.328792 6 6 0 1.476655 -0.792341 -0.258665 7 1 0 -2.118145 1.499032 -0.253565 8 1 0 -1.572158 -0.564020 -1.364851 9 1 0 1.575566 0.549575 1.366988 10 1 0 1.332062 -0.951623 -1.309202 11 1 0 2.110884 -1.500513 0.242235 12 1 0 -1.338325 0.955530 1.296055 13 1 0 -0.584471 -2.434786 -0.196879 14 1 0 -0.366696 -1.466587 1.317467 15 1 0 0.371297 1.474441 -1.306447 16 1 0 0.592635 2.441016 0.205487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531725 3.6762495 2.3471244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 227.8170128643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.607835839 A.U. after 12 cycles Convg = 0.4934D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010114209 -0.014681537 0.002942302 2 6 0.006762153 0.010457554 0.006514349 3 6 -0.009694034 -0.009387363 -0.000358031 4 6 0.006721446 0.004513167 0.002335098 5 6 -0.007063800 -0.011108370 -0.009609535 6 6 0.013698142 0.019584348 -0.002628719 7 1 0.001601392 -0.005466156 -0.000673829 8 1 0.000947524 0.004644428 0.000203556 9 1 -0.000951057 -0.004655797 -0.000242499 10 1 0.001451579 -0.004706047 -0.001370987 11 1 -0.002729942 0.005462918 0.000710174 12 1 -0.001252601 0.004398223 0.001358627 13 1 -0.000589859 -0.003871060 0.002217052 14 1 0.001196537 0.003541852 -0.002908382 15 1 -0.001292489 -0.003317684 0.002835079 16 1 0.001309219 0.004591524 -0.001324254 ------------------------------------------------------------------- Cartesian Forces: Max 0.019584348 RMS 0.006247785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015976891 RMS 0.002948312 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 8 9 10 Eigenvalues --- -0.15908 0.00590 0.00735 0.01032 0.01262 Eigenvalues --- 0.01481 0.01640 0.01737 0.01840 0.02046 Eigenvalues --- 0.02104 0.02204 0.02380 0.02523 0.02622 Eigenvalues --- 0.03027 0.04687 0.06263 0.06973 0.07252 Eigenvalues --- 0.07474 0.07525 0.07549 0.07901 0.11307 Eigenvalues --- 0.14187 0.14319 0.23565 0.37882 0.37958 Eigenvalues --- 0.38170 0.38219 0.38667 0.38676 0.38761 Eigenvalues --- 0.38770 0.38796 0.38901 0.43829 0.45782 Eigenvalues --- 0.51986 0.604551000.000001000.000001000.00000 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: A25 A13 A28 A7 D5 1 0.28429 0.26839 -0.25617 -0.25378 0.17315 D31 D6 D30 D20 D8 1 0.16863 0.16763 0.16677 0.16582 0.16403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03554 0.13639 -0.00552 -0.15908 2 R2 0.00161 0.00138 -0.00173 0.00590 3 R3 0.00126 -0.00482 0.00090 0.00735 4 R4 -0.03615 -0.15491 -0.01250 0.01032 5 R5 -0.00002 -0.00030 -0.00852 0.01262 6 R6 0.64505 0.05599 -0.00279 0.01481 7 R7 -0.00182 -0.00079 -0.00888 0.01640 8 R8 -0.00158 0.00374 -0.00167 0.01737 9 R9 -0.03648 0.14681 -0.00036 0.01840 10 R10 -0.00159 -0.00470 -0.00243 0.02046 11 R11 -0.00182 0.00094 -0.00345 0.02104 12 R12 0.03568 -0.14204 -0.00025 0.02204 13 R13 -0.00002 -0.00029 0.00123 0.02380 14 R14 0.00126 0.00394 0.00206 0.02523 15 R15 0.00161 -0.00079 -0.00522 0.02622 16 R16 -0.66388 -0.00157 -0.01012 0.03027 17 A1 -0.00096 -0.12218 -0.00274 0.04687 18 A2 -0.00684 0.02420 -0.00274 0.06263 19 A3 -0.01308 0.02836 0.00017 0.06973 20 A4 0.00158 -0.01863 0.00385 0.07252 21 A5 0.00156 -0.01943 -0.00742 0.07474 22 A6 -0.00388 0.03664 0.00486 0.07525 23 A7 -0.07780 -0.25378 0.00403 0.07549 24 A8 0.00666 0.12556 0.00013 0.07901 25 A9 0.00710 -0.01933 -0.00004 0.11307 26 A10 0.02150 0.07013 0.00045 0.14187 27 A11 -0.00803 -0.00374 -0.00013 0.14319 28 A12 0.01367 -0.02150 0.00843 0.23565 29 A13 -0.07830 0.26839 0.00011 0.37882 30 A14 -0.00755 -0.00102 -0.00033 0.37958 31 A15 0.02185 -0.07851 0.00013 0.38170 32 A16 0.00663 0.02018 0.00165 0.38219 33 A17 0.00651 -0.12746 -0.00001 0.38667 34 A18 0.01339 0.02509 -0.00009 0.38676 35 A19 0.00165 0.00011 -0.00005 0.38761 36 A20 -0.00380 -0.02704 -0.00005 0.38770 37 A21 0.00143 0.02752 -0.00103 0.38796 38 A22 -0.00708 -0.02407 -0.00233 0.38901 39 A23 -0.00179 0.12188 -0.00053 0.43829 40 A24 -0.01315 -0.02882 0.00435 0.45782 41 A25 0.07241 0.28429 0.00540 0.51986 42 A26 -0.01749 -0.08169 0.00235 0.60455 43 A27 0.00452 -0.01171 0.000001000.00000 44 A28 0.07218 -0.25617 0.000001000.00000 45 A29 0.00502 0.00573 0.000001000.00000 46 A30 -0.01704 0.07262 0.000001000.00000 47 D1 0.04918 0.14792 0.000001000.00000 48 D2 0.05331 0.14978 0.000001000.00000 49 D3 -0.01452 -0.04981 0.000001000.00000 50 D4 -0.01039 -0.04795 0.000001000.00000 51 D5 0.07520 0.17315 0.000001000.00000 52 D6 0.06091 0.16763 0.000001000.00000 53 D7 -0.00604 -0.02334 0.000001000.00000 54 D8 0.07178 0.16403 0.000001000.00000 55 D9 0.05749 0.15852 0.000001000.00000 56 D10 -0.00946 -0.03245 0.000001000.00000 57 D11 -0.00039 0.11502 0.000001000.00000 58 D12 0.04067 0.04806 0.000001000.00000 59 D13 0.08871 -0.01943 0.000001000.00000 60 D14 -0.08908 -0.00349 0.000001000.00000 61 D15 -0.04802 -0.07044 0.000001000.00000 62 D16 0.00002 -0.13793 0.000001000.00000 63 D17 -0.04092 0.05178 0.000001000.00000 64 D18 0.00014 -0.01517 0.000001000.00000 65 D19 0.04817 -0.08266 0.000001000.00000 66 D20 -0.07515 0.16582 0.000001000.00000 67 D21 -0.07180 0.15934 0.000001000.00000 68 D22 0.00641 -0.03715 0.000001000.00000 69 D23 0.00976 -0.04363 0.000001000.00000 70 D24 -0.06123 0.15602 0.000001000.00000 71 D25 -0.05787 0.14953 0.000001000.00000 72 D26 0.01431 -0.03485 0.000001000.00000 73 D27 -0.04912 0.14934 0.000001000.00000 74 D28 0.01030 -0.03539 0.000001000.00000 75 D29 -0.05312 0.14880 0.000001000.00000 76 D30 0.06505 0.16677 0.000001000.00000 77 D31 0.06917 0.16863 0.000001000.00000 78 D32 0.00056 0.13649 0.000001000.00000 79 D33 0.04317 0.06852 0.000001000.00000 80 D34 0.08908 0.00584 0.000001000.00000 81 D35 -0.08861 -0.02654 0.000001000.00000 82 D36 -0.04599 -0.09451 0.000001000.00000 83 D37 -0.00009 -0.15720 0.000001000.00000 84 D38 -0.04254 0.05900 0.000001000.00000 85 D39 0.00008 -0.00897 0.000001000.00000 86 D40 0.04599 -0.07166 0.000001000.00000 87 D41 -0.06518 0.16372 0.000001000.00000 88 D42 -0.06919 0.16318 0.000001000.00000 RFO step: Lambda0=1.910217449D-04 Lambda=-1.64896629D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.03143116 RMS(Int)= 0.00064458 Iteration 2 RMS(Cart)= 0.00083764 RMS(Int)= 0.00016684 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00016684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60354 0.00448 0.00000 0.00790 0.00795 2.61149 R2 2.03041 0.00003 0.00000 0.00027 0.00027 2.03069 R3 2.02622 -0.00070 0.00000 0.00046 0.00046 2.02668 R4 2.61885 0.00143 0.00000 -0.00162 -0.00159 2.61726 R5 2.03363 -0.00033 0.00000 -0.00040 -0.00040 2.03323 R6 6.03431 -0.00181 0.00000 -0.02505 -0.02496 6.00935 R7 2.03187 -0.00006 0.00000 -0.00006 -0.00006 2.03181 R8 2.02771 -0.00090 0.00000 0.00004 0.00004 2.02774 R9 2.61101 -0.00183 0.00000 0.00395 0.00397 2.61499 R10 2.02745 -0.00080 0.00000 0.00028 0.00028 2.02774 R11 2.03152 -0.00008 0.00000 0.00008 0.00008 2.03160 R12 2.61692 0.00355 0.00000 0.00040 0.00044 2.61736 R13 2.03348 -0.00037 0.00000 -0.00033 -0.00033 2.03315 R14 2.02642 -0.00084 0.00000 0.00023 0.00023 2.02665 R15 2.03060 0.00008 0.00000 0.00018 0.00018 2.03078 R16 6.42026 -0.01598 0.00000 -0.16777 -0.16792 6.25234 A1 2.06769 0.00344 0.00000 0.00608 0.00585 2.07354 A2 2.13037 -0.00321 0.00000 -0.01679 -0.01738 2.11299 A3 2.02008 0.00010 0.00000 -0.00558 -0.00583 2.01425 A4 2.15023 0.00191 0.00000 -0.01549 -0.01570 2.13452 A5 2.05401 -0.00101 0.00000 0.00297 0.00272 2.05673 A6 2.05451 -0.00144 0.00000 0.00409 0.00377 2.05828 A7 0.99241 -0.00071 0.00000 0.00309 0.00320 0.99561 A8 2.05947 0.00231 0.00000 0.01140 0.01126 2.07073 A9 2.12012 -0.00306 0.00000 -0.01572 -0.01573 2.10439 A10 2.44180 0.00079 0.00000 0.00636 0.00619 2.44798 A11 1.66463 -0.00132 0.00000 -0.00257 -0.00246 1.66216 A12 2.00495 0.00062 0.00000 -0.00230 -0.00228 2.00266 A13 0.98190 -0.00366 0.00000 0.00817 0.00834 0.99023 A14 1.66370 -0.00133 0.00000 -0.00069 -0.00059 1.66311 A15 2.44082 0.00169 0.00000 0.00994 0.00980 2.45062 A16 2.11858 -0.00323 0.00000 -0.01551 -0.01564 2.10294 A17 2.07198 0.00364 0.00000 0.00586 0.00562 2.07760 A18 2.00118 0.00037 0.00000 -0.00253 -0.00262 1.99856 A19 2.14844 0.00176 0.00000 -0.01413 -0.01431 2.13413 A20 2.05940 -0.00100 0.00000 0.00208 0.00178 2.06117 A21 2.05132 -0.00133 0.00000 0.00380 0.00353 2.05485 A22 2.13262 -0.00312 0.00000 -0.01820 -0.01855 2.11407 A23 2.05402 0.00212 0.00000 0.01192 0.01188 2.06590 A24 2.02458 0.00056 0.00000 -0.00588 -0.00600 2.01858 A25 0.93617 -0.00243 0.00000 0.02620 0.02623 0.96240 A26 2.41892 0.00068 0.00000 0.00776 0.00754 2.42646 A27 1.66757 -0.00060 0.00000 -0.00029 0.00012 1.66768 A28 0.94549 0.00079 0.00000 0.01980 0.01976 0.96525 A29 1.66837 -0.00087 0.00000 -0.00119 -0.00084 1.66754 A30 2.42196 -0.00029 0.00000 0.00456 0.00430 2.42626 D1 -3.08876 -0.00509 0.00000 -0.03633 -0.03624 -3.12500 D2 0.29430 -0.00227 0.00000 0.00396 0.00399 0.29830 D3 -0.34307 -0.00407 0.00000 -0.08485 -0.08469 -0.42776 D4 3.03999 -0.00125 0.00000 -0.04457 -0.04445 2.99553 D5 -0.94072 0.00408 0.00000 0.05986 0.05974 -0.88098 D6 3.01356 0.00413 0.00000 0.05638 0.05626 3.06981 D7 0.35826 0.00419 0.00000 0.07200 0.07195 0.43021 D8 1.95934 0.00132 0.00000 0.01942 0.01934 1.97868 D9 -0.36957 0.00136 0.00000 0.01594 0.01585 -0.35372 D10 -3.02486 0.00142 0.00000 0.03157 0.03154 -2.99332 D11 -3.13712 -0.00081 0.00000 -0.00408 -0.00406 -3.14118 D12 -0.96375 -0.00258 0.00000 -0.02581 -0.02586 -0.98961 D13 1.47081 -0.00176 0.00000 -0.01744 -0.01754 1.45327 D14 -1.47113 0.00177 0.00000 0.01472 0.01483 -1.45630 D15 0.70224 -0.00001 0.00000 -0.00701 -0.00698 0.69526 D16 3.13680 0.00082 0.00000 0.00135 0.00135 3.13815 D17 0.97501 0.00179 0.00000 0.01457 0.01465 0.98967 D18 -3.13480 0.00002 0.00000 -0.00716 -0.00715 3.14123 D19 -0.70024 0.00084 0.00000 0.00121 0.00117 -0.69907 D20 0.94347 -0.00629 0.00000 -0.06010 -0.06006 0.88340 D21 -1.95827 -0.00327 0.00000 -0.02022 -0.02023 -1.97850 D22 -0.34686 -0.00412 0.00000 -0.07936 -0.07928 -0.42614 D23 3.03459 -0.00110 0.00000 -0.03948 -0.03945 2.99514 D24 -3.01823 -0.00616 0.00000 -0.04941 -0.04932 -3.06755 D25 0.36322 -0.00315 0.00000 -0.00953 -0.00949 0.35373 D26 0.34995 0.00452 0.00000 0.07666 0.07653 0.42648 D27 3.07692 0.00350 0.00000 0.04225 0.04216 3.11907 D28 -3.03046 0.00156 0.00000 0.03675 0.03662 -2.99383 D29 -0.30349 0.00054 0.00000 0.00234 0.00225 -0.30124 D30 0.90244 -0.00402 0.00000 -0.04488 -0.04526 0.85718 D31 -1.99768 -0.00120 0.00000 -0.00460 -0.00503 -2.00271 D32 -3.13339 -0.00098 0.00000 -0.00468 -0.00464 -3.13803 D33 0.94854 0.00267 0.00000 0.02601 0.02600 0.97453 D34 -1.51687 0.00361 0.00000 0.03399 0.03399 -1.48288 D35 1.51886 -0.00356 0.00000 -0.03814 -0.03813 1.48073 D36 -0.68240 0.00009 0.00000 -0.00745 -0.00749 -0.68990 D37 3.13538 0.00103 0.00000 0.00053 0.00050 3.13588 D38 -0.93053 -0.00367 0.00000 -0.03741 -0.03733 -0.96787 D39 -3.13180 -0.00002 0.00000 -0.00672 -0.00669 -3.13849 D40 0.68599 0.00092 0.00000 0.00126 0.00130 0.68729 D41 -0.90304 0.00213 0.00000 0.04305 0.04340 -0.85965 D42 1.99973 -0.00083 0.00000 0.00314 0.00349 2.00322 Item Value Threshold Converged? Maximum Force 0.015977 0.000450 NO RMS Force 0.002948 0.000300 NO Maximum Displacement 0.127132 0.001800 NO RMS Displacement 0.031411 0.001200 NO Predicted change in Energy=-6.226559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118698 0.821459 -1.094489 2 6 0 -0.035295 1.220089 -0.447064 3 6 0 -0.186655 1.117744 0.925824 4 6 0 0.782112 -1.304150 -0.893074 5 6 0 0.628260 -1.399433 0.478832 6 6 0 -0.530446 -0.998093 1.122795 7 1 0 1.181722 0.940449 -2.160614 8 1 0 -0.919473 1.368603 -1.041890 9 1 0 1.509434 -1.545636 1.078589 10 1 0 -1.469382 -0.965738 0.605570 11 1 0 -0.590435 -1.119736 2.188847 12 1 0 2.058523 0.786439 -0.579024 13 1 0 -1.082089 1.506976 1.376073 14 1 0 0.671340 1.105624 1.570110 15 1 0 -0.075673 -1.293057 -1.537653 16 1 0 1.675543 -1.694200 -1.346317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381942 0.000000 3 C 2.423510 1.384993 0.000000 4 C 2.161498 2.690513 3.180012 0.000000 5 C 2.765544 2.856481 2.683295 1.383791 0.000000 6 C 3.308594 2.762239 2.152617 2.424914 1.385050 7 H 1.074594 2.120279 3.380827 2.608557 3.570441 8 H 2.110988 1.075939 2.114676 3.171931 3.517115 9 H 3.236987 3.516111 3.161274 2.115365 1.075896 10 H 3.575254 2.818242 2.467560 2.725745 2.145754 11 H 4.179673 3.568050 2.600881 3.378777 2.118396 12 H 1.072475 2.142321 2.723078 2.469497 2.818288 13 H 3.378916 2.121770 1.075187 4.065305 3.489635 14 H 2.716793 2.140426 1.073035 3.447688 2.732774 15 H 2.468622 2.739876 3.448623 1.073033 2.138468 16 H 2.588829 3.496956 4.066625 1.075075 2.124819 6 7 8 9 10 6 C 0.000000 7 H 4.179742 0.000000 8 H 3.230860 2.418652 0.000000 9 H 2.112551 4.096395 4.346126 0.000000 10 H 1.072459 4.279449 2.909583 3.071380 0.000000 11 H 1.074645 5.128617 4.091180 2.413196 1.817423 12 H 3.575403 1.814918 3.069466 2.913375 4.113333 13 H 2.577563 4.237210 2.427372 4.015337 2.618776 14 H 2.463738 3.769094 3.069590 2.823681 3.131065 15 H 2.715107 2.637740 2.835880 3.069378 2.577396 16 H 3.383410 2.801485 4.025860 2.435125 3.772410 11 12 13 14 15 11 H 0.000000 12 H 4.279204 0.000000 13 H 2.793195 3.768955 0.000000 14 H 2.631945 2.577776 1.809211 0.000000 15 H 3.765876 3.130186 4.164476 3.996234 0.000000 16 H 4.238166 2.624688 5.026278 4.165691 1.806732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385380 0.869564 0.254912 2 6 0 -1.338735 -0.390049 -0.311624 3 6 0 -0.631077 -1.433560 0.261535 4 6 0 0.636312 1.436216 -0.258644 5 6 0 1.337492 0.389120 0.313031 6 6 0 1.380689 -0.871621 -0.258834 7 1 0 -1.964566 1.634104 -0.229625 8 1 0 -1.640030 -0.490134 -1.339656 9 1 0 1.639191 0.483013 1.341483 10 1 0 1.222771 -1.008982 -1.310672 11 1 0 1.961898 -1.633366 0.227789 12 1 0 -1.225943 1.009810 1.306156 13 1 0 -0.689069 -2.406401 -0.192605 14 1 0 -0.427269 -1.441102 1.315011 15 1 0 0.433273 1.444518 -1.312260 16 1 0 0.693933 2.410523 0.192124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5542165 3.8088894 2.3937337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.2475766535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.613857135 A.U. after 13 cycles Convg = 0.2123D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007876027 -0.012050079 0.002686081 2 6 0.005019316 0.007350904 0.004070963 3 6 -0.005762259 -0.006916066 -0.000114475 4 6 0.004377133 0.004878854 0.001228356 5 6 -0.005403518 -0.007823630 -0.005633416 6 6 0.009885874 0.013980747 -0.002876449 7 1 0.001236513 -0.003399174 -0.000363677 8 1 0.000708358 0.003468609 0.000082257 9 1 -0.000636791 -0.003482978 -0.000197786 10 1 0.000574027 -0.004110386 -0.000434972 11 1 -0.001965280 0.003459391 0.000350865 12 1 -0.000573822 0.003788448 0.000550969 13 1 -0.000439826 -0.002725486 0.001400177 14 1 0.000738720 0.003453600 -0.001706816 15 1 -0.000841169 -0.003014966 0.001743038 16 1 0.000958753 0.003142212 -0.000785115 ------------------------------------------------------------------- Cartesian Forces: Max 0.013980747 RMS 0.004553566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010959413 RMS 0.001980473 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 9 10 11 Eigenvalues --- -0.15825 0.00599 0.00736 0.01119 0.01313 Eigenvalues --- 0.01490 0.01623 0.01776 0.01839 0.02056 Eigenvalues --- 0.02151 0.02203 0.02383 0.02538 0.02777 Eigenvalues --- 0.03239 0.04691 0.06254 0.06969 0.07249 Eigenvalues --- 0.07459 0.07539 0.07582 0.07891 0.11247 Eigenvalues --- 0.14036 0.14198 0.23250 0.37882 0.37957 Eigenvalues --- 0.38169 0.38217 0.38668 0.38676 0.38761 Eigenvalues --- 0.38770 0.38796 0.38891 0.43830 0.45670 Eigenvalues --- 0.52019 0.604531000.000001000.000001000.00000 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: A25 A13 A28 A7 D5 1 0.28943 0.27210 -0.25429 -0.25333 0.17864 D6 D41 D8 D31 D42 1 0.17348 0.16459 0.16442 0.16441 0.16060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03452 0.13731 -0.00138 -0.15825 2 R2 0.00165 0.00139 0.00036 0.00599 3 R3 0.00133 -0.00480 -0.00012 0.00736 4 R4 -0.03498 -0.15474 -0.00529 0.01119 5 R5 -0.00001 -0.00036 -0.00721 0.01313 6 R6 0.64940 0.05397 0.00238 0.01490 7 R7 -0.00178 -0.00077 -0.00589 0.01623 8 R8 -0.00153 0.00371 -0.00323 0.01776 9 R9 -0.03520 0.14740 -0.00051 0.01839 10 R10 -0.00153 -0.00469 0.00113 0.02056 11 R11 -0.00178 0.00094 -0.00324 0.02151 12 R12 0.03461 -0.14147 -0.00049 0.02203 13 R13 -0.00001 -0.00034 0.00086 0.02383 14 R14 0.00133 0.00390 -0.00030 0.02538 15 R15 0.00165 -0.00080 -0.00171 0.02777 16 R16 -0.66242 -0.01625 -0.00970 0.03239 17 A1 -0.00083 -0.12314 -0.00231 0.04691 18 A2 -0.00902 0.01664 -0.00192 0.06254 19 A3 -0.01410 0.02566 -0.00018 0.06969 20 A4 0.00062 -0.01691 0.00261 0.07249 21 A5 0.00391 -0.02101 -0.00551 0.07459 22 A6 -0.00515 0.03518 -0.00071 0.07539 23 A7 -0.07601 -0.25333 0.00294 0.07582 24 A8 0.00504 0.12598 -0.00012 0.07891 25 A9 0.00869 -0.01798 0.00000 0.11247 26 A10 0.02031 0.07252 -0.00024 0.14036 27 A11 -0.00807 -0.00773 -0.00005 0.14198 28 A12 0.01431 -0.02034 0.00466 0.23250 29 A13 -0.07621 0.27210 -0.00001 0.37882 30 A14 -0.00795 0.00135 -0.00018 0.37957 31 A15 0.02049 -0.07801 0.00007 0.38169 32 A16 0.00860 0.01581 0.00091 0.38217 33 A17 0.00521 -0.12961 -0.00008 0.38668 34 A18 0.01412 0.02371 0.00004 0.38676 35 A19 0.00069 -0.00271 -0.00005 0.38761 36 A20 -0.00508 -0.02573 -0.00004 0.38770 37 A21 0.00377 0.02841 -0.00055 0.38796 38 A22 -0.00897 -0.02045 -0.00128 0.38891 39 A23 -0.00117 0.12130 0.00009 0.43830 40 A24 -0.01411 -0.02642 0.00239 0.45670 41 A25 0.07291 0.28943 0.00379 0.52019 42 A26 -0.01774 -0.08294 0.00149 0.60453 43 A27 0.00590 -0.00777 0.000001000.00000 44 A28 0.07279 -0.25429 0.000001000.00000 45 A29 0.00608 0.00073 0.000001000.00000 46 A30 -0.01747 0.07493 0.000001000.00000 47 D1 0.05090 0.14492 0.000001000.00000 48 D2 0.05429 0.15052 0.000001000.00000 49 D3 -0.01366 -0.05568 0.000001000.00000 50 D4 -0.01028 -0.05008 0.000001000.00000 51 D5 0.07112 0.17864 0.000001000.00000 52 D6 0.05903 0.17348 0.000001000.00000 53 D7 -0.00713 -0.01598 0.000001000.00000 54 D8 0.06912 0.16442 0.000001000.00000 55 D9 0.05702 0.15926 0.000001000.00000 56 D10 -0.00913 -0.03020 0.000001000.00000 57 D11 -0.00024 0.11583 0.000001000.00000 58 D12 0.04053 0.04742 0.000001000.00000 59 D13 0.08863 -0.02056 0.000001000.00000 60 D14 -0.08877 -0.00193 0.000001000.00000 61 D15 -0.04800 -0.07033 0.000001000.00000 62 D16 0.00010 -0.13832 0.000001000.00000 63 D17 -0.04079 0.05228 0.000001000.00000 64 D18 -0.00002 -0.01613 0.000001000.00000 65 D19 0.04807 -0.08411 0.000001000.00000 66 D20 -0.07112 0.16004 0.000001000.00000 67 D21 -0.06913 0.15581 0.000001000.00000 68 D22 0.00726 -0.04222 0.000001000.00000 69 D23 0.00925 -0.04645 0.000001000.00000 70 D24 -0.05921 0.15352 0.000001000.00000 71 D25 -0.05722 0.14929 0.000001000.00000 72 D26 0.01349 -0.02749 0.000001000.00000 73 D27 -0.05074 0.15330 0.000001000.00000 74 D28 0.01017 -0.03148 0.000001000.00000 75 D29 -0.05407 0.14931 0.000001000.00000 76 D30 0.06390 0.15881 0.000001000.00000 77 D31 0.06729 0.16441 0.000001000.00000 78 D32 0.00025 0.13227 0.000001000.00000 79 D33 0.04221 0.06824 0.000001000.00000 80 D34 0.08858 0.00731 0.000001000.00000 81 D35 -0.08843 -0.03114 0.000001000.00000 82 D36 -0.04647 -0.09517 0.000001000.00000 83 D37 -0.00010 -0.15611 0.000001000.00000 84 D38 -0.04191 0.05578 0.000001000.00000 85 D39 0.00005 -0.00824 0.000001000.00000 86 D40 0.04642 -0.06918 0.000001000.00000 87 D41 -0.06406 0.16459 0.000001000.00000 88 D42 -0.06738 0.16060 0.000001000.00000 RFO step: Lambda0=1.200324634D-05 Lambda=-9.27732576D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.02803528 RMS(Int)= 0.00066367 Iteration 2 RMS(Cart)= 0.00082439 RMS(Int)= 0.00018474 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00018474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61149 0.00287 0.00000 0.00411 0.00409 2.61558 R2 2.03069 0.00006 0.00000 0.00061 0.00061 2.03130 R3 2.02668 -0.00036 0.00000 0.00119 0.00119 2.02788 R4 2.61726 0.00127 0.00000 0.00218 0.00218 2.61944 R5 2.03323 -0.00015 0.00000 -0.00026 -0.00026 2.03297 R6 6.00935 -0.00139 0.00000 -0.03475 -0.03467 5.97469 R7 2.03181 -0.00003 0.00000 0.00022 0.00022 2.03203 R8 2.02774 -0.00047 0.00000 0.00081 0.00081 2.02856 R9 2.61499 -0.00068 0.00000 0.00138 0.00138 2.61637 R10 2.02774 -0.00041 0.00000 0.00084 0.00084 2.02858 R11 2.03160 -0.00001 0.00000 0.00035 0.00035 2.03194 R12 2.61736 0.00223 0.00000 0.00296 0.00295 2.62031 R13 2.03315 -0.00016 0.00000 -0.00025 -0.00025 2.03290 R14 2.02665 -0.00042 0.00000 0.00113 0.00113 2.02779 R15 2.03078 0.00007 0.00000 0.00058 0.00058 2.03136 R16 6.25234 -0.01096 0.00000 -0.15268 -0.15274 6.09959 A1 2.07354 0.00206 0.00000 0.00661 0.00644 2.07998 A2 2.11299 -0.00208 0.00000 -0.01664 -0.01725 2.09574 A3 2.01425 -0.00008 0.00000 -0.00975 -0.01012 2.00413 A4 2.13452 0.00059 0.00000 -0.01516 -0.01536 2.11916 A5 2.05673 -0.00046 0.00000 0.00277 0.00253 2.05926 A6 2.05828 -0.00056 0.00000 0.00298 0.00270 2.06098 A7 0.99561 -0.00100 0.00000 0.00314 0.00330 0.99891 A8 2.07073 0.00181 0.00000 0.00820 0.00808 2.07881 A9 2.10439 -0.00202 0.00000 -0.01522 -0.01543 2.08897 A10 2.44798 0.00051 0.00000 -0.00041 -0.00052 2.44747 A11 1.66216 -0.00029 0.00000 0.01693 0.01710 1.67926 A12 2.00266 0.00006 0.00000 -0.00826 -0.00844 1.99422 A13 0.99023 -0.00180 0.00000 0.00284 0.00305 0.99328 A14 1.66311 -0.00053 0.00000 0.01269 0.01278 1.67590 A15 2.45062 0.00065 0.00000 -0.00077 -0.00087 2.44976 A16 2.10294 -0.00205 0.00000 -0.01386 -0.01402 2.08892 A17 2.07760 0.00206 0.00000 0.00608 0.00597 2.08357 A18 1.99856 0.00027 0.00000 -0.00469 -0.00480 1.99376 A19 2.13413 0.00045 0.00000 -0.01630 -0.01662 2.11751 A20 2.06117 -0.00050 0.00000 0.00211 0.00188 2.06305 A21 2.05485 -0.00043 0.00000 0.00438 0.00414 2.05899 A22 2.11407 -0.00209 0.00000 -0.01817 -0.01892 2.09515 A23 2.06590 0.00175 0.00000 0.00917 0.00897 2.07487 A24 2.01858 -0.00011 0.00000 -0.01252 -0.01289 2.00569 A25 0.96240 -0.00100 0.00000 0.01499 0.01506 0.97746 A26 2.42646 0.00027 0.00000 0.00391 0.00378 2.43024 A27 1.66768 -0.00006 0.00000 0.01467 0.01501 1.68270 A28 0.96525 0.00006 0.00000 0.01953 0.01959 0.98484 A29 1.66754 -0.00008 0.00000 0.01369 0.01421 1.68175 A30 2.42626 0.00007 0.00000 0.00507 0.00478 2.43103 D1 -3.12500 -0.00296 0.00000 -0.03274 -0.03278 3.12541 D2 0.29830 -0.00111 0.00000 0.00515 0.00512 0.30341 D3 -0.42776 -0.00322 0.00000 -0.08548 -0.08531 -0.51307 D4 2.99553 -0.00137 0.00000 -0.04758 -0.04741 2.94812 D5 -0.88098 0.00284 0.00000 0.04565 0.04568 -0.83530 D6 3.06981 0.00304 0.00000 0.04879 0.04878 3.11860 D7 0.43021 0.00331 0.00000 0.08485 0.08474 0.51495 D8 1.97868 0.00100 0.00000 0.00769 0.00772 1.98640 D9 -0.35372 0.00119 0.00000 0.01083 0.01082 -0.34290 D10 -2.99332 0.00147 0.00000 0.04689 0.04678 -2.94654 D11 -3.14118 -0.00030 0.00000 -0.00108 -0.00102 3.14099 D12 -0.98961 -0.00188 0.00000 -0.02832 -0.02830 -1.01791 D13 1.45327 -0.00131 0.00000 -0.01476 -0.01476 1.43851 D14 -1.45630 0.00129 0.00000 0.01621 0.01625 -1.44006 D15 0.69526 -0.00029 0.00000 -0.01103 -0.01104 0.68423 D16 3.13815 0.00028 0.00000 0.00252 0.00250 3.14065 D17 0.98967 0.00166 0.00000 0.03080 0.03085 1.02052 D18 3.14123 0.00009 0.00000 0.00356 0.00357 -3.13838 D19 -0.69907 0.00066 0.00000 0.01712 0.01711 -0.68196 D20 0.88340 -0.00368 0.00000 -0.05200 -0.05197 0.83143 D21 -1.97850 -0.00166 0.00000 -0.01220 -0.01224 -1.99074 D22 -0.42614 -0.00323 0.00000 -0.08397 -0.08389 -0.51002 D23 2.99514 -0.00120 0.00000 -0.04417 -0.04415 2.95099 D24 -3.06755 -0.00393 0.00000 -0.05483 -0.05477 -3.12232 D25 0.35373 -0.00191 0.00000 -0.01503 -0.01504 0.33870 D26 0.42648 0.00359 0.00000 0.08956 0.08933 0.51582 D27 3.11907 0.00246 0.00000 0.03272 0.03267 -3.13144 D28 -2.99383 0.00156 0.00000 0.04957 0.04935 -2.94448 D29 -0.30124 0.00043 0.00000 -0.00727 -0.00731 -0.30855 D30 0.85718 -0.00226 0.00000 -0.03632 -0.03661 0.82058 D31 -2.00271 -0.00041 0.00000 0.00157 0.00129 -2.00142 D32 -3.13803 -0.00036 0.00000 -0.00349 -0.00350 -3.14153 D33 0.97453 0.00224 0.00000 0.03706 0.03694 1.01147 D34 -1.48288 0.00252 0.00000 0.02992 0.02985 -1.45302 D35 1.48073 -0.00248 0.00000 -0.02835 -0.02827 1.45246 D36 -0.68990 0.00013 0.00000 0.01220 0.01218 -0.67772 D37 3.13588 0.00040 0.00000 0.00506 0.00509 3.14097 D38 -0.96787 -0.00260 0.00000 -0.04140 -0.04131 -1.00917 D39 -3.13849 0.00000 0.00000 -0.00085 -0.00086 -3.13936 D40 0.68729 0.00028 0.00000 -0.00798 -0.00796 0.67933 D41 -0.85965 0.00178 0.00000 0.03683 0.03710 -0.82254 D42 2.00322 -0.00025 0.00000 -0.00317 -0.00288 2.00034 Item Value Threshold Converged? Maximum Force 0.010959 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.120190 0.001800 NO RMS Displacement 0.027965 0.001200 NO Predicted change in Energy=-4.000163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105977 0.781965 -1.078615 2 6 0 -0.040214 1.219626 -0.437948 3 6 0 -0.193388 1.095241 0.934085 4 6 0 0.787318 -1.285266 -0.901002 5 6 0 0.632670 -1.401875 0.469905 6 6 0 -0.515118 -0.954642 1.106499 7 1 0 1.180389 0.882541 -2.146225 8 1 0 -0.921716 1.379506 -1.033549 9 1 0 1.511660 -1.562911 1.068834 10 1 0 -1.453257 -0.955190 0.585584 11 1 0 -0.589802 -1.056134 2.174037 12 1 0 2.045195 0.781058 -0.559555 13 1 0 -1.090260 1.467272 1.396136 14 1 0 0.671450 1.115922 1.569660 15 1 0 -0.077470 -1.300972 -1.536811 16 1 0 1.682751 -1.658802 -1.364522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384108 0.000000 3 C 2.416082 1.386148 0.000000 4 C 2.099174 2.678378 3.161667 0.000000 5 C 2.718655 2.854687 2.670847 1.384522 0.000000 6 C 3.227766 2.708928 2.082128 2.415722 1.386610 7 H 1.074916 2.126431 3.379470 2.530706 3.516062 8 H 2.114385 1.075801 2.117274 3.168496 3.523147 9 H 3.205395 3.524375 3.160874 2.117077 1.075766 10 H 3.512398 2.788213 2.431664 2.709070 2.136352 11 H 4.102928 3.507648 2.514566 3.377103 2.125569 12 H 1.073106 2.134494 2.709414 2.443058 2.796464 13 H 3.378978 2.127860 1.075303 4.047049 3.472520 14 H 2.704385 2.132536 1.073466 3.447215 2.747774 15 H 2.439081 2.749964 3.443922 1.073479 2.131054 16 H 2.524233 3.480301 4.048240 1.075258 2.129273 6 7 8 9 10 6 C 0.000000 7 H 4.102463 0.000000 8 H 3.192706 2.429788 0.000000 9 H 2.116422 4.052972 4.358801 0.000000 10 H 1.073060 4.216175 2.890490 3.064896 0.000000 11 H 1.074949 5.055364 4.041177 2.427847 1.810781 12 H 3.513345 1.809893 3.063555 2.903532 4.070021 13 H 2.506061 4.248068 2.437104 4.007384 2.580132 14 H 2.430986 3.757830 3.063388 2.851828 3.126066 15 H 2.701586 2.592552 2.854993 3.063223 2.552825 16 H 3.381185 2.705892 4.015483 2.441247 3.759325 11 12 13 14 15 11 H 0.000000 12 H 4.217939 0.000000 13 H 2.687595 3.758550 0.000000 14 H 2.583381 2.555947 1.804766 0.000000 15 H 3.754041 3.129790 4.158256 4.006547 0.000000 16 H 4.248424 2.594658 5.008309 4.163080 1.804468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271926 0.964692 0.257195 2 6 0 -1.362336 -0.298350 -0.301647 3 6 0 -0.710104 -1.385159 0.259465 4 6 0 0.718577 1.387365 -0.258340 5 6 0 1.363299 0.297873 0.302231 6 6 0 1.262596 -0.966303 -0.258487 7 1 0 -1.780368 1.784842 -0.216393 8 1 0 -1.688664 -0.375961 -1.323818 9 1 0 1.692119 0.371994 1.323826 10 1 0 1.116047 -1.074865 -1.315934 11 1 0 1.771869 -1.786221 0.214686 12 1 0 -1.124814 1.075768 1.314350 13 1 0 -0.823212 -2.353926 -0.193276 14 1 0 -0.533694 -1.410882 1.318024 15 1 0 0.537494 1.411537 -1.316159 16 1 0 0.832588 2.357009 0.192186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661535 3.9392260 2.4431930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.7143942885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.617648180 A.U. after 14 cycles Convg = 0.2120D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005832980 -0.006037860 0.001546713 2 6 0.003543923 0.005506379 0.000101500 3 6 -0.004022212 -0.005444966 0.000988398 4 6 0.002876180 0.002044501 0.001330877 5 6 -0.002031503 -0.005832284 -0.003582989 6 6 0.005719645 0.009753304 -0.000724437 7 1 0.000591424 -0.001387907 -0.000190142 8 1 0.000366552 0.002156470 0.000046381 9 1 -0.000384597 -0.002155395 -0.000078230 10 1 0.000079975 -0.002309681 -0.000072519 11 1 -0.001104213 0.001063975 0.000193048 12 1 -0.000228954 0.001614141 0.000176881 13 1 -0.000316266 -0.000927297 0.000391198 14 1 0.000468347 0.001847978 -0.000743987 15 1 -0.000335589 -0.001385710 0.000734723 16 1 0.000610266 0.001494352 -0.000117415 ------------------------------------------------------------------- Cartesian Forces: Max 0.009753304 RMS 0.002846599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004874253 RMS 0.001157215 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 10 11 12 Eigenvalues --- -0.15683 0.00599 0.00729 0.00965 0.01300 Eigenvalues --- 0.01498 0.01657 0.01804 0.02011 0.02050 Eigenvalues --- 0.02197 0.02327 0.02391 0.02528 0.02771 Eigenvalues --- 0.03045 0.04827 0.06254 0.06956 0.07273 Eigenvalues --- 0.07527 0.07560 0.07777 0.08079 0.11183 Eigenvalues --- 0.13858 0.14056 0.22913 0.37883 0.37956 Eigenvalues --- 0.38168 0.38214 0.38667 0.38676 0.38761 Eigenvalues --- 0.38769 0.38798 0.38882 0.43853 0.45558 Eigenvalues --- 0.52019 0.604531000.000001000.000001000.00000 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: A25 A13 A28 A7 D5 1 0.29021 0.27477 -0.25827 -0.25505 0.17402 D6 D20 D8 D24 D31 1 0.16808 0.16572 0.16362 0.16196 0.16067 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 0.7304 Tangent TS vect // Eig F Eigenval 1 R1 0.03364 0.01298 -0.00455 0.03045 2 R2 0.00169 0.00113 0.00032 0.00599 3 R3 0.00138 -0.00066 -0.00116 0.00729 4 R4 -0.03367 -0.00423 -0.00516 0.00965 5 R5 -0.00001 0.00032 -0.00300 0.01300 6 R6 0.65341 -0.40674 0.00091 0.01498 7 R7 -0.00175 0.00072 0.00309 0.01657 8 R8 -0.00148 0.00157 0.00068 0.01804 9 R9 -0.03394 -0.02986 0.00113 0.02011 10 R10 -0.00148 0.00174 0.00072 0.02050 11 R11 -0.00175 -0.00168 -0.00049 0.02197 12 R12 0.03335 -0.00345 -0.00312 0.02327 13 R13 -0.00001 0.00018 0.00195 0.02391 14 R14 0.00138 -0.00424 -0.00060 0.02528 15 R15 0.00169 -0.00166 -0.00158 0.02771 16 R16 -0.66070 0.51552 -0.00334 -0.15683 17 A1 -0.00073 -0.05852 -0.00090 0.04827 18 A2 -0.01146 -0.00061 -0.00079 0.06254 19 A3 -0.01489 0.01803 -0.00023 0.06956 20 A4 0.00000 -0.00948 -0.00031 0.07273 21 A5 0.00600 -0.01545 0.00073 0.07527 22 A6 -0.00642 -0.00328 0.00200 0.07560 23 A7 -0.07447 0.07809 0.00138 0.07777 24 A8 0.00340 0.03654 -0.00072 0.08079 25 A9 0.01135 0.01495 -0.00004 0.11183 26 A10 0.01948 -0.09519 -0.00011 0.13858 27 A11 -0.00900 0.05429 -0.00015 0.14056 28 A12 0.01501 -0.04739 0.00254 0.22913 29 A13 -0.07449 -0.04568 -0.00023 0.37883 30 A14 -0.00878 0.12262 -0.00005 0.37956 31 A15 0.01957 -0.04861 0.00004 0.38168 32 A16 0.01102 -0.02989 0.00043 0.38214 33 A17 0.00339 0.00878 -0.00001 0.38667 34 A18 0.01485 -0.02066 0.00002 0.38676 35 A19 0.00028 0.07369 0.00002 0.38761 36 A20 -0.00654 0.00569 0.00001 0.38769 37 A21 0.00584 -0.02535 0.00005 0.38798 38 A22 -0.01160 0.04684 -0.00045 0.38882 39 A23 -0.00092 -0.05678 0.00133 0.43853 40 A24 -0.01508 0.07356 0.00104 0.45558 41 A25 0.07305 -0.03752 0.00106 0.52019 42 A26 -0.01815 0.01671 0.00048 0.60453 43 A27 0.00779 0.05379 0.000001000.00000 44 A28 0.07290 -0.15664 0.000001000.00000 45 A29 0.00808 0.04378 0.000001000.00000 46 A30 -0.01807 -0.05440 0.000001000.00000 47 D1 0.05247 -0.03221 0.000001000.00000 48 D2 0.05508 0.06838 0.000001000.00000 49 D3 -0.01235 -0.11949 0.000001000.00000 50 D4 -0.00974 -0.01890 0.000001000.00000 51 D5 0.06749 -0.01826 0.000001000.00000 52 D6 0.05705 0.09677 0.000001000.00000 53 D7 -0.00826 0.10258 0.000001000.00000 54 D8 0.06707 -0.12109 0.000001000.00000 55 D9 0.05663 -0.00606 0.000001000.00000 56 D10 -0.00868 -0.00025 0.000001000.00000 57 D11 -0.00043 -0.06924 0.000001000.00000 58 D12 0.03998 -0.17909 0.000001000.00000 59 D13 0.08800 -0.05619 0.000001000.00000 60 D14 -0.08834 0.12531 0.000001000.00000 61 D15 -0.04792 0.01546 0.000001000.00000 62 D16 0.00009 0.13837 0.000001000.00000 63 D17 -0.04032 -0.02929 0.000001000.00000 64 D18 0.00010 -0.13914 0.000001000.00000 65 D19 0.04811 -0.01623 0.000001000.00000 66 D20 -0.06774 0.20381 0.000001000.00000 67 D21 -0.06727 0.01679 0.000001000.00000 68 D22 0.00836 0.04147 0.000001000.00000 69 D23 0.00882 -0.14554 0.000001000.00000 70 D24 -0.05719 0.13486 0.000001000.00000 71 D25 -0.05672 -0.05216 0.000001000.00000 72 D26 0.01217 -0.21665 0.000001000.00000 73 D27 -0.05242 -0.05706 0.000001000.00000 74 D28 0.00953 -0.02464 0.000001000.00000 75 D29 -0.05506 0.13496 0.000001000.00000 76 D30 0.06374 -0.07080 0.000001000.00000 77 D31 0.06635 0.02979 0.000001000.00000 78 D32 0.00039 0.06211 0.000001000.00000 79 D33 0.04117 -0.00893 0.000001000.00000 80 D34 0.08808 -0.17214 0.000001000.00000 81 D35 -0.08774 0.20704 0.000001000.00000 82 D36 -0.04696 0.13600 0.000001000.00000 83 D37 -0.00005 -0.02721 0.000001000.00000 84 D38 -0.04078 0.03324 0.000001000.00000 85 D39 0.00000 -0.03780 0.000001000.00000 86 D40 0.04691 -0.20102 0.000001000.00000 87 D41 -0.06355 -0.12258 0.000001000.00000 88 D42 -0.06620 0.06943 0.000001000.00000 RFO step: Lambda0=3.111677105D-02 Lambda=-3.90362139D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.043 Iteration 1 RMS(Cart)= 0.03717869 RMS(Int)= 0.00074180 Iteration 2 RMS(Cart)= 0.00066033 RMS(Int)= 0.00041444 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00041444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61558 -0.00006 0.00000 -0.00021 0.00003 2.61561 R2 2.03130 0.00010 0.00000 0.00040 0.00040 2.03169 R3 2.02788 -0.00012 0.00000 0.00001 0.00001 2.02789 R4 2.61944 0.00149 0.00000 0.00440 0.00463 2.62407 R5 2.03297 -0.00001 0.00000 0.00009 0.00009 2.03306 R6 5.97469 0.00031 0.00000 -0.12797 -0.12841 5.84627 R7 2.03203 0.00011 0.00000 0.00034 0.00034 2.03237 R8 2.02856 -0.00003 0.00000 0.00042 0.00042 2.02897 R9 2.61637 -0.00137 0.00000 -0.01363 -0.01337 2.60300 R10 2.02858 -0.00014 0.00000 0.00071 0.00071 2.02929 R11 2.03194 0.00004 0.00000 -0.00046 -0.00046 2.03148 R12 2.62031 0.00189 0.00000 0.00412 0.00435 2.62467 R13 2.03290 -0.00004 0.00000 0.00006 0.00006 2.03296 R14 2.02779 -0.00003 0.00000 -0.00132 -0.00132 2.02647 R15 2.03136 0.00017 0.00000 -0.00036 -0.00036 2.03100 R16 6.09959 -0.00487 0.00000 0.14960 0.14961 6.24920 A1 2.07998 0.00094 0.00000 -0.01371 -0.01359 2.06640 A2 2.09574 -0.00101 0.00000 -0.00169 -0.00164 2.09410 A3 2.00413 -0.00004 0.00000 0.00406 0.00355 2.00768 A4 2.11916 0.00034 0.00000 -0.00377 -0.00337 2.11579 A5 2.05926 -0.00021 0.00000 -0.00350 -0.00400 2.05526 A6 2.06098 -0.00051 0.00000 -0.00186 -0.00227 2.05871 A7 0.99891 0.00092 0.00000 0.03414 0.03426 1.03316 A8 2.07881 -0.00007 0.00000 0.00655 0.00781 2.08661 A9 2.08897 -0.00079 0.00000 0.00385 0.00320 2.09217 A10 2.44747 0.00050 0.00000 -0.02918 -0.02984 2.41762 A11 1.67926 -0.00081 0.00000 0.01579 0.01564 1.69491 A12 1.99422 0.00035 0.00000 -0.01414 -0.01467 1.97956 A13 0.99328 -0.00082 0.00000 -0.02087 -0.02042 0.97286 A14 1.67590 -0.00082 0.00000 0.03622 0.03599 1.71188 A15 2.44976 0.00089 0.00000 -0.01094 -0.01102 2.43874 A16 2.08892 -0.00094 0.00000 -0.01027 -0.01012 2.07880 A17 2.08357 0.00092 0.00000 0.00686 0.00648 2.09005 A18 1.99376 0.00019 0.00000 -0.00737 -0.00744 1.98632 A19 2.11751 0.00043 0.00000 0.02131 0.02090 2.13841 A20 2.06305 -0.00033 0.00000 0.00275 0.00234 2.06539 A21 2.05899 -0.00048 0.00000 -0.00842 -0.00901 2.04998 A22 2.09515 -0.00086 0.00000 0.01330 0.01301 2.10816 A23 2.07487 0.00007 0.00000 -0.02138 -0.02223 2.05264 A24 2.00569 0.00004 0.00000 0.02223 0.02255 2.02824 A25 0.97746 -0.00027 0.00000 -0.01831 -0.01796 0.95949 A26 2.43024 0.00090 0.00000 0.01030 0.00971 2.43995 A27 1.68270 -0.00075 0.00000 0.01500 0.01464 1.69734 A28 0.98484 0.00138 0.00000 -0.03662 -0.03631 0.94853 A29 1.68175 -0.00054 0.00000 0.01262 0.01302 1.69476 A30 2.43103 0.00040 0.00000 -0.01641 -0.01781 2.41323 D1 3.12541 -0.00188 0.00000 -0.01616 -0.01613 3.10928 D2 0.30341 -0.00041 0.00000 0.01654 0.01666 0.32007 D3 -0.51307 -0.00213 0.00000 -0.04049 -0.04046 -0.55353 D4 2.94812 -0.00067 0.00000 -0.00778 -0.00767 2.94045 D5 -0.83530 0.00225 0.00000 -0.00565 -0.00508 -0.84038 D6 3.11860 0.00148 0.00000 0.02634 0.02642 -3.13817 D7 0.51495 0.00241 0.00000 0.03821 0.03829 0.55324 D8 1.98640 0.00083 0.00000 -0.03868 -0.03824 1.94816 D9 -0.34290 0.00006 0.00000 -0.00668 -0.00674 -0.34964 D10 -2.94654 0.00100 0.00000 0.00519 0.00513 -2.94141 D11 3.14099 -0.00023 0.00000 -0.02446 -0.02352 3.11747 D12 -1.01791 -0.00057 0.00000 -0.05662 -0.05605 -1.07396 D13 1.43851 -0.00036 0.00000 -0.01757 -0.01704 1.42147 D14 -1.44006 0.00045 0.00000 0.03906 0.03897 -1.40109 D15 0.68423 0.00010 0.00000 0.00690 0.00644 0.69067 D16 3.14065 0.00031 0.00000 0.04595 0.04545 -3.09708 D17 1.02052 0.00042 0.00000 -0.00918 -0.00903 1.01149 D18 -3.13838 0.00008 0.00000 -0.04134 -0.04155 3.10325 D19 -0.68196 0.00028 0.00000 -0.00229 -0.00254 -0.68450 D20 0.83143 -0.00312 0.00000 0.05124 0.05160 0.88303 D21 -1.99074 -0.00165 0.00000 -0.00272 -0.00290 -1.99364 D22 -0.51002 -0.00211 0.00000 0.00757 0.00779 -0.50223 D23 2.95099 -0.00064 0.00000 -0.04640 -0.04671 2.90428 D24 -3.12232 -0.00251 0.00000 0.03227 0.03261 -3.08971 D25 0.33870 -0.00105 0.00000 -0.02170 -0.02190 0.31680 D26 0.51582 0.00254 0.00000 -0.05790 -0.05796 0.45786 D27 -3.13144 0.00092 0.00000 -0.02078 -0.02184 3.12991 D28 -2.94448 0.00111 0.00000 -0.00210 -0.00196 -2.94645 D29 -0.30855 -0.00051 0.00000 0.03502 0.03415 -0.27440 D30 0.82058 -0.00256 0.00000 -0.03160 -0.03174 0.78884 D31 -2.00142 -0.00109 0.00000 0.00111 0.00106 -2.00036 D32 -3.14153 -0.00030 0.00000 0.01489 0.01440 -3.12713 D33 1.01147 0.00076 0.00000 -0.00292 -0.00313 1.00835 D34 -1.45302 0.00110 0.00000 -0.05107 -0.05072 -1.50375 D35 1.45246 -0.00104 0.00000 0.06266 0.06237 1.51483 D36 -0.67772 0.00001 0.00000 0.04485 0.04484 -0.63288 D37 3.14097 0.00035 0.00000 -0.00330 -0.00275 3.13821 D38 -1.00917 -0.00093 0.00000 0.00724 0.00676 -1.00242 D39 -3.13936 0.00012 0.00000 -0.01057 -0.01077 3.13306 D40 0.67933 0.00046 0.00000 -0.05871 -0.05837 0.62096 D41 -0.82254 0.00158 0.00000 -0.03736 -0.03741 -0.85996 D42 2.00034 0.00014 0.00000 0.01844 0.01858 2.01892 Item Value Threshold Converged? Maximum Force 0.004874 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.145932 0.001800 NO RMS Displacement 0.037124 0.001200 NO Predicted change in Energy= 2.338911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132513 0.808733 -1.104063 2 6 0 -0.015045 1.230828 -0.455419 3 6 0 -0.174845 1.054616 0.912653 4 6 0 0.769573 -1.278877 -0.885667 5 6 0 0.613643 -1.366504 0.480118 6 6 0 -0.547445 -0.962681 1.126555 7 1 0 1.195641 0.940586 -2.169205 8 1 0 -0.897642 1.388274 -1.050137 9 1 0 1.489366 -1.522944 1.085075 10 1 0 -1.489361 -0.962411 0.613960 11 1 0 -0.588244 -1.076514 2.194492 12 1 0 2.073820 0.817603 -0.588864 13 1 0 -1.079027 1.390048 1.388681 14 1 0 0.682277 1.079767 1.558804 15 1 0 -0.097563 -1.344490 -1.515695 16 1 0 1.668524 -1.648694 -1.344773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384122 0.000000 3 C 2.415945 1.388600 0.000000 4 C 2.130149 2.664462 3.093714 0.000000 5 C 2.740531 2.831363 2.582755 1.377447 0.000000 6 C 3.306936 2.756370 2.062541 2.425604 1.388914 7 H 1.075126 2.118268 3.374771 2.599042 3.560940 8 H 2.111944 1.075851 2.118091 3.149658 3.494920 9 H 3.218134 3.495660 3.072970 2.112225 1.075796 10 H 3.600385 2.850873 2.426019 2.729801 2.145654 11 H 4.170807 3.560115 2.521057 3.372239 2.113695 12 H 1.073111 2.133523 2.714263 2.486841 2.836400 13 H 3.382693 2.134974 1.075483 3.963980 3.359941 14 H 2.714228 2.136861 1.073686 3.397978 2.674419 15 H 2.513741 2.786262 3.414463 1.073856 2.118860 16 H 2.526696 3.452101 3.975156 1.075014 2.126647 6 7 8 9 10 6 C 0.000000 7 H 4.186025 0.000000 8 H 3.222983 2.415485 0.000000 9 H 2.112869 4.092137 4.328063 0.000000 10 H 1.072361 4.310062 2.940250 3.067403 0.000000 11 H 1.074761 5.127649 4.086383 2.397201 1.822941 12 H 3.603208 1.812125 3.060723 2.936293 4.160708 13 H 2.426237 4.246726 2.445555 3.895426 2.510504 14 H 2.422942 3.765762 3.065599 2.765848 3.127176 15 H 2.707334 2.705739 2.885285 3.051916 2.572647 16 H 3.389483 2.758202 3.986877 2.439686 3.778869 11 12 13 14 15 11 H 0.000000 12 H 4.292009 0.000000 13 H 2.640858 3.765478 0.000000 14 H 2.582222 2.572470 1.796499 0.000000 15 H 3.752075 3.201338 4.108086 3.992207 0.000000 16 H 4.236365 2.611184 4.924912 4.104624 1.800227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547160 0.543653 -0.248882 2 6 0 1.222896 -0.683469 0.303222 3 6 0 0.238704 -1.487276 -0.256662 4 6 0 -0.276373 1.518776 0.262389 5 6 0 -1.189989 0.663598 -0.313229 6 6 0 -1.530164 -0.557638 0.254172 7 1 0 2.295144 1.142244 0.239078 8 1 0 1.493125 -0.858156 1.329826 9 1 0 -1.467102 0.828006 -1.339638 10 1 0 -1.443572 -0.714834 1.311409 11 1 0 -2.260748 -1.157936 -0.256710 12 1 0 1.465934 0.693318 -1.308396 13 1 0 0.006200 -2.434569 0.196374 14 1 0 0.072921 -1.469329 -1.317320 15 1 0 -0.153673 1.511005 1.329184 16 1 0 -0.081634 2.474388 -0.189868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203451 3.8982096 2.4454288 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.7548520909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.614392045 A.U. after 14 cycles Convg = 0.4252D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011980361 0.000715120 0.004167832 2 6 0.002642685 0.001168969 -0.000622821 3 6 -0.009838153 -0.002584162 0.009444720 4 6 0.004699431 -0.003221519 -0.000900291 5 6 -0.000313614 -0.017904606 -0.003650662 6 6 0.014458986 0.016655576 -0.006536504 7 1 0.001310036 -0.004273324 -0.000511584 8 1 0.000387350 0.002597638 0.000155598 9 1 0.000038417 -0.000719621 -0.000069596 10 1 -0.000207119 -0.003595764 -0.000015965 11 1 -0.003492330 0.002658642 0.000229613 12 1 -0.000240452 -0.001702223 0.000254459 13 1 0.000369139 0.003827920 -0.001009184 14 1 0.001086154 0.001794663 -0.001367655 15 1 -0.000031816 0.003449189 -0.000431490 16 1 0.001111645 0.001133502 0.000863530 ------------------------------------------------------------------- Cartesian Forces: Max 0.017904606 RMS 0.005322347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010234179 RMS 0.002458469 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 --- -0.15157 0.00003 0.00616 0.00738 0.01298 Eigenvalues --- 0.01500 0.01662 0.01809 0.02030 0.02045 Eigenvalues --- 0.02097 0.02217 0.02383 0.02533 0.02801 Eigenvalues --- 0.04163 0.05042 0.06272 0.06963 0.07291 Eigenvalues --- 0.07539 0.07552 0.07913 0.09415 0.11683 Eigenvalues --- 0.13795 0.14212 0.23003 0.37884 0.37957 Eigenvalues --- 0.38170 0.38215 0.38668 0.38676 0.38761 Eigenvalues --- 0.38770 0.38802 0.38886 0.43932 0.45624 Eigenvalues --- 0.52038 0.605411000.000001000.000001000.00000 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: A25 A28 A13 A7 D6 1 0.28958 -0.27086 0.26656 -0.24690 0.18972 D5 D20 D42 D9 D41 1 0.17534 0.17463 0.17069 0.16266 0.16201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03336 0.13845 -0.00438 -0.15157 2 R2 0.00162 0.00176 0.00636 0.00003 3 R3 0.00128 -0.00464 -0.00106 0.00616 4 R4 -0.03220 -0.15710 -0.00060 0.00738 5 R5 -0.00003 -0.00038 -0.00210 0.01298 6 R6 0.64495 0.01174 0.00081 0.01500 7 R7 -0.00182 -0.00086 0.00277 0.01662 8 R8 -0.00157 0.00383 0.00119 0.01809 9 R9 -0.03611 0.14263 0.00223 0.02030 10 R10 -0.00157 -0.00451 0.00001 0.02045 11 R11 -0.00183 0.00066 0.00135 0.02097 12 R12 0.03456 -0.13918 0.00066 0.02217 13 R13 -0.00003 -0.00034 -0.00498 0.02383 14 R14 0.00126 0.00375 -0.00031 0.02533 15 R15 0.00162 -0.00061 0.00012 0.02801 16 R16 -0.66870 0.01933 -0.01390 0.04163 17 A1 0.00002 -0.13229 0.00583 0.05042 18 A2 -0.01326 0.00419 -0.00257 0.06272 19 A3 -0.01491 0.02324 -0.00093 0.06963 20 A4 0.00033 -0.02642 -0.00188 0.07291 21 A5 0.00624 -0.01790 0.00294 0.07539 22 A6 -0.00808 0.03682 0.00191 0.07552 23 A7 -0.07575 -0.24690 0.00088 0.07913 24 A8 0.00202 0.12185 0.00875 0.09415 25 A9 0.01224 -0.00526 0.00757 0.11683 26 A10 0.02273 0.06558 -0.00022 0.13795 27 A11 -0.01032 -0.00768 0.00115 0.14212 28 A12 0.01590 -0.01914 0.00299 0.23003 29 A13 -0.07841 0.26656 -0.00049 0.37884 30 A14 -0.01011 0.02484 0.00028 0.37957 31 A15 0.02124 -0.08536 0.00038 0.38170 32 A16 0.01122 -0.00061 0.00038 0.38215 33 A17 0.00591 -0.12445 -0.00025 0.38668 34 A18 0.01391 0.01802 -0.00025 0.38676 35 A19 0.00223 0.00529 -0.00015 0.38761 36 A20 -0.00547 -0.02729 -0.00027 0.38770 37 A21 0.00235 0.02488 0.00053 0.38802 38 A22 -0.01049 -0.01341 -0.00009 0.38886 39 A23 -0.00036 0.12025 0.00379 0.43932 40 A24 -0.01419 -0.02318 0.00143 0.45624 41 A25 0.06953 0.28958 -0.00130 0.52038 42 A26 -0.01592 -0.06917 0.00314 0.60541 43 A27 0.00902 -0.00134 0.000001000.00000 44 A28 0.07074 -0.27086 0.000001000.00000 45 A29 0.00746 0.00187 0.000001000.00000 46 A30 -0.01582 0.07190 0.000001000.00000 47 D1 0.04673 0.14012 0.000001000.00000 48 D2 0.05311 0.15648 0.000001000.00000 49 D3 -0.01655 -0.07347 0.000001000.00000 50 D4 -0.01016 -0.05712 0.000001000.00000 51 D5 0.07148 0.17534 0.000001000.00000 52 D6 0.06241 0.18972 0.000001000.00000 53 D7 -0.00344 -0.00175 0.000001000.00000 54 D8 0.06788 0.14827 0.000001000.00000 55 D9 0.05881 0.16266 0.000001000.00000 56 D10 -0.00705 -0.02882 0.000001000.00000 57 D11 -0.00263 0.10346 0.000001000.00000 58 D12 0.03611 0.02469 0.000001000.00000 59 D13 0.08567 -0.03290 0.000001000.00000 60 D14 -0.08669 0.01234 0.000001000.00000 61 D15 -0.04795 -0.06643 0.000001000.00000 62 D16 0.00161 -0.12401 0.000001000.00000 63 D17 -0.03928 0.05346 0.000001000.00000 64 D18 -0.00055 -0.02532 0.000001000.00000 65 D19 0.04902 -0.08290 0.000001000.00000 66 D20 -0.07331 0.17463 0.000001000.00000 67 D21 -0.06972 0.15838 0.000001000.00000 68 D22 0.00419 -0.04559 0.000001000.00000 69 D23 0.00777 -0.06184 0.000001000.00000 70 D24 -0.06171 0.16097 0.000001000.00000 71 D25 -0.05813 0.14472 0.000001000.00000 72 D26 0.01529 -0.04016 0.000001000.00000 73 D27 -0.04698 0.15050 0.000001000.00000 74 D28 0.01061 -0.03149 0.000001000.00000 75 D29 -0.05165 0.15918 0.000001000.00000 76 D30 0.06024 0.13975 0.000001000.00000 77 D31 0.06662 0.15611 0.000001000.00000 78 D32 0.00157 0.13503 0.000001000.00000 79 D33 0.04320 0.06736 0.000001000.00000 80 D34 0.08815 -0.00895 0.000001000.00000 81 D35 -0.08737 -0.01628 0.000001000.00000 82 D36 -0.04574 -0.08395 0.000001000.00000 83 D37 -0.00078 -0.16026 0.000001000.00000 84 D38 -0.04152 0.05907 0.000001000.00000 85 D39 0.00011 -0.00861 0.000001000.00000 86 D40 0.04507 -0.08491 0.000001000.00000 87 D41 -0.06171 0.16201 0.000001000.00000 88 D42 -0.06638 0.17069 0.000001000.00000 RFO step: Lambda0=1.262309175D-04 Lambda=-1.10219682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.03359201 RMS(Int)= 0.00087607 Iteration 2 RMS(Cart)= 0.00124873 RMS(Int)= 0.00032760 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00032759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61561 -0.00077 0.00000 0.00348 0.00359 2.61920 R2 2.03169 0.00006 0.00000 0.00120 0.00120 2.03289 R3 2.02789 -0.00010 0.00000 0.00038 0.00038 2.02826 R4 2.62407 0.00289 0.00000 0.00791 0.00787 2.63195 R5 2.03306 -0.00002 0.00000 0.00021 0.00021 2.03328 R6 5.84627 0.00901 0.00000 -0.00132 -0.00129 5.84498 R7 2.03237 0.00044 0.00000 0.00175 0.00175 2.03412 R8 2.02897 0.00009 0.00000 0.00142 0.00142 2.03040 R9 2.60300 -0.00379 0.00000 0.00419 0.00415 2.60714 R10 2.02929 0.00007 0.00000 0.00007 0.00007 2.02937 R11 2.03148 0.00017 0.00000 0.00144 0.00144 2.03292 R12 2.62467 0.00122 0.00000 0.00549 0.00561 2.63027 R13 2.03296 0.00010 0.00000 -0.00033 -0.00033 2.03263 R14 2.02647 0.00019 0.00000 0.00098 0.00098 2.02745 R15 2.03100 0.00008 0.00000 0.00150 0.00150 2.03251 R16 6.24920 -0.01023 0.00000 -0.10040 -0.10049 6.14871 A1 2.06640 0.00079 0.00000 -0.00478 -0.00523 2.06117 A2 2.09410 -0.00083 0.00000 -0.01104 -0.01135 2.08275 A3 2.00768 0.00068 0.00000 -0.00536 -0.00562 2.00206 A4 2.11579 0.00216 0.00000 -0.00920 -0.00891 2.10689 A5 2.05526 -0.00092 0.00000 0.00068 0.00029 2.05555 A6 2.05871 -0.00131 0.00000 -0.00183 -0.00233 2.05638 A7 1.03316 -0.00003 0.00000 0.01862 0.01822 1.05138 A8 2.08661 -0.00046 0.00000 -0.00605 -0.00668 2.07994 A9 2.09217 -0.00077 0.00000 -0.01295 -0.01314 2.07903 A10 2.41762 0.00336 0.00000 0.03705 0.03724 2.45486 A11 1.69491 -0.00165 0.00000 -0.00787 -0.00777 1.68713 A12 1.97956 0.00004 0.00000 -0.00985 -0.01056 1.96900 A13 0.97286 0.00146 0.00000 0.03410 0.03404 1.00691 A14 1.71188 -0.00411 0.00000 -0.02734 -0.02712 1.68476 A15 2.43874 0.00206 0.00000 0.02398 0.02393 2.46266 A16 2.07880 0.00025 0.00000 -0.00743 -0.00735 2.07145 A17 2.09005 -0.00094 0.00000 -0.00875 -0.00940 2.08065 A18 1.98632 0.00138 0.00000 0.00118 0.00118 1.98750 A19 2.13841 -0.00108 0.00000 -0.02071 -0.02126 2.11715 A20 2.06539 -0.00002 0.00000 0.00595 0.00595 2.07134 A21 2.04998 0.00017 0.00000 0.00723 0.00729 2.05727 A22 2.10816 -0.00093 0.00000 -0.01664 -0.01718 2.09099 A23 2.05264 -0.00066 0.00000 -0.00356 -0.00501 2.04763 A24 2.02824 -0.00002 0.00000 -0.00901 -0.00948 2.01876 A25 0.95949 0.00107 0.00000 0.03460 0.03440 0.99389 A26 2.43995 -0.00017 0.00000 0.01310 0.01330 2.45326 A27 1.69734 -0.00180 0.00000 -0.00752 -0.00739 1.68995 A28 0.94853 0.00470 0.00000 0.04115 0.04109 0.98962 A29 1.69476 -0.00225 0.00000 -0.01952 -0.01920 1.67557 A30 2.41323 0.00150 0.00000 0.03813 0.03817 2.45140 D1 3.10928 -0.00204 0.00000 -0.03024 -0.03046 3.07881 D2 0.32007 -0.00153 0.00000 0.00300 0.00299 0.32306 D3 -0.55353 -0.00051 0.00000 -0.07618 -0.07619 -0.62972 D4 2.94045 0.00000 0.00000 -0.04295 -0.04273 2.89772 D5 -0.84038 0.00322 0.00000 0.07132 0.07150 -0.76888 D6 -3.13817 -0.00090 0.00000 0.02134 0.02166 -3.11651 D7 0.55324 0.00151 0.00000 0.08270 0.08246 0.63570 D8 1.94816 0.00279 0.00000 0.03851 0.03854 1.98670 D9 -0.34964 -0.00133 0.00000 -0.01148 -0.01130 -0.36093 D10 -2.94141 0.00107 0.00000 0.04989 0.04950 -2.89191 D11 3.11747 -0.00025 0.00000 0.00500 0.00551 3.12298 D12 -1.07396 0.00262 0.00000 0.00735 0.00728 -1.06668 D13 1.42147 0.00079 0.00000 -0.00541 -0.00554 1.41593 D14 -1.40109 -0.00230 0.00000 0.00058 0.00098 -1.40011 D15 0.69067 0.00056 0.00000 0.00292 0.00275 0.69342 D16 -3.09708 -0.00127 0.00000 -0.00983 -0.01007 -3.10716 D17 1.01149 -0.00037 0.00000 0.01932 0.01990 1.03140 D18 3.10325 0.00250 0.00000 0.02167 0.02167 3.12492 D19 -0.68450 0.00067 0.00000 0.00891 0.00885 -0.67566 D20 0.88303 -0.00713 0.00000 -0.07921 -0.07872 0.80432 D21 -1.99364 -0.00307 0.00000 -0.04718 -0.04694 -2.04058 D22 -0.50223 -0.00221 0.00000 -0.07067 -0.07041 -0.57264 D23 2.90428 0.00184 0.00000 -0.03864 -0.03863 2.86565 D24 -3.08971 -0.00401 0.00000 -0.04127 -0.04104 -3.13075 D25 0.31680 0.00004 0.00000 -0.00924 -0.00926 0.30753 D26 0.45786 0.00575 0.00000 0.09488 0.09453 0.55239 D27 3.12991 0.00197 0.00000 0.02428 0.02412 -3.12916 D28 -2.94645 0.00170 0.00000 0.06298 0.06285 -2.88359 D29 -0.27440 -0.00207 0.00000 -0.00762 -0.00756 -0.28196 D30 0.78884 -0.00157 0.00000 -0.05143 -0.05218 0.73666 D31 -2.00036 -0.00106 0.00000 -0.01819 -0.01872 -2.01909 D32 -3.12713 -0.00005 0.00000 0.00860 0.00799 -3.11913 D33 1.00835 0.00089 0.00000 0.02771 0.02762 1.03597 D34 -1.50375 0.00298 0.00000 0.02227 0.02238 -1.48137 D35 1.51483 -0.00268 0.00000 -0.01464 -0.01509 1.49975 D36 -0.63288 -0.00175 0.00000 0.00448 0.00454 -0.62834 D37 3.13821 0.00034 0.00000 -0.00097 -0.00070 3.13752 D38 -1.00242 -0.00005 0.00000 -0.00946 -0.00987 -1.01229 D39 3.13306 0.00088 0.00000 0.00965 0.00976 -3.14037 D40 0.62096 0.00297 0.00000 0.00421 0.00452 0.62548 D41 -0.85996 0.00445 0.00000 0.07569 0.07574 -0.78422 D42 2.01892 0.00041 0.00000 0.04379 0.04406 2.06299 Item Value Threshold Converged? Maximum Force 0.010234 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.176522 0.001800 NO RMS Displacement 0.033902 0.001200 NO Predicted change in Energy=-4.196384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101810 0.783055 -1.107247 2 6 0 -0.026080 1.258231 -0.456763 3 6 0 -0.197899 1.054144 0.910214 4 6 0 0.796584 -1.267202 -0.875616 5 6 0 0.628685 -1.404765 0.486844 6 6 0 -0.519248 -0.943007 1.124307 7 1 0 1.164018 0.912408 -2.173390 8 1 0 -0.902848 1.451396 -1.049778 9 1 0 1.490693 -1.616355 1.094408 10 1 0 -1.457048 -0.947517 0.603176 11 1 0 -0.578070 -1.072956 2.190363 12 1 0 2.046544 0.794692 -0.597996 13 1 0 -1.094238 1.413436 1.385762 14 1 0 0.659858 1.090807 1.556223 15 1 0 -0.069399 -1.313656 -1.508991 16 1 0 1.692823 -1.645369 -1.335003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386023 0.000000 3 C 2.415136 1.392766 0.000000 4 C 2.085754 2.688870 3.093029 0.000000 5 C 2.748005 2.900114 2.628445 1.379641 0.000000 6 C 3.253759 2.754713 2.034137 2.415824 1.391880 7 H 1.075761 2.117247 3.373947 2.563186 3.568293 8 H 2.113915 1.075965 2.120454 3.210790 3.586705 9 H 3.279585 3.601386 3.164939 2.117708 1.075622 10 H 3.531032 2.834866 2.384613 2.714384 2.138432 11 H 4.140170 3.570210 2.511547 3.365655 2.113844 12 H 1.073310 2.128518 2.716530 2.427114 2.832810 13 H 3.381582 2.135403 1.076410 3.984326 3.423270 14 H 2.717371 2.133227 1.074440 3.390094 2.715221 15 H 2.435021 2.779148 3.387557 1.073894 2.116360 16 H 2.509664 3.486665 3.987882 1.075776 2.123536 6 7 8 9 10 6 C 0.000000 7 H 4.141347 0.000000 8 H 3.256832 2.413492 0.000000 9 H 2.119942 4.144859 4.442709 0.000000 10 H 1.072879 4.247191 2.965498 3.062325 0.000000 11 H 1.075557 5.100871 4.120236 2.403370 1.818653 12 H 3.545308 1.809579 3.055205 2.997724 4.093076 13 H 2.439630 4.244798 2.443343 3.993293 2.513597 14 H 2.390238 3.767760 3.059953 2.869196 3.089394 15 H 2.697036 2.630229 2.924214 3.050115 2.553601 16 H 3.381535 2.743128 4.050779 2.437978 3.763672 11 12 13 14 15 11 H 0.000000 12 H 4.260476 0.000000 13 H 2.663823 3.765986 0.000000 14 H 2.572250 2.579000 1.791647 0.000000 15 H 3.741912 3.122861 4.106935 3.963432 0.000000 16 H 4.232355 2.573363 4.952430 4.112526 1.801592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430197 0.747029 -0.246983 2 6 0 1.333808 -0.535092 0.270639 3 6 0 0.427213 -1.449958 -0.259365 4 6 0 -0.460829 1.467196 0.258732 5 6 0 -1.308468 0.523748 -0.284244 6 6 0 -1.412218 -0.753404 0.259308 7 1 0 2.102043 1.437478 0.231729 8 1 0 1.681383 -0.697399 1.275899 9 1 0 -1.681208 0.677679 -1.281406 10 1 0 -1.277166 -0.896690 1.313964 11 1 0 -2.084044 -1.441691 -0.222077 12 1 0 1.308301 0.898446 -1.302544 13 1 0 0.356676 -2.431499 0.176822 14 1 0 0.243088 -1.450240 -1.317911 15 1 0 -0.292679 1.459501 1.319352 16 1 0 -0.414611 2.447299 -0.182354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304940 3.9043886 2.4322190 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.7473127733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.617258049 A.U. after 14 cycles Convg = 0.4900D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004472883 0.004604085 0.005358321 2 6 -0.000655539 -0.008779433 0.000242958 3 6 -0.003289394 0.000370734 0.011079542 4 6 0.001038949 -0.005664678 -0.004605910 5 6 -0.000352358 -0.004796001 -0.003168066 6 6 0.007882654 0.011115723 -0.006059068 7 1 0.001427089 -0.004145933 -0.000357357 8 1 0.000151898 0.001583693 0.000020589 9 1 0.000352610 0.000607232 -0.000160006 10 1 -0.000581033 -0.003337229 0.000701902 11 1 -0.003402042 0.003373065 0.000173058 12 1 0.000178500 -0.000907139 -0.000272096 13 1 -0.000044023 0.001791242 -0.001179080 14 1 0.000885054 0.001349758 -0.001205889 15 1 0.000353810 0.001445298 -0.000547785 16 1 0.000526708 0.001389584 -0.000021114 ------------------------------------------------------------------- Cartesian Forces: Max 0.011115723 RMS 0.003715994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011547607 RMS 0.002079125 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 11 12 13 14 Eigenvalues --- -0.15097 -0.00489 0.00620 0.00739 0.01305 Eigenvalues --- 0.01496 0.01660 0.01808 0.02006 0.02051 Eigenvalues --- 0.02151 0.02215 0.02330 0.02513 0.03681 Eigenvalues --- 0.04585 0.05391 0.06277 0.06950 0.07367 Eigenvalues --- 0.07530 0.07646 0.07882 0.10739 0.11739 Eigenvalues --- 0.13624 0.14093 0.22492 0.37883 0.37955 Eigenvalues --- 0.38168 0.38212 0.38668 0.38676 0.38761 Eigenvalues --- 0.38770 0.38801 0.38878 0.43918 0.45410 Eigenvalues --- 0.52667 0.605451000.000001000.000001000.00000 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: A25 A28 A13 A7 D20 1 0.28386 -0.27899 0.26221 -0.25777 0.19028 D6 D24 D21 D9 D37 1 0.17384 0.17070 0.16987 0.16448 -0.16088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03245 0.13705 -0.00729 -0.15097 2 R2 0.00166 0.00130 -0.00473 -0.00489 3 R3 0.00132 -0.00492 -0.00072 0.00620 4 R4 -0.03180 -0.15956 -0.00051 0.00739 5 R5 -0.00002 -0.00047 -0.00148 0.01305 6 R6 0.64897 0.03492 0.00050 0.01496 7 R7 -0.00178 -0.00152 0.00182 0.01660 8 R8 -0.00153 0.00314 0.00052 0.01808 9 R9 -0.03483 0.14345 0.00159 0.02006 10 R10 -0.00154 -0.00482 -0.00046 0.02051 11 R11 -0.00179 0.00024 0.00087 0.02151 12 R12 0.03382 -0.14088 -0.00035 0.02215 13 R13 -0.00002 -0.00025 -0.00297 0.02330 14 R14 0.00132 0.00348 0.00003 0.02513 15 R15 0.00166 -0.00102 -0.00342 0.03681 16 R16 -0.66758 0.03616 0.01031 0.04585 17 A1 -0.00104 -0.13090 -0.00335 0.05391 18 A2 -0.01512 0.00304 -0.00310 0.06277 19 A3 -0.01551 0.02309 -0.00115 0.06950 20 A4 0.00011 -0.02134 0.00323 0.07367 21 A5 0.00884 -0.01741 0.00242 0.07530 22 A6 -0.01038 0.03670 -0.00266 0.07646 23 A7 -0.07552 -0.25777 -0.00104 0.07882 24 A8 0.00390 0.12839 0.00625 0.10739 25 A9 0.01432 0.00316 -0.00112 0.11739 26 A10 0.02003 0.05614 -0.00014 0.13624 27 A11 -0.00906 -0.01225 -0.00005 0.14093 28 A12 0.01589 -0.00972 0.00284 0.22492 29 A13 -0.07764 0.26221 -0.00022 0.37883 30 A14 -0.00857 0.02372 0.00023 0.37955 31 A15 0.01896 -0.08767 0.00021 0.38168 32 A16 0.01236 0.00235 -0.00012 0.38212 33 A17 0.00629 -0.12637 0.00001 0.38668 34 A18 0.01459 0.01772 -0.00005 0.38676 35 A19 0.00109 0.00927 -0.00002 0.38761 36 A20 -0.00711 -0.02872 -0.00006 0.38770 37 A21 0.00520 0.02374 -0.00008 0.38801 38 A22 -0.01252 -0.00407 -0.00075 0.38878 39 A23 -0.00292 0.13177 0.00126 0.43918 40 A24 -0.01483 -0.01978 0.00110 0.45410 41 A25 0.07153 0.28386 0.00825 0.52667 42 A26 -0.01429 -0.07307 0.00107 0.60545 43 A27 0.00768 -0.00263 0.000001000.00000 44 A28 0.07257 -0.27899 0.000001000.00000 45 A29 0.00661 0.00063 0.000001000.00000 46 A30 -0.01383 0.06111 0.000001000.00000 47 D1 0.04730 0.15351 0.000001000.00000 48 D2 0.05362 0.15128 0.000001000.00000 49 D3 -0.01715 -0.03673 0.000001000.00000 50 D4 -0.01083 -0.03896 0.000001000.00000 51 D5 0.06598 0.15031 0.000001000.00000 52 D6 0.06014 0.17384 0.000001000.00000 53 D7 -0.00559 -0.03840 0.000001000.00000 54 D8 0.06378 0.14095 0.000001000.00000 55 D9 0.05794 0.16448 0.000001000.00000 56 D10 -0.00780 -0.04777 0.000001000.00000 57 D11 -0.00181 0.10990 0.000001000.00000 58 D12 0.03681 0.03607 0.000001000.00000 59 D13 0.08702 -0.02667 0.000001000.00000 60 D14 -0.08801 0.00584 0.000001000.00000 61 D15 -0.04939 -0.06799 0.000001000.00000 62 D16 0.00082 -0.13073 0.000001000.00000 63 D17 -0.03850 0.04914 0.000001000.00000 64 D18 0.00012 -0.02469 0.000001000.00000 65 D19 0.05033 -0.08743 0.000001000.00000 66 D20 -0.06778 0.19028 0.000001000.00000 67 D21 -0.06543 0.16987 0.000001000.00000 68 D22 0.00614 -0.01911 0.000001000.00000 69 D23 0.00849 -0.03952 0.000001000.00000 70 D24 -0.05985 0.17070 0.000001000.00000 71 D25 -0.05750 0.15029 0.000001000.00000 72 D26 0.01587 -0.06464 0.000001000.00000 73 D27 -0.04817 0.14279 0.000001000.00000 74 D28 0.01153 -0.05297 0.000001000.00000 75 D29 -0.05251 0.15446 0.000001000.00000 76 D30 0.05602 0.15845 0.000001000.00000 77 D31 0.06234 0.15621 0.000001000.00000 78 D32 0.00087 0.13114 0.000001000.00000 79 D33 0.04167 0.05695 0.000001000.00000 80 D34 0.08886 -0.01000 0.000001000.00000 81 D35 -0.08808 -0.01975 0.000001000.00000 82 D36 -0.04728 -0.09393 0.000001000.00000 83 D37 -0.00010 -0.16088 0.000001000.00000 84 D38 -0.04051 0.06644 0.000001000.00000 85 D39 0.00029 -0.00775 0.000001000.00000 86 D40 0.04748 -0.07470 0.000001000.00000 87 D41 -0.05772 0.13918 0.000001000.00000 88 D42 -0.06206 0.15086 0.000001000.00000 RFO step: Lambda0=3.510046056D-04 Lambda=-9.19729160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.03504109 RMS(Int)= 0.00069183 Iteration 2 RMS(Cart)= 0.00060793 RMS(Int)= 0.00022394 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00022394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61920 0.00221 0.00000 0.00480 0.00459 2.62379 R2 2.03289 -0.00006 0.00000 0.00084 0.00084 2.03373 R3 2.02826 0.00002 0.00000 0.00176 0.00176 2.03002 R4 2.63195 0.00434 0.00000 -0.00131 -0.00140 2.63054 R5 2.03328 0.00015 0.00000 0.00074 0.00074 2.03402 R6 5.84498 0.00330 0.00000 -0.01910 -0.01885 5.82613 R7 2.03412 0.00011 0.00000 0.00113 0.00113 2.03525 R8 2.03040 0.00003 0.00000 0.00246 0.00246 2.03286 R9 2.60714 0.00103 0.00000 0.00656 0.00646 2.61360 R10 2.02937 -0.00002 0.00000 0.00140 0.00140 2.03076 R11 2.03292 -0.00004 0.00000 0.00083 0.00083 2.03376 R12 2.63027 0.00472 0.00000 0.00121 0.00099 2.63127 R13 2.03263 0.00007 0.00000 -0.00015 -0.00015 2.03248 R14 2.02745 0.00018 0.00000 0.00235 0.00235 2.02980 R15 2.03251 -0.00005 0.00000 0.00100 0.00100 2.03351 R16 6.14871 -0.01155 0.00000 -0.16938 -0.16935 5.97936 A1 2.06117 0.00387 0.00000 0.00160 0.00179 2.06296 A2 2.08275 -0.00085 0.00000 -0.00759 -0.00830 2.07445 A3 2.00206 -0.00097 0.00000 -0.01811 -0.01844 1.98362 A4 2.10689 0.00120 0.00000 -0.00361 -0.00390 2.10299 A5 2.05555 0.00004 0.00000 -0.00140 -0.00143 2.05412 A6 2.05638 -0.00066 0.00000 -0.00366 -0.00370 2.05268 A7 1.05138 -0.00298 0.00000 -0.02789 -0.02766 1.02372 A8 2.07994 0.00122 0.00000 0.00527 0.00523 2.08516 A9 2.07903 -0.00067 0.00000 -0.00629 -0.00596 2.07307 A10 2.45486 0.00038 0.00000 0.00438 0.00413 2.45900 A11 1.68713 0.00137 0.00000 0.04007 0.03961 1.72674 A12 1.96900 -0.00036 0.00000 -0.01654 -0.01709 1.95191 A13 1.00691 -0.00476 0.00000 -0.01374 -0.01359 0.99331 A14 1.68476 0.00029 0.00000 0.03416 0.03396 1.71873 A15 2.46266 0.00087 0.00000 -0.00144 -0.00161 2.46106 A16 2.07145 -0.00016 0.00000 -0.00405 -0.00404 2.06741 A17 2.08065 0.00297 0.00000 -0.00051 -0.00063 2.08001 A18 1.98750 -0.00079 0.00000 -0.01298 -0.01331 1.97419 A19 2.11715 -0.00090 0.00000 -0.01082 -0.01117 2.10598 A20 2.07134 0.00023 0.00000 0.00386 0.00401 2.07535 A21 2.05727 0.00031 0.00000 0.00617 0.00634 2.06361 A22 2.09099 -0.00085 0.00000 -0.01173 -0.01210 2.07889 A23 2.04763 0.00120 0.00000 0.00039 0.00038 2.04801 A24 2.01876 -0.00104 0.00000 -0.01709 -0.01799 2.00076 A25 0.99389 -0.00458 0.00000 0.00433 0.00413 0.99802 A26 2.45326 -0.00086 0.00000 -0.02132 -0.02128 2.43197 A27 1.68995 0.00150 0.00000 0.04882 0.04925 1.73919 A28 0.98962 0.00055 0.00000 -0.00783 -0.00796 0.98165 A29 1.67557 0.00155 0.00000 0.03876 0.03868 1.71424 A30 2.45140 -0.00099 0.00000 0.00297 0.00280 2.45419 D1 3.07881 -0.00157 0.00000 -0.02498 -0.02519 3.05362 D2 0.32306 -0.00306 0.00000 0.00071 0.00059 0.32365 D3 -0.62972 0.00198 0.00000 -0.07604 -0.07591 -0.70563 D4 2.89772 0.00048 0.00000 -0.05036 -0.05013 2.84758 D5 -0.76888 -0.00178 0.00000 0.03099 0.03113 -0.73774 D6 -3.11651 -0.00127 0.00000 0.03334 0.03344 -3.08306 D7 0.63570 -0.00148 0.00000 0.07000 0.06993 0.70563 D8 1.98670 -0.00014 0.00000 0.00577 0.00586 1.99256 D9 -0.36093 0.00038 0.00000 0.00813 0.00817 -0.35276 D10 -2.89191 0.00017 0.00000 0.04479 0.04466 -2.84725 D11 3.12298 -0.00013 0.00000 0.00861 0.00859 3.13157 D12 -1.06668 0.00059 0.00000 -0.01576 -0.01594 -1.08262 D13 1.41593 0.00090 0.00000 0.02478 0.02470 1.44062 D14 -1.40011 -0.00167 0.00000 -0.01599 -0.01598 -1.41609 D15 0.69342 -0.00095 0.00000 -0.04035 -0.04051 0.65291 D16 -3.10716 -0.00064 0.00000 0.00018 0.00012 -3.10704 D17 1.03140 0.00089 0.00000 0.03429 0.03458 1.06597 D18 3.12492 0.00160 0.00000 0.00992 0.01005 3.13497 D19 -0.67566 0.00192 0.00000 0.05046 0.05068 -0.62497 D20 0.80432 -0.00220 0.00000 -0.01176 -0.01180 0.79252 D21 -2.04058 -0.00088 0.00000 -0.00978 -0.00979 -2.05037 D22 -0.57264 0.00052 0.00000 -0.05208 -0.05203 -0.62467 D23 2.86565 0.00184 0.00000 -0.05010 -0.05002 2.81563 D24 -3.13075 -0.00293 0.00000 -0.01554 -0.01558 3.13685 D25 0.30753 -0.00161 0.00000 -0.01356 -0.01357 0.29396 D26 0.55239 0.00232 0.00000 0.07533 0.07506 0.62745 D27 -3.12916 0.00067 0.00000 0.01423 0.01452 -3.11464 D28 -2.88359 0.00100 0.00000 0.07302 0.07270 -2.81089 D29 -0.28196 -0.00065 0.00000 0.01192 0.01216 -0.26979 D30 0.73666 0.00148 0.00000 0.00071 0.00049 0.73715 D31 -2.01909 -0.00001 0.00000 0.02639 0.02627 -1.99282 D32 -3.11913 -0.00070 0.00000 0.02158 0.02135 -3.09779 D33 1.03597 0.00160 0.00000 0.06123 0.06115 1.09711 D34 -1.48137 0.00252 0.00000 0.01136 0.01098 -1.47039 D35 1.49975 -0.00228 0.00000 0.00240 0.00250 1.50225 D36 -0.62834 0.00001 0.00000 0.04204 0.04230 -0.58604 D37 3.13752 0.00094 0.00000 -0.00783 -0.00787 3.12965 D38 -1.01229 -0.00163 0.00000 -0.02222 -0.02214 -1.03442 D39 -3.14037 0.00066 0.00000 0.01743 0.01766 -3.12271 D40 0.62548 0.00159 0.00000 -0.03244 -0.03250 0.59298 D41 -0.78422 -0.00096 0.00000 0.01700 0.01713 -0.76709 D42 2.06299 -0.00229 0.00000 0.01469 0.01477 2.07776 Item Value Threshold Converged? Maximum Force 0.011548 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.166939 0.001800 NO RMS Displacement 0.034971 0.001200 NO Predicted change in Energy=-2.566146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092961 0.725293 -1.083505 2 6 0 -0.022376 1.237004 -0.433914 3 6 0 -0.193468 1.044122 0.934024 4 6 0 0.801402 -1.230261 -0.894264 5 6 0 0.629724 -1.378591 0.470060 6 6 0 -0.519821 -0.904736 1.096801 7 1 0 1.148017 0.824067 -2.153753 8 1 0 -0.901740 1.427495 -1.024659 9 1 0 1.486282 -1.603241 1.080494 10 1 0 -1.459409 -0.964723 0.579778 11 1 0 -0.586543 -1.025752 2.163976 12 1 0 2.048413 0.781869 -0.595747 13 1 0 -1.090631 1.400838 1.411312 14 1 0 0.663012 1.126194 1.579720 15 1 0 -0.060871 -1.310665 -1.530548 16 1 0 1.701232 -1.601574 -1.353260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388450 0.000000 3 C 2.413912 1.392024 0.000000 4 C 1.986205 2.641577 3.083054 0.000000 5 C 2.656027 2.843192 2.600470 1.383060 0.000000 6 C 3.164142 2.679103 1.982688 2.411625 1.392407 7 H 1.076205 2.120891 3.373777 2.434485 3.464783 8 H 2.115510 1.076359 2.117797 3.159330 3.528978 9 H 3.203071 3.554782 3.138717 2.123168 1.075541 10 H 3.483857 2.817843 2.400740 2.711933 2.132558 11 H 4.053766 3.491043 2.439604 3.364676 2.114983 12 H 1.074243 2.126383 2.726721 2.385962 2.795748 13 H 3.383570 2.138427 1.077010 3.977204 3.401588 14 H 2.727333 2.129967 1.075741 3.419449 2.739781 15 H 2.382499 2.773933 3.411263 1.074634 2.117537 16 H 2.420139 3.445801 3.977595 1.076217 2.126580 6 7 8 9 10 6 C 0.000000 7 H 4.041849 0.000000 8 H 3.175808 2.416709 0.000000 9 H 2.124293 4.057906 4.395416 0.000000 10 H 1.074122 4.179789 2.933926 3.055408 0.000000 11 H 1.076085 5.007325 4.035488 2.409155 1.809779 12 H 3.507874 1.799966 3.050280 2.968926 4.091120 13 H 2.395916 4.248987 2.443429 3.971701 2.534428 14 H 2.399371 3.776947 3.053199 2.894273 3.142688 15 H 2.697846 2.531181 2.908695 3.049069 2.555203 16 H 3.379564 2.613536 4.007331 2.443228 3.759238 11 12 13 14 15 11 H 0.000000 12 H 4.222150 0.000000 13 H 2.590163 3.776904 0.000000 14 H 2.556093 2.602029 1.782990 0.000000 15 H 3.742594 3.114744 4.131245 4.016971 0.000000 16 H 4.235142 2.524908 4.944879 4.137752 1.794733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439777 0.606740 -0.240988 2 6 0 1.239384 -0.669346 0.268168 3 6 0 0.251195 -1.494168 -0.261815 4 6 0 -0.264231 1.502442 0.247974 5 6 0 -1.215438 0.653103 -0.287453 6 6 0 -1.438913 -0.603650 0.268808 7 1 0 2.156386 1.242960 0.248822 8 1 0 1.561536 -0.861666 1.277019 9 1 0 -1.580480 0.841850 -1.281389 10 1 0 -1.368593 -0.723714 1.333879 11 1 0 -2.173489 -1.230673 -0.205743 12 1 0 1.387096 0.755135 -1.303627 13 1 0 0.073454 -2.459830 0.180741 14 1 0 0.106234 -1.509676 -1.327631 15 1 0 -0.124632 1.508147 1.313486 16 1 0 -0.108157 2.466735 -0.203717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6038399 4.1232324 2.5091084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.8070972080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.617865178 A.U. after 14 cycles Convg = 0.7521D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176920 0.005237065 -0.000096034 2 6 -0.006221629 -0.001138429 -0.000402632 3 6 -0.003453072 0.006445243 0.006322552 4 6 0.002361279 -0.004499334 -0.004996145 5 6 -0.002451459 -0.011209980 0.002834521 6 6 0.010091850 0.000842796 -0.000620656 7 1 0.000891256 -0.000151391 -0.000220646 8 1 0.000094066 0.000472624 -0.000054219 9 1 0.000683491 0.002388208 -0.000278232 10 1 -0.000015512 0.002096773 0.000009076 11 1 -0.002638255 0.001102118 0.000189029 12 1 0.000297538 -0.002119944 0.000509258 13 1 -0.000602074 0.002455666 -0.002636617 14 1 0.000927513 -0.003423817 -0.001043100 15 1 -0.000254828 0.001974394 -0.000328735 16 1 0.000466757 -0.000471991 0.000812580 ------------------------------------------------------------------- Cartesian Forces: Max 0.011209980 RMS 0.003264359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008443642 RMS 0.001698705 Search for a saddle point. Step number 15 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 15 Eigenvalues --- -0.15063 0.00043 0.00616 0.00739 0.01301 Eigenvalues --- 0.01504 0.01647 0.01814 0.02043 0.02069 Eigenvalues --- 0.02164 0.02218 0.02430 0.02577 0.03711 Eigenvalues --- 0.04622 0.05503 0.06304 0.06969 0.07408 Eigenvalues --- 0.07564 0.07710 0.07883 0.11317 0.13503 Eigenvalues --- 0.13891 0.14129 0.22528 0.37889 0.37955 Eigenvalues --- 0.38168 0.38211 0.38668 0.38676 0.38761 Eigenvalues --- 0.38769 0.38803 0.38884 0.44040 0.45402 Eigenvalues --- 0.53171 0.605421000.000001000.000001000.00000 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: A25 A28 A13 A7 D20 1 0.28829 -0.27850 0.26407 -0.25746 0.19034 D6 D24 D21 D9 D37 1 0.17903 0.17041 0.16748 0.16341 -0.16126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03100 0.13889 -0.00313 -0.15063 2 R2 0.00170 0.00148 0.00047 0.00043 3 R3 0.00138 -0.00468 -0.00047 0.00616 4 R4 -0.03172 -0.15846 -0.00050 0.00739 5 R5 -0.00001 -0.00038 -0.00112 0.01301 6 R6 0.65417 0.02667 0.00080 0.01504 7 R7 -0.00175 -0.00127 0.00144 0.01647 8 R8 -0.00147 0.00347 0.00076 0.01814 9 R9 -0.03362 0.14399 -0.00076 0.02043 10 R10 -0.00148 -0.00459 -0.00023 0.02069 11 R11 -0.00175 0.00037 -0.00090 0.02164 12 R12 0.03390 -0.13893 0.00008 0.02218 13 R13 -0.00001 -0.00026 -0.00319 0.02430 14 R14 0.00138 0.00370 -0.00307 0.02577 15 R15 0.00169 -0.00085 -0.00060 0.03711 16 R16 -0.66463 0.02018 0.00637 0.04622 17 A1 0.00028 -0.12970 0.00020 0.05503 18 A2 -0.01764 -0.01092 0.00112 0.06304 19 A3 -0.01642 0.01969 -0.00047 0.06969 20 A4 0.00035 -0.01977 0.00046 0.07408 21 A5 0.00993 -0.01870 0.00057 0.07564 22 A6 -0.01118 0.03413 -0.00066 0.07710 23 A7 -0.07258 -0.25746 -0.00032 0.07883 24 A8 0.00243 0.13040 0.00015 0.11317 25 A9 0.01684 0.00851 -0.00011 0.13503 26 A10 0.01826 0.05507 -0.00986 0.13891 27 A11 -0.01042 -0.00939 -0.00600 0.14129 28 A12 0.01604 -0.01276 -0.00286 0.22528 29 A13 -0.07452 0.26407 0.00083 0.37889 30 A14 -0.00998 0.03121 -0.00004 0.37955 31 A15 0.01737 -0.08773 -0.00005 0.38168 32 A16 0.01447 -0.00524 -0.00002 0.38211 33 A17 0.00488 -0.12994 0.00008 0.38668 34 A18 0.01507 0.01650 0.00004 0.38676 35 A19 -0.00024 0.00797 0.00005 0.38761 36 A20 -0.00644 -0.02763 0.00005 0.38769 37 A21 0.00628 0.02460 0.00053 0.38803 38 A22 -0.01467 0.00434 0.00077 0.38884 39 A23 -0.00352 0.13209 0.00396 0.44040 40 A24 -0.01524 -0.01930 0.00044 0.45402 41 A25 0.07079 0.28829 -0.00359 0.53171 42 A26 -0.01528 -0.07618 0.00158 0.60542 43 A27 0.01048 0.00774 0.000001000.00000 44 A28 0.07174 -0.27850 0.000001000.00000 45 A29 0.00964 -0.00098 0.000001000.00000 46 A30 -0.01428 0.06111 0.000001000.00000 47 D1 0.04894 0.14869 0.000001000.00000 48 D2 0.05390 0.15224 0.000001000.00000 49 D3 -0.01424 -0.05087 0.000001000.00000 50 D4 -0.00927 -0.04731 0.000001000.00000 51 D5 0.06364 0.15527 0.000001000.00000 52 D6 0.05681 0.17903 0.000001000.00000 53 D7 -0.00760 -0.02570 0.000001000.00000 54 D8 0.06350 0.13965 0.000001000.00000 55 D9 0.05667 0.16341 0.000001000.00000 56 D10 -0.00774 -0.04132 0.000001000.00000 57 D11 -0.00045 0.10916 0.000001000.00000 58 D12 0.03738 0.03342 0.000001000.00000 59 D13 0.08708 -0.02635 0.000001000.00000 60 D14 -0.08717 0.00506 0.000001000.00000 61 D15 -0.04934 -0.07069 0.000001000.00000 62 D16 0.00036 -0.13045 0.000001000.00000 63 D17 -0.03754 0.05480 0.000001000.00000 64 D18 0.00029 -0.02094 0.000001000.00000 65 D19 0.04999 -0.08071 0.000001000.00000 66 D20 -0.06498 0.19034 0.000001000.00000 67 D21 -0.06450 0.16748 0.000001000.00000 68 D22 0.00771 -0.02740 0.000001000.00000 69 D23 0.00819 -0.05027 0.000001000.00000 70 D24 -0.05661 0.17041 0.000001000.00000 71 D25 -0.05613 0.14755 0.000001000.00000 72 D26 0.01304 -0.05480 0.000001000.00000 73 D27 -0.05002 0.14261 0.000001000.00000 74 D28 0.01045 -0.04080 0.000001000.00000 75 D29 -0.05262 0.15662 0.000001000.00000 76 D30 0.05784 0.15157 0.000001000.00000 77 D31 0.06281 0.15513 0.000001000.00000 78 D32 -0.00065 0.12804 0.000001000.00000 79 D33 0.03926 0.06241 0.000001000.00000 80 D34 0.08680 -0.01510 0.000001000.00000 81 D35 -0.08681 -0.01812 0.000001000.00000 82 D36 -0.04690 -0.08375 0.000001000.00000 83 D37 0.00064 -0.16126 0.000001000.00000 84 D38 -0.03937 0.06582 0.000001000.00000 85 D39 0.00054 0.00019 0.000001000.00000 86 D40 0.04808 -0.07732 0.000001000.00000 87 D41 -0.06082 0.14060 0.000001000.00000 88 D42 -0.06342 0.15460 0.000001000.00000 RFO step: Lambda0=6.504331291D-05 Lambda=-3.02919038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02975706 RMS(Int)= 0.00063656 Iteration 2 RMS(Cart)= 0.00056663 RMS(Int)= 0.00030886 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00030886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62379 0.00168 0.00000 0.00535 0.00549 2.62928 R2 2.03373 0.00025 0.00000 -0.00057 -0.00057 2.03316 R3 2.03002 0.00038 0.00000 0.00001 0.00001 2.03003 R4 2.63054 -0.00143 0.00000 -0.00838 -0.00829 2.62226 R5 2.03402 0.00004 0.00000 -0.00073 -0.00073 2.03329 R6 5.82613 0.00844 0.00000 0.14663 0.14629 5.97242 R7 2.03525 0.00015 0.00000 -0.00178 -0.00178 2.03348 R8 2.03286 -0.00015 0.00000 -0.00292 -0.00292 2.02994 R9 2.61360 0.00059 0.00000 0.01395 0.01405 2.62766 R10 2.03076 0.00025 0.00000 -0.00056 -0.00056 2.03020 R11 2.03376 0.00021 0.00000 -0.00051 -0.00051 2.03325 R12 2.63127 -0.00288 0.00000 -0.00728 -0.00715 2.62412 R13 2.03248 -0.00011 0.00000 0.00016 0.00016 2.03264 R14 2.02980 -0.00011 0.00000 0.00006 0.00006 2.02986 R15 2.03351 0.00023 0.00000 -0.00017 -0.00017 2.03334 R16 5.97936 0.00070 0.00000 -0.05668 -0.05655 5.92282 A1 2.06296 -0.00087 0.00000 0.01186 0.01110 2.07405 A2 2.07445 0.00062 0.00000 -0.00339 -0.00309 2.07136 A3 1.98362 0.00033 0.00000 0.00233 0.00239 1.98601 A4 2.10299 0.00005 0.00000 -0.00303 -0.00319 2.09980 A5 2.05412 0.00033 0.00000 0.00964 0.00921 2.06333 A6 2.05268 -0.00018 0.00000 0.00966 0.00940 2.06208 A7 1.02372 0.00261 0.00000 -0.01752 -0.01744 1.00628 A8 2.08516 -0.00256 0.00000 -0.00349 -0.00386 2.08130 A9 2.07307 0.00015 0.00000 0.00739 0.00618 2.07925 A10 2.45900 0.00057 0.00000 -0.00766 -0.00783 2.45117 A11 1.72674 -0.00270 0.00000 -0.03960 -0.03933 1.68741 A12 1.95191 0.00203 0.00000 0.03655 0.03598 1.98789 A13 0.99331 0.00194 0.00000 0.01277 0.01249 1.00580 A14 1.71873 -0.00253 0.00000 -0.01828 -0.01839 1.70033 A15 2.46106 0.00134 0.00000 -0.00340 -0.00332 2.45773 A16 2.06741 0.00072 0.00000 0.00446 0.00455 2.07196 A17 2.08001 -0.00171 0.00000 -0.00270 -0.00255 2.07747 A18 1.97419 0.00091 0.00000 0.00877 0.00852 1.98272 A19 2.10598 -0.00105 0.00000 -0.00224 -0.00230 2.10368 A20 2.07535 0.00021 0.00000 -0.01038 -0.01079 2.06456 A21 2.06361 0.00020 0.00000 0.00009 -0.00047 2.06314 A22 2.07889 -0.00009 0.00000 -0.00207 -0.00217 2.07672 A23 2.04801 -0.00154 0.00000 0.02649 0.02674 2.07475 A24 2.00076 0.00054 0.00000 -0.01001 -0.01065 1.99011 A25 0.99802 0.00147 0.00000 0.02350 0.02349 1.02151 A26 2.43197 0.00111 0.00000 0.02331 0.02270 2.45467 A27 1.73919 -0.00192 0.00000 -0.04682 -0.04683 1.69236 A28 0.98165 0.00477 0.00000 0.01959 0.02020 1.00186 A29 1.71424 -0.00238 0.00000 -0.01164 -0.01213 1.70211 A30 2.45419 0.00058 0.00000 -0.00885 -0.00999 2.44420 D1 3.05362 0.00047 0.00000 0.04705 0.04753 3.10115 D2 0.32365 -0.00003 0.00000 0.00129 0.00159 0.32524 D3 -0.70563 0.00072 0.00000 0.06630 0.06643 -0.63920 D4 2.84758 0.00022 0.00000 0.02054 0.02050 2.86808 D5 -0.73774 0.00043 0.00000 -0.01337 -0.01318 -0.75092 D6 -3.08306 -0.00151 0.00000 -0.00191 -0.00191 -3.08498 D7 0.70563 -0.00162 0.00000 -0.08218 -0.08230 0.62333 D8 1.99256 0.00105 0.00000 0.03236 0.03268 2.02524 D9 -0.35276 -0.00090 0.00000 0.04382 0.04395 -0.30882 D10 -2.84725 -0.00100 0.00000 -0.03645 -0.03644 -2.88369 D11 3.13157 -0.00032 0.00000 -0.00055 -0.00052 3.13105 D12 -1.08262 0.00187 0.00000 0.01455 0.01460 -1.06802 D13 1.44062 0.00096 0.00000 -0.01264 -0.01241 1.42821 D14 -1.41609 -0.00175 0.00000 -0.02317 -0.02327 -1.43936 D15 0.65291 0.00043 0.00000 -0.00807 -0.00814 0.64477 D16 -3.10704 -0.00048 0.00000 -0.03527 -0.03515 3.14100 D17 1.06597 -0.00174 0.00000 -0.03595 -0.03626 1.02972 D18 3.13497 0.00044 0.00000 -0.02085 -0.02113 3.11384 D19 -0.62497 -0.00047 0.00000 -0.04804 -0.04814 -0.67312 D20 0.79252 -0.00397 0.00000 -0.02191 -0.02204 0.77047 D21 -2.05037 -0.00159 0.00000 0.02574 0.02547 -2.02490 D22 -0.62467 -0.00127 0.00000 -0.00205 -0.00189 -0.62656 D23 2.81563 0.00112 0.00000 0.04560 0.04562 2.86125 D24 3.13685 -0.00145 0.00000 -0.02317 -0.02324 3.11361 D25 0.29396 0.00093 0.00000 0.02448 0.02427 0.31824 D26 0.62745 0.00160 0.00000 -0.00670 -0.00666 0.62079 D27 -3.11464 -0.00012 0.00000 0.01508 0.01486 -3.09978 D28 -2.81089 -0.00077 0.00000 -0.05578 -0.05586 -2.86675 D29 -0.26979 -0.00249 0.00000 -0.03401 -0.03434 -0.30413 D30 0.73715 -0.00139 0.00000 0.02053 0.02079 0.75793 D31 -1.99282 -0.00189 0.00000 -0.02524 -0.02515 -2.01797 D32 -3.09779 -0.00169 0.00000 -0.03649 -0.03616 -3.13394 D33 1.09711 -0.00219 0.00000 -0.03776 -0.03738 1.05973 D34 -1.47039 0.00101 0.00000 0.03666 0.03686 -1.43352 D35 1.50225 -0.00131 0.00000 -0.06946 -0.06965 1.43260 D36 -0.58604 -0.00181 0.00000 -0.07073 -0.07088 -0.65692 D37 3.12965 0.00138 0.00000 0.00368 0.00337 3.13302 D38 -1.03442 0.00007 0.00000 -0.01416 -0.01423 -1.04865 D39 -3.12271 -0.00043 0.00000 -0.01543 -0.01545 -3.13816 D40 0.59298 0.00276 0.00000 0.05899 0.05879 0.65177 D41 -0.76709 0.00156 0.00000 -0.00560 -0.00539 -0.77248 D42 2.07776 -0.00081 0.00000 -0.05469 -0.05460 2.02317 Item Value Threshold Converged? Maximum Force 0.008444 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.099297 0.001800 NO RMS Displacement 0.029805 0.001200 NO Predicted change in Energy=-1.617384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081961 0.724577 -1.061291 2 6 0 -0.044200 1.244224 -0.430736 3 6 0 -0.213788 1.090951 0.937945 4 6 0 0.800475 -1.260656 -0.914016 5 6 0 0.642041 -1.409982 0.459329 6 6 0 -0.489382 -0.917948 1.096560 7 1 0 1.171208 0.824083 -2.128859 8 1 0 -0.913916 1.449071 -1.030188 9 1 0 1.515840 -1.606895 1.054872 10 1 0 -1.433021 -0.955925 0.584787 11 1 0 -0.566610 -1.013544 2.165516 12 1 0 2.022559 0.753954 -0.543201 13 1 0 -1.115654 1.453199 1.399832 14 1 0 0.647620 1.125777 1.578773 15 1 0 -0.067482 -1.325539 -1.543808 16 1 0 1.698533 -1.628007 -1.378999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391356 0.000000 3 C 2.410423 1.387639 0.000000 4 C 2.010492 2.687277 3.160466 0.000000 5 C 2.657473 2.882352 2.686295 1.390496 0.000000 6 C 3.134219 2.684364 2.033909 2.413213 1.388624 7 H 1.075903 2.130106 3.375606 2.441193 3.459738 8 H 2.123531 1.075970 2.119428 3.208622 3.579644 9 H 3.178389 3.573462 3.206814 2.123240 1.075625 10 H 3.443660 2.792985 2.408516 2.706986 2.127860 11 H 4.018847 3.480079 2.461770 3.378387 2.128161 12 H 1.074246 2.127088 2.703444 2.385299 2.755634 13 H 3.378983 2.131353 1.076069 4.048512 3.488817 14 H 2.705467 2.128561 1.074196 3.454334 2.771870 15 H 2.399379 2.800563 3.466977 1.074335 2.126761 16 H 2.452703 3.490849 4.051905 1.075948 2.131469 6 7 8 9 10 6 C 0.000000 7 H 4.024370 0.000000 8 H 3.210306 2.438325 0.000000 9 H 2.120684 4.020518 4.426072 0.000000 10 H 1.074154 4.161046 2.943063 3.056226 0.000000 11 H 1.075997 4.983827 4.049397 2.433555 1.803522 12 H 3.434228 1.801118 3.056669 2.895550 4.017098 13 H 2.471139 4.251727 2.438383 4.050670 2.562986 14 H 2.387910 3.756553 3.057709 2.914751 3.106534 15 H 2.704750 2.549022 2.945967 3.056011 2.555823 16 H 3.379282 2.617844 4.051539 2.440809 3.756964 11 12 13 14 15 11 H 0.000000 12 H 4.143065 0.000000 13 H 2.640557 3.756687 0.000000 14 H 2.528896 2.555677 1.802320 0.000000 15 H 3.755736 3.113483 4.181515 4.033712 0.000000 16 H 4.251120 2.545052 5.013519 4.175663 1.799293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812960 -1.307725 -0.258246 2 6 0 -1.409839 -0.169644 0.275024 3 6 0 -1.126745 1.082180 -0.252550 4 6 0 1.117016 -1.084080 0.258719 5 6 0 1.398323 0.165998 -0.281325 6 6 0 0.828626 1.311838 0.257909 7 1 0 -1.020081 -2.262184 0.193059 8 1 0 -1.801460 -0.221966 1.275827 9 1 0 1.782265 0.213052 -1.284991 10 1 0 0.675485 1.366882 1.319665 11 1 0 1.033743 2.261306 -0.204916 12 1 0 -0.651066 -1.356007 -1.319124 13 1 0 -1.556642 1.955530 0.206114 14 1 0 -0.967302 1.180014 -1.310332 15 1 0 0.987477 -1.169826 1.321764 16 1 0 1.551046 -1.958209 -0.194250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928264 4.0255136 2.4696408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.6883299421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.619277775 A.U. after 14 cycles Convg = 0.2376D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232960 -0.002251919 -0.002216878 2 6 -0.001809087 -0.001965789 0.002089410 3 6 0.000718650 0.001611532 -0.001241125 4 6 0.000125529 0.003293641 -0.000569215 5 6 -0.003314973 -0.000584408 0.002891082 6 6 0.002134044 -0.003694707 -0.000143059 7 1 0.000407377 0.000818922 -0.000117751 8 1 0.000214135 0.000190707 -0.000041347 9 1 0.000253260 0.000281593 -0.000038302 10 1 0.000135521 0.000938520 -0.000099059 11 1 -0.000349387 0.000035119 -0.000069170 12 1 0.000203582 0.000292889 -0.000207963 13 1 0.000058699 -0.000180339 -0.000146550 14 1 -0.000051473 0.000439997 -0.000266367 15 1 -0.000245531 0.000639409 -0.000048523 16 1 0.000286693 0.000134833 0.000224818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003694707 RMS 0.001290984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003453472 RMS 0.000879839 Search for a saddle point. Step number 16 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 15 16 Eigenvalues --- -0.15743 0.00582 0.00748 0.00931 0.01384 Eigenvalues --- 0.01514 0.01667 0.01908 0.01931 0.02088 Eigenvalues --- 0.02200 0.02275 0.02522 0.03291 0.03780 Eigenvalues --- 0.04979 0.05543 0.06391 0.06979 0.07496 Eigenvalues --- 0.07562 0.07778 0.08358 0.11346 0.13647 Eigenvalues --- 0.13909 0.14870 0.22754 0.37891 0.37956 Eigenvalues --- 0.38169 0.38211 0.38669 0.38676 0.38762 Eigenvalues --- 0.38771 0.38804 0.38893 0.44122 0.45403 Eigenvalues --- 0.53490 0.605771000.000001000.000001000.00000 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: A25 A13 A7 A28 D6 1 0.29758 0.26379 -0.25880 -0.25801 0.19373 D9 D5 D21 D8 D20 1 0.18878 0.16843 0.16580 0.16347 0.16241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03184 0.13948 0.00595 -0.15743 2 R2 0.00173 0.00184 -0.00032 0.00582 3 R3 0.00145 -0.00377 -0.00010 0.00748 4 R4 -0.03226 -0.15613 -0.00075 0.00931 5 R5 0.00000 -0.00069 0.00107 0.01384 6 R6 0.66019 0.08042 -0.00011 0.01514 7 R7 -0.00172 -0.00181 -0.00080 0.01667 8 R8 -0.00142 0.00248 -0.00051 0.01908 9 R9 -0.03280 0.15189 -0.00067 0.01931 10 R10 -0.00142 -0.00401 0.00018 0.02088 11 R11 -0.00171 0.00057 -0.00014 0.02200 12 R12 0.03306 -0.14075 -0.00067 0.02275 13 R13 0.00000 -0.00009 -0.00046 0.02522 14 R14 0.00145 0.00433 0.00197 0.03291 15 R15 0.00173 -0.00045 0.00070 0.03780 16 R16 -0.65735 -0.05772 -0.00105 0.04979 17 A1 -0.00246 -0.12545 -0.00044 0.05543 18 A2 -0.01483 -0.00893 -0.00061 0.06391 19 A3 -0.01603 0.01202 0.00025 0.06979 20 A4 0.00003 -0.01946 0.00069 0.07496 21 A5 0.00896 -0.01748 -0.00008 0.07562 22 A6 -0.00880 0.03644 0.00006 0.07778 23 A7 -0.07264 -0.25880 0.00316 0.08358 24 A8 0.00128 0.12264 -0.00068 0.11346 25 A9 0.01423 -0.00228 -0.00009 0.13647 26 A10 0.01703 0.05040 -0.00051 0.13909 27 A11 -0.00835 -0.01543 0.00013 0.14870 28 A12 0.01578 -0.00288 0.00132 0.22754 29 A13 -0.07339 0.26379 0.00034 0.37891 30 A14 -0.00920 0.03075 -0.00022 0.37956 31 A15 0.01684 -0.08739 -0.00008 0.38169 32 A16 0.01488 -0.00333 0.00014 0.38211 33 A17 0.00289 -0.12896 -0.00022 0.38669 34 A18 0.01563 0.01624 0.00007 0.38676 35 A19 -0.00031 0.00090 -0.00015 0.38762 36 A20 -0.00787 -0.02988 0.00027 0.38771 37 A21 0.00834 0.02636 0.00011 0.38804 38 A22 -0.01429 -0.00295 -0.00010 0.38893 39 A23 -0.00248 0.13423 0.00225 0.44122 40 A24 -0.01545 -0.02980 -0.00123 0.45403 41 A25 0.07332 0.29758 -0.00010 0.53490 42 A26 -0.01753 -0.06508 0.00167 0.60577 43 A27 0.00946 -0.00313 0.000001000.00000 44 A28 0.07419 -0.25801 0.000001000.00000 45 A29 0.00898 0.00573 0.000001000.00000 46 A30 -0.01739 0.06195 0.000001000.00000 47 D1 0.05477 0.16239 0.000001000.00000 48 D2 0.05599 0.15629 0.000001000.00000 49 D3 -0.00984 -0.05108 0.000001000.00000 50 D4 -0.00863 -0.05718 0.000001000.00000 51 D5 0.06076 0.16843 0.000001000.00000 52 D6 0.05313 0.19373 0.000001000.00000 53 D7 -0.01190 -0.03072 0.000001000.00000 54 D8 0.06319 0.16347 0.000001000.00000 55 D9 0.05555 0.18878 0.000001000.00000 56 D10 -0.00947 -0.03567 0.000001000.00000 57 D11 0.00045 0.10707 0.000001000.00000 58 D12 0.03961 0.02813 0.000001000.00000 59 D13 0.08835 -0.02567 0.000001000.00000 60 D14 -0.08765 -0.00860 0.000001000.00000 61 D15 -0.04848 -0.08755 0.000001000.00000 62 D16 0.00026 -0.14135 0.000001000.00000 63 D17 -0.03940 0.03856 0.000001000.00000 64 D18 -0.00023 -0.04039 0.000001000.00000 65 D19 0.04851 -0.09419 0.000001000.00000 66 D20 -0.06092 0.16241 0.000001000.00000 67 D21 -0.06308 0.16580 0.000001000.00000 68 D22 0.01159 -0.05792 0.000001000.00000 69 D23 0.00943 -0.05453 0.000001000.00000 70 D24 -0.05334 0.14392 0.000001000.00000 71 D25 -0.05550 0.14731 0.000001000.00000 72 D26 0.01012 -0.02660 0.000001000.00000 73 D27 -0.05468 0.15213 0.000001000.00000 74 D28 0.00914 -0.04088 0.000001000.00000 75 D29 -0.05566 0.13785 0.000001000.00000 76 D30 0.06213 0.14834 0.000001000.00000 77 D31 0.06335 0.14224 0.000001000.00000 78 D32 -0.00024 0.10903 0.000001000.00000 79 D33 0.03873 0.06142 0.000001000.00000 80 D34 0.08732 0.00876 0.000001000.00000 81 D35 -0.08768 -0.05417 0.000001000.00000 82 D36 -0.04872 -0.10178 0.000001000.00000 83 D37 -0.00012 -0.15445 0.000001000.00000 84 D38 -0.03897 0.03918 0.000001000.00000 85 D39 -0.00001 -0.00843 0.000001000.00000 86 D40 0.04859 -0.06110 0.000001000.00000 87 D41 -0.06312 0.13819 0.000001000.00000 88 D42 -0.06411 0.12391 0.000001000.00000 RFO step: Lambda0=2.247464969D-04 Lambda=-5.77841426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02553445 RMS(Int)= 0.00047261 Iteration 2 RMS(Cart)= 0.00063828 RMS(Int)= 0.00015776 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00015776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62928 0.00230 0.00000 -0.00185 -0.00167 2.62761 R2 2.03316 0.00023 0.00000 0.00068 0.00068 2.03384 R3 2.03003 0.00009 0.00000 0.00087 0.00087 2.03090 R4 2.62226 -0.00110 0.00000 0.00250 0.00261 2.62487 R5 2.03329 -0.00011 0.00000 0.00027 0.00027 2.03356 R6 5.97242 -0.00169 0.00000 -0.05449 -0.05464 5.91778 R7 2.03348 -0.00017 0.00000 -0.00023 -0.00023 2.03324 R8 2.02994 -0.00019 0.00000 -0.00015 -0.00015 2.02978 R9 2.62766 0.00167 0.00000 -0.00083 -0.00072 2.62694 R10 2.03020 0.00019 0.00000 -0.00002 -0.00002 2.03018 R11 2.03325 0.00010 0.00000 0.00031 0.00031 2.03356 R12 2.62412 -0.00345 0.00000 -0.00068 -0.00050 2.62362 R13 2.03264 0.00013 0.00000 0.00004 0.00004 2.03267 R14 2.02986 -0.00011 0.00000 -0.00017 -0.00017 2.02969 R15 2.03334 -0.00005 0.00000 0.00007 0.00007 2.03341 R16 5.92282 0.00117 0.00000 0.00671 0.00659 5.92941 A1 2.07405 -0.00073 0.00000 0.00116 0.00129 2.07534 A2 2.07136 0.00032 0.00000 0.00390 0.00397 2.07533 A3 1.98601 -0.00013 0.00000 -0.00408 -0.00427 1.98174 A4 2.09980 0.00114 0.00000 0.02117 0.02154 2.12133 A5 2.06333 -0.00085 0.00000 -0.00847 -0.00880 2.05453 A6 2.06208 -0.00011 0.00000 -0.00498 -0.00531 2.05677 A7 1.00628 -0.00238 0.00000 -0.01480 -0.01489 0.99139 A8 2.08130 0.00134 0.00000 -0.00348 -0.00360 2.07770 A9 2.07925 -0.00025 0.00000 -0.00190 -0.00176 2.07749 A10 2.45117 0.00049 0.00000 -0.00705 -0.00713 2.44403 A11 1.68741 0.00057 0.00000 0.02592 0.02582 1.71323 A12 1.98789 -0.00051 0.00000 -0.00299 -0.00311 1.98478 A13 1.00580 0.00213 0.00000 0.02052 0.02060 1.02640 A14 1.70033 -0.00057 0.00000 -0.02442 -0.02444 1.67589 A15 2.45773 -0.00072 0.00000 0.00792 0.00769 2.46542 A16 2.07196 0.00012 0.00000 -0.00116 -0.00104 2.07092 A17 2.07747 -0.00131 0.00000 -0.00014 -0.00032 2.07715 A18 1.98272 0.00077 0.00000 0.00389 0.00388 1.98660 A19 2.10368 -0.00009 0.00000 -0.02209 -0.02217 2.08151 A20 2.06456 -0.00040 0.00000 0.00444 0.00429 2.06885 A21 2.06314 0.00034 0.00000 0.00869 0.00854 2.07168 A22 2.07672 -0.00021 0.00000 -0.00414 -0.00402 2.07270 A23 2.07475 0.00121 0.00000 0.00548 0.00503 2.07978 A24 1.99011 -0.00036 0.00000 -0.00471 -0.00456 1.98555 A25 1.02151 0.00099 0.00000 -0.03123 -0.03094 0.99057 A26 2.45467 -0.00025 0.00000 0.00881 0.00848 2.46315 A27 1.69236 0.00036 0.00000 0.01368 0.01351 1.70587 A28 1.00186 -0.00166 0.00000 0.02279 0.02281 1.02467 A29 1.70211 -0.00070 0.00000 -0.02402 -0.02402 1.67809 A30 2.44420 0.00128 0.00000 0.01713 0.01687 2.46107 D1 3.10115 0.00121 0.00000 0.01836 0.01840 3.11955 D2 0.32524 0.00068 0.00000 -0.00385 -0.00375 0.32149 D3 -0.63920 0.00019 0.00000 0.01874 0.01874 -0.62047 D4 2.86808 -0.00034 0.00000 -0.00347 -0.00342 2.86466 D5 -0.75092 0.00026 0.00000 -0.03263 -0.03252 -0.78345 D6 -3.08498 0.00053 0.00000 -0.02289 -0.02290 -3.10788 D7 0.62333 -0.00043 0.00000 -0.00590 -0.00595 0.61738 D8 2.02524 0.00064 0.00000 -0.01116 -0.01105 2.01419 D9 -0.30882 0.00091 0.00000 -0.00141 -0.00143 -0.31024 D10 -2.88369 -0.00005 0.00000 0.01557 0.01552 -2.86817 D11 3.13105 0.00047 0.00000 0.00683 0.00704 3.13809 D12 -1.06802 0.00054 0.00000 0.01715 0.01710 -1.05091 D13 1.42821 -0.00016 0.00000 -0.01282 -0.01288 1.41534 D14 -1.43936 -0.00026 0.00000 -0.01233 -0.01215 -1.45150 D15 0.64477 -0.00019 0.00000 -0.00201 -0.00209 0.64268 D16 3.14100 -0.00089 0.00000 -0.03199 -0.03207 3.10893 D17 1.02972 0.00058 0.00000 0.02288 0.02314 1.05285 D18 3.11384 0.00065 0.00000 0.03320 0.03319 -3.13615 D19 -0.67312 -0.00004 0.00000 0.00323 0.00321 -0.66990 D20 0.77047 0.00032 0.00000 -0.04457 -0.04431 0.72616 D21 -2.02490 0.00073 0.00000 -0.01754 -0.01750 -2.04240 D22 -0.62656 -0.00024 0.00000 -0.02593 -0.02579 -0.65236 D23 2.86125 0.00016 0.00000 0.00110 0.00101 2.86226 D24 3.11361 0.00025 0.00000 -0.03184 -0.03160 3.08200 D25 0.31824 0.00066 0.00000 -0.00481 -0.00479 0.31344 D26 0.62079 -0.00013 0.00000 0.02219 0.02217 0.64295 D27 -3.09978 0.00094 0.00000 0.01441 0.01412 -3.08565 D28 -2.86675 -0.00068 0.00000 -0.00563 -0.00552 -2.87227 D29 -0.30413 0.00039 0.00000 -0.01341 -0.01357 -0.31770 D30 0.75793 0.00111 0.00000 0.01366 0.01341 0.77134 D31 -2.01797 0.00057 0.00000 -0.00855 -0.00874 -2.02671 D32 -3.13394 0.00027 0.00000 -0.02907 -0.02940 3.11985 D33 1.05973 -0.00029 0.00000 -0.03510 -0.03517 1.02456 D34 -1.43352 -0.00024 0.00000 -0.00297 -0.00290 -1.43642 D35 1.43260 0.00022 0.00000 0.00859 0.00841 1.44101 D36 -0.65692 -0.00033 0.00000 0.00256 0.00263 -0.65428 D37 3.13302 -0.00029 0.00000 0.03468 0.03491 -3.11526 D38 -1.04865 0.00021 0.00000 -0.02667 -0.02694 -1.07560 D39 -3.13816 -0.00035 0.00000 -0.03270 -0.03272 3.11230 D40 0.65177 -0.00030 0.00000 -0.00058 -0.00045 0.65132 D41 -0.77248 0.00179 0.00000 0.03648 0.03640 -0.73608 D42 2.02317 0.00124 0.00000 0.00865 0.00871 2.03188 Item Value Threshold Converged? Maximum Force 0.003453 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.100179 0.001800 NO RMS Displacement 0.025560 0.001200 NO Predicted change in Energy=-1.837652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093585 0.729056 -1.071529 2 6 0 -0.042953 1.209922 -0.430862 3 6 0 -0.217494 1.071873 0.940218 4 6 0 0.795243 -1.249460 -0.901629 5 6 0 0.639406 -1.432572 0.467535 6 6 0 -0.476825 -0.902431 1.100399 7 1 0 1.175692 0.840680 -2.138835 8 1 0 -0.915601 1.396059 -1.032405 9 1 0 1.509681 -1.657947 1.058162 10 1 0 -1.417134 -0.909480 0.581379 11 1 0 -0.570062 -0.999978 2.167937 12 1 0 2.037902 0.778315 -0.560815 13 1 0 -1.126671 1.430938 1.389806 14 1 0 0.639373 1.140365 1.584276 15 1 0 -0.076477 -1.284363 -1.528570 16 1 0 1.688519 -1.613636 -1.378552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390470 0.000000 3 C 2.425609 1.389022 0.000000 4 C 2.008083 2.640598 3.131553 0.000000 5 C 2.692142 2.873240 2.688857 1.390116 0.000000 6 C 3.137708 2.644814 1.997696 2.397228 1.388358 7 H 1.076264 2.130401 3.387475 2.458477 3.499777 8 H 2.117370 1.076111 2.117473 3.153230 3.559356 9 H 3.225911 3.585043 3.232485 2.125574 1.075645 10 H 3.423539 2.721190 2.343857 2.685054 2.125075 11 H 4.031306 3.451849 2.433961 3.368759 2.131037 12 H 1.074704 2.129114 2.725084 2.402545 2.810927 13 H 3.388266 2.130288 1.075946 4.016088 3.488453 14 H 2.725580 2.128659 1.074115 3.451852 2.804838 15 H 2.373139 2.725352 3.415648 1.074324 2.125768 16 H 2.436475 3.445082 4.027597 1.076114 2.131070 6 7 8 9 10 6 C 0.000000 7 H 4.032603 0.000000 8 H 3.166138 2.430255 0.000000 9 H 2.125745 4.071299 4.424863 0.000000 10 H 1.074064 4.145525 2.858556 3.058393 0.000000 11 H 1.076033 4.998397 4.012802 2.447417 1.800802 12 H 3.450853 1.799289 3.054044 2.972453 4.011301 13 H 2.439399 4.254478 2.431639 4.074500 2.493086 14 H 2.377615 3.773461 3.054561 2.977378 3.071952 15 H 2.686565 2.540897 2.852186 3.057229 2.527802 16 H 3.367451 2.620055 3.994937 2.443670 3.739285 11 12 13 14 15 11 H 0.000000 12 H 4.172516 0.000000 13 H 2.612405 3.774303 0.000000 14 H 2.526750 2.586190 1.800323 0.000000 15 H 3.740143 3.108341 4.122218 4.010182 0.000000 16 H 4.249159 2.551899 4.985833 4.178945 1.801704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027329 -1.170087 0.265579 2 6 0 1.391995 0.058286 -0.274351 3 6 0 0.918405 1.253040 0.252581 4 6 0 -0.908840 -1.237391 -0.262738 5 6 0 -1.426491 -0.062670 0.270639 6 6 0 -1.013420 1.157504 -0.247133 7 1 0 1.403044 -2.070377 -0.189021 8 1 0 1.774580 0.069169 -1.280097 9 1 0 -1.844025 -0.088532 1.261602 10 1 0 -0.834551 1.236750 -1.303229 11 1 0 -1.374979 2.066601 0.200823 12 1 0 0.891095 -1.250472 1.328578 13 1 0 1.201477 2.179238 -0.216128 14 1 0 0.771613 1.332914 1.313616 15 1 0 -0.733162 -1.288954 -1.321345 16 1 0 -1.188964 -2.178422 0.177731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976159 4.0731773 2.4855838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.2362124039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.618756787 A.U. after 14 cycles Convg = 0.5226D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786016 0.000923696 0.003989609 2 6 0.000241925 0.005882231 -0.002104216 3 6 0.003664844 -0.000863741 -0.000717423 4 6 0.002780817 -0.002787137 -0.002737888 5 6 0.001524456 0.004377279 -0.001735295 6 6 -0.004432398 -0.001097085 0.003245371 7 1 -0.000793988 -0.000948859 0.000086931 8 1 -0.000212812 -0.000082566 -0.000023865 9 1 -0.000193616 0.000229613 0.000022941 10 1 -0.000425201 -0.002482996 0.000621495 11 1 -0.000386500 -0.000821745 0.000063632 12 1 -0.000335064 -0.001022366 0.000502799 13 1 -0.000132611 -0.000021223 -0.000475643 14 1 0.000501539 0.000547121 -0.000213714 15 1 0.000421091 -0.000642274 -0.000233910 16 1 -0.000436465 -0.001189949 -0.000290821 ------------------------------------------------------------------- Cartesian Forces: Max 0.005882231 RMS 0.001862141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004819897 RMS 0.001500204 Search for a saddle point. Step number 17 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 15 16 17 Eigenvalues --- -0.15325 -0.00011 0.00702 0.00797 0.01250 Eigenvalues --- 0.01515 0.01584 0.01874 0.01930 0.02089 Eigenvalues --- 0.02200 0.02309 0.03221 0.03540 0.04130 Eigenvalues --- 0.05133 0.05898 0.06369 0.07008 0.07553 Eigenvalues --- 0.07746 0.07992 0.08493 0.13597 0.13665 Eigenvalues --- 0.13931 0.15306 0.23282 0.37901 0.37956 Eigenvalues --- 0.38179 0.38213 0.38669 0.38676 0.38762 Eigenvalues --- 0.38786 0.38806 0.38901 0.44382 0.45366 Eigenvalues --- 0.53686 0.623051000.000001000.000001000.00000 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: A25 A13 A7 A28 D9 1 0.27859 0.27370 -0.27359 -0.25571 0.19758 D6 D1 D30 D8 D27 1 0.18569 0.17930 0.16923 0.16153 0.16083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03376 0.13936 0.00195 -0.15325 2 R2 0.00172 0.00178 0.00033 -0.00011 3 R3 0.00143 -0.00350 0.00006 0.00702 4 R4 -0.03304 -0.15467 -0.00003 0.00797 5 R5 0.00000 -0.00058 0.00011 0.01250 6 R6 0.65865 0.06502 -0.00002 0.01515 7 R7 -0.00173 -0.00216 -0.00020 0.01584 8 R8 -0.00144 0.00204 0.00021 0.01874 9 R9 -0.03172 0.15214 -0.00019 0.01930 10 R10 -0.00144 -0.00426 0.00017 0.02089 11 R11 -0.00173 0.00028 0.00006 0.02200 12 R12 0.03123 -0.14654 0.00013 0.02309 13 R13 0.00000 0.00000 0.00076 0.03221 14 R14 0.00143 0.00396 -0.00079 0.03540 15 R15 0.00172 -0.00077 0.00126 0.04130 16 R16 -0.65938 -0.04789 -0.00220 0.05133 17 A1 -0.00374 -0.12338 0.00249 0.05898 18 A2 -0.01463 -0.00579 0.00030 0.06369 19 A3 -0.01507 0.01114 0.00059 0.07008 20 A4 -0.00024 -0.00528 0.00026 0.07553 21 A5 0.00821 -0.02325 -0.00078 0.07746 22 A6 -0.00796 0.03344 -0.00171 0.07992 23 A7 -0.07412 -0.27359 -0.00282 0.08493 24 A8 0.00251 0.12613 -0.00188 0.13597 25 A9 0.01467 0.00375 0.00768 0.13665 26 A10 0.01632 0.04299 0.00089 0.13931 27 A11 -0.00834 -0.01073 -0.00062 0.15306 28 A12 0.01524 -0.00074 -0.00448 0.23282 29 A13 -0.07236 0.27370 0.00049 0.37901 30 A14 -0.00930 0.01565 0.00007 0.37956 31 A15 0.01749 -0.08335 0.00061 0.38179 32 A16 0.01439 -0.00082 -0.00026 0.38213 33 A17 0.00230 -0.12978 -0.00001 0.38669 34 A18 0.01623 0.01844 -0.00008 0.38676 35 A19 0.00043 -0.01003 0.00007 0.38762 36 A20 -0.00964 -0.02643 -0.00068 0.38786 37 A21 0.00913 0.02887 0.00029 0.38806 38 A22 -0.01433 -0.00208 0.00060 0.38901 39 A23 -0.00186 0.13985 0.00271 0.44382 40 A24 -0.01628 -0.02663 -0.00055 0.45366 41 A25 0.07359 0.27859 -0.00180 0.53686 42 A26 -0.01581 -0.06026 -0.00848 0.62305 43 A27 0.00853 0.00270 0.000001000.00000 44 A28 0.07223 -0.25571 0.000001000.00000 45 A29 0.00901 -0.00460 0.000001000.00000 46 A30 -0.01735 0.06143 0.000001000.00000 47 D1 0.05345 0.17930 0.000001000.00000 48 D2 0.05493 0.15675 0.000001000.00000 49 D3 -0.01144 -0.02829 0.000001000.00000 50 D4 -0.00997 -0.05084 0.000001000.00000 51 D5 0.06134 0.14965 0.000001000.00000 52 D6 0.05358 0.18569 0.000001000.00000 53 D7 -0.01131 -0.05272 0.000001000.00000 54 D8 0.06292 0.16153 0.000001000.00000 55 D9 0.05515 0.19758 0.000001000.00000 56 D10 -0.00974 -0.04083 0.000001000.00000 57 D11 -0.00041 0.10657 0.000001000.00000 58 D12 0.03913 0.03332 0.000001000.00000 59 D13 0.08769 -0.03381 0.000001000.00000 60 D14 -0.08776 -0.01554 0.000001000.00000 61 D15 -0.04823 -0.08879 0.000001000.00000 62 D16 0.00034 -0.15592 0.000001000.00000 63 D17 -0.03899 0.03872 0.000001000.00000 64 D18 0.00054 -0.03453 0.000001000.00000 65 D19 0.04911 -0.10166 0.000001000.00000 66 D20 -0.06144 0.14406 0.000001000.00000 67 D21 -0.06315 0.16009 0.000001000.00000 68 D22 0.01033 -0.06229 0.000001000.00000 69 D23 0.00862 -0.04626 0.000001000.00000 70 D24 -0.05440 0.13364 0.000001000.00000 71 D25 -0.05611 0.14967 0.000001000.00000 72 D26 0.01094 -0.03374 0.000001000.00000 73 D27 -0.05386 0.16083 0.000001000.00000 74 D28 0.00864 -0.06163 0.000001000.00000 75 D29 -0.05616 0.13295 0.000001000.00000 76 D30 0.06152 0.16923 0.000001000.00000 77 D31 0.06299 0.14668 0.000001000.00000 78 D32 0.00066 0.10014 0.000001000.00000 79 D33 0.03991 0.04157 0.000001000.00000 80 D34 0.08831 0.00891 0.000001000.00000 81 D35 -0.08797 -0.05233 0.000001000.00000 82 D36 -0.04871 -0.11089 0.000001000.00000 83 D37 -0.00031 -0.14355 0.000001000.00000 84 D38 -0.03881 0.03101 0.000001000.00000 85 D39 0.00045 -0.02756 0.000001000.00000 86 D40 0.04885 -0.06022 0.000001000.00000 87 D41 -0.06054 0.14410 0.000001000.00000 88 D42 -0.06284 0.11621 0.000001000.00000 RFO step: Lambda0=2.485824630D-05 Lambda=-1.20699230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.02982443 RMS(Int)= 0.00063858 Iteration 2 RMS(Cart)= 0.00069019 RMS(Int)= 0.00031935 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00031935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 -0.00482 0.00000 0.00474 0.00489 2.63250 R2 2.03384 -0.00025 0.00000 -0.00065 -0.00065 2.03319 R3 2.03090 -0.00010 0.00000 -0.00105 -0.00105 2.02985 R4 2.62487 -0.00316 0.00000 -0.00271 -0.00274 2.62213 R5 2.03356 0.00017 0.00000 0.00059 0.00059 2.03414 R6 5.91778 0.00289 0.00000 -0.00397 -0.00409 5.91369 R7 2.03324 -0.00009 0.00000 -0.00105 -0.00105 2.03219 R8 2.02978 0.00031 0.00000 -0.00028 -0.00028 2.02950 R9 2.62694 0.00171 0.00000 -0.00389 -0.00393 2.62301 R10 2.03018 -0.00018 0.00000 -0.00109 -0.00109 2.02909 R11 2.03356 0.00017 0.00000 -0.00063 -0.00063 2.03293 R12 2.62362 0.00372 0.00000 -0.00673 -0.00658 2.61703 R13 2.03267 -0.00019 0.00000 -0.00008 -0.00008 2.03259 R14 2.02969 0.00009 0.00000 -0.00230 -0.00230 2.02739 R15 2.03341 0.00017 0.00000 -0.00116 -0.00116 2.03225 R16 5.92941 0.00197 0.00000 0.04259 0.04261 5.97201 A1 2.07534 -0.00221 0.00000 0.00549 0.00498 2.08033 A2 2.07533 0.00007 0.00000 0.01589 0.01581 2.09115 A3 1.98174 0.00154 0.00000 -0.00012 -0.00043 1.98130 A4 2.12133 -0.00422 0.00000 0.01191 0.01225 2.13358 A5 2.05453 0.00179 0.00000 -0.00935 -0.00955 2.04499 A6 2.05677 0.00198 0.00000 -0.00893 -0.00922 2.04755 A7 0.99139 0.00216 0.00000 0.00640 0.00648 0.99788 A8 2.07770 -0.00162 0.00000 0.02667 0.02633 2.10402 A9 2.07749 0.00024 0.00000 0.01120 0.01069 2.08818 A10 2.44403 0.00035 0.00000 0.00281 0.00205 2.44609 A11 1.71323 -0.00117 0.00000 -0.03996 -0.04026 1.67297 A12 1.98478 0.00070 0.00000 -0.00241 -0.00391 1.98088 A13 1.02640 -0.00025 0.00000 -0.02342 -0.02331 1.00309 A14 1.67589 0.00174 0.00000 -0.00939 -0.00934 1.66656 A15 2.46542 -0.00099 0.00000 0.01645 0.01589 2.48131 A16 2.07092 -0.00021 0.00000 0.00136 0.00093 2.07185 A17 2.07715 0.00046 0.00000 -0.00961 -0.00896 2.06819 A18 1.98660 -0.00067 0.00000 0.01226 0.01203 1.99863 A19 2.08151 0.00229 0.00000 0.00725 0.00663 2.08814 A20 2.06885 -0.00090 0.00000 0.00837 0.00807 2.07692 A21 2.07168 -0.00065 0.00000 0.00173 0.00138 2.07305 A22 2.07270 -0.00022 0.00000 0.00850 0.00747 2.08016 A23 2.07978 0.00095 0.00000 -0.01434 -0.01442 2.06536 A24 1.98555 -0.00106 0.00000 0.03367 0.03354 2.01908 A25 0.99057 0.00368 0.00000 -0.00965 -0.00914 0.98143 A26 2.46315 -0.00095 0.00000 -0.03422 -0.03412 2.42903 A27 1.70587 -0.00149 0.00000 0.01832 0.01799 1.72385 A28 1.02467 -0.00166 0.00000 -0.01946 -0.01914 1.00553 A29 1.67809 0.00221 0.00000 -0.03620 -0.03570 1.64239 A30 2.46107 -0.00040 0.00000 0.00464 0.00407 2.46514 D1 3.11955 -0.00035 0.00000 -0.03241 -0.03249 3.08706 D2 0.32149 0.00069 0.00000 -0.00960 -0.00968 0.31182 D3 -0.62047 -0.00091 0.00000 0.00560 0.00554 -0.61492 D4 2.86466 0.00013 0.00000 0.02841 0.02836 2.89302 D5 -0.78345 0.00183 0.00000 0.01007 0.01015 -0.77330 D6 -3.10788 0.00049 0.00000 0.01578 0.01585 -3.09203 D7 0.61738 0.00150 0.00000 -0.04897 -0.04936 0.56802 D8 2.01419 0.00075 0.00000 -0.01284 -0.01276 2.00143 D9 -0.31024 -0.00060 0.00000 -0.00714 -0.00705 -0.31729 D10 -2.86817 0.00042 0.00000 -0.07188 -0.07226 -2.94043 D11 3.13809 0.00140 0.00000 0.00364 0.00364 -3.14146 D12 -1.05091 0.00010 0.00000 0.01657 0.01670 -1.03422 D13 1.41534 0.00051 0.00000 0.05382 0.05400 1.46934 D14 -1.45150 0.00099 0.00000 0.05307 0.05280 -1.39870 D15 0.64268 -0.00031 0.00000 0.06601 0.06586 0.70854 D16 3.10893 0.00010 0.00000 0.10325 0.10316 -3.07109 D17 1.05285 0.00077 0.00000 -0.03543 -0.03527 1.01758 D18 -3.13615 -0.00053 0.00000 -0.02249 -0.02221 3.12482 D19 -0.66990 -0.00012 0.00000 0.01475 0.01509 -0.65481 D20 0.72616 0.00367 0.00000 0.05470 0.05475 0.78091 D21 -2.04240 0.00168 0.00000 0.00357 0.00343 -2.03897 D22 -0.65236 0.00134 0.00000 0.08415 0.08426 -0.56810 D23 2.86226 -0.00065 0.00000 0.03302 0.03294 2.89521 D24 3.08200 0.00231 0.00000 0.07287 0.07305 -3.12813 D25 0.31344 0.00033 0.00000 0.02174 0.02173 0.33517 D26 0.64295 -0.00052 0.00000 -0.09333 -0.09334 0.54961 D27 -3.08565 -0.00147 0.00000 -0.03131 -0.03153 -3.11719 D28 -2.87227 0.00142 0.00000 -0.04070 -0.04071 -2.91299 D29 -0.31770 0.00047 0.00000 0.02132 0.02110 -0.29660 D30 0.77134 -0.00052 0.00000 0.01207 0.01191 0.78325 D31 -2.02671 0.00053 0.00000 0.03488 0.03473 -1.99199 D32 3.11985 0.00005 0.00000 0.06348 0.06372 -3.09962 D33 1.02456 0.00135 0.00000 0.02577 0.02554 1.05010 D34 -1.43642 -0.00013 0.00000 0.01548 0.01554 -1.42088 D35 1.44101 -0.00108 0.00000 0.04768 0.04785 1.48885 D36 -0.65428 0.00021 0.00000 0.00996 0.00967 -0.64461 D37 -3.11526 -0.00127 0.00000 -0.00032 -0.00033 -3.11559 D38 -1.07560 0.00035 0.00000 0.07248 0.07269 -1.00290 D39 3.11230 0.00165 0.00000 0.03477 0.03452 -3.13636 D40 0.65132 0.00017 0.00000 0.02448 0.02452 0.67584 D41 -0.73608 -0.00254 0.00000 -0.02505 -0.02493 -0.76101 D42 2.03188 -0.00060 0.00000 0.02759 0.02770 2.05958 Item Value Threshold Converged? Maximum Force 0.004820 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.098465 0.001800 NO RMS Displacement 0.029755 0.001200 NO Predicted change in Energy=-3.774553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087364 0.739304 -1.090191 2 6 0 -0.038670 1.218644 -0.424692 3 6 0 -0.205773 1.075548 0.945329 4 6 0 0.809215 -1.245877 -0.891478 5 6 0 0.644139 -1.395941 0.478516 6 6 0 -0.500880 -0.910417 1.087677 7 1 0 1.143332 0.831825 -2.160662 8 1 0 -0.922356 1.390498 -1.014817 9 1 0 1.505451 -1.605841 1.087616 10 1 0 -1.421476 -0.898246 0.536897 11 1 0 -0.596729 -1.017655 2.153437 12 1 0 2.046117 0.768251 -0.606715 13 1 0 -1.106435 1.415481 1.424617 14 1 0 0.653415 1.089140 1.589544 15 1 0 -0.060349 -1.266320 -1.521061 16 1 0 1.699821 -1.641054 -1.347502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.434872 1.387572 0.000000 4 C 2.014398 2.647765 3.129389 0.000000 5 C 2.686366 2.849222 2.654905 1.388039 0.000000 6 C 3.160254 2.652131 2.012811 2.397068 1.384875 7 H 1.075919 2.135498 3.395095 2.457501 3.489613 8 H 2.113932 1.076422 2.110653 3.156584 3.528200 9 H 3.227592 3.556557 3.184082 2.128646 1.075602 10 H 3.409290 2.705185 2.353850 2.671532 2.125529 11 H 4.055144 3.458208 2.448238 3.361588 2.118541 12 H 1.074148 2.140636 2.752141 2.380699 2.797676 13 H 3.405029 2.144484 1.075390 4.014578 3.444374 14 H 2.737092 2.133752 1.073966 3.410579 2.722149 15 H 2.350621 2.716163 3.404199 1.073747 2.124008 16 H 2.471319 3.471570 4.033397 1.075780 2.123414 6 7 8 9 10 6 C 0.000000 7 H 4.036155 0.000000 8 H 3.145208 2.427374 0.000000 9 H 2.123436 4.077335 4.392326 0.000000 10 H 1.072848 4.104657 2.809855 3.061190 0.000000 11 H 1.075422 5.005980 3.992877 2.429217 1.818700 12 H 3.489424 1.798281 3.060322 2.966377 4.013634 13 H 2.426938 4.272743 2.446498 4.007980 2.498125 14 H 2.362731 3.790815 3.058851 2.870683 3.059892 15 H 2.669503 2.502029 2.838665 3.061405 2.494661 16 H 3.362590 2.661962 4.022039 2.443118 3.720916 11 12 13 14 15 11 H 0.000000 12 H 4.218119 0.000000 13 H 2.590584 3.805759 0.000000 14 H 2.513845 2.620332 1.797434 0.000000 15 H 3.721757 3.068013 4.118661 3.966549 0.000000 16 H 4.233125 2.544295 4.990203 4.144293 1.807968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233381 -0.974679 -0.247926 2 6 0 -1.358651 0.313695 0.266862 3 6 0 -0.672810 1.394698 -0.268312 4 6 0 0.675483 -1.381210 0.250839 5 6 0 1.367608 -0.303815 -0.284733 6 6 0 1.214953 0.954253 0.273693 7 1 0 -1.748457 -1.785703 0.236367 8 1 0 -1.714639 0.406327 1.278482 9 1 0 1.766963 -0.383456 -1.280270 10 1 0 1.022463 1.039835 1.325656 11 1 0 1.743302 1.778098 -0.172018 12 1 0 -1.107061 -1.117461 -1.305021 13 1 0 -0.754403 2.369397 0.178641 14 1 0 -0.463960 1.422676 -1.321403 15 1 0 0.479194 -1.394877 1.306404 16 1 0 0.817385 -2.352485 -0.189377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5821944 4.0904227 2.4910182 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.3540698051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.618045621 A.U. after 14 cycles Convg = 0.3268D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669021 -0.003250715 0.006603474 2 6 -0.001366896 0.006086336 -0.002163852 3 6 0.004941838 -0.002651287 0.000486645 4 6 0.002326315 0.000246874 -0.002207956 5 6 -0.003301157 -0.004082722 -0.002072893 6 6 0.003424355 0.000587277 0.002298323 7 1 -0.001065310 0.000337153 0.000243148 8 1 0.000071161 0.001544695 -0.000141992 9 1 -0.000300303 -0.000325047 -0.000428147 10 1 -0.001212782 -0.004084116 0.002117552 11 1 -0.003211256 0.000389985 -0.000052937 12 1 -0.000497514 0.002172967 0.001014064 13 1 -0.000393260 0.002141392 -0.002605334 14 1 0.000865632 0.003452791 -0.001073922 15 1 0.000398638 -0.004118034 -0.000232391 16 1 -0.000010440 0.001552451 -0.001783783 ------------------------------------------------------------------- Cartesian Forces: Max 0.006603474 RMS 0.002418592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007400029 RMS 0.002304360 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Eigenvalues --- -0.15588 -0.00673 0.00747 0.01061 0.01449 Eigenvalues --- 0.01662 0.01864 0.01918 0.01981 0.02204 Eigenvalues --- 0.02277 0.02550 0.03172 0.03641 0.04638 Eigenvalues --- 0.05141 0.06330 0.06671 0.07037 0.07568 Eigenvalues --- 0.07715 0.08405 0.09564 0.13410 0.13720 Eigenvalues --- 0.14004 0.15703 0.25309 0.37904 0.37956 Eigenvalues --- 0.38181 0.38215 0.38672 0.38677 0.38762 Eigenvalues --- 0.38787 0.38812 0.38934 0.44419 0.45458 Eigenvalues --- 0.54419 0.624401000.000001000.000001000.00000 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: A7 A13 A25 A28 D9 1 0.27495 -0.26364 -0.26322 0.24071 -0.21187 D6 D30 D1 D25 R4 1 -0.20755 -0.17290 -0.16732 -0.16058 0.15921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03238 -0.14339 -0.00575 -0.15588 2 R2 0.00171 -0.00199 0.00028 -0.00673 3 R3 0.00141 0.00278 0.00013 0.00747 4 R4 -0.03323 0.15921 -0.00002 0.01061 5 R5 0.00000 0.00001 0.00070 0.01449 6 R6 0.65672 -0.06658 -0.00081 0.01662 7 R7 -0.00174 0.00311 -0.00031 0.01864 8 R8 -0.00145 -0.00151 0.00000 0.01918 9 R9 -0.03300 -0.14815 0.00101 0.01981 10 R10 -0.00145 0.00451 0.00073 0.02204 11 R11 -0.00174 -0.00022 -0.00061 0.02277 12 R12 0.03337 0.14895 0.00337 0.02550 13 R13 0.00000 0.00047 -0.00161 0.03172 14 R14 0.00141 -0.00276 -0.00239 0.03641 15 R15 0.00171 0.00111 -0.00014 0.04638 16 R16 -0.66069 0.08397 0.00226 0.05141 17 A1 -0.00033 0.10962 -0.00084 0.06330 18 A2 -0.01482 -0.00039 0.00279 0.06671 19 A3 -0.01534 -0.00258 0.00008 0.07037 20 A4 0.00071 -0.00467 0.00047 0.07568 21 A5 0.00813 0.02855 -0.00060 0.07715 22 A6 -0.00909 -0.02713 -0.00238 0.08405 23 A7 -0.07352 0.27495 0.00558 0.09564 24 A8 0.00081 -0.13893 0.00793 0.13410 25 A9 0.01215 0.00105 0.00045 0.13720 26 A10 0.01817 -0.03113 -0.00193 0.14004 27 A11 -0.00657 0.01708 0.00010 0.15703 28 A12 0.01539 0.00421 -0.01173 0.25309 29 A13 -0.07268 -0.26364 -0.00003 0.37904 30 A14 -0.00943 -0.00892 0.00003 0.37956 31 A15 0.01686 0.06743 0.00074 0.38181 32 A16 0.01177 -0.00024 -0.00042 0.38215 33 A17 0.00535 0.14199 0.00029 0.38672 34 A18 0.01527 -0.02715 -0.00006 0.38677 35 A19 -0.00081 0.02457 0.00004 0.38762 36 A20 -0.00682 0.01939 -0.00071 0.38787 37 A21 0.00741 -0.03849 0.00068 0.38812 38 A22 -0.01066 0.01590 0.00174 0.38934 39 A23 -0.00302 -0.13767 0.00177 0.44419 40 A24 -0.01546 0.01468 -0.00041 0.45458 41 A25 0.07264 -0.26322 -0.00661 0.54419 42 A26 -0.01627 0.07301 -0.01021 0.62440 43 A27 0.00803 -0.02245 0.000001000.00000 44 A28 0.07215 0.24071 0.000001000.00000 45 A29 0.00785 0.03613 0.000001000.00000 46 A30 -0.01656 -0.06969 0.000001000.00000 47 D1 0.05194 -0.16732 0.000001000.00000 48 D2 0.05456 -0.15201 0.000001000.00000 49 D3 -0.01277 0.04183 0.000001000.00000 50 D4 -0.01016 0.05714 0.000001000.00000 51 D5 0.06224 -0.14216 0.000001000.00000 52 D6 0.05576 -0.20755 0.000001000.00000 53 D7 -0.01066 0.08303 0.000001000.00000 54 D8 0.06303 -0.14648 0.000001000.00000 55 D9 0.05655 -0.21187 0.000001000.00000 56 D10 -0.00987 0.07871 0.000001000.00000 57 D11 -0.00003 -0.11114 0.000001000.00000 58 D12 0.04018 -0.03481 0.000001000.00000 59 D13 0.08877 0.00481 0.000001000.00000 60 D14 -0.08799 -0.01919 0.000001000.00000 61 D15 -0.04778 0.05713 0.000001000.00000 62 D16 0.00081 0.09675 0.000001000.00000 63 D17 -0.03988 -0.02411 0.000001000.00000 64 D18 0.00033 0.05221 0.000001000.00000 65 D19 0.04892 0.09183 0.000001000.00000 66 D20 -0.06447 -0.14679 0.000001000.00000 67 D21 -0.06507 -0.15858 0.000001000.00000 68 D22 0.00895 0.05126 0.000001000.00000 69 D23 0.00834 0.03947 0.000001000.00000 70 D24 -0.05506 -0.14879 0.000001000.00000 71 D25 -0.05567 -0.16058 0.000001000.00000 72 D26 0.01108 0.06050 0.000001000.00000 73 D27 -0.05300 -0.15419 0.000001000.00000 74 D28 0.00907 0.08286 0.000001000.00000 75 D29 -0.05500 -0.13183 0.000001000.00000 76 D30 0.06065 -0.17290 0.000001000.00000 77 D31 0.06326 -0.15759 0.000001000.00000 78 D32 -0.00114 -0.12247 0.000001000.00000 79 D33 0.04021 -0.04061 0.000001000.00000 80 D34 0.08758 -0.03292 0.000001000.00000 81 D35 -0.08788 0.02384 0.000001000.00000 82 D36 -0.04654 0.10571 0.000001000.00000 83 D37 0.00084 0.11340 0.000001000.00000 84 D38 -0.03995 -0.05239 0.000001000.00000 85 D39 0.00139 0.02947 0.000001000.00000 86 D40 0.04877 0.03716 0.000001000.00000 87 D41 -0.06239 -0.15706 0.000001000.00000 88 D42 -0.06439 -0.13469 0.000001000.00000 RFO step: Lambda0=2.116520814D-04 Lambda=-6.74620429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04418639 RMS(Int)= 0.00077797 Iteration 2 RMS(Cart)= 0.00073971 RMS(Int)= 0.00032483 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 -0.00538 0.00000 -0.00250 -0.00227 2.63022 R2 2.03319 -0.00027 0.00000 0.00062 0.00062 2.03381 R3 2.02985 0.00007 0.00000 0.00076 0.00076 2.03061 R4 2.62213 -0.00612 0.00000 -0.00151 -0.00136 2.62077 R5 2.03414 0.00027 0.00000 -0.00021 -0.00021 2.03393 R6 5.91369 0.00575 0.00000 0.07945 0.07912 5.99280 R7 2.03219 -0.00015 0.00000 -0.00136 -0.00136 2.03083 R8 2.02950 0.00009 0.00000 0.00016 0.00016 2.02966 R9 2.62301 0.00226 0.00000 0.00253 0.00267 2.62569 R10 2.02909 -0.00011 0.00000 0.00006 0.00006 2.02914 R11 2.03293 0.00018 0.00000 0.00039 0.00039 2.03332 R12 2.61703 0.00159 0.00000 0.00031 0.00053 2.61756 R13 2.03259 -0.00042 0.00000 -0.00122 -0.00122 2.03138 R14 2.02739 -0.00009 0.00000 0.00068 0.00068 2.02807 R15 2.03225 0.00019 0.00000 -0.00088 -0.00088 2.03137 R16 5.97201 0.00317 0.00000 0.01219 0.01220 5.98422 A1 2.08033 -0.00469 0.00000 -0.00984 -0.01038 2.06994 A2 2.09115 -0.00004 0.00000 0.00194 0.00163 2.09278 A3 1.98130 0.00235 0.00000 -0.00472 -0.00447 1.97683 A4 2.13358 -0.00655 0.00000 -0.00413 -0.00400 2.12958 A5 2.04499 0.00287 0.00000 -0.00037 -0.00037 2.04462 A6 2.04755 0.00344 0.00000 0.00273 0.00260 2.05015 A7 0.99788 0.00231 0.00000 0.01675 0.01647 1.01435 A8 2.10402 -0.00189 0.00000 0.01149 0.01196 2.11599 A9 2.08818 -0.00051 0.00000 -0.01223 -0.01219 2.07599 A10 2.44609 0.00046 0.00000 -0.01244 -0.01284 2.43325 A11 1.67297 -0.00038 0.00000 -0.01028 -0.01007 1.66290 A12 1.98088 0.00082 0.00000 0.00380 0.00345 1.98433 A13 1.00309 0.00400 0.00000 0.00087 0.00114 1.00424 A14 1.66656 0.00218 0.00000 0.02902 0.02888 1.69544 A15 2.48131 -0.00288 0.00000 -0.02252 -0.02239 2.45892 A16 2.07185 -0.00005 0.00000 -0.00174 -0.00204 2.06981 A17 2.06819 -0.00173 0.00000 -0.00837 -0.00856 2.05963 A18 1.99863 -0.00014 0.00000 0.00008 0.00019 1.99882 A19 2.08814 0.00007 0.00000 -0.01546 -0.01502 2.07312 A20 2.07692 -0.00029 0.00000 0.00221 0.00208 2.07900 A21 2.07305 0.00052 0.00000 0.00885 0.00846 2.08151 A22 2.08016 -0.00098 0.00000 -0.01829 -0.01808 2.06209 A23 2.06536 0.00212 0.00000 0.02173 0.02126 2.08661 A24 2.01908 -0.00232 0.00000 -0.00919 -0.00921 2.00987 A25 0.98143 0.00740 0.00000 -0.00874 -0.00856 0.97287 A26 2.42903 -0.00181 0.00000 -0.03746 -0.03742 2.39161 A27 1.72385 -0.00144 0.00000 0.05517 0.05510 1.77895 A28 1.00553 -0.00067 0.00000 0.04322 0.04312 1.04865 A29 1.64239 0.00268 0.00000 -0.03028 -0.02991 1.61248 A30 2.46514 -0.00008 0.00000 0.01007 0.00824 2.47338 D1 3.08706 0.00194 0.00000 -0.00870 -0.00853 3.07852 D2 0.31182 0.00186 0.00000 -0.00387 -0.00371 0.30811 D3 -0.61492 -0.00203 0.00000 -0.03500 -0.03523 -0.65015 D4 2.89302 -0.00210 0.00000 -0.03016 -0.03041 2.86261 D5 -0.77330 0.00096 0.00000 -0.01347 -0.01353 -0.78683 D6 -3.09203 -0.00070 0.00000 0.00191 0.00187 -3.09016 D7 0.56802 0.00253 0.00000 -0.00581 -0.00611 0.56191 D8 2.00143 0.00092 0.00000 -0.01893 -0.01896 1.98247 D9 -0.31729 -0.00074 0.00000 -0.00355 -0.00356 -0.32086 D10 -2.94043 0.00249 0.00000 -0.01128 -0.01154 -2.95198 D11 -3.14146 0.00190 0.00000 0.04447 0.04474 -3.09672 D12 -1.03422 -0.00072 0.00000 0.02225 0.02258 -1.01164 D13 1.46934 -0.00153 0.00000 0.04623 0.04632 1.51565 D14 -1.39870 0.00118 0.00000 0.08717 0.08705 -1.31165 D15 0.70854 -0.00145 0.00000 0.06495 0.06489 0.77343 D16 -3.07109 -0.00226 0.00000 0.08892 0.08863 -2.98247 D17 1.01758 0.00291 0.00000 0.05693 0.05715 1.07473 D18 3.12482 0.00028 0.00000 0.03471 0.03499 -3.12337 D19 -0.65481 -0.00053 0.00000 0.05868 0.05873 -0.59608 D20 0.78091 0.00402 0.00000 -0.00084 -0.00108 0.77983 D21 -2.03897 0.00292 0.00000 0.01276 0.01239 -2.02658 D22 -0.56810 -0.00184 0.00000 -0.04285 -0.04300 -0.61110 D23 2.89521 -0.00295 0.00000 -0.02925 -0.02953 2.86567 D24 -3.12813 0.00169 0.00000 -0.02460 -0.02453 3.13052 D25 0.33517 0.00058 0.00000 -0.01100 -0.01106 0.32412 D26 0.54961 0.00184 0.00000 0.01364 0.01332 0.56292 D27 -3.11719 -0.00127 0.00000 -0.00074 -0.00165 -3.11883 D28 -2.91299 0.00279 0.00000 -0.00114 -0.00135 -2.91434 D29 -0.29660 -0.00032 0.00000 -0.01552 -0.01632 -0.31292 D30 0.78325 0.00116 0.00000 0.03411 0.03389 0.81714 D31 -1.99199 0.00109 0.00000 0.03895 0.03871 -1.95327 D32 -3.09962 -0.00169 0.00000 0.01937 0.01950 -3.08012 D33 1.05010 0.00120 0.00000 0.03408 0.03442 1.08452 D34 -1.42088 0.00111 0.00000 0.10187 0.10221 -1.31867 D35 1.48885 -0.00307 0.00000 0.02492 0.02460 1.51345 D36 -0.64461 -0.00018 0.00000 0.03963 0.03952 -0.60509 D37 -3.11559 -0.00026 0.00000 0.10742 0.10731 -3.00828 D38 -1.00290 -0.00230 0.00000 -0.01413 -0.01406 -1.01696 D39 -3.13636 0.00058 0.00000 0.00057 0.00086 -3.13550 D40 0.67584 0.00050 0.00000 0.06837 0.06866 0.74450 D41 -0.76101 -0.00221 0.00000 0.00902 0.00928 -0.75173 D42 2.05958 -0.00126 0.00000 -0.00576 -0.00539 2.05419 Item Value Threshold Converged? Maximum Force 0.007400 0.000450 NO RMS Force 0.002304 0.000300 NO Maximum Displacement 0.160114 0.001800 NO RMS Displacement 0.044107 0.001200 NO Predicted change in Energy=-1.110376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075882 0.775080 -1.096173 2 6 0 -0.045011 1.235787 -0.411626 3 6 0 -0.178176 1.092922 0.961404 4 6 0 0.823500 -1.286098 -0.880815 5 6 0 0.635898 -1.431129 0.488256 6 6 0 -0.512360 -0.911454 1.062797 7 1 0 1.096125 0.861621 -2.168743 8 1 0 -0.943865 1.384194 -0.984759 9 1 0 1.483837 -1.648045 1.112342 10 1 0 -1.411150 -0.899622 0.476442 11 1 0 -0.660175 -0.998058 2.124015 12 1 0 2.048319 0.852980 -0.645665 13 1 0 -1.069254 1.411063 1.470997 14 1 0 0.703045 1.120641 1.574805 15 1 0 -0.035093 -1.327230 -1.524339 16 1 0 1.724662 -1.685309 -1.312422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391854 0.000000 3 C 2.430496 1.386850 0.000000 4 C 2.087710 2.708201 3.171255 0.000000 5 C 2.751611 2.895836 2.693960 1.389455 0.000000 6 C 3.166712 2.646314 2.034572 2.387992 1.385156 7 H 1.076246 2.128298 3.387501 2.519084 3.539514 8 H 2.112537 1.076311 2.111556 3.203879 3.548446 9 H 3.303862 3.602268 3.209045 2.130663 1.074959 10 H 3.385716 2.686070 2.392832 2.642947 2.114958 11 H 4.065406 3.434816 2.440529 3.363519 2.131446 12 H 1.074551 2.140875 2.756361 2.476112 2.915109 13 H 3.405355 2.150363 1.074671 4.048235 3.457076 14 H 2.718923 2.125735 1.074048 3.440490 2.774280 15 H 2.416050 2.794152 3.472251 1.073777 2.124044 16 H 2.553662 3.532134 4.063206 1.075987 2.119542 6 7 8 9 10 6 C 0.000000 7 H 4.021675 0.000000 8 H 3.106233 2.415877 0.000000 9 H 2.128338 4.149008 4.414300 0.000000 10 H 1.073208 4.047890 2.751232 3.057034 0.000000 11 H 1.074957 4.997076 3.926840 2.458201 1.813326 12 H 3.548119 1.796250 3.057832 3.108755 4.037160 13 H 2.422982 4.270651 2.459101 4.000631 2.538759 14 H 2.422555 3.773030 3.055019 2.913612 3.123730 15 H 2.663442 2.546759 2.910126 3.059764 2.465665 16 H 3.353324 2.759565 4.080471 2.436979 3.694679 11 12 13 14 15 11 H 0.000000 12 H 4.293414 0.000000 13 H 2.529355 3.809327 0.000000 14 H 2.578543 2.609960 1.798934 0.000000 15 H 3.716122 3.141017 4.188051 4.017662 0.000000 16 H 4.238969 2.644282 5.014070 4.153689 1.808277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023544 1.221812 -0.230083 2 6 0 1.406247 -0.014419 0.282294 3 6 0 0.985709 -1.207757 -0.285548 4 6 0 -1.013680 1.200123 0.225748 5 6 0 -1.431681 -0.018817 -0.293910 6 6 0 -0.966295 -1.186593 0.287788 7 1 0 1.333491 2.112627 0.288266 8 1 0 1.735143 -0.040920 1.306780 9 1 0 -1.834581 -0.052282 -1.289946 10 1 0 -0.767745 -1.182656 1.342462 11 1 0 -1.264970 -2.136393 -0.117436 12 1 0 0.936062 1.357642 -1.292418 13 1 0 1.250373 -2.154903 0.147792 14 1 0 0.821220 -1.249237 -1.346115 15 1 0 -0.857474 1.280707 1.285041 16 1 0 -1.374584 2.099323 -0.242156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908207 3.9457761 2.4457077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 230.9123331581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.617491192 A.U. after 14 cycles Convg = 0.2562D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003887186 0.001370686 0.004238566 2 6 0.001871642 0.000564087 -0.006243558 3 6 0.002552163 -0.009092790 0.001487869 4 6 0.003503320 -0.003523588 0.003509960 5 6 0.000217907 0.004128646 -0.008282669 6 6 0.000512513 0.004953937 0.006486259 7 1 -0.000800660 -0.001164597 0.000240107 8 1 -0.000169611 0.001459267 0.000012716 9 1 -0.000175738 -0.000040855 -0.000011722 10 1 -0.001613078 -0.001348183 0.002263702 11 1 -0.001779218 -0.001798263 0.000113292 12 1 -0.001111909 -0.003066027 0.002475503 13 1 -0.000617023 0.003672518 -0.003076459 14 1 0.000429367 0.000381933 0.000052858 15 1 0.000764310 0.000113694 -0.000561819 16 1 0.000303202 0.003389536 -0.002704606 ------------------------------------------------------------------- Cartesian Forces: Max 0.009092790 RMS 0.003024847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007187226 RMS 0.002080090 Search for a saddle point. Step number 19 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 15 16 17 18 19 Eigenvalues --- -0.15310 -0.00894 0.00851 0.01068 0.01441 Eigenvalues --- 0.01768 0.01860 0.01929 0.02168 0.02200 Eigenvalues --- 0.02413 0.02563 0.03389 0.04233 0.04658 Eigenvalues --- 0.05099 0.06331 0.07004 0.07408 0.07664 Eigenvalues --- 0.07911 0.08421 0.09335 0.13629 0.13680 Eigenvalues --- 0.14042 0.15891 0.26228 0.37907 0.37956 Eigenvalues --- 0.38182 0.38218 0.38672 0.38677 0.38762 Eigenvalues --- 0.38790 0.38813 0.38953 0.44637 0.45434 Eigenvalues --- 0.54740 0.625321000.000001000.000001000.00000 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: A7 A25 A13 A28 D9 1 0.27909 -0.26074 -0.26021 0.25799 -0.21277 D6 D30 D1 D25 D21 1 -0.20896 -0.17143 -0.16967 -0.15989 -0.15956 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03264 -0.14003 -0.00065 -0.15310 2 R2 0.00172 -0.00176 0.00074 -0.00894 3 R3 0.00143 0.00312 0.00074 0.00851 4 R4 -0.03348 0.15929 -0.00087 0.01068 5 R5 0.00000 0.00013 0.00059 0.01441 6 R6 0.65816 -0.04944 -0.00124 0.01768 7 R7 -0.00172 0.00280 -0.00042 0.01860 8 R8 -0.00143 -0.00154 -0.00035 0.01929 9 R9 -0.03181 -0.14466 0.00199 0.02168 10 R10 -0.00143 0.00446 -0.00092 0.02200 11 R11 -0.00172 -0.00004 0.00011 0.02413 12 R12 0.03234 0.15207 -0.00430 0.02563 13 R13 0.00000 0.00016 0.00144 0.03389 14 R14 0.00143 -0.00263 0.00148 0.04233 15 R15 0.00172 0.00115 0.00410 0.04658 16 R16 -0.65776 0.05486 0.00160 0.05099 17 A1 0.00023 0.10314 0.00005 0.06331 18 A2 -0.01743 0.00972 -0.00022 0.07004 19 A3 -0.01499 -0.00424 -0.00260 0.07408 20 A4 0.00113 -0.00299 0.00223 0.07664 21 A5 0.00797 0.02831 -0.00598 0.07911 22 A6 -0.00907 -0.02846 -0.00138 0.08421 23 A7 -0.07548 0.27909 0.00036 0.09335 24 A8 -0.00023 -0.13454 0.00674 0.13629 25 A9 0.01272 -0.00181 -0.00373 0.13680 26 A10 0.02019 -0.03714 -0.00636 0.14042 27 A11 -0.00687 0.01713 0.00026 0.15891 28 A12 0.01582 0.00550 0.00559 0.26228 29 A13 -0.07265 -0.26021 -0.00071 0.37907 30 A14 -0.01093 -0.01152 -0.00004 0.37956 31 A15 0.01731 0.06758 0.00078 0.38182 32 A16 0.01420 0.00506 0.00044 0.38218 33 A17 0.00357 0.13531 -0.00029 0.38672 34 A18 0.01565 -0.02433 -0.00011 0.38677 35 A19 -0.00132 0.02077 0.00010 0.38762 36 A20 -0.00679 0.01889 -0.00098 0.38790 37 A21 0.00814 -0.03601 0.00001 0.38813 38 A22 -0.01122 0.00877 -0.00066 0.38953 39 A23 -0.00246 -0.13217 0.00705 0.44637 40 A24 -0.01664 0.00904 -0.00119 0.45434 41 A25 0.07511 -0.26074 0.00336 0.54740 42 A26 -0.01753 0.06901 -0.00913 0.62532 43 A27 0.00973 -0.01867 0.000001000.00000 44 A28 0.07312 0.25799 0.000001000.00000 45 A29 0.00912 0.02793 0.000001000.00000 46 A30 -0.01997 -0.06657 0.000001000.00000 47 D1 0.05289 -0.16967 0.000001000.00000 48 D2 0.05468 -0.15447 0.000001000.00000 49 D3 -0.01158 0.03067 0.000001000.00000 50 D4 -0.00979 0.04588 0.000001000.00000 51 D5 0.06104 -0.14304 0.000001000.00000 52 D6 0.05599 -0.20896 0.000001000.00000 53 D7 -0.01149 0.07931 0.000001000.00000 54 D8 0.06268 -0.14685 0.000001000.00000 55 D9 0.05763 -0.21277 0.000001000.00000 56 D10 -0.00985 0.07550 0.000001000.00000 57 D11 0.00010 -0.09890 0.000001000.00000 58 D12 0.04008 -0.02913 0.000001000.00000 59 D13 0.08824 0.01542 0.000001000.00000 60 D14 -0.08794 -0.00216 0.000001000.00000 61 D15 -0.04796 0.06761 0.000001000.00000 62 D16 0.00020 0.11216 0.000001000.00000 63 D17 -0.03993 -0.01103 0.000001000.00000 64 D18 0.00005 0.05874 0.000001000.00000 65 D19 0.04821 0.10329 0.000001000.00000 66 D20 -0.06434 -0.15463 0.000001000.00000 67 D21 -0.06598 -0.15956 0.000001000.00000 68 D22 0.00978 0.03907 0.000001000.00000 69 D23 0.00813 0.03413 0.000001000.00000 70 D24 -0.05367 -0.15496 0.000001000.00000 71 D25 -0.05532 -0.15989 0.000001000.00000 72 D26 0.00921 0.06913 0.000001000.00000 73 D27 -0.05624 -0.15513 0.000001000.00000 74 D28 0.00795 0.08478 0.000001000.00000 75 D29 -0.05750 -0.13948 0.000001000.00000 76 D30 0.06350 -0.17143 0.000001000.00000 77 D31 0.06530 -0.15623 0.000001000.00000 78 D32 -0.00207 -0.11364 0.000001000.00000 79 D33 0.03932 -0.02802 0.000001000.00000 80 D34 0.08691 -0.00473 0.000001000.00000 81 D35 -0.08731 0.02365 0.000001000.00000 82 D36 -0.04592 0.10926 0.000001000.00000 83 D37 0.00167 0.13256 0.000001000.00000 84 D38 -0.03913 -0.05673 0.000001000.00000 85 D39 0.00226 0.02889 0.000001000.00000 86 D40 0.04985 0.05218 0.000001000.00000 87 D41 -0.06282 -0.14375 0.000001000.00000 88 D42 -0.06408 -0.12810 0.000001000.00000 RFO step: Lambda0=2.779674387D-06 Lambda=-9.03141479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.04504719 RMS(Int)= 0.00099869 Iteration 2 RMS(Cart)= 0.00097427 RMS(Int)= 0.00029287 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00029287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63022 -0.00660 0.00000 -0.00025 -0.00005 2.63017 R2 2.03381 -0.00035 0.00000 0.00084 0.00084 2.03465 R3 2.03061 -0.00019 0.00000 -0.00084 -0.00084 2.02976 R4 2.62077 -0.00050 0.00000 0.00136 0.00167 2.62244 R5 2.03393 0.00034 0.00000 0.00044 0.00044 2.03438 R6 5.99280 -0.00303 0.00000 -0.04025 -0.04034 5.95247 R7 2.03083 0.00014 0.00000 0.00016 0.00016 2.03100 R8 2.02966 0.00039 0.00000 0.00066 0.00066 2.03032 R9 2.62569 0.00109 0.00000 0.00177 0.00209 2.62778 R10 2.02914 -0.00028 0.00000 -0.00052 -0.00052 2.02862 R11 2.03332 0.00008 0.00000 0.00072 0.00072 2.03404 R12 2.61756 0.00719 0.00000 0.00360 0.00378 2.62134 R13 2.03138 -0.00014 0.00000 0.00077 0.00077 2.03215 R14 2.02807 0.00010 0.00000 0.00216 0.00216 2.03023 R15 2.03137 0.00050 0.00000 0.00042 0.00042 2.03179 R16 5.98422 -0.00238 0.00000 -0.07909 -0.07945 5.90476 A1 2.06994 -0.00163 0.00000 -0.01751 -0.01751 2.05243 A2 2.09278 0.00003 0.00000 0.00124 0.00127 2.09405 A3 1.97683 0.00219 0.00000 0.00612 0.00595 1.98278 A4 2.12958 -0.00166 0.00000 -0.01606 -0.01590 2.11367 A5 2.04462 0.00060 0.00000 0.00761 0.00751 2.05213 A6 2.05015 0.00058 0.00000 0.00756 0.00756 2.05771 A7 1.01435 -0.00090 0.00000 0.00887 0.00883 1.02318 A8 2.11599 -0.00048 0.00000 0.00604 0.00514 2.12113 A9 2.07599 -0.00004 0.00000 -0.01378 -0.01403 2.06196 A10 2.43325 0.00320 0.00000 0.05852 0.05858 2.49183 A11 1.66290 -0.00151 0.00000 -0.05875 -0.05861 1.60429 A12 1.98433 0.00003 0.00000 0.00408 0.00481 1.98915 A13 1.00424 -0.00206 0.00000 -0.01441 -0.01461 0.98963 A14 1.69544 0.00163 0.00000 0.05502 0.05517 1.75061 A15 2.45892 -0.00145 0.00000 -0.04941 -0.04947 2.40945 A16 2.06981 0.00038 0.00000 0.01864 0.01886 2.08867 A17 2.05963 0.00175 0.00000 -0.00680 -0.00775 2.05187 A18 1.99882 -0.00079 0.00000 -0.00667 -0.00626 1.99256 A19 2.07312 0.00632 0.00000 0.01728 0.01797 2.09109 A20 2.07900 -0.00303 0.00000 -0.01220 -0.01264 2.06636 A21 2.08151 -0.00296 0.00000 -0.01001 -0.01030 2.07121 A22 2.06209 -0.00033 0.00000 -0.00468 -0.00488 2.05721 A23 2.08661 0.00395 0.00000 0.02732 0.02678 2.11339 A24 2.00987 -0.00328 0.00000 -0.02317 -0.02267 1.98720 A25 0.97287 0.00202 0.00000 0.00869 0.00860 0.98147 A26 2.39161 0.00069 0.00000 0.00718 0.00705 2.39866 A27 1.77895 -0.00358 0.00000 -0.00392 -0.00376 1.77519 A28 1.04865 -0.00553 0.00000 -0.00527 -0.00568 1.04297 A29 1.61248 0.00287 0.00000 -0.02223 -0.02211 1.59037 A30 2.47338 0.00197 0.00000 0.03946 0.03936 2.51274 D1 3.07852 -0.00118 0.00000 0.00360 0.00368 3.08221 D2 0.30811 0.00009 0.00000 0.00444 0.00436 0.31246 D3 -0.65015 0.00062 0.00000 -0.01331 -0.01306 -0.66322 D4 2.86261 0.00189 0.00000 -0.01247 -0.01239 2.85023 D5 -0.78683 0.00429 0.00000 0.05720 0.05707 -0.72976 D6 -3.09016 0.00053 0.00000 -0.01385 -0.01418 -3.10434 D7 0.56191 0.00161 0.00000 -0.00672 -0.00644 0.55546 D8 1.98247 0.00302 0.00000 0.05634 0.05636 2.03883 D9 -0.32086 -0.00074 0.00000 -0.01470 -0.01489 -0.33574 D10 -2.95198 0.00034 0.00000 -0.00758 -0.00715 -2.95913 D11 -3.09672 0.00152 0.00000 0.05330 0.05307 -3.04365 D12 -1.01164 0.00135 0.00000 0.04256 0.04237 -0.96926 D13 1.51565 0.00027 0.00000 0.05604 0.05553 1.57118 D14 -1.31165 -0.00141 0.00000 0.04987 0.05026 -1.26139 D15 0.77343 -0.00159 0.00000 0.03913 0.03957 0.81300 D16 -2.98247 -0.00266 0.00000 0.05261 0.05272 -2.92975 D17 1.07473 0.00032 0.00000 0.03293 0.03268 1.10741 D18 -3.12337 0.00014 0.00000 0.02219 0.02198 -3.10139 D19 -0.59608 -0.00093 0.00000 0.03567 0.03514 -0.56095 D20 0.77983 0.00161 0.00000 0.00334 0.00354 0.78337 D21 -2.02658 0.00110 0.00000 0.02136 0.02148 -2.00510 D22 -0.61110 0.00105 0.00000 -0.04801 -0.04802 -0.65913 D23 2.86567 0.00054 0.00000 -0.02999 -0.03008 2.83559 D24 3.13052 -0.00101 0.00000 -0.05472 -0.05433 3.07619 D25 0.32412 -0.00152 0.00000 -0.03669 -0.03640 0.28772 D26 0.56292 0.00008 0.00000 0.00275 0.00297 0.56589 D27 -3.11883 -0.00027 0.00000 -0.00548 -0.00572 -3.12455 D28 -2.91434 0.00058 0.00000 -0.01571 -0.01545 -2.92979 D29 -0.31292 0.00023 0.00000 -0.02394 -0.02414 -0.33706 D30 0.81714 -0.00301 0.00000 -0.01398 -0.01358 0.80357 D31 -1.95327 -0.00174 0.00000 -0.01314 -0.01290 -1.96617 D32 -3.08012 -0.00157 0.00000 0.03990 0.03985 -3.04027 D33 1.08452 -0.00098 0.00000 0.02947 0.02925 1.11377 D34 -1.31867 -0.00225 0.00000 0.06527 0.06548 -1.25318 D35 1.51345 -0.00064 0.00000 0.06270 0.06270 1.57615 D36 -0.60509 -0.00005 0.00000 0.05227 0.05209 -0.55300 D37 -3.00828 -0.00132 0.00000 0.08808 0.08833 -2.91995 D38 -1.01696 0.00058 0.00000 0.04290 0.04278 -0.97418 D39 -3.13550 0.00117 0.00000 0.03247 0.03217 -3.10333 D40 0.74450 -0.00010 0.00000 0.06828 0.06841 0.81290 D41 -0.75173 -0.00015 0.00000 0.03307 0.03339 -0.71834 D42 2.05419 0.00035 0.00000 0.01460 0.01497 2.06916 Item Value Threshold Converged? Maximum Force 0.007187 0.000450 NO RMS Force 0.002080 0.000300 NO Maximum Displacement 0.129386 0.001800 NO RMS Displacement 0.045202 0.001200 NO Predicted change in Energy=-1.517603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036577 0.736075 -1.104132 2 6 0 -0.059952 1.231331 -0.404471 3 6 0 -0.163720 1.073995 0.970406 4 6 0 0.855250 -1.265910 -0.875799 5 6 0 0.628354 -1.413232 0.488192 6 6 0 -0.526368 -0.894274 1.055198 7 1 0 1.032841 0.840086 -2.175780 8 1 0 -0.963382 1.416418 -0.959907 9 1 0 1.468211 -1.621284 1.126758 10 1 0 -1.416821 -0.876729 0.454347 11 1 0 -0.715142 -0.982759 2.109971 12 1 0 2.017872 0.787622 -0.670420 13 1 0 -1.023082 1.423722 1.512891 14 1 0 0.741684 1.060451 1.548672 15 1 0 0.033375 -1.340581 -1.562347 16 1 0 1.790486 -1.627590 -1.267065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391826 0.000000 3 C 2.420457 1.387736 0.000000 4 C 2.023107 2.701103 3.149910 0.000000 5 C 2.705857 2.874774 2.654470 1.390561 0.000000 6 C 3.124667 2.620377 2.003194 2.403275 1.387154 7 H 1.076690 2.117736 3.374161 2.481271 3.512520 8 H 2.117429 1.076546 2.117268 3.241818 3.554931 9 H 3.274190 3.580134 3.154707 2.124205 1.075366 10 H 3.324027 2.650014 2.375268 2.661402 2.114645 11 H 4.043929 3.413779 2.415142 3.385429 2.149524 12 H 1.074105 2.141252 2.744752 2.368727 2.849018 13 H 3.400568 2.154277 1.074756 4.058090 3.438831 14 H 2.688782 2.118157 1.074398 3.361981 2.693802 15 H 2.351356 2.822076 3.504834 1.073499 2.136349 16 H 2.486330 3.513064 4.015441 1.076368 2.115994 6 7 8 9 10 6 C 0.000000 7 H 3.984765 0.000000 8 H 3.096923 2.407366 0.000000 9 H 2.124150 4.141817 4.415252 0.000000 10 H 1.074353 3.983197 2.732077 3.054490 0.000000 11 H 1.075179 4.974522 3.904078 2.478195 1.801301 12 H 3.504239 1.799763 3.060565 3.055291 3.978980 13 H 2.414398 4.263067 2.473530 3.953189 2.562737 14 H 2.381685 3.742309 3.054003 2.810259 3.099896 15 H 2.713677 2.475992 2.992909 3.060855 2.526912 16 H 3.361320 2.736643 4.116324 2.415428 3.716702 11 12 13 14 15 11 H 0.000000 12 H 4.281844 0.000000 13 H 2.498496 3.797219 0.000000 14 H 2.571402 2.574385 1.802123 0.000000 15 H 3.764868 3.043519 4.267852 3.993131 0.000000 16 H 4.254216 2.498188 4.995481 4.031616 1.804717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840970 1.320516 -0.205423 2 6 0 1.399724 0.137242 0.268749 3 6 0 1.092860 -1.084359 -0.313776 4 6 0 -1.126983 1.089820 0.203112 5 6 0 -1.405007 -0.187062 -0.272213 6 6 0 -0.798483 -1.288318 0.313926 7 1 0 1.074013 2.229071 0.323236 8 1 0 1.778792 0.133771 1.276344 9 1 0 -1.807612 -0.286966 -1.264352 10 1 0 -0.580302 -1.241398 1.364845 11 1 0 -0.986582 -2.283424 -0.047176 12 1 0 0.697934 1.461469 -1.260588 13 1 0 1.493749 -2.005595 0.067951 14 1 0 0.879210 -1.104340 -1.366527 15 1 0 -0.998794 1.248288 1.257084 16 1 0 -1.568900 1.922098 -0.317070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970129 4.0592310 2.4846817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.1489368605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.617508803 A.U. after 14 cycles Convg = 0.2761D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852658 0.002786002 0.002185667 2 6 -0.000151346 0.001829441 -0.002516018 3 6 0.003952863 -0.005632925 -0.000080317 4 6 -0.000347443 -0.001643637 0.000262977 5 6 -0.000214803 0.000331021 -0.001498049 6 6 -0.002718429 0.001352498 0.000957764 7 1 0.001036251 -0.001924951 0.000135489 8 1 0.000277264 0.001221448 0.000295651 9 1 -0.000064787 -0.000030234 0.000240939 10 1 -0.001077580 -0.001587541 0.001800514 11 1 0.001711802 -0.003035911 0.000246879 12 1 -0.000717126 0.001903761 0.001407136 13 1 -0.000677313 0.003102806 -0.002928986 14 1 -0.000656151 0.002249123 0.001004723 15 1 -0.000727524 -0.002465632 0.000889204 16 1 -0.000478337 0.001544730 -0.002403573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632925 RMS 0.001817033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004091072 RMS 0.001395589 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.15301 0.00041 0.00853 0.01081 0.01509 Eigenvalues --- 0.01766 0.01860 0.01932 0.02188 0.02200 Eigenvalues --- 0.02419 0.02671 0.03386 0.04219 0.04783 Eigenvalues --- 0.05156 0.06346 0.07025 0.07421 0.07678 Eigenvalues --- 0.08207 0.08507 0.09454 0.13614 0.13680 Eigenvalues --- 0.14058 0.15895 0.26840 0.37911 0.37955 Eigenvalues --- 0.38182 0.38218 0.38672 0.38676 0.38762 Eigenvalues --- 0.38794 0.38813 0.38959 0.44718 0.45384 Eigenvalues --- 0.55022 0.625111000.000001000.000001000.00000 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: A7 A25 A13 A28 D9 1 0.27846 -0.26177 -0.26034 0.25666 -0.21134 D6 D30 D1 R4 D25 1 -0.20875 -0.16992 -0.16770 0.15948 -0.15902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03140 -0.13903 -0.00070 -0.15301 2 R2 0.00173 -0.00179 -0.00361 0.00041 3 R3 0.00145 0.00315 0.00028 0.00853 4 R4 -0.03420 0.15948 0.00013 0.01081 5 R5 0.00000 0.00005 -0.00134 0.01509 6 R6 0.66024 -0.04764 -0.00082 0.01766 7 R7 -0.00171 0.00280 -0.00005 0.01860 8 R8 -0.00142 -0.00159 -0.00089 0.01932 9 R9 -0.03081 -0.14395 -0.00058 0.02188 10 R10 -0.00142 0.00451 -0.00068 0.02200 11 R11 -0.00172 -0.00006 -0.00063 0.02419 12 R12 0.03378 0.15245 -0.00110 0.02671 13 R13 0.00000 0.00016 0.00111 0.03386 14 R14 0.00145 -0.00270 -0.00132 0.04219 15 R15 0.00174 0.00114 -0.00013 0.04783 16 R16 -0.65730 0.05598 -0.00007 0.05156 17 A1 -0.00046 0.10651 0.00115 0.06346 18 A2 -0.01698 0.01032 0.00140 0.07025 19 A3 -0.01539 -0.00391 -0.00003 0.07421 20 A4 0.00216 -0.00363 0.00008 0.07678 21 A5 0.00801 0.02874 -0.00013 0.08207 22 A6 -0.01010 -0.02795 0.00085 0.08507 23 A7 -0.07364 0.27846 0.00489 0.09454 24 A8 0.00266 -0.14470 0.00076 0.13614 25 A9 0.01068 0.00678 -0.00265 0.13680 26 A10 0.01886 -0.03392 -0.00315 0.14058 27 A11 -0.00604 0.01595 -0.00089 0.15895 28 A12 0.01574 0.00449 -0.00704 0.26840 29 A13 -0.07253 -0.26034 0.00033 0.37911 30 A14 -0.00990 -0.01133 -0.00011 0.37955 31 A15 0.01583 0.06942 0.00024 0.38182 32 A16 0.01626 0.01230 -0.00023 0.38218 33 A17 0.00031 0.12750 -0.00014 0.38672 34 A18 0.01579 -0.02557 -0.00010 0.38676 35 A19 -0.00207 0.02214 -0.00002 0.38762 36 A20 -0.00730 0.01794 0.00006 0.38794 37 A21 0.00973 -0.03602 -0.00027 0.38813 38 A22 -0.01041 0.01262 0.00113 0.38959 39 A23 -0.00451 -0.13670 -0.00088 0.44718 40 A24 -0.01604 0.00983 0.00025 0.45384 41 A25 0.07366 -0.26177 -0.00535 0.55022 42 A26 -0.01588 0.06505 -0.00471 0.62511 43 A27 0.00963 -0.01711 0.000001000.00000 44 A28 0.07302 0.25666 0.000001000.00000 45 A29 0.00758 0.02548 0.000001000.00000 46 A30 -0.01974 -0.06632 0.000001000.00000 47 D1 0.05218 -0.16770 0.000001000.00000 48 D2 0.05409 -0.15350 0.000001000.00000 49 D3 -0.01083 0.03113 0.000001000.00000 50 D4 -0.00893 0.04533 0.000001000.00000 51 D5 0.05934 -0.14432 0.000001000.00000 52 D6 0.05590 -0.20875 0.000001000.00000 53 D7 -0.01172 0.07746 0.000001000.00000 54 D8 0.06116 -0.14691 0.000001000.00000 55 D9 0.05772 -0.21134 0.000001000.00000 56 D10 -0.00990 0.07488 0.000001000.00000 57 D11 0.00391 -0.10264 0.000001000.00000 58 D12 0.04115 -0.04026 0.000001000.00000 59 D13 0.08856 0.00667 0.000001000.00000 60 D14 -0.08753 0.00308 0.000001000.00000 61 D15 -0.05028 0.06546 0.000001000.00000 62 D16 -0.00288 0.11238 0.000001000.00000 63 D17 -0.03868 -0.00400 0.000001000.00000 64 D18 -0.00144 0.05838 0.000001000.00000 65 D19 0.04597 0.10531 0.000001000.00000 66 D20 -0.06123 -0.15368 0.000001000.00000 67 D21 -0.06430 -0.15900 0.000001000.00000 68 D22 0.01207 0.04246 0.000001000.00000 69 D23 0.00899 0.03713 0.000001000.00000 70 D24 -0.05082 -0.15370 0.000001000.00000 71 D25 -0.05389 -0.15902 0.000001000.00000 72 D26 0.00933 0.06948 0.000001000.00000 73 D27 -0.05784 -0.15560 0.000001000.00000 74 D28 0.00899 0.08569 0.000001000.00000 75 D29 -0.05818 -0.13939 0.000001000.00000 76 D30 0.06265 -0.16992 0.000001000.00000 77 D31 0.06455 -0.15572 0.000001000.00000 78 D32 -0.00458 -0.11694 0.000001000.00000 79 D33 0.03801 -0.02742 0.000001000.00000 80 D34 0.08690 -0.00485 0.000001000.00000 81 D35 -0.08868 0.02078 0.000001000.00000 82 D36 -0.04610 0.11029 0.000001000.00000 83 D37 0.00280 0.13287 0.000001000.00000 84 D38 -0.04061 -0.06050 0.000001000.00000 85 D39 0.00197 0.02901 0.000001000.00000 86 D40 0.05087 0.05159 0.000001000.00000 87 D41 -0.06175 -0.14123 0.000001000.00000 88 D42 -0.06209 -0.12502 0.000001000.00000 RFO step: Lambda0=3.175825580D-06 Lambda=-3.98531680D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.04159045 RMS(Int)= 0.00087985 Iteration 2 RMS(Cart)= 0.00089456 RMS(Int)= 0.00029209 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00029209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63017 -0.00372 0.00000 -0.00235 -0.00190 2.62827 R2 2.03465 -0.00032 0.00000 -0.00027 -0.00027 2.03438 R3 2.02976 0.00000 0.00000 -0.00007 -0.00007 2.02969 R4 2.62244 -0.00285 0.00000 0.00099 0.00136 2.62380 R5 2.03438 -0.00018 0.00000 -0.00012 -0.00012 2.03425 R6 5.95247 0.00199 0.00000 -0.01219 -0.01264 5.93983 R7 2.03100 0.00007 0.00000 0.00070 0.00070 2.03169 R8 2.03032 -0.00004 0.00000 -0.00026 -0.00026 2.03006 R9 2.62778 0.00010 0.00000 -0.00223 -0.00185 2.62593 R10 2.02862 0.00016 0.00000 0.00032 0.00032 2.02894 R11 2.03404 -0.00006 0.00000 -0.00018 -0.00018 2.03386 R12 2.62134 0.00004 0.00000 0.00195 0.00240 2.62374 R13 2.03215 0.00010 0.00000 0.00026 0.00026 2.03241 R14 2.03023 -0.00014 0.00000 -0.00023 -0.00023 2.03000 R15 2.03179 0.00019 0.00000 0.00044 0.00044 2.03223 R16 5.90476 0.00409 0.00000 0.01347 0.01320 5.91796 A1 2.05243 -0.00180 0.00000 0.01053 0.00992 2.06235 A2 2.09405 -0.00054 0.00000 -0.00553 -0.00556 2.08849 A3 1.98278 0.00124 0.00000 0.00348 0.00375 1.98653 A4 2.11367 -0.00345 0.00000 -0.00530 -0.00466 2.10902 A5 2.05213 0.00199 0.00000 0.00262 0.00234 2.05447 A6 2.05771 0.00149 0.00000 0.00321 0.00292 2.06064 A7 1.02318 0.00209 0.00000 -0.00755 -0.00778 1.01540 A8 2.12113 -0.00166 0.00000 -0.01917 -0.01960 2.10153 A9 2.06196 0.00046 0.00000 0.00452 0.00439 2.06635 A10 2.49183 -0.00015 0.00000 -0.01873 -0.01910 2.47272 A11 1.60429 0.00091 0.00000 0.03937 0.03943 1.64372 A12 1.98915 -0.00025 0.00000 0.00238 0.00240 1.99155 A13 0.98963 0.00189 0.00000 0.00460 0.00469 0.99432 A14 1.75061 0.00090 0.00000 -0.03696 -0.03690 1.71371 A15 2.40945 -0.00127 0.00000 0.02998 0.02980 2.43925 A16 2.08867 -0.00044 0.00000 -0.00291 -0.00302 2.08564 A17 2.05187 -0.00057 0.00000 0.01471 0.01423 2.06611 A18 1.99256 0.00004 0.00000 -0.00299 -0.00278 1.98978 A19 2.09109 -0.00020 0.00000 0.00819 0.00893 2.10002 A20 2.06636 0.00047 0.00000 -0.00326 -0.00357 2.06280 A21 2.07121 0.00011 0.00000 -0.00380 -0.00415 2.06706 A22 2.05721 0.00005 0.00000 0.00941 0.00958 2.06678 A23 2.11339 -0.00002 0.00000 -0.01440 -0.01552 2.09787 A24 1.98720 -0.00101 0.00000 0.00044 0.00095 1.98816 A25 0.98147 0.00344 0.00000 0.00915 0.00934 0.99081 A26 2.39866 -0.00071 0.00000 0.03357 0.03345 2.43211 A27 1.77519 -0.00104 0.00000 -0.04634 -0.04634 1.72885 A28 1.04297 0.00006 0.00000 -0.01889 -0.01914 1.02384 A29 1.59037 0.00217 0.00000 0.05010 0.05023 1.64060 A30 2.51274 -0.00060 0.00000 -0.03111 -0.03162 2.48112 D1 3.08221 0.00086 0.00000 0.01203 0.01234 3.09455 D2 0.31246 0.00040 0.00000 0.00969 0.00987 0.32234 D3 -0.66322 -0.00067 0.00000 0.02830 0.02823 -0.63498 D4 2.85023 -0.00113 0.00000 0.02596 0.02576 2.87599 D5 -0.72976 -0.00076 0.00000 -0.01490 -0.01492 -0.74468 D6 -3.10434 -0.00151 0.00000 0.00479 0.00450 -3.09984 D7 0.55546 0.00168 0.00000 0.03043 0.03038 0.58584 D8 2.03883 -0.00020 0.00000 -0.01268 -0.01257 2.02626 D9 -0.33574 -0.00096 0.00000 0.00701 0.00685 -0.32889 D10 -2.95913 0.00223 0.00000 0.03265 0.03273 -2.92640 D11 -3.04365 -0.00001 0.00000 -0.05023 -0.05018 -3.09383 D12 -0.96926 -0.00141 0.00000 -0.03044 -0.03038 -0.99965 D13 1.57118 -0.00179 0.00000 -0.06201 -0.06221 1.50897 D14 -1.26139 -0.00023 0.00000 -0.08537 -0.08517 -1.34656 D15 0.81300 -0.00163 0.00000 -0.06558 -0.06538 0.74762 D16 -2.92975 -0.00201 0.00000 -0.09715 -0.09720 -3.02695 D17 1.10741 0.00079 0.00000 -0.03082 -0.03079 1.07662 D18 -3.10139 -0.00061 0.00000 -0.01103 -0.01099 -3.11238 D19 -0.56095 -0.00099 0.00000 -0.04259 -0.04282 -0.60376 D20 0.78337 0.00262 0.00000 -0.01402 -0.01390 0.76947 D21 -2.00510 0.00138 0.00000 -0.01675 -0.01684 -2.02194 D22 -0.65913 -0.00017 0.00000 0.03129 0.03129 -0.62783 D23 2.83559 -0.00141 0.00000 0.02856 0.02836 2.86395 D24 3.07619 0.00155 0.00000 0.01645 0.01678 3.09297 D25 0.28772 0.00031 0.00000 0.01371 0.01384 0.30156 D26 0.56589 0.00052 0.00000 0.02630 0.02633 0.59222 D27 -3.12455 -0.00175 0.00000 0.01752 0.01691 -3.10764 D28 -2.92979 0.00184 0.00000 0.02917 0.02940 -2.90040 D29 -0.33706 -0.00044 0.00000 0.02038 0.01998 -0.31708 D30 0.80357 0.00054 0.00000 -0.02505 -0.02496 0.77860 D31 -1.96617 0.00009 0.00000 -0.02739 -0.02743 -1.99361 D32 -3.04027 -0.00108 0.00000 -0.05299 -0.05313 -3.09340 D33 1.11377 0.00035 0.00000 -0.03695 -0.03692 1.07685 D34 -1.25318 -0.00085 0.00000 -0.09284 -0.09237 -1.34556 D35 1.57615 -0.00218 0.00000 -0.06005 -0.06051 1.51563 D36 -0.55300 -0.00075 0.00000 -0.04401 -0.04430 -0.59730 D37 -2.91995 -0.00195 0.00000 -0.09990 -0.09975 -3.01971 D38 -0.97418 -0.00149 0.00000 -0.03080 -0.03097 -1.00515 D39 -3.10333 -0.00007 0.00000 -0.01477 -0.01476 -3.11809 D40 0.81290 -0.00127 0.00000 -0.07066 -0.07021 0.74270 D41 -0.71834 -0.00244 0.00000 -0.02124 -0.02133 -0.73966 D42 2.06916 -0.00113 0.00000 -0.01837 -0.01826 2.05090 Item Value Threshold Converged? Maximum Force 0.004091 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.133824 0.001800 NO RMS Displacement 0.041719 0.001200 NO Predicted change in Energy=-1.354134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060464 0.732790 -1.086814 2 6 0 -0.053743 1.228721 -0.418246 3 6 0 -0.189433 1.069487 0.954356 4 6 0 0.830910 -1.260980 -0.891630 5 6 0 0.633226 -1.409129 0.475816 6 6 0 -0.508124 -0.897525 1.078558 7 1 0 1.100824 0.841325 -2.157116 8 1 0 -0.942026 1.416582 -0.996580 9 1 0 1.488872 -1.617402 1.093229 10 1 0 -1.425898 -0.899902 0.520293 11 1 0 -0.644325 -0.985819 2.141648 12 1 0 2.022963 0.763288 -0.611119 13 1 0 -1.071311 1.421655 1.458506 14 1 0 0.697470 1.083333 1.560366 15 1 0 -0.011198 -1.309763 -1.555890 16 1 0 1.747513 -1.629319 -1.318865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390822 0.000000 3 C 2.417019 1.388454 0.000000 4 C 2.016411 2.684272 3.143222 0.000000 5 C 2.685547 2.868715 2.655054 1.389581 0.000000 6 C 3.131649 2.639660 1.996529 2.409720 1.388422 7 H 1.076548 2.122915 3.376104 2.468602 3.495071 8 H 2.117942 1.076481 2.119676 3.213045 3.554436 9 H 3.234118 3.572763 3.171020 2.121230 1.075503 10 H 3.380898 2.700871 2.365535 2.686464 2.121623 11 H 4.035206 3.435990 2.416790 3.384200 2.141571 12 H 1.074067 2.136945 2.727483 2.365870 2.798606 13 H 3.390818 2.143564 1.075126 4.042043 3.447385 14 H 2.694848 2.121406 1.074261 3.394981 2.718960 15 H 2.353830 2.782076 3.463227 1.073670 2.133773 16 H 2.470920 3.496288 4.025277 1.076273 2.123911 6 7 8 9 10 6 C 0.000000 7 H 4.010224 0.000000 8 H 3.138401 2.418884 0.000000 9 H 2.122836 4.093979 4.413800 0.000000 10 H 1.074232 4.072434 2.810896 3.055970 0.000000 11 H 1.075411 4.986319 3.963412 2.459393 1.801952 12 H 3.466945 1.801814 3.060479 2.976196 3.992610 13 H 2.416637 4.257661 2.458494 3.990467 2.528953 14 H 2.368416 3.747124 3.055647 2.852807 3.086044 15 H 2.712414 2.495044 2.934659 3.059850 2.545565 16 H 3.372099 2.687928 4.076150 2.425950 3.739665 11 12 13 14 15 11 H 0.000000 12 H 4.213256 0.000000 13 H 2.538686 3.780386 0.000000 14 H 2.533711 2.564119 1.803724 0.000000 15 H 3.765313 3.054168 4.203697 3.992515 0.000000 16 H 4.255600 2.510248 4.996799 4.092804 1.803153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903758 1.268965 -0.232855 2 6 0 1.404437 0.072905 0.270281 3 6 0 1.032913 -1.144027 -0.285461 4 6 0 -1.054739 1.148202 0.231492 5 6 0 -1.407434 -0.098167 -0.271604 6 6 0 -0.877211 -1.254375 0.284959 7 1 0 1.185661 2.184484 0.258380 8 1 0 1.787622 0.074370 1.276252 9 1 0 -1.813443 -0.148214 -1.266270 10 1 0 -0.680272 -1.269676 1.340874 11 1 0 -1.127093 -2.216301 -0.125852 12 1 0 0.743129 1.375316 -1.289504 13 1 0 1.393898 -2.066233 0.133015 14 1 0 0.842700 -1.186334 -1.341901 15 1 0 -0.894055 1.266313 1.286479 16 1 0 -1.448493 2.025260 -0.252338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920118 4.0788921 2.4871286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 232.2793347452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.618590031 A.U. after 12 cycles Convg = 0.7929D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313892 0.002876289 0.001851948 2 6 0.000664830 0.001181658 -0.002941733 3 6 0.002691842 -0.003876425 0.000871773 4 6 -0.001424490 -0.001295801 0.000270159 5 6 0.000594194 -0.001643765 -0.001479292 6 6 -0.002123338 0.002102574 -0.000126932 7 1 0.000696273 -0.001381164 0.000219801 8 1 0.000274445 0.001054245 0.000350391 9 1 0.000007293 -0.000036645 0.000269612 10 1 -0.000651902 -0.001868275 0.001106885 11 1 0.000846546 -0.002412031 0.000083506 12 1 -0.000417433 0.002205386 0.000588012 13 1 -0.000108330 0.002275898 -0.001483061 14 1 -0.000507286 0.002404140 0.000706564 15 1 -0.000586872 -0.002602937 0.000719673 16 1 -0.000269663 0.001016854 -0.001007306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876425 RMS 0.001499116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003957060 RMS 0.001327127 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 15 16 17 18 19 20 21 Eigenvalues --- -0.15086 0.00695 0.00791 0.01185 0.01615 Eigenvalues --- 0.01659 0.01865 0.01937 0.02098 0.02203 Eigenvalues --- 0.02544 0.02664 0.03466 0.04294 0.04874 Eigenvalues --- 0.05047 0.06348 0.07053 0.07438 0.07680 Eigenvalues --- 0.08274 0.08765 0.09841 0.13635 0.13863 Eigenvalues --- 0.14135 0.16044 0.27921 0.37913 0.37956 Eigenvalues --- 0.38184 0.38222 0.38672 0.38677 0.38762 Eigenvalues --- 0.38801 0.38814 0.38985 0.44784 0.45413 Eigenvalues --- 0.55396 0.625821000.000001000.000001000.00000 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: A7 A13 A25 A28 D6 1 0.27324 -0.26120 -0.25836 0.25083 -0.21267 D9 D30 D31 D24 D25 1 -0.20961 -0.17304 -0.16496 -0.16483 -0.16141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03208 -0.14139 0.00107 -0.15086 2 R2 0.00173 -0.00157 -0.00241 0.00695 3 R3 0.00144 0.00289 0.00065 0.00791 4 R4 -0.03328 0.15693 -0.00041 0.01185 5 R5 0.00000 0.00011 -0.00149 0.01615 6 R6 0.65957 -0.04914 0.00051 0.01659 7 R7 -0.00172 0.00258 -0.00005 0.01865 8 R8 -0.00143 -0.00183 -0.00072 0.01937 9 R9 -0.03182 -0.14479 -0.00042 0.02098 10 R10 -0.00143 0.00428 -0.00042 0.02203 11 R11 -0.00172 0.00006 -0.00025 0.02544 12 R12 0.03305 0.15044 -0.00068 0.02664 13 R13 0.00000 0.00031 0.00085 0.03466 14 R14 0.00144 -0.00223 -0.00097 0.04294 15 R15 0.00173 0.00116 -0.00035 0.04874 16 R16 -0.65831 0.03640 -0.00010 0.05047 17 A1 -0.00182 0.11055 0.00091 0.06348 18 A2 -0.01507 0.00318 0.00121 0.07053 19 A3 -0.01538 -0.00119 0.00001 0.07438 20 A4 0.00119 -0.01039 0.00009 0.07680 21 A5 0.00844 0.03179 -0.00013 0.08274 22 A6 -0.00958 -0.02259 -0.00008 0.08765 23 A7 -0.07334 0.27324 0.00485 0.09841 24 A8 0.00234 -0.14723 -0.00015 0.13635 25 A9 0.01221 -0.00490 -0.00009 0.13863 26 A10 0.01789 -0.02523 -0.00183 0.14135 27 A11 -0.00736 0.01564 -0.00096 0.16044 28 A12 0.01579 0.00758 -0.00803 0.27921 29 A13 -0.07257 -0.26120 0.00019 0.37913 30 A14 -0.00876 -0.01042 -0.00010 0.37956 31 A15 0.01604 0.06532 0.00004 0.38184 32 A16 0.01456 0.01155 -0.00037 0.38222 33 A17 0.00169 0.13267 -0.00003 0.38672 34 A18 0.01555 -0.02673 -0.00007 0.38677 35 A19 -0.00120 0.02512 0.00003 0.38762 36 A20 -0.00774 0.01357 0.00025 0.38801 37 A21 0.00907 -0.03738 -0.00027 0.38814 38 A22 -0.01222 0.00658 0.00142 0.38985 39 A23 -0.00307 -0.12732 -0.00181 0.44784 40 A24 -0.01589 0.00282 0.00003 0.45413 41 A25 0.07311 -0.25836 -0.00598 0.55396 42 A26 -0.01602 0.07665 -0.00241 0.62582 43 A27 0.00889 -0.03161 0.000001000.00000 44 A28 0.07307 0.25083 0.000001000.00000 45 A29 0.00788 0.03697 0.000001000.00000 46 A30 -0.01820 -0.06784 0.000001000.00000 47 D1 0.05282 -0.15689 0.000001000.00000 48 D2 0.05464 -0.14881 0.000001000.00000 49 D3 -0.01105 0.04865 0.000001000.00000 50 D4 -0.00923 0.05672 0.000001000.00000 51 D5 0.06019 -0.14265 0.000001000.00000 52 D6 0.05487 -0.21267 0.000001000.00000 53 D7 -0.01132 0.07623 0.000001000.00000 54 D8 0.06207 -0.13958 0.000001000.00000 55 D9 0.05675 -0.20961 0.000001000.00000 56 D10 -0.00944 0.07929 0.000001000.00000 57 D11 0.00161 -0.10273 0.000001000.00000 58 D12 0.04026 -0.02718 0.000001000.00000 59 D13 0.08833 0.00650 0.000001000.00000 60 D14 -0.08787 -0.01640 0.000001000.00000 61 D15 -0.04922 0.05915 0.000001000.00000 62 D16 -0.00115 0.09283 0.000001000.00000 63 D17 -0.03935 -0.00736 0.000001000.00000 64 D18 -0.00070 0.06819 0.000001000.00000 65 D19 0.04737 0.10187 0.000001000.00000 66 D20 -0.06152 -0.15788 0.000001000.00000 67 D21 -0.06373 -0.15446 0.000001000.00000 68 D22 0.01154 0.04503 0.000001000.00000 69 D23 0.00933 0.04844 0.000001000.00000 70 D24 -0.05245 -0.16483 0.000001000.00000 71 D25 -0.05466 -0.16141 0.000001000.00000 72 D26 0.01028 0.08095 0.000001000.00000 73 D27 -0.05580 -0.14843 0.000001000.00000 74 D28 0.00918 0.08760 0.000001000.00000 75 D29 -0.05689 -0.14178 0.000001000.00000 76 D30 0.06229 -0.17304 0.000001000.00000 77 D31 0.06411 -0.16496 0.000001000.00000 78 D32 -0.00193 -0.13031 0.000001000.00000 79 D33 0.03891 -0.04199 0.000001000.00000 80 D34 0.08760 -0.01663 0.000001000.00000 81 D35 -0.08822 0.01605 0.000001000.00000 82 D36 -0.04738 0.10437 0.000001000.00000 83 D37 0.00131 0.12973 0.000001000.00000 84 D38 -0.03992 -0.05654 0.000001000.00000 85 D39 0.00092 0.03178 0.000001000.00000 86 D40 0.04961 0.05713 0.000001000.00000 87 D41 -0.06129 -0.14148 0.000001000.00000 88 D42 -0.06238 -0.13483 0.000001000.00000 RFO step: Lambda0=7.530707030D-06 Lambda=-1.59352016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.03565483 RMS(Int)= 0.00059153 Iteration 2 RMS(Cart)= 0.00056924 RMS(Int)= 0.00020354 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62827 -0.00352 0.00000 -0.00447 -0.00426 2.62401 R2 2.03438 -0.00033 0.00000 -0.00097 -0.00097 2.03341 R3 2.02969 -0.00005 0.00000 -0.00005 -0.00005 2.02964 R4 2.62380 -0.00112 0.00000 0.00312 0.00326 2.62705 R5 2.03425 -0.00023 0.00000 -0.00106 -0.00106 2.03319 R6 5.93983 0.00290 0.00000 0.01117 0.01098 5.95081 R7 2.03169 0.00014 0.00000 0.00167 0.00167 2.03337 R8 2.03006 0.00001 0.00000 0.00026 0.00026 2.03032 R9 2.62593 -0.00151 0.00000 -0.00274 -0.00260 2.62333 R10 2.02894 0.00013 0.00000 0.00068 0.00068 2.02962 R11 2.03386 -0.00018 0.00000 -0.00051 -0.00051 2.03335 R12 2.62374 -0.00011 0.00000 0.00359 0.00380 2.62754 R13 2.03241 0.00017 0.00000 0.00050 0.00050 2.03291 R14 2.03000 -0.00001 0.00000 0.00063 0.00063 2.03064 R15 2.03223 0.00017 0.00000 0.00137 0.00137 2.03361 R16 5.91796 0.00396 0.00000 0.03379 0.03367 5.95163 A1 2.06235 -0.00130 0.00000 0.01156 0.01113 2.07348 A2 2.08849 -0.00048 0.00000 -0.01047 -0.01034 2.07814 A3 1.98653 0.00074 0.00000 -0.00076 -0.00061 1.98592 A4 2.10902 -0.00291 0.00000 -0.00125 -0.00094 2.10808 A5 2.05447 0.00189 0.00000 0.00829 0.00805 2.06251 A6 2.06064 0.00119 0.00000 0.00029 0.00003 2.06067 A7 1.01540 0.00247 0.00000 -0.00901 -0.00897 1.00643 A8 2.10153 -0.00162 0.00000 -0.02656 -0.02686 2.07467 A9 2.06635 0.00032 0.00000 0.00700 0.00674 2.07309 A10 2.47272 -0.00059 0.00000 -0.00658 -0.00727 2.46546 A11 1.64372 0.00104 0.00000 0.04229 0.04198 1.68570 A12 1.99155 -0.00026 0.00000 -0.00214 -0.00270 1.98885 A13 0.99432 0.00194 0.00000 0.01584 0.01594 1.01026 A14 1.71371 0.00089 0.00000 -0.00038 -0.00026 1.71345 A15 2.43925 -0.00134 0.00000 -0.00626 -0.00660 2.43265 A16 2.08564 -0.00035 0.00000 -0.00865 -0.00876 2.07689 A17 2.06611 -0.00092 0.00000 0.00985 0.01002 2.07612 A18 1.98978 0.00025 0.00000 -0.00460 -0.00467 1.98510 A19 2.10002 -0.00161 0.00000 -0.00206 -0.00187 2.09815 A20 2.06280 0.00120 0.00000 0.00217 0.00204 2.06484 A21 2.06706 0.00066 0.00000 -0.00343 -0.00352 2.06355 A22 2.06678 0.00003 0.00000 0.00217 0.00197 2.06875 A23 2.09787 -0.00102 0.00000 -0.02421 -0.02465 2.07322 A24 1.98816 -0.00036 0.00000 0.00084 0.00035 1.98850 A25 0.99081 0.00262 0.00000 0.01482 0.01484 1.00565 A26 2.43211 -0.00096 0.00000 0.01725 0.01700 2.44911 A27 1.72885 -0.00013 0.00000 -0.02646 -0.02647 1.70238 A28 1.02384 0.00168 0.00000 -0.01316 -0.01315 1.01069 A29 1.64060 0.00139 0.00000 0.04486 0.04454 1.68514 A30 2.48112 -0.00079 0.00000 -0.01107 -0.01179 2.46934 D1 3.09455 0.00091 0.00000 0.01364 0.01393 3.10848 D2 0.32234 0.00014 0.00000 -0.00853 -0.00837 0.31397 D3 -0.63498 -0.00075 0.00000 0.01409 0.01411 -0.62087 D4 2.87599 -0.00152 0.00000 -0.00807 -0.00818 2.86781 D5 -0.74468 -0.00161 0.00000 -0.01389 -0.01379 -0.75847 D6 -3.09984 -0.00190 0.00000 -0.01187 -0.01205 -3.11188 D7 0.58584 0.00133 0.00000 0.03241 0.03236 0.61820 D8 2.02626 -0.00070 0.00000 0.00998 0.01013 2.03639 D9 -0.32889 -0.00099 0.00000 0.01201 0.01187 -0.31702 D10 -2.92640 0.00224 0.00000 0.05629 0.05627 -2.87012 D11 -3.09383 -0.00009 0.00000 -0.03252 -0.03258 -3.12641 D12 -0.99965 -0.00151 0.00000 -0.04606 -0.04609 -1.04574 D13 1.50897 -0.00145 0.00000 -0.06959 -0.06959 1.43938 D14 -1.34656 0.00036 0.00000 -0.08461 -0.08463 -1.43120 D15 0.74762 -0.00106 0.00000 -0.09815 -0.09815 0.64947 D16 -3.02695 -0.00100 0.00000 -0.12168 -0.12164 3.13459 D17 1.07662 0.00095 0.00000 -0.01483 -0.01484 1.06178 D18 -3.11238 -0.00047 0.00000 -0.02837 -0.02836 -3.14074 D19 -0.60376 -0.00042 0.00000 -0.05191 -0.05186 -0.65562 D20 0.76947 0.00214 0.00000 0.00104 0.00106 0.77053 D21 -2.02194 0.00122 0.00000 0.01222 0.01219 -2.00975 D22 -0.62783 -0.00069 0.00000 -0.01591 -0.01582 -0.64365 D23 2.86395 -0.00160 0.00000 -0.00473 -0.00469 2.85926 D24 3.09297 0.00114 0.00000 -0.00818 -0.00804 3.08492 D25 0.30156 0.00022 0.00000 0.00301 0.00309 0.30465 D26 0.59222 0.00079 0.00000 0.03517 0.03513 0.62735 D27 -3.10764 -0.00196 0.00000 -0.00597 -0.00622 -3.11386 D28 -2.90040 0.00182 0.00000 0.02507 0.02510 -2.87530 D29 -0.31708 -0.00094 0.00000 -0.01607 -0.01625 -0.33332 D30 0.77860 0.00122 0.00000 -0.00434 -0.00433 0.77427 D31 -1.99361 0.00045 0.00000 -0.02650 -0.02663 -2.02024 D32 -3.09340 -0.00047 0.00000 -0.02695 -0.02698 -3.12038 D33 1.07685 0.00090 0.00000 -0.00331 -0.00320 1.07364 D34 -1.34556 0.00014 0.00000 -0.07900 -0.07886 -1.42441 D35 1.51563 -0.00176 0.00000 -0.05281 -0.05306 1.46258 D36 -0.59730 -0.00039 0.00000 -0.02917 -0.02928 -0.62659 D37 -3.01971 -0.00115 0.00000 -0.10486 -0.10494 -3.12464 D38 -1.00515 -0.00146 0.00000 -0.02488 -0.02498 -1.03013 D39 -3.11809 -0.00009 0.00000 -0.00125 -0.00121 -3.11929 D40 0.74270 -0.00085 0.00000 -0.07694 -0.07686 0.66584 D41 -0.73966 -0.00227 0.00000 -0.01522 -0.01503 -0.75470 D42 2.05090 -0.00125 0.00000 -0.02533 -0.02506 2.02584 Item Value Threshold Converged? Maximum Force 0.003957 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.101975 0.001800 NO RMS Displacement 0.035692 0.001200 NO Predicted change in Energy=-8.634323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077095 0.731368 -1.075013 2 6 0 -0.044058 1.234489 -0.428481 3 6 0 -0.200362 1.085145 0.944785 4 6 0 0.805829 -1.259605 -0.900786 5 6 0 0.634504 -1.418977 0.467558 6 6 0 -0.502000 -0.918975 1.093388 7 1 0 1.150868 0.837719 -2.143235 8 1 0 -0.919697 1.442731 -1.017969 9 1 0 1.503255 -1.614820 1.071044 10 1 0 -1.436624 -0.953865 0.564283 11 1 0 -0.599151 -1.032615 2.159089 12 1 0 2.025104 0.755730 -0.570781 13 1 0 -1.094181 1.462571 1.410017 14 1 0 0.670473 1.130248 1.572432 15 1 0 -0.051622 -1.326267 -1.544117 16 1 0 1.716752 -1.607537 -1.355701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388568 0.000000 3 C 2.415914 1.390177 0.000000 4 C 2.016907 2.676918 3.149033 0.000000 5 C 2.683169 2.881703 2.682419 1.388207 0.000000 6 C 3.149466 2.676415 2.032133 2.408978 1.390434 7 H 1.076034 2.127359 3.379779 2.462011 3.489348 8 H 2.120488 1.075920 2.120781 3.208394 3.579344 9 H 3.208079 3.572298 3.195006 2.121484 1.075768 10 H 3.441815 2.777357 2.414682 2.696016 2.124913 11 H 4.047327 3.484739 2.473556 3.374660 2.128957 12 H 1.074041 2.128589 2.712591 2.378468 2.782313 13 H 3.380010 2.129519 1.076012 4.044761 3.489970 14 H 2.708028 2.127222 1.074397 3.441878 2.778594 15 H 2.393307 2.793237 3.468668 1.074030 2.127487 16 H 2.440988 3.469481 4.027170 1.076004 2.128636 6 7 8 9 10 6 C 0.000000 7 H 4.036542 0.000000 8 H 3.195301 2.433003 0.000000 9 H 2.122674 4.058413 4.425301 0.000000 10 H 1.074566 4.151571 2.917945 3.055578 0.000000 11 H 1.076138 5.007066 4.040270 2.437809 1.803045 12 H 3.458373 1.801005 3.056763 2.930431 4.024257 13 H 2.474407 4.249268 2.434328 4.041275 2.582962 14 H 2.409043 3.757996 3.055563 2.912098 3.130455 15 H 2.706503 2.547108 2.949192 3.056136 2.549954 16 H 3.375650 2.630534 4.045869 2.436129 3.749321 11 12 13 14 15 11 H 0.000000 12 H 4.187730 0.000000 13 H 2.651814 3.762063 0.000000 14 H 2.575672 2.562938 1.803003 0.000000 15 H 3.754964 3.097560 4.194216 4.033455 0.000000 16 H 4.248257 2.509225 4.997609 4.142961 1.800489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987728 1.201101 -0.245198 2 6 0 1.411655 -0.013387 0.277704 3 6 0 0.971916 -1.214667 -0.266489 4 6 0 -0.968123 1.212017 0.247185 5 6 0 -1.415467 0.008276 -0.280081 6 6 0 -0.988894 -1.196791 0.266869 7 1 0 1.323587 2.111367 0.220059 8 1 0 1.806572 -0.025460 1.278453 9 1 0 -1.800959 0.003158 -1.284395 10 1 0 -0.839709 -1.253873 1.329496 11 1 0 -1.329644 -2.116409 -0.176149 12 1 0 0.832901 1.287606 -1.304495 13 1 0 1.298024 -2.137638 0.180257 14 1 0 0.815208 -1.275166 -1.327673 15 1 0 -0.829828 1.295979 1.308960 16 1 0 -1.269043 2.131141 -0.224453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903588 4.0210738 2.4675445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.6187146240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.619199728 A.U. after 13 cycles Convg = 0.2827D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569309 -0.000898500 0.000456423 2 6 -0.001115716 0.000941707 0.001911776 3 6 -0.000070622 -0.000255334 -0.002478245 4 6 0.001382587 -0.000015634 -0.002618582 5 6 -0.001443792 0.002007234 0.001511664 6 6 0.001822194 -0.002223741 0.000305722 7 1 0.000074630 -0.000571896 -0.000049622 8 1 0.000054386 -0.000075486 -0.000060464 9 1 -0.000007857 -0.000017522 0.000021007 10 1 0.000007803 0.001399637 0.000366568 11 1 -0.000245345 0.000946150 0.000015735 12 1 0.000028983 0.000853991 0.000231552 13 1 -0.000081709 -0.000651588 0.000205235 14 1 -0.000356799 -0.000793670 0.000205651 15 1 -0.000332582 0.000359134 0.000058749 16 1 -0.000285470 -0.001004485 -0.000083170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618582 RMS 0.000975307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002692883 RMS 0.000602222 Search for a saddle point. Step number 22 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 15 16 17 18 19 20 21 22 Eigenvalues --- -0.15838 0.00675 0.00823 0.01064 0.01430 Eigenvalues --- 0.01647 0.01902 0.01937 0.02187 0.02363 Eigenvalues --- 0.02510 0.02634 0.04256 0.04761 0.04862 Eigenvalues --- 0.05349 0.06355 0.07088 0.07433 0.07698 Eigenvalues --- 0.08268 0.09251 0.10260 0.13661 0.13932 Eigenvalues --- 0.14169 0.16330 0.28580 0.37916 0.37956 Eigenvalues --- 0.38185 0.38224 0.38674 0.38677 0.38763 Eigenvalues --- 0.38802 0.38815 0.39008 0.44996 0.45484 Eigenvalues --- 0.55825 0.626381000.000001000.000001000.00000 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: A7 A25 A13 A28 D6 1 0.26436 -0.26142 -0.25865 0.24589 -0.23453 D9 D24 D29 D25 D31 1 -0.20255 -0.20113 -0.18342 -0.17288 -0.17153 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03225 -0.14369 0.00041 -0.15838 2 R2 0.00172 -0.00194 -0.00020 0.00675 3 R3 0.00143 0.00215 -0.00046 0.00823 4 R4 -0.03297 0.15531 -0.00006 0.01064 5 R5 0.00000 -0.00029 0.00011 0.01430 6 R6 0.65871 -0.04181 0.00009 0.01647 7 R7 -0.00172 0.00276 -0.00006 0.01902 8 R8 -0.00143 -0.00185 0.00043 0.01937 9 R9 -0.03207 -0.14401 0.00007 0.02187 10 R10 -0.00143 0.00364 0.00068 0.02363 11 R11 -0.00172 -0.00014 0.00018 0.02510 12 R12 0.03307 0.14998 0.00024 0.02634 13 R13 0.00000 0.00083 0.00035 0.04256 14 R14 0.00143 -0.00112 -0.00079 0.04761 15 R15 0.00172 0.00159 0.00039 0.04862 16 R16 -0.65882 0.05069 -0.00213 0.05349 17 A1 -0.00219 0.11546 -0.00014 0.06355 18 A2 -0.01472 0.00605 -0.00048 0.07088 19 A3 -0.01567 -0.00036 0.00001 0.07433 20 A4 0.00040 -0.00845 -0.00016 0.07698 21 A5 0.00796 0.03699 0.00010 0.08268 22 A6 -0.00840 -0.02088 0.00052 0.09251 23 A7 -0.07322 0.26436 -0.00158 0.10260 24 A8 0.00327 -0.15980 -0.00010 0.13661 25 A9 0.01413 -0.01932 0.00061 0.13932 26 A10 0.01666 0.00410 0.00104 0.14169 27 A11 -0.00878 0.00475 -0.00017 0.16330 28 A12 0.01550 0.01129 0.00192 0.28580 29 A13 -0.07389 -0.25865 0.00049 0.37916 30 A14 -0.00932 0.01534 -0.00003 0.37956 31 A15 0.01763 0.02739 0.00009 0.38185 32 A16 0.01536 0.02122 0.00008 0.38224 33 A17 0.00124 0.13119 -0.00001 0.38674 34 A18 0.01591 -0.02611 -0.00006 0.38677 35 A19 -0.00016 0.02463 0.00002 0.38763 36 A20 -0.00856 0.01060 -0.00010 0.38802 37 A21 0.00879 -0.04160 0.00001 0.38815 38 A22 -0.01428 -0.01169 -0.00040 0.39008 39 A23 -0.00376 -0.13155 -0.00300 0.44996 40 A24 -0.01559 -0.00119 0.00159 0.45484 41 A25 0.07319 -0.26142 0.00168 0.55825 42 A26 -0.01671 0.07424 -0.00151 0.62638 43 A27 0.00883 -0.03487 0.000001000.00000 44 A28 0.07330 0.24589 0.000001000.00000 45 A29 0.00939 0.03180 0.000001000.00000 46 A30 -0.01694 -0.03583 0.000001000.00000 47 D1 0.05357 -0.14295 0.000001000.00000 48 D2 0.05534 -0.16377 0.000001000.00000 49 D3 -0.01106 0.07835 0.000001000.00000 50 D4 -0.00928 0.05753 0.000001000.00000 51 D5 0.06194 -0.13545 0.000001000.00000 52 D6 0.05402 -0.23453 0.000001000.00000 53 D7 -0.01081 0.06648 0.000001000.00000 54 D8 0.06333 -0.10348 0.000001000.00000 55 D9 0.05541 -0.20255 0.000001000.00000 56 D10 -0.00942 0.09846 0.000001000.00000 57 D11 0.00153 -0.06646 0.000001000.00000 58 D12 0.03961 -0.00267 0.000001000.00000 59 D13 0.08792 0.01663 0.000001000.00000 60 D14 -0.08723 -0.02402 0.000001000.00000 61 D15 -0.04914 0.03977 0.000001000.00000 62 D16 -0.00083 0.05907 0.000001000.00000 63 D17 -0.03838 0.02151 0.000001000.00000 64 D18 -0.00030 0.08530 0.000001000.00000 65 D19 0.04801 0.10460 0.000001000.00000 66 D20 -0.06151 -0.14360 0.000001000.00000 67 D21 -0.06352 -0.11536 0.000001000.00000 68 D22 0.01098 0.02175 0.000001000.00000 69 D23 0.00898 0.05000 0.000001000.00000 70 D24 -0.05378 -0.20113 0.000001000.00000 71 D25 -0.05578 -0.17288 0.000001000.00000 72 D26 0.01055 0.08986 0.000001000.00000 73 D27 -0.05416 -0.16579 0.000001000.00000 74 D28 0.00903 0.07222 0.000001000.00000 75 D29 -0.05568 -0.18342 0.000001000.00000 76 D30 0.06147 -0.15071 0.000001000.00000 77 D31 0.06325 -0.17153 0.000001000.00000 78 D32 -0.00076 -0.10337 0.000001000.00000 79 D33 0.03909 -0.01299 0.000001000.00000 80 D34 0.08801 -0.01466 0.000001000.00000 81 D35 -0.08817 0.03946 0.000001000.00000 82 D36 -0.04832 0.12983 0.000001000.00000 83 D37 0.00060 0.12817 0.000001000.00000 84 D38 -0.03962 -0.01832 0.000001000.00000 85 D39 0.00023 0.07205 0.000001000.00000 86 D40 0.04915 0.07039 0.000001000.00000 87 D41 -0.06216 -0.12759 0.000001000.00000 88 D42 -0.06368 -0.14523 0.000001000.00000 RFO step: Lambda0=1.060699149D-06 Lambda=-2.58037232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01401436 RMS(Int)= 0.00009392 Iteration 2 RMS(Cart)= 0.00009228 RMS(Int)= 0.00002737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62401 0.00103 0.00000 0.00215 0.00218 2.62620 R2 2.03341 0.00000 0.00000 0.00008 0.00008 2.03349 R3 2.02964 0.00015 0.00000 0.00050 0.00050 2.03014 R4 2.62705 -0.00172 0.00000 -0.00265 -0.00263 2.62442 R5 2.03319 -0.00003 0.00000 -0.00022 -0.00022 2.03298 R6 5.95081 -0.00060 0.00000 -0.00391 -0.00393 5.94688 R7 2.03337 -0.00007 0.00000 0.00005 0.00005 2.03342 R8 2.03032 -0.00020 0.00000 -0.00055 -0.00055 2.02977 R9 2.62333 0.00269 0.00000 0.00413 0.00414 2.62747 R10 2.02962 0.00021 0.00000 0.00069 0.00069 2.03031 R11 2.03335 0.00012 0.00000 0.00017 0.00017 2.03353 R12 2.62754 -0.00038 0.00000 -0.00334 -0.00331 2.62423 R13 2.03291 0.00001 0.00000 0.00029 0.00029 2.03320 R14 2.03064 -0.00023 0.00000 -0.00059 -0.00059 2.03005 R15 2.03361 -0.00006 0.00000 -0.00031 -0.00031 2.03329 R16 5.95163 -0.00110 0.00000 -0.00878 -0.00879 5.94283 A1 2.07348 0.00038 0.00000 0.00047 0.00042 2.07389 A2 2.07814 -0.00003 0.00000 -0.00423 -0.00423 2.07391 A3 1.98592 -0.00013 0.00000 0.00082 0.00083 1.98675 A4 2.10808 -0.00003 0.00000 -0.00594 -0.00589 2.10219 A5 2.06251 0.00003 0.00000 0.00125 0.00123 2.06374 A6 2.06067 -0.00015 0.00000 0.00358 0.00355 2.06422 A7 1.00643 0.00025 0.00000 0.00165 0.00168 1.00810 A8 2.07467 -0.00015 0.00000 -0.00156 -0.00158 2.07309 A9 2.07309 0.00029 0.00000 0.00020 0.00018 2.07327 A10 2.46546 -0.00035 0.00000 -0.00732 -0.00734 2.45811 A11 1.68570 -0.00011 0.00000 0.00902 0.00904 1.69474 A12 1.98885 0.00012 0.00000 -0.00134 -0.00133 1.98752 A13 1.01026 -0.00154 0.00000 -0.00438 -0.00433 1.00593 A14 1.71345 -0.00021 0.00000 -0.01608 -0.01605 1.69740 A15 2.43265 0.00113 0.00000 0.02206 0.02203 2.45469 A16 2.07689 -0.00020 0.00000 -0.00105 -0.00114 2.07575 A17 2.07612 0.00089 0.00000 0.00028 0.00038 2.07650 A18 1.98510 -0.00041 0.00000 -0.00008 -0.00009 1.98501 A19 2.09815 0.00109 0.00000 0.00708 0.00710 2.10525 A20 2.06484 -0.00042 0.00000 -0.00433 -0.00435 2.06049 A21 2.06355 -0.00057 0.00000 -0.00114 -0.00115 2.06239 A22 2.06875 0.00003 0.00000 0.00559 0.00558 2.07433 A23 2.07322 0.00051 0.00000 0.00483 0.00481 2.07803 A24 1.98850 -0.00004 0.00000 -0.00313 -0.00320 1.98530 A25 1.00565 -0.00090 0.00000 0.00167 0.00174 1.00739 A26 2.44911 0.00039 0.00000 0.00837 0.00836 2.45748 A27 1.70238 0.00002 0.00000 -0.00678 -0.00680 1.69558 A28 1.01069 -0.00021 0.00000 -0.00291 -0.00286 1.00783 A29 1.68514 -0.00001 0.00000 0.00945 0.00941 1.69455 A30 2.46934 -0.00042 0.00000 -0.01387 -0.01387 2.45547 D1 3.10848 -0.00086 0.00000 -0.00209 -0.00207 3.10641 D2 0.31397 -0.00035 0.00000 0.00074 0.00074 0.31471 D3 -0.62087 -0.00050 0.00000 -0.00721 -0.00722 -0.62809 D4 2.86781 0.00001 0.00000 -0.00438 -0.00441 2.86340 D5 -0.75847 0.00011 0.00000 -0.00403 -0.00406 -0.76253 D6 -3.11188 0.00044 0.00000 0.00392 0.00390 -3.10798 D7 0.61820 -0.00009 0.00000 0.00928 0.00927 0.62747 D8 2.03639 -0.00037 0.00000 -0.00730 -0.00732 2.02907 D9 -0.31702 -0.00004 0.00000 0.00065 0.00064 -0.31638 D10 -2.87012 -0.00056 0.00000 0.00601 0.00601 -2.86411 D11 -3.12641 -0.00029 0.00000 -0.01383 -0.01387 -3.14028 D12 -1.04574 -0.00011 0.00000 -0.00400 -0.00397 -1.04971 D13 1.43938 0.00047 0.00000 0.00067 0.00069 1.44007 D14 -1.43120 -0.00008 0.00000 -0.01097 -0.01101 -1.44220 D15 0.64947 0.00011 0.00000 -0.00114 -0.00110 0.64837 D16 3.13459 0.00069 0.00000 0.00353 0.00356 3.13815 D17 1.06178 -0.00066 0.00000 -0.00770 -0.00775 1.05403 D18 -3.14074 -0.00047 0.00000 0.00213 0.00216 -3.13858 D19 -0.65562 0.00011 0.00000 0.00680 0.00682 -0.64880 D20 0.77053 -0.00057 0.00000 -0.00850 -0.00850 0.76203 D21 -2.00975 -0.00076 0.00000 -0.01316 -0.01315 -2.02289 D22 -0.64365 0.00059 0.00000 0.01538 0.01537 -0.62828 D23 2.85926 0.00040 0.00000 0.01072 0.01072 2.86997 D24 3.08492 0.00020 0.00000 0.01697 0.01696 3.10189 D25 0.30465 0.00001 0.00000 0.01231 0.01231 0.31696 D26 0.62735 -0.00062 0.00000 -0.00160 -0.00161 0.62574 D27 -3.11386 0.00025 0.00000 0.01023 0.01025 -3.10362 D28 -2.87530 -0.00040 0.00000 0.00241 0.00240 -2.87290 D29 -0.33332 0.00047 0.00000 0.01423 0.01426 -0.31907 D30 0.77427 -0.00106 0.00000 -0.01218 -0.01217 0.76210 D31 -2.02024 -0.00055 0.00000 -0.00935 -0.00936 -2.02960 D32 -3.12038 -0.00085 0.00000 -0.02300 -0.02299 3.13982 D33 1.07364 -0.00093 0.00000 -0.02417 -0.02415 1.04949 D34 -1.42441 -0.00005 0.00000 -0.01180 -0.01180 -1.43621 D35 1.46258 -0.00026 0.00000 -0.02163 -0.02164 1.44094 D36 -0.62659 -0.00034 0.00000 -0.02280 -0.02280 -0.64939 D37 -3.12464 0.00054 0.00000 -0.01042 -0.01045 -3.13509 D38 -1.03013 -0.00070 0.00000 -0.02400 -0.02399 -1.05412 D39 -3.11929 -0.00079 0.00000 -0.02517 -0.02515 3.13874 D40 0.66584 0.00010 0.00000 -0.01280 -0.01280 0.65303 D41 -0.75470 -0.00045 0.00000 -0.00833 -0.00835 -0.76304 D42 2.02584 -0.00023 0.00000 -0.00433 -0.00434 2.02150 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.038965 0.001800 NO RMS Displacement 0.014024 0.001200 NO Predicted change in Energy=-1.294966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084224 0.732103 -1.067008 2 6 0 -0.045528 1.232815 -0.431180 3 6 0 -0.209526 1.076171 0.938961 4 6 0 0.801887 -1.261731 -0.908894 5 6 0 0.635322 -1.416133 0.462829 6 6 0 -0.492333 -0.914464 1.099356 7 1 0 1.169183 0.839199 -2.134365 8 1 0 -0.916258 1.439393 -1.028264 9 1 0 1.508075 -1.616849 1.059167 10 1 0 -1.434491 -0.943587 0.584073 11 1 0 -0.578950 -1.016930 2.166931 12 1 0 2.026029 0.764391 -0.551167 13 1 0 -1.109076 1.446673 1.398747 14 1 0 0.656020 1.128340 1.572848 15 1 0 -0.061345 -1.313894 -1.546413 16 1 0 1.702952 -1.628156 -1.369107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389723 0.000000 3 C 2.411655 1.388783 0.000000 4 C 2.019922 2.677514 3.146952 0.000000 5 C 2.675225 2.877452 2.674331 1.390398 0.000000 6 C 3.144812 2.674506 2.017011 2.414263 1.388684 7 H 1.076075 2.128684 3.376733 2.459795 3.480940 8 H 2.122189 1.075805 2.121644 3.203489 3.575582 9 H 3.196536 3.571471 3.196398 2.120866 1.075921 10 H 3.446437 2.774289 2.388704 2.707683 2.126529 11 H 4.035297 3.477941 2.454681 3.380434 2.130208 12 H 1.074305 2.127244 2.704698 2.394089 2.777938 13 H 3.376554 2.127322 1.076041 4.038865 3.480592 14 H 2.703554 2.125844 1.074107 3.448588 2.776133 15 H 2.393378 2.780238 3.451297 1.074393 2.129049 16 H 2.458640 3.481673 4.037095 1.076096 2.130910 6 7 8 9 10 6 C 0.000000 7 H 4.036449 0.000000 8 H 3.201113 2.435725 0.000000 9 H 2.120517 4.042977 4.424407 0.000000 10 H 1.074256 4.165014 2.923489 3.055764 0.000000 11 H 1.075973 5.000233 4.044326 2.437770 1.800769 12 H 3.447452 1.801748 3.056191 2.920917 4.022581 13 H 2.458653 4.247630 2.434669 4.043509 2.546160 14 H 2.390807 3.753714 3.055257 2.919920 3.104963 15 H 2.710238 2.548666 2.929154 3.056780 2.561567 16 H 3.379637 2.637872 4.047998 2.436107 3.758603 11 12 13 14 15 11 H 0.000000 12 H 4.164982 0.000000 13 H 2.634479 3.754538 0.000000 14 H 2.545637 2.553590 1.802001 0.000000 15 H 3.760988 3.109166 4.170424 4.026029 0.000000 16 H 4.252557 2.549056 5.002308 4.165266 1.800817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962286 1.216487 0.257120 2 6 0 -1.411530 0.015147 -0.277941 3 6 0 -0.988750 -1.195023 0.256346 4 6 0 0.991088 1.196696 -0.256714 5 6 0 1.411799 -0.016464 0.276625 6 6 0 0.961939 -1.217391 -0.256145 7 1 0 -1.280591 2.138286 -0.197750 8 1 0 -1.807895 0.019879 -1.278055 9 1 0 1.802462 -0.020264 1.279109 10 1 0 0.806430 -1.288018 -1.316736 11 1 0 1.275639 -2.140871 0.198273 12 1 0 -0.809776 1.286042 1.318268 13 1 0 -1.328596 -2.109073 -0.198496 14 1 0 -0.837450 -1.267399 1.317277 15 1 0 0.839220 1.273339 -1.317555 16 1 0 1.326996 2.111376 0.199914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900203 4.0376499 2.4725805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7870661216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.619310402 A.U. after 13 cycles Convg = 0.5361D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484286 0.000575064 -0.000262242 2 6 0.000716665 0.000058811 -0.000638083 3 6 -0.000211814 0.000748700 0.000124294 4 6 -0.000351330 0.000068868 0.000825112 5 6 0.001035146 -0.000323374 -0.000927986 6 6 -0.000874406 0.000132227 -0.000074139 7 1 0.000193902 -0.000313257 -0.000026677 8 1 -0.000039900 -0.000220304 0.000010869 9 1 -0.000056803 -0.000081022 0.000057786 10 1 -0.000039095 -0.000101719 -0.000006051 11 1 0.000161635 -0.000015395 0.000021603 12 1 -0.000032034 -0.000282353 -0.000029836 13 1 -0.000002668 -0.000375147 0.000394941 14 1 -0.000021135 -0.000134496 0.000227308 15 1 -0.000027284 0.000138453 0.000180642 16 1 0.000033406 0.000124943 0.000122460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035146 RMS 0.000370368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000929374 RMS 0.000199874 Search for a saddle point. Step number 23 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 15 16 17 18 19 21 22 23 Eigenvalues --- -0.15567 0.00388 0.00835 0.01265 0.01528 Eigenvalues --- 0.01613 0.01814 0.01916 0.02184 0.02440 Eigenvalues --- 0.02699 0.03044 0.04232 0.04665 0.04874 Eigenvalues --- 0.05404 0.06345 0.07133 0.07431 0.07687 Eigenvalues --- 0.08270 0.09184 0.10387 0.13677 0.13965 Eigenvalues --- 0.14680 0.16536 0.28878 0.37937 0.37956 Eigenvalues --- 0.38186 0.38226 0.38674 0.38677 0.38765 Eigenvalues --- 0.38804 0.38815 0.39016 0.45261 0.46277 Eigenvalues --- 0.56135 0.629671000.000001000.000001000.00000 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: A7 A25 A13 A28 D6 1 0.26742 -0.26223 -0.25727 0.24010 -0.23422 D9 D24 D29 D25 D27 1 -0.21116 -0.18660 -0.17408 -0.17234 -0.17113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03265 -0.14468 -0.00021 -0.15567 2 R2 0.00172 -0.00204 -0.00013 0.00388 3 R3 0.00143 0.00149 0.00008 0.00835 4 R4 -0.03258 0.16080 0.00019 0.01265 5 R5 0.00000 -0.00034 0.00011 0.01528 6 R6 0.65898 -0.05134 -0.00017 0.01613 7 R7 -0.00172 0.00294 -0.00009 0.01814 8 R8 -0.00143 -0.00074 0.00003 0.01916 9 R9 -0.03261 -0.15358 0.00002 0.02184 10 R10 -0.00143 0.00263 0.00001 0.02440 11 R11 -0.00172 -0.00060 0.00005 0.02699 12 R12 0.03254 0.15440 0.00047 0.03044 13 R13 0.00000 0.00045 0.00009 0.04232 14 R14 0.00143 -0.00139 0.00003 0.04665 15 R15 0.00172 0.00146 -0.00008 0.04874 16 R16 -0.65870 0.08218 0.00018 0.05404 17 A1 -0.00287 0.11856 0.00007 0.06345 18 A2 -0.01453 0.00826 -0.00025 0.07133 19 A3 -0.01563 0.00294 0.00003 0.07431 20 A4 -0.00004 -0.00552 0.00003 0.07687 21 A5 0.00836 0.03426 0.00008 0.08270 22 A6 -0.00829 -0.02362 -0.00013 0.09184 23 A7 -0.07324 0.26742 0.00000 0.10387 24 A8 0.00290 -0.15315 -0.00006 0.13677 25 A9 0.01455 -0.01964 0.00010 0.13965 26 A10 0.01673 0.00221 -0.00055 0.14680 27 A11 -0.00908 0.00647 -0.00008 0.16536 28 A12 0.01566 0.00506 -0.00011 0.28878 29 A13 -0.07320 -0.25727 -0.00017 0.37937 30 A14 -0.00890 0.01372 0.00001 0.37956 31 A15 0.01688 0.02367 0.00003 0.38186 32 A16 0.01458 0.01762 -0.00003 0.38226 33 A17 0.00247 0.13314 -0.00001 0.38674 34 A18 0.01564 -0.02238 -0.00001 0.38677 35 A19 0.00002 0.02168 0.00006 0.38765 36 A20 -0.00855 0.01660 0.00005 0.38804 37 A21 0.00853 -0.04021 0.00000 0.38815 38 A22 -0.01447 -0.00832 0.00001 0.39016 39 A23 -0.00253 -0.13707 -0.00035 0.45261 40 A24 -0.01567 0.00691 -0.00139 0.46277 41 A25 0.07329 -0.26223 0.00028 0.56135 42 A26 -0.01683 0.06412 0.00070 0.62967 43 A27 0.00907 -0.03468 0.000001000.00000 44 A28 0.07333 0.24010 0.000001000.00000 45 A29 0.00887 0.03339 0.000001000.00000 46 A30 -0.01701 -0.04089 0.000001000.00000 47 D1 0.05393 -0.15354 0.000001000.00000 48 D2 0.05548 -0.16524 0.000001000.00000 49 D3 -0.01074 0.08122 0.000001000.00000 50 D4 -0.00919 0.06952 0.000001000.00000 51 D5 0.06159 -0.13831 0.000001000.00000 52 D6 0.05373 -0.23422 0.000001000.00000 53 D7 -0.01090 0.06528 0.000001000.00000 54 D8 0.06331 -0.11525 0.000001000.00000 55 D9 0.05545 -0.21116 0.000001000.00000 56 D10 -0.00919 0.08834 0.000001000.00000 57 D11 0.00003 -0.07270 0.000001000.00000 58 D12 0.03923 -0.00494 0.000001000.00000 59 D13 0.08788 0.01402 0.000001000.00000 60 D14 -0.08794 -0.01769 0.000001000.00000 61 D15 -0.04873 0.05008 0.000001000.00000 62 D16 -0.00008 0.06904 0.000001000.00000 63 D17 -0.03923 0.01293 0.000001000.00000 64 D18 -0.00003 0.08070 0.000001000.00000 65 D19 0.04862 0.09966 0.000001000.00000 66 D20 -0.06158 -0.12834 0.000001000.00000 67 D21 -0.06329 -0.11408 0.000001000.00000 68 D22 0.01101 0.04038 0.000001000.00000 69 D23 0.00930 0.05464 0.000001000.00000 70 D24 -0.05379 -0.18660 0.000001000.00000 71 D25 -0.05550 -0.17234 0.000001000.00000 72 D26 0.01089 0.07969 0.000001000.00000 73 D27 -0.05399 -0.17113 0.000001000.00000 74 D28 0.00919 0.07674 0.000001000.00000 75 D29 -0.05569 -0.17408 0.000001000.00000 76 D30 0.06185 -0.14910 0.000001000.00000 77 D31 0.06340 -0.16080 0.000001000.00000 78 D32 0.00006 -0.09139 0.000001000.00000 79 D33 0.03923 -0.00723 0.000001000.00000 80 D34 0.08792 -0.02273 0.000001000.00000 81 D35 -0.08790 0.04620 0.000001000.00000 82 D36 -0.04873 0.13036 0.000001000.00000 83 D37 -0.00005 0.11486 0.000001000.00000 84 D38 -0.03918 -0.00208 0.000001000.00000 85 D39 0.00000 0.08208 0.000001000.00000 86 D40 0.04868 0.06658 0.000001000.00000 87 D41 -0.06153 -0.13435 0.000001000.00000 88 D42 -0.06323 -0.13730 0.000001000.00000 RFO step: Lambda0=2.965716336D-07 Lambda=-2.82001994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430857 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62620 -0.00012 0.00000 -0.00115 -0.00116 2.62504 R2 2.03349 0.00001 0.00000 -0.00029 -0.00029 2.03320 R3 2.03014 -0.00005 0.00000 -0.00018 -0.00018 2.02997 R4 2.62442 0.00093 0.00000 0.00224 0.00224 2.62665 R5 2.03298 -0.00002 0.00000 -0.00005 -0.00005 2.03292 R6 5.94688 -0.00014 0.00000 -0.00353 -0.00352 5.94335 R7 2.03342 0.00004 0.00000 -0.00016 -0.00016 2.03326 R8 2.02977 0.00011 0.00000 0.00039 0.00039 2.03015 R9 2.62747 -0.00093 0.00000 -0.00266 -0.00266 2.62481 R10 2.03031 -0.00009 0.00000 -0.00042 -0.00042 2.02988 R11 2.03353 -0.00007 0.00000 -0.00019 -0.00019 2.03334 R12 2.62423 0.00058 0.00000 0.00217 0.00217 2.62641 R13 2.03320 0.00000 0.00000 -0.00008 -0.00008 2.03312 R14 2.03005 0.00004 0.00000 0.00006 0.00006 2.03011 R15 2.03329 0.00001 0.00000 0.00007 0.00007 2.03337 R16 5.94283 0.00007 0.00000 0.00886 0.00886 5.95169 A1 2.07389 0.00009 0.00000 0.00488 0.00488 2.07877 A2 2.07391 -0.00001 0.00000 0.00072 0.00070 2.07461 A3 1.98675 0.00001 0.00000 0.00201 0.00194 1.98870 A4 2.10219 0.00016 0.00000 -0.00024 -0.00025 2.10195 A5 2.06374 -0.00013 0.00000 -0.00034 -0.00034 2.06340 A6 2.06422 -0.00004 0.00000 -0.00034 -0.00034 2.06388 A7 1.00810 -0.00029 0.00000 -0.00002 -0.00001 1.00809 A8 2.07309 0.00031 0.00000 0.00356 0.00358 2.07667 A9 2.07327 0.00002 0.00000 0.00011 0.00010 2.07337 A10 2.45811 -0.00003 0.00000 -0.00736 -0.00736 2.45075 A11 1.69474 0.00008 0.00000 0.00431 0.00430 1.69904 A12 1.98752 -0.00014 0.00000 -0.00110 -0.00112 1.98640 A13 1.00593 0.00032 0.00000 0.00312 0.00313 1.00906 A14 1.69740 -0.00015 0.00000 -0.00734 -0.00735 1.69005 A15 2.45469 -0.00014 0.00000 0.00028 0.00026 2.45495 A16 2.07575 -0.00003 0.00000 0.00036 0.00036 2.07611 A17 2.07650 -0.00022 0.00000 0.00082 0.00081 2.07731 A18 1.98501 0.00022 0.00000 0.00254 0.00253 1.98754 A19 2.10525 -0.00033 0.00000 -0.00112 -0.00112 2.10414 A20 2.06049 0.00017 0.00000 0.00120 0.00120 2.06169 A21 2.06239 0.00013 0.00000 -0.00042 -0.00042 2.06197 A22 2.07433 0.00005 0.00000 0.00148 0.00148 2.07580 A23 2.07803 -0.00002 0.00000 -0.00154 -0.00154 2.07648 A24 1.98530 0.00000 0.00000 -0.00045 -0.00044 1.98486 A25 1.00739 0.00004 0.00000 -0.00028 -0.00027 1.00712 A26 2.45748 -0.00018 0.00000 -0.00374 -0.00375 2.45372 A27 1.69558 0.00003 0.00000 -0.00549 -0.00551 1.69007 A28 1.00783 -0.00013 0.00000 0.00021 0.00022 1.00805 A29 1.69455 0.00000 0.00000 0.00409 0.00409 1.69864 A30 2.45547 0.00007 0.00000 -0.00344 -0.00344 2.45203 D1 3.10641 -0.00003 0.00000 -0.00603 -0.00604 3.10036 D2 0.31471 0.00001 0.00000 -0.00302 -0.00304 0.31168 D3 -0.62809 0.00013 0.00000 0.00836 0.00837 -0.61972 D4 2.86340 0.00017 0.00000 0.01136 0.01138 2.87478 D5 -0.76253 0.00004 0.00000 -0.00371 -0.00371 -0.76624 D6 -3.10798 0.00022 0.00000 0.00629 0.00630 -3.10168 D7 0.62747 -0.00006 0.00000 0.00205 0.00205 0.62952 D8 2.02907 -0.00002 0.00000 -0.00672 -0.00672 2.02235 D9 -0.31638 0.00017 0.00000 0.00328 0.00329 -0.31309 D10 -2.86411 -0.00011 0.00000 -0.00095 -0.00096 -2.86507 D11 -3.14028 -0.00005 0.00000 -0.00195 -0.00194 3.14096 D12 -1.04971 -0.00005 0.00000 0.00263 0.00263 -1.04708 D13 1.44007 -0.00012 0.00000 -0.00674 -0.00674 1.43333 D14 -1.44220 0.00014 0.00000 0.00743 0.00742 -1.43478 D15 0.64837 0.00014 0.00000 0.01201 0.01200 0.66037 D16 3.13815 0.00008 0.00000 0.00264 0.00263 3.14078 D17 1.05403 -0.00008 0.00000 0.00073 0.00074 1.05477 D18 -3.13858 -0.00008 0.00000 0.00532 0.00531 -3.13327 D19 -0.64880 -0.00014 0.00000 -0.00406 -0.00406 -0.65286 D20 0.76203 0.00003 0.00000 -0.00181 -0.00181 0.76023 D21 -2.02289 0.00008 0.00000 -0.00067 -0.00067 -2.02357 D22 -0.62828 0.00001 0.00000 0.00636 0.00636 -0.62192 D23 2.86997 0.00006 0.00000 0.00749 0.00750 2.87747 D24 3.10189 -0.00001 0.00000 -0.00127 -0.00127 3.10062 D25 0.31696 0.00004 0.00000 -0.00014 -0.00014 0.31682 D26 0.62574 0.00007 0.00000 0.00494 0.00494 0.63067 D27 -3.10362 0.00015 0.00000 0.00387 0.00386 -3.09975 D28 -2.87290 0.00003 0.00000 0.00412 0.00413 -2.86878 D29 -0.31907 0.00010 0.00000 0.00305 0.00305 -0.31602 D30 0.76210 0.00021 0.00000 0.00016 0.00015 0.76225 D31 -2.02960 0.00024 0.00000 0.00316 0.00316 -2.02644 D32 3.13982 0.00025 0.00000 -0.00494 -0.00495 3.13487 D33 1.04949 0.00015 0.00000 -0.00399 -0.00400 1.04549 D34 -1.43621 0.00004 0.00000 -0.00562 -0.00562 -1.44183 D35 1.44094 -0.00003 0.00000 -0.01448 -0.01446 1.42647 D36 -0.64939 -0.00013 0.00000 -0.01353 -0.01352 -0.66290 D37 -3.13509 -0.00024 0.00000 -0.01515 -0.01513 3.13296 D38 -1.05412 0.00021 0.00000 -0.00041 -0.00042 -1.05454 D39 3.13874 0.00011 0.00000 0.00054 0.00053 3.13927 D40 0.65303 0.00000 0.00000 -0.00109 -0.00109 0.65194 D41 -0.76304 0.00021 0.00000 0.00032 0.00032 -0.76273 D42 2.02150 0.00017 0.00000 -0.00049 -0.00049 2.02101 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.018615 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-1.397847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086994 0.735607 -1.067371 2 6 0 -0.044450 1.233809 -0.433920 3 6 0 -0.210004 1.077469 0.937267 4 6 0 0.799701 -1.260546 -0.908201 5 6 0 0.635376 -1.417827 0.462037 6 6 0 -0.491995 -0.915192 1.100811 7 1 0 1.175370 0.834669 -2.135072 8 1 0 -0.915487 1.435047 -1.032328 9 1 0 1.508235 -1.620120 1.057616 10 1 0 -1.436136 -0.945435 0.589170 11 1 0 -0.574885 -1.017084 2.168775 12 1 0 2.026743 0.763124 -0.547713 13 1 0 -1.112343 1.439521 1.398120 14 1 0 0.654415 1.134068 1.572656 15 1 0 -0.065003 -1.304043 -1.543994 16 1 0 1.699653 -1.625729 -1.371337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389111 0.000000 3 C 2.411979 1.389965 0.000000 4 C 2.022992 2.675694 3.145087 0.000000 5 C 2.679613 2.880291 2.677128 1.388990 0.000000 6 C 3.149500 2.678414 2.019150 2.413270 1.389834 7 H 1.075923 2.131007 3.378976 2.456882 3.479987 8 H 2.121409 1.075777 2.122469 3.197421 3.574521 9 H 3.200384 3.574971 3.200596 2.120318 1.075880 10 H 3.454882 2.780757 2.390965 2.709314 2.128492 11 H 4.038119 3.481653 2.457011 3.378837 2.130323 12 H 1.074212 2.127048 2.703150 2.393914 2.777057 13 H 3.378050 2.130513 1.075957 4.033038 3.477817 14 H 2.704744 2.127137 1.074311 3.451078 2.783165 15 H 2.390489 2.770087 3.442279 1.074169 2.127825 16 H 2.458384 3.478161 4.035309 1.075996 2.130063 6 7 8 9 10 6 C 0.000000 7 H 4.038943 0.000000 8 H 3.202070 2.438890 0.000000 9 H 2.121251 4.041045 4.424516 0.000000 10 H 1.074288 4.172557 2.926948 3.056789 0.000000 11 H 1.076011 5.001548 4.046730 2.436742 1.800567 12 H 3.446508 1.802683 3.056641 2.919894 4.025321 13 H 2.453141 4.252402 2.438412 4.042867 2.539145 14 H 2.395071 3.756100 3.056326 2.929134 3.108373 15 H 2.707124 2.542044 2.913373 3.056691 2.561053 16 H 3.379304 2.629016 4.040079 2.436490 3.760260 11 12 13 14 15 11 H 0.000000 12 H 4.161360 0.000000 13 H 2.630149 3.754683 0.000000 14 H 2.548332 2.552812 1.801444 0.000000 15 H 3.758587 3.105022 4.156934 4.021873 0.000000 16 H 4.251630 2.547934 4.997297 4.168465 1.802027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003513 -1.186131 0.258930 2 6 0 1.412184 0.027768 -0.278721 3 6 0 0.951247 1.225280 0.255606 4 6 0 -0.951829 -1.225374 -0.258363 5 6 0 -1.413538 -0.029462 0.276343 6 6 0 -1.002072 1.187370 -0.254369 7 1 0 1.343050 -2.100482 -0.195259 8 1 0 1.803337 0.034424 -1.280844 9 1 0 -1.805172 -0.039610 1.278360 10 1 0 -0.851036 1.267374 -1.314973 11 1 0 -1.344770 2.098524 0.204058 12 1 0 0.848246 -1.257587 1.319457 13 1 0 1.253290 2.150967 -0.202168 14 1 0 0.802058 1.294806 1.317233 15 1 0 -0.789816 -1.292945 -1.318092 16 1 0 -1.256223 -2.152176 0.195675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896752 4.0315851 2.4705772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7238400274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.619317586 A.U. after 15 cycles Convg = 0.3884D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622357 0.000420136 0.000430763 2 6 0.000663439 -0.000111799 -0.000215524 3 6 -0.000318024 -0.000449402 0.000115986 4 6 -0.000148446 -0.000573895 0.000360457 5 6 0.000410166 0.000383959 -0.000519281 6 6 -0.000112274 0.000765953 -0.000061551 7 1 0.000057620 0.000155199 0.000043261 8 1 -0.000061052 -0.000107269 0.000011678 9 1 -0.000037362 -0.000118101 0.000026421 10 1 0.000088494 -0.000069631 -0.000166933 11 1 0.000068011 -0.000036973 0.000025183 12 1 0.000035107 0.000004149 -0.000145054 13 1 0.000054911 0.000256383 0.000012988 14 1 -0.000034266 -0.000254875 0.000061334 15 1 0.000007281 -0.000249024 0.000040570 16 1 -0.000051250 -0.000014812 -0.000020298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765953 RMS 0.000272745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000640541 RMS 0.000221381 Search for a saddle point. Step number 24 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 15 16 17 18 19 21 22 23 24 Eigenvalues --- -0.17555 0.00595 0.00988 0.01406 0.01620 Eigenvalues --- 0.01683 0.01907 0.01972 0.02197 0.02658 Eigenvalues --- 0.02725 0.03053 0.04324 0.04723 0.04863 Eigenvalues --- 0.05598 0.06350 0.07158 0.07456 0.07673 Eigenvalues --- 0.08268 0.09725 0.11233 0.13666 0.13961 Eigenvalues --- 0.14825 0.16752 0.29052 0.37938 0.37956 Eigenvalues --- 0.38187 0.38228 0.38677 0.38677 0.38765 Eigenvalues --- 0.38804 0.38816 0.39021 0.45271 0.46428 Eigenvalues --- 0.56211 0.629621000.000001000.000001000.00000 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: A7 A25 A13 A28 D6 1 0.26245 -0.24986 -0.24472 0.23247 -0.20877 D9 D2 D24 D1 D29 1 -0.18320 -0.18241 -0.17884 -0.16846 -0.16541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03271 -0.14676 0.00153 -0.17555 2 R2 0.00172 -0.00350 0.00011 0.00595 3 R3 0.00143 0.00058 0.00008 0.00988 4 R4 -0.03253 0.16183 0.00004 0.01406 5 R5 0.00000 -0.00082 -0.00005 0.01620 6 R6 0.65857 -0.04775 -0.00008 0.01683 7 R7 -0.00173 0.00261 0.00000 0.01907 8 R8 -0.00143 0.00005 -0.00012 0.01972 9 R9 -0.03252 -0.15775 -0.00005 0.02197 10 R10 -0.00143 0.00103 -0.00024 0.02658 11 R11 -0.00173 -0.00138 0.00000 0.02725 12 R12 0.03235 0.15356 -0.00009 0.03053 13 R13 0.00000 0.00116 -0.00027 0.04324 14 R14 0.00143 -0.00076 0.00017 0.04723 15 R15 0.00172 0.00186 -0.00008 0.04863 16 R16 -0.65906 0.09961 -0.00023 0.05598 17 A1 -0.00236 0.14256 -0.00005 0.06350 18 A2 -0.01414 0.00410 0.00003 0.07158 19 A3 -0.01566 0.00488 -0.00012 0.07456 20 A4 -0.00005 -0.01526 -0.00001 0.07673 21 A5 0.00839 0.03975 -0.00004 0.08268 22 A6 -0.00837 -0.01893 0.00045 0.09725 23 A7 -0.07353 0.26245 -0.00099 0.11233 24 A8 0.00241 -0.14095 0.00001 0.13666 25 A9 0.01465 -0.02595 -0.00008 0.13961 26 A10 0.01723 -0.02207 -0.00031 0.14825 27 A11 -0.00919 0.02183 -0.00030 0.16752 28 A12 0.01572 0.00653 0.00026 0.29052 29 A13 -0.07326 -0.24472 -0.00002 0.37938 30 A14 -0.00870 -0.01465 0.00001 0.37956 31 A15 0.01709 0.02952 -0.00003 0.38187 32 A16 0.01424 0.02159 0.00008 0.38228 33 A17 0.00236 0.13054 0.00006 0.38677 34 A18 0.01568 -0.01366 -0.00005 0.38677 35 A19 0.00008 0.02981 0.00001 0.38765 36 A20 -0.00865 0.01185 0.00000 0.38804 37 A21 0.00852 -0.04730 -0.00002 0.38816 38 A22 -0.01477 -0.00185 -0.00002 0.39021 39 A23 -0.00217 -0.13765 -0.00008 0.45271 40 A24 -0.01574 0.00240 -0.00028 0.46428 41 A25 0.07339 -0.24986 -0.00035 0.56211 42 A26 -0.01719 0.05692 -0.00010 0.62962 43 A27 0.00879 -0.06481 0.000001000.00000 44 A28 0.07318 0.23247 0.000001000.00000 45 A29 0.00895 0.05422 0.000001000.00000 46 A30 -0.01697 -0.05645 0.000001000.00000 47 D1 0.05396 -0.16846 0.000001000.00000 48 D2 0.05568 -0.18241 0.000001000.00000 49 D3 -0.01098 0.11511 0.000001000.00000 50 D4 -0.00926 0.10116 0.000001000.00000 51 D5 0.06188 -0.14414 0.000001000.00000 52 D6 0.05410 -0.20877 0.000001000.00000 53 D7 -0.01066 0.08044 0.000001000.00000 54 D8 0.06347 -0.11858 0.000001000.00000 55 D9 0.05569 -0.18320 0.000001000.00000 56 D10 -0.00907 0.10601 0.000001000.00000 57 D11 -0.00034 -0.06864 0.000001000.00000 58 D12 0.03905 0.02217 0.000001000.00000 59 D13 0.08764 0.01055 0.000001000.00000 60 D14 -0.08789 0.00849 0.000001000.00000 61 D15 -0.04850 0.09930 0.000001000.00000 62 D16 0.00009 0.08767 0.000001000.00000 63 D17 -0.03929 0.03163 0.000001000.00000 64 D18 0.00009 0.12244 0.000001000.00000 65 D19 0.04868 0.11081 0.000001000.00000 66 D20 -0.06176 -0.13000 0.000001000.00000 67 D21 -0.06334 -0.10268 0.000001000.00000 68 D22 0.01082 0.07334 0.000001000.00000 69 D23 0.00924 0.10066 0.000001000.00000 70 D24 -0.05410 -0.17884 0.000001000.00000 71 D25 -0.05568 -0.15152 0.000001000.00000 72 D26 0.01110 0.09943 0.000001000.00000 73 D27 -0.05370 -0.14992 0.000001000.00000 74 D28 0.00925 0.08394 0.000001000.00000 75 D29 -0.05555 -0.16541 0.000001000.00000 76 D30 0.06166 -0.14687 0.000001000.00000 77 D31 0.06339 -0.16082 0.000001000.00000 78 D32 0.00017 -0.11568 0.000001000.00000 79 D33 0.03927 -0.02878 0.000001000.00000 80 D34 0.08786 -0.05045 0.000001000.00000 81 D35 -0.08776 -0.03817 0.000001000.00000 82 D36 -0.04866 0.04873 0.000001000.00000 83 D37 -0.00007 0.02706 0.000001000.00000 84 D38 -0.03926 -0.01145 0.000001000.00000 85 D39 -0.00016 0.07546 0.000001000.00000 86 D40 0.04843 0.05379 0.000001000.00000 87 D41 -0.06138 -0.13260 0.000001000.00000 88 D42 -0.06324 -0.14810 0.000001000.00000 RFO step: Lambda0=1.339701604D-05 Lambda=-2.31037448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00348917 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 -0.00064 0.00000 0.00028 0.00028 2.62532 R2 2.03320 -0.00002 0.00000 0.00012 0.00012 2.03332 R3 2.02997 -0.00004 0.00000 0.00003 0.00003 2.03000 R4 2.62665 0.00017 0.00000 -0.00096 -0.00096 2.62570 R5 2.03292 0.00002 0.00000 0.00012 0.00012 2.03304 R6 5.94335 0.00014 0.00000 0.00218 0.00218 5.94553 R7 2.03326 0.00005 0.00000 0.00005 0.00005 2.03332 R8 2.03015 0.00000 0.00000 -0.00010 -0.00010 2.03006 R9 2.62481 -0.00060 0.00000 0.00045 0.00045 2.62526 R10 2.02988 -0.00002 0.00000 0.00010 0.00010 2.02998 R11 2.03334 -0.00003 0.00000 0.00000 0.00000 2.03333 R12 2.62641 0.00026 0.00000 -0.00087 -0.00087 2.62553 R13 2.03312 0.00001 0.00000 -0.00004 -0.00004 2.03308 R14 2.03011 0.00000 0.00000 -0.00008 -0.00008 2.03003 R15 2.03337 0.00002 0.00000 -0.00006 -0.00006 2.03330 R16 5.95169 -0.00030 0.00000 -0.00333 -0.00333 5.94836 A1 2.07877 0.00036 0.00000 -0.00198 -0.00198 2.07679 A2 2.07461 -0.00006 0.00000 0.00042 0.00042 2.07503 A3 1.98870 -0.00022 0.00000 -0.00156 -0.00157 1.98713 A4 2.10195 0.00012 0.00000 0.00121 0.00121 2.10315 A5 2.06340 0.00006 0.00000 -0.00059 -0.00059 2.06281 A6 2.06388 -0.00017 0.00000 -0.00087 -0.00087 2.06300 A7 1.00809 0.00055 0.00000 0.00005 0.00005 1.00814 A8 2.07667 -0.00031 0.00000 0.00051 0.00051 2.07718 A9 2.07337 0.00006 0.00000 0.00095 0.00094 2.07432 A10 2.45075 -0.00007 0.00000 0.00402 0.00402 2.45478 A11 1.69904 -0.00013 0.00000 -0.00496 -0.00496 1.69408 A12 1.98640 0.00009 0.00000 0.00006 0.00006 1.98645 A13 1.00906 -0.00058 0.00000 -0.00138 -0.00138 1.00768 A14 1.69005 0.00012 0.00000 0.00439 0.00439 1.69444 A15 2.45495 0.00023 0.00000 -0.00108 -0.00108 2.45387 A16 2.07611 -0.00005 0.00000 -0.00105 -0.00105 2.07506 A17 2.07731 0.00033 0.00000 -0.00052 -0.00053 2.07679 A18 1.98754 -0.00018 0.00000 -0.00073 -0.00074 1.98680 A19 2.10414 0.00008 0.00000 -0.00072 -0.00072 2.10342 A20 2.06169 0.00009 0.00000 0.00085 0.00085 2.06253 A21 2.06197 -0.00014 0.00000 0.00070 0.00069 2.06267 A22 2.07580 0.00002 0.00000 -0.00107 -0.00107 2.07473 A23 2.07648 -0.00041 0.00000 0.00081 0.00080 2.07729 A24 1.98486 0.00023 0.00000 0.00141 0.00141 1.98627 A25 1.00712 -0.00050 0.00000 0.00005 0.00005 1.00718 A26 2.45372 0.00028 0.00000 -0.00043 -0.00043 2.45329 A27 1.69007 0.00006 0.00000 0.00470 0.00470 1.69477 A28 1.00805 0.00057 0.00000 -0.00007 -0.00007 1.00798 A29 1.69864 -0.00006 0.00000 -0.00414 -0.00414 1.69450 A30 2.45203 -0.00024 0.00000 0.00221 0.00221 2.45424 D1 3.10036 -0.00011 0.00000 0.00119 0.00119 3.10155 D2 0.31168 -0.00010 0.00000 0.00218 0.00218 0.31386 D3 -0.61972 -0.00002 0.00000 -0.00512 -0.00512 -0.62484 D4 2.87478 -0.00001 0.00000 -0.00413 -0.00412 2.87065 D5 -0.76624 -0.00022 0.00000 0.00264 0.00264 -0.76360 D6 -3.10168 -0.00033 0.00000 -0.00199 -0.00199 -3.10367 D7 0.62952 -0.00008 0.00000 -0.00477 -0.00477 0.62475 D8 2.02235 -0.00019 0.00000 0.00171 0.00171 2.02406 D9 -0.31309 -0.00030 0.00000 -0.00293 -0.00293 -0.31602 D10 -2.86507 -0.00004 0.00000 -0.00571 -0.00571 -2.87078 D11 3.14096 -0.00015 0.00000 0.00127 0.00128 -3.14095 D12 -1.04708 -0.00015 0.00000 -0.00256 -0.00256 -1.04964 D13 1.43333 0.00008 0.00000 0.00321 0.00321 1.43654 D14 -1.43478 0.00000 0.00000 0.00027 0.00027 -1.43451 D15 0.66037 -0.00001 0.00000 -0.00357 -0.00357 0.65680 D16 3.14078 0.00022 0.00000 0.00221 0.00221 -3.14020 D17 1.05477 -0.00019 0.00000 -0.00309 -0.00309 1.05168 D18 -3.13327 -0.00020 0.00000 -0.00693 -0.00693 -3.14020 D19 -0.65286 0.00003 0.00000 -0.00116 -0.00116 -0.65402 D20 0.76023 -0.00021 0.00000 0.00286 0.00286 0.76309 D21 -2.02357 -0.00028 0.00000 0.00013 0.00013 -2.02343 D22 -0.62192 -0.00001 0.00000 -0.00297 -0.00297 -0.62489 D23 2.87747 -0.00008 0.00000 -0.00570 -0.00570 2.87177 D24 3.10062 -0.00014 0.00000 0.00152 0.00152 3.10214 D25 0.31682 -0.00020 0.00000 -0.00120 -0.00120 0.31562 D26 0.63067 -0.00005 0.00000 -0.00507 -0.00507 0.62560 D27 -3.09975 -0.00028 0.00000 -0.00252 -0.00252 -3.10228 D28 -2.86878 0.00006 0.00000 -0.00232 -0.00231 -2.87109 D29 -0.31602 -0.00016 0.00000 0.00023 0.00023 -0.31578 D30 0.76225 -0.00024 0.00000 0.00102 0.00102 0.76327 D31 -2.02644 -0.00023 0.00000 0.00201 0.00201 -2.02442 D32 3.13487 -0.00002 0.00000 0.00649 0.00649 3.14136 D33 1.04549 0.00004 0.00000 0.00505 0.00505 1.05054 D34 -1.44183 0.00007 0.00000 0.00669 0.00669 -1.43514 D35 1.42647 0.00010 0.00000 0.00948 0.00948 1.43595 D36 -0.66290 0.00015 0.00000 0.00804 0.00804 -0.65486 D37 3.13296 0.00019 0.00000 0.00968 0.00968 -3.14054 D38 -1.05454 -0.00001 0.00000 0.00388 0.00388 -1.05066 D39 3.13927 0.00005 0.00000 0.00245 0.00244 -3.14148 D40 0.65194 0.00008 0.00000 0.00409 0.00409 0.65603 D41 -0.76273 -0.00034 0.00000 -0.00018 -0.00018 -0.76290 D42 2.02101 -0.00022 0.00000 0.00258 0.00258 2.02359 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.011884 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy=-4.862031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085004 0.734356 -1.068281 2 6 0 -0.044406 1.234250 -0.432218 3 6 0 -0.208947 1.078203 0.938611 4 6 0 0.801417 -1.260591 -0.907476 5 6 0 0.635998 -1.416220 0.463062 6 6 0 -0.493258 -0.915234 1.098789 7 1 0 1.170084 0.835919 -2.136081 8 1 0 -0.916302 1.436381 -1.029184 9 1 0 1.507828 -1.618004 1.060279 10 1 0 -1.435048 -0.944847 0.582881 11 1 0 -0.579557 -1.017022 2.166461 12 1 0 2.026924 0.764011 -0.552653 13 1 0 -1.109159 1.443519 1.401109 14 1 0 0.656129 1.128445 1.573555 15 1 0 -0.062843 -1.310130 -1.543520 16 1 0 1.702320 -1.625696 -1.368818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389258 0.000000 3 C 2.412500 1.389459 0.000000 4 C 2.021409 2.676849 3.146241 0.000000 5 C 2.677983 2.879144 2.676234 1.389229 0.000000 6 C 3.147738 2.676889 2.019970 2.412583 1.389372 7 H 1.075988 2.129978 3.378485 2.457791 3.480362 8 H 2.121224 1.075838 2.121523 3.199848 3.574040 9 H 3.200491 3.573839 3.198695 2.121042 1.075859 10 H 3.449162 2.777188 2.392195 2.706037 2.127389 11 H 4.037529 3.479618 2.456610 3.378684 2.130376 12 H 1.074228 2.127448 2.705865 2.393069 2.778446 13 H 3.378632 2.130395 1.075984 4.036345 3.479025 14 H 2.705280 2.127221 1.074260 3.447334 2.776494 15 H 2.392348 2.776546 3.447674 1.074221 2.127441 16 H 2.457895 3.479592 4.035869 1.075994 2.129954 6 7 8 9 10 6 C 0.000000 7 H 4.037032 0.000000 8 H 3.199583 2.436961 0.000000 9 H 2.121253 4.043825 4.423971 0.000000 10 H 1.074248 4.165404 2.922002 3.056398 0.000000 11 H 1.075979 5.000650 4.042861 2.437621 1.801333 12 H 3.449412 1.801830 3.056426 2.923184 4.024287 13 H 2.456512 4.251570 2.437944 4.041993 2.545583 14 H 2.392303 3.756478 3.056405 2.920928 3.106927 15 H 2.706104 2.544949 2.921687 3.056397 2.556943 16 H 3.378521 2.632777 4.043370 2.436882 3.757095 11 12 13 14 15 11 H 0.000000 12 H 4.166461 0.000000 13 H 2.630685 3.756852 0.000000 14 H 2.545875 2.555905 1.801458 0.000000 15 H 3.757241 3.106607 4.165118 4.022403 0.000000 16 H 4.251546 2.546015 4.999699 4.163816 1.801639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986326 -1.199666 0.256637 2 6 0 1.412382 0.009816 -0.277839 3 6 0 0.968025 1.212764 0.257007 4 6 0 -0.968811 -1.212881 -0.256550 5 6 0 -1.412633 -0.009641 0.277485 6 6 0 -0.985452 1.199644 -0.256838 7 1 0 1.316117 -2.116552 -0.199772 8 1 0 1.804230 0.012796 -1.279774 9 1 0 -1.804194 -0.012325 1.279555 10 1 0 -0.831917 1.272715 -1.317544 11 1 0 -1.315345 2.117044 0.198440 12 1 0 0.832886 -1.273033 1.317315 13 1 0 1.285283 2.134905 -0.197686 14 1 0 0.813631 1.282800 1.317805 15 1 0 -0.813548 -1.284163 -1.317099 16 1 0 -1.286170 -2.134402 0.199353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901221 4.0331837 2.4712984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7473443506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.619322379 A.U. after 11 cycles Convg = 0.3672D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242181 0.000133540 0.000107280 2 6 0.000164463 -0.000010586 -0.000045099 3 6 -0.000015608 -0.000126631 0.000009408 4 6 -0.000017017 -0.000182958 0.000147179 5 6 0.000138408 0.000050621 -0.000159523 6 6 -0.000048476 0.000239930 -0.000044466 7 1 0.000058128 -0.000003653 0.000011866 8 1 -0.000016905 -0.000020950 0.000010683 9 1 -0.000009618 -0.000021887 0.000009019 10 1 0.000001597 -0.000009922 -0.000015153 11 1 0.000026180 -0.000041093 0.000008885 12 1 -0.000006134 -0.000035179 -0.000012302 13 1 -0.000004536 0.000026290 -0.000015031 14 1 -0.000013348 -0.000000378 0.000014697 15 1 0.000000825 -0.000014138 0.000004267 16 1 -0.000015778 0.000016995 -0.000031711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242181 RMS 0.000080412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175155 RMS 0.000051031 Search for a saddle point. Step number 25 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 15 16 17 18 19 21 22 23 24 25 Eigenvalues --- -0.16973 0.00751 0.01004 0.01405 0.01525 Eigenvalues --- 0.01730 0.01901 0.02043 0.02204 0.02607 Eigenvalues --- 0.02747 0.03027 0.04327 0.04699 0.04875 Eigenvalues --- 0.05653 0.06351 0.07131 0.07464 0.07664 Eigenvalues --- 0.08274 0.09821 0.11058 0.13671 0.13965 Eigenvalues --- 0.14664 0.16819 0.29130 0.37938 0.37956 Eigenvalues --- 0.38186 0.38229 0.38676 0.38677 0.38765 Eigenvalues --- 0.38804 0.38816 0.39025 0.45272 0.46388 Eigenvalues --- 0.56407 0.629941000.000001000.000001000.00000 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: A7 A25 A13 A28 D1 1 0.26600 -0.25432 -0.24271 0.23910 -0.19259 D6 D2 D9 D24 D29 1 -0.19197 -0.18669 -0.18608 -0.18134 -0.16329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.14594 0.00036 -0.16973 2 R2 0.00172 -0.00362 -0.00001 0.00751 3 R3 0.00143 0.00073 -0.00001 0.01004 4 R4 -0.03256 0.16275 0.00000 0.01405 5 R5 0.00000 -0.00025 0.00002 0.01525 6 R6 0.65871 -0.05643 0.00000 0.01730 7 R7 -0.00172 0.00205 0.00001 0.01901 8 R8 -0.00143 0.00062 -0.00005 0.02043 9 R9 -0.03255 -0.15847 -0.00003 0.02204 10 R10 -0.00143 0.00063 -0.00001 0.02607 11 R11 -0.00172 -0.00138 -0.00001 0.02747 12 R12 0.03253 0.15518 0.00001 0.03027 13 R13 0.00000 0.00041 0.00003 0.04327 14 R14 0.00143 -0.00113 -0.00003 0.04699 15 R15 0.00172 0.00186 -0.00003 0.04875 16 R16 -0.65888 0.10226 -0.00001 0.05653 17 A1 -0.00239 0.14528 -0.00001 0.06351 18 A2 -0.01444 0.01245 -0.00004 0.07131 19 A3 -0.01567 0.00343 -0.00003 0.07464 20 A4 -0.00001 -0.00874 -0.00001 0.07664 21 A5 0.00842 0.03400 -0.00001 0.08274 22 A6 -0.00843 -0.02555 0.00006 0.09821 23 A7 -0.07335 0.26600 -0.00023 0.11058 24 A8 0.00252 -0.12649 0.00001 0.13671 25 A9 0.01443 -0.02205 -0.00002 0.13965 26 A10 0.01710 -0.02447 -0.00004 0.14664 27 A11 -0.00896 0.01040 -0.00007 0.16819 28 A12 0.01568 0.00201 0.00006 0.29130 29 A13 -0.07332 -0.24271 -0.00001 0.37938 30 A14 -0.00892 -0.01329 0.00000 0.37956 31 A15 0.01707 0.02370 -0.00001 0.38186 32 A16 0.01443 0.01941 0.00002 0.38229 33 A17 0.00243 0.12868 0.00001 0.38676 34 A18 0.01567 -0.00919 0.00000 0.38677 35 A19 0.00001 0.01868 0.00001 0.38765 36 A20 -0.00848 0.02090 0.00000 0.38804 37 A21 0.00846 -0.04275 0.00000 0.38816 38 A22 -0.01448 -0.00725 0.00000 0.39025 39 A23 -0.00242 -0.14253 0.00000 0.45272 40 A24 -0.01569 0.00948 -0.00012 0.46388 41 A25 0.07332 -0.25432 -0.00007 0.56407 42 A26 -0.01705 0.03394 -0.00008 0.62994 43 A27 0.00892 -0.04789 0.000001000.00000 44 A28 0.07330 0.23910 0.000001000.00000 45 A29 0.00893 0.03834 0.000001000.00000 46 A30 -0.01707 -0.04430 0.000001000.00000 47 D1 0.05389 -0.19259 0.000001000.00000 48 D2 0.05560 -0.18669 0.000001000.00000 49 D3 -0.01093 0.10452 0.000001000.00000 50 D4 -0.00923 0.11042 0.000001000.00000 51 D5 0.06174 -0.13514 0.000001000.00000 52 D6 0.05403 -0.19197 0.000001000.00000 53 D7 -0.01081 0.07538 0.000001000.00000 54 D8 0.06338 -0.12925 0.000001000.00000 55 D9 0.05567 -0.18608 0.000001000.00000 56 D10 -0.00918 0.08127 0.000001000.00000 57 D11 -0.00001 -0.06020 0.000001000.00000 58 D12 0.03923 0.02494 0.000001000.00000 59 D13 0.08783 0.01672 0.000001000.00000 60 D14 -0.08787 0.04765 0.000001000.00000 61 D15 -0.04863 0.13279 0.000001000.00000 62 D16 -0.00003 0.12458 0.000001000.00000 63 D17 -0.03924 0.03115 0.000001000.00000 64 D18 0.00000 0.11629 0.000001000.00000 65 D19 0.04860 0.10807 0.000001000.00000 66 D20 -0.06176 -0.12660 0.000001000.00000 67 D21 -0.06340 -0.10795 0.000001000.00000 68 D22 0.01084 0.07050 0.000001000.00000 69 D23 0.00920 0.08915 0.000001000.00000 70 D24 -0.05398 -0.18134 0.000001000.00000 71 D25 -0.05563 -0.16269 0.000001000.00000 72 D26 0.01094 0.09662 0.000001000.00000 73 D27 -0.05391 -0.15729 0.000001000.00000 74 D28 0.00921 0.09062 0.000001000.00000 75 D29 -0.05564 -0.16329 0.000001000.00000 76 D30 0.06168 -0.14245 0.000001000.00000 77 D31 0.06339 -0.13655 0.000001000.00000 78 D32 0.00000 -0.08839 0.000001000.00000 79 D33 0.03924 -0.00242 0.000001000.00000 80 D34 0.08785 -0.02863 0.000001000.00000 81 D35 -0.08782 -0.02088 0.000001000.00000 82 D36 -0.04858 0.06509 0.000001000.00000 83 D37 0.00003 0.03888 0.000001000.00000 84 D38 -0.03925 0.01363 0.000001000.00000 85 D39 -0.00001 0.09960 0.000001000.00000 86 D40 0.04860 0.07339 0.000001000.00000 87 D41 -0.06161 -0.12287 0.000001000.00000 88 D42 -0.06333 -0.12887 0.000001000.00000 RFO step: Lambda0=7.465178873D-07 Lambda=-9.89952945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052824 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00018 0.00000 0.00005 0.00005 2.62536 R2 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03001 R4 2.62570 0.00001 0.00000 -0.00037 -0.00037 2.62533 R5 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R6 5.94553 0.00002 0.00000 0.00111 0.00111 5.94664 R7 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R8 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03002 R9 2.62526 -0.00015 0.00000 0.00004 0.00004 2.62530 R10 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R11 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R12 2.62553 0.00012 0.00000 -0.00010 -0.00010 2.62543 R13 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R14 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R15 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R16 5.94836 -0.00011 0.00000 -0.00193 -0.00193 5.94644 A1 2.07679 0.00009 0.00000 0.00013 0.00013 2.07692 A2 2.07503 -0.00002 0.00000 -0.00027 -0.00027 2.07475 A3 1.98713 -0.00004 0.00000 -0.00047 -0.00047 1.98665 A4 2.10315 0.00001 0.00000 0.00004 0.00004 2.10319 A5 2.06281 0.00002 0.00000 -0.00005 -0.00005 2.06277 A6 2.06300 -0.00003 0.00000 -0.00018 -0.00018 2.06282 A7 1.00814 0.00012 0.00000 -0.00032 -0.00032 1.00781 A8 2.07718 -0.00008 0.00000 -0.00004 -0.00004 2.07714 A9 2.07432 0.00002 0.00000 0.00042 0.00042 2.07474 A10 2.45478 -0.00003 0.00000 -0.00065 -0.00065 2.45413 A11 1.69408 -0.00001 0.00000 0.00051 0.00051 1.69459 A12 1.98645 0.00002 0.00000 -0.00002 -0.00002 1.98644 A13 1.00768 -0.00012 0.00000 -0.00002 -0.00002 1.00766 A14 1.69444 0.00001 0.00000 -0.00003 -0.00003 1.69442 A15 2.45387 0.00005 0.00000 0.00040 0.00040 2.45427 A16 2.07506 -0.00002 0.00000 -0.00031 -0.00031 2.07475 A17 2.07679 0.00008 0.00000 0.00027 0.00027 2.07706 A18 1.98680 -0.00004 0.00000 -0.00023 -0.00023 1.98657 A19 2.10342 0.00001 0.00000 -0.00014 -0.00014 2.10328 A20 2.06253 0.00002 0.00000 0.00027 0.00027 2.06280 A21 2.06267 -0.00003 0.00000 0.00008 0.00008 2.06275 A22 2.07473 0.00002 0.00000 0.00005 0.00005 2.07479 A23 2.07729 -0.00010 0.00000 -0.00029 -0.00029 2.07700 A24 1.98627 0.00004 0.00000 0.00026 0.00026 1.98653 A25 1.00718 -0.00011 0.00000 0.00048 0.00048 1.00765 A26 2.45329 0.00006 0.00000 0.00106 0.00106 2.45435 A27 1.69477 -0.00001 0.00000 -0.00040 -0.00040 1.69437 A28 1.00798 0.00013 0.00000 -0.00014 -0.00014 1.00784 A29 1.69450 -0.00001 0.00000 -0.00032 -0.00032 1.69418 A30 2.45424 -0.00004 0.00000 0.00029 0.00029 2.45453 D1 3.10155 -0.00002 0.00000 0.00130 0.00130 3.10285 D2 0.31386 -0.00001 0.00000 0.00192 0.00192 0.31578 D3 -0.62484 0.00002 0.00000 0.00002 0.00002 -0.62482 D4 2.87065 0.00003 0.00000 0.00065 0.00065 2.87130 D5 -0.76360 -0.00004 0.00000 0.00042 0.00042 -0.76318 D6 -3.10367 -0.00004 0.00000 0.00123 0.00123 -3.10244 D7 0.62475 0.00002 0.00000 0.00058 0.00058 0.62534 D8 2.02406 -0.00004 0.00000 -0.00018 -0.00018 2.02388 D9 -0.31602 -0.00005 0.00000 0.00064 0.00064 -0.31538 D10 -2.87078 0.00002 0.00000 -0.00001 -0.00001 -2.87079 D11 -3.14095 -0.00002 0.00000 -0.00039 -0.00039 -3.14134 D12 -1.04964 -0.00002 0.00000 -0.00075 -0.00075 -1.05039 D13 1.43654 0.00000 0.00000 -0.00062 -0.00062 1.43591 D14 -1.43451 0.00000 0.00000 -0.00053 -0.00053 -1.43504 D15 0.65680 0.00001 0.00000 -0.00088 -0.00088 0.65592 D16 -3.14020 0.00003 0.00000 -0.00076 -0.00076 -3.14097 D17 1.05168 -0.00003 0.00000 -0.00063 -0.00063 1.05104 D18 -3.14020 -0.00002 0.00000 -0.00099 -0.00099 -3.14118 D19 -0.65402 0.00000 0.00000 -0.00087 -0.00087 -0.65489 D20 0.76309 -0.00005 0.00000 0.00008 0.00008 0.76317 D21 -2.02343 -0.00006 0.00000 -0.00060 -0.00060 -2.02403 D22 -0.62489 0.00001 0.00000 -0.00011 -0.00011 -0.62500 D23 2.87177 0.00000 0.00000 -0.00078 -0.00078 2.87099 D24 3.10214 -0.00003 0.00000 0.00047 0.00047 3.10261 D25 0.31562 -0.00005 0.00000 -0.00021 -0.00021 0.31541 D26 0.62560 0.00000 0.00000 -0.00079 -0.00079 0.62481 D27 -3.10228 -0.00007 0.00000 -0.00065 -0.00065 -3.10292 D28 -2.87109 0.00002 0.00000 -0.00008 -0.00008 -2.87117 D29 -0.31578 -0.00004 0.00000 0.00007 0.00007 -0.31572 D30 0.76327 -0.00005 0.00000 0.00000 0.00000 0.76327 D31 -2.02442 -0.00004 0.00000 0.00063 0.00063 -2.02380 D32 3.14136 0.00000 0.00000 0.00029 0.00029 -3.14154 D33 1.05054 0.00000 0.00000 -0.00002 -0.00002 1.05053 D34 -1.43514 0.00001 0.00000 -0.00048 -0.00048 -1.43562 D35 1.43595 0.00000 0.00000 0.00002 0.00002 1.43598 D36 -0.65486 0.00001 0.00000 -0.00028 -0.00028 -0.65514 D37 -3.14054 0.00001 0.00000 -0.00074 -0.00074 -3.14128 D38 -1.05066 0.00001 0.00000 0.00012 0.00012 -1.05054 D39 -3.14148 0.00001 0.00000 -0.00019 -0.00019 3.14152 D40 0.65603 0.00002 0.00000 -0.00065 -0.00065 0.65538 D41 -0.76290 -0.00007 0.00000 -0.00023 -0.00023 -0.76313 D42 2.02359 -0.00004 0.00000 0.00049 0.00049 2.02408 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-1.217241D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5089 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3895 1.5089 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 3.1462 1.5529 5.9358 -DE/DX = 0.0 ! ! R7 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3892 1.5089 1.3162 -DE/DX = -0.0002 ! ! R10 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3894 1.3162 1.5089 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 3.1477 5.9358 1.5529 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 118.9913 121.8639 109.9832 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 118.8902 121.8216 109.9626 -DE/DX = 0.0 ! ! A3 A(7,1,12) 113.854 116.3142 107.7167 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5018 124.8022 124.8025 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.1905 119.6816 115.5079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.2014 115.508 119.6816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 57.7621 111.3462 29.3721 -DE/DX = 0.0001 ! ! A8 A(2,3,13) 119.0137 109.9832 121.8638 -DE/DX = -0.0001 ! ! A9 A(2,3,14) 118.8497 109.9626 121.8217 -DE/DX = 0.0 ! ! A10 A(4,3,13) 140.6484 108.3411 145.9753 -DE/DX = 0.0 ! ! A11 A(4,3,14) 97.0635 109.4047 95.2396 -DE/DX = 0.0 ! ! A12 A(13,3,14) 113.8154 107.7166 116.3142 -DE/DX = 0.0 ! ! A13 A(3,4,5) 57.7355 111.3458 29.3718 -DE/DX = -0.0001 ! ! A14 A(3,4,15) 97.0845 109.4049 95.2397 -DE/DX = 0.0 ! ! A15 A(3,4,16) 140.5962 108.3412 145.9747 -DE/DX = 0.0001 ! ! A16 A(5,4,15) 118.8924 109.9626 121.8216 -DE/DX = 0.0 ! ! A17 A(5,4,16) 118.9911 109.9832 121.8639 -DE/DX = 0.0001 ! ! A18 A(15,4,16) 113.8354 107.7167 116.3142 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.517 124.8025 124.8022 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.1745 115.5079 119.6816 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.1821 119.6816 115.508 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8735 121.8217 109.9626 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.0197 121.8638 109.9832 -DE/DX = -0.0001 ! ! A24 A(10,6,11) 113.8047 116.3142 107.7166 -DE/DX = 0.0 ! ! A25 A(2,1,6) 57.7071 29.3718 111.3458 -DE/DX = -0.0001 ! ! A26 A(6,1,7) 140.5632 145.9747 108.3412 -DE/DX = 0.0001 ! ! A27 A(6,1,12) 97.1029 95.2397 109.4049 -DE/DX = 0.0 ! ! A28 A(1,6,5) 57.753 29.3721 111.3462 -DE/DX = 0.0001 ! ! A29 A(1,6,10) 97.0877 95.2396 109.4047 -DE/DX = 0.0 ! ! A30 A(1,6,11) 140.6176 145.9753 108.3411 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.7058 179.1186 -125.2367 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.9827 0.2058 55.8071 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -35.8006 -1.0997 -6.7738 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 164.4763 179.9876 174.27 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -43.7509 -114.6563 -26.8412 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -177.8275 125.2372 -179.1203 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 35.7957 6.7745 1.0995 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 115.97 64.2971 152.0745 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.1066 -55.8094 -0.2046 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -164.4834 -174.2722 -179.9848 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9634 -179.9989 -179.9988 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -60.14 -58.2439 -23.5645 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 82.3075 58.9294 135.0854 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -82.1913 -58.9271 -135.085 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 37.6321 62.828 21.3493 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -179.9204 -179.9988 179.9992 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 60.2566 58.2459 23.5668 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -179.92 -179.9991 -179.9989 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -37.4725 -62.8258 -21.349 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 43.7217 114.6569 26.841 -DE/DX = -0.0001 ! ! D21 D(3,4,5,9) -115.934 -64.2994 -152.0718 -DE/DX = -0.0001 ! ! D22 D(15,4,5,6) -35.8037 -6.7738 -1.0997 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 164.5406 174.27 179.9876 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 177.7395 -125.2367 179.1186 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 18.0837 55.8071 0.2058 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 35.8444 1.0995 6.7745 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -177.7473 -179.1203 125.2372 -DE/DX = -0.0001 ! ! D28 D(9,5,6,10) -164.5013 -179.9848 -174.2722 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -18.0931 -0.2046 -55.8094 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 43.7321 26.841 114.6569 -DE/DX = -0.0001 ! ! D31 D(6,1,2,8) -115.991 -152.0718 -64.2994 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -180.0134 -179.9988 -179.9989 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 60.1917 23.5668 58.2459 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -82.2274 -135.085 -58.9271 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 82.2741 135.0854 58.9294 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -37.5208 -21.349 -62.8258 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -179.94 179.9992 -179.9988 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -60.1984 -23.5645 -58.2439 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 180.0067 -179.9989 -179.9991 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 37.5876 21.3493 62.828 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -43.7111 -26.8412 -114.6563 -DE/DX = -0.0001 ! ! D42 D(9,5,6,1) 115.9432 152.0745 64.2971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085004 0.734356 -1.068281 2 6 0 -0.044406 1.234250 -0.432218 3 6 0 -0.208947 1.078203 0.938611 4 6 0 0.801417 -1.260591 -0.907476 5 6 0 0.635998 -1.416220 0.463062 6 6 0 -0.493258 -0.915234 1.098789 7 1 0 1.170084 0.835919 -2.136081 8 1 0 -0.916302 1.436381 -1.029184 9 1 0 1.507828 -1.618004 1.060279 10 1 0 -1.435048 -0.944847 0.582881 11 1 0 -0.579557 -1.017022 2.166461 12 1 0 2.026924 0.764011 -0.552653 13 1 0 -1.109159 1.443519 1.401109 14 1 0 0.656129 1.128445 1.573555 15 1 0 -0.062843 -1.310130 -1.543520 16 1 0 1.702320 -1.625696 -1.368818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389258 0.000000 3 C 2.412500 1.389459 0.000000 4 C 2.021409 2.676849 3.146241 0.000000 5 C 2.677983 2.879144 2.676234 1.389229 0.000000 6 C 3.147738 2.676889 2.019970 2.412583 1.389372 7 H 1.075988 2.129978 3.378485 2.457791 3.480362 8 H 2.121224 1.075838 2.121523 3.199848 3.574040 9 H 3.200491 3.573839 3.198695 2.121042 1.075859 10 H 3.449162 2.777188 2.392195 2.706037 2.127389 11 H 4.037529 3.479618 2.456610 3.378684 2.130376 12 H 1.074228 2.127448 2.705865 2.393069 2.778446 13 H 3.378632 2.130395 1.075984 4.036345 3.479025 14 H 2.705280 2.127221 1.074260 3.447334 2.776494 15 H 2.392348 2.776546 3.447674 1.074221 2.127441 16 H 2.457895 3.479592 4.035869 1.075994 2.129954 6 7 8 9 10 6 C 0.000000 7 H 4.037032 0.000000 8 H 3.199583 2.436961 0.000000 9 H 2.121253 4.043825 4.423971 0.000000 10 H 1.074248 4.165404 2.922002 3.056398 0.000000 11 H 1.075979 5.000650 4.042861 2.437621 1.801333 12 H 3.449412 1.801830 3.056426 2.923184 4.024287 13 H 2.456512 4.251570 2.437944 4.041993 2.545583 14 H 2.392303 3.756478 3.056405 2.920928 3.106927 15 H 2.706104 2.544949 2.921687 3.056397 2.556943 16 H 3.378521 2.632777 4.043370 2.436882 3.757095 11 12 13 14 15 11 H 0.000000 12 H 4.166461 0.000000 13 H 2.630685 3.756852 0.000000 14 H 2.545875 2.555905 1.801458 0.000000 15 H 3.757241 3.106607 4.165118 4.022403 0.000000 16 H 4.251546 2.546015 4.999699 4.163816 1.801639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986326 -1.199666 0.256637 2 6 0 1.412382 0.009816 -0.277839 3 6 0 0.968025 1.212764 0.257007 4 6 0 -0.968811 -1.212881 -0.256550 5 6 0 -1.412633 -0.009641 0.277485 6 6 0 -0.985452 1.199644 -0.256838 7 1 0 1.316117 -2.116552 -0.199772 8 1 0 1.804230 0.012796 -1.279774 9 1 0 -1.804194 -0.012325 1.279555 10 1 0 -0.831917 1.272715 -1.317544 11 1 0 -1.315345 2.117044 0.198440 12 1 0 0.832886 -1.273033 1.317315 13 1 0 1.285283 2.134905 -0.197686 14 1 0 0.813631 1.282800 1.317805 15 1 0 -0.813548 -1.284163 -1.317099 16 1 0 -1.286170 -2.134402 0.199353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901221 4.0331837 2.4712984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15034 -1.10049 -1.03222 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65468 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34105 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41868 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57306 0.57356 0.87999 0.88838 0.89373 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98263 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07486 1.09160 1.12133 1.14687 1.20025 Alpha virt. eigenvalues -- 1.26116 1.28945 1.29577 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41954 1.43376 Alpha virt. eigenvalues -- 1.45971 1.48847 1.61268 1.62745 1.67682 Alpha virt. eigenvalues -- 1.77720 1.95822 2.00055 2.28248 2.30789 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372812 0.438788 -0.112814 0.092855 -0.055595 -0.018418 2 C 0.438788 5.303757 0.438088 -0.055766 -0.052648 -0.055797 3 C -0.112814 0.438088 5.373227 -0.018479 -0.055924 0.093809 4 C 0.092855 -0.055766 -0.018479 5.372889 0.438873 -0.112767 5 C -0.055595 -0.052648 -0.055924 0.438873 5.303542 0.438080 6 C -0.018418 -0.055797 0.093809 -0.112767 0.438080 5.373078 7 H 0.387645 -0.044541 0.003386 -0.010504 0.001080 0.000186 8 H -0.042370 0.407680 -0.042344 0.000218 0.000010 0.000215 9 H 0.000217 0.000010 0.000219 -0.042412 0.407693 -0.042401 10 H 0.000459 -0.006374 -0.021017 0.000554 -0.049706 0.397039 11 H 0.000186 0.001086 -0.010588 0.003382 -0.044445 0.387623 12 H 0.397095 -0.049709 0.000555 -0.020926 -0.006366 0.000458 13 H 0.003383 -0.044438 0.387624 0.000188 0.001085 -0.010606 14 H 0.000557 -0.049755 0.397066 0.000462 -0.006383 -0.021016 15 H -0.020978 -0.006394 0.000462 0.397087 -0.049711 0.000558 16 H -0.010502 0.001081 0.000187 0.387652 -0.044524 0.003385 7 8 9 10 11 12 1 C 0.387645 -0.042370 0.000217 0.000459 0.000186 0.397095 2 C -0.044541 0.407680 0.000010 -0.006374 0.001086 -0.049709 3 C 0.003386 -0.042344 0.000219 -0.021017 -0.010588 0.000555 4 C -0.010504 0.000218 -0.042412 0.000554 0.003382 -0.020926 5 C 0.001080 0.000010 0.407693 -0.049706 -0.044445 -0.006366 6 C 0.000186 0.000215 -0.042401 0.397039 0.387623 0.000458 7 H 0.471760 -0.002377 -0.000016 -0.000011 0.000000 -0.024050 8 H -0.002377 0.468675 0.000004 0.000398 -0.000016 0.002272 9 H -0.000016 0.000004 0.468823 0.002275 -0.002378 0.000396 10 H -0.000011 0.000398 0.002275 0.474435 -0.024087 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024087 0.471758 -0.000011 12 H -0.024050 0.002272 0.000396 -0.000005 -0.000011 0.474224 13 H -0.000062 -0.002373 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000041 0.002274 0.000399 0.000960 -0.000562 0.001854 15 H -0.000562 0.000396 0.002275 0.001853 -0.000042 0.000955 16 H -0.000291 -0.000016 -0.002382 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003383 0.000557 -0.020978 -0.010502 2 C -0.044438 -0.049755 -0.006394 0.001081 3 C 0.387624 0.397066 0.000462 0.000187 4 C 0.000188 0.000462 0.397087 0.387652 5 C 0.001085 -0.006383 -0.049711 -0.044524 6 C -0.010606 -0.021016 0.000558 0.003385 7 H -0.000062 -0.000041 -0.000562 -0.000291 8 H -0.002373 0.002274 0.000396 -0.000016 9 H -0.000016 0.000399 0.002275 -0.002382 10 H -0.000563 0.000960 0.001853 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000955 -0.000563 13 H 0.471755 -0.024069 -0.000011 0.000000 14 H -0.024069 0.474463 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474363 -0.024073 16 H 0.000000 -0.000011 -0.024073 0.471777 Mulliken atomic charges: 1 1 C -0.433320 2 C -0.225069 3 C -0.433457 4 C -0.433308 5 C -0.225059 6 C -0.433428 7 H 0.218400 8 H 0.207355 9 H 0.207294 10 H 0.223831 11 H 0.218446 12 H 0.223861 13 H 0.218438 14 H 0.223806 15 H 0.223825 16 H 0.218383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008942 2 C -0.017714 3 C 0.008787 4 C 0.008901 5 C -0.017765 6 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 0.0003 Z= 0.0001 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6419 ZZ= -36.8756 XY= -0.0640 XZ= -2.0251 YZ= -0.0149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3227 ZZ= 2.0889 XY= -0.0640 XZ= -2.0251 YZ= -0.0149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= 0.0040 ZZZ= 0.0018 XYY= 0.0004 XXY= 0.0028 XXZ= 0.0005 XZZ= 0.0050 YZZ= -0.0055 YYZ= -0.0016 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7032 YYYY= -308.2619 ZZZZ= -86.4960 XXXY= -0.4331 XXXZ= -13.2361 YYYX= -0.1334 YYYZ= -0.0832 ZZZX= -2.6522 ZZZY= -0.0240 XXYY= -111.5028 XXZZ= -73.4699 YYZZ= -68.8273 XXYZ= -0.0378 YYXZ= -4.0282 ZZXY= -0.0201 N-N= 2.317473443506D+02 E-N=-1.001834775018D+03 KE= 2.312257613900D+02 1|1|UNPC-CH-LAPTOP-10|FTS|RHF|3-21G|C6H10|CSY07|16-Feb-2010|0||# opt=( calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,1.0850039391,0.7343560923,-1.0682811109|C,-0.0444059389,1.2 342502243,-0.4322179246|C,-0.2089473517,1.078202854,0.9386111732|C,0.8 014173032,-1.2605908284,-0.907476163|C,0.6359979882,-1.4162202836,0.46 30615881|C,-0.493257664,-0.9152341812,1.0987894385|H,1.1700837803,0.83 59185961,-2.1360814382|H,-0.916301517,1.4363806118,-1.0291840625|H,1.5 078281247,-1.6180035452,1.0602785945|H,-1.4350483683,-0.9448465745,0.5 828805525|H,-0.5795568416,-1.0170215375,2.1664606541|H,2.0269240194,0. 7640113857,-0.5526532836|H,-1.1091593265,1.4435191775,1.4011090266|H,0 .6561287089,1.1284445525,1.5735549709|H,-0.06284288,-1.3101303401,-1.5 435201246|H,1.7023202443,-1.6256956637,-1.3688178411||Version=IA32W-G0 9RevA.02|State=1-A|HF=-231.6193224|RMSD=3.672e-009|RMSF=8.041e-005|Dip ole=-0.0000834,0.0006619,-0.0000484|Quadrupole=1.9771013,-4.2373959,2. 2602946,-0.8698104,-0.1690866,0.5902128|PG=C01 [X(C6H10)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 12:33:35 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\csy07\Desktop\mod 3\cope b\qst2_1.chk Charge = 0 Multiplicity = 1 C,0,1.0850039391,0.7343560923,-1.0682811109 C,0,-0.0444059389,1.2342502243,-0.4322179246 C,0,-0.2089473517,1.078202854,0.9386111732 C,0,0.8014173032,-1.2605908284,-0.907476163 C,0,0.6359979882,-1.4162202836,0.4630615881 C,0,-0.493257664,-0.9152341812,1.0987894385 H,0,1.1700837803,0.8359185961,-2.1360814382 H,0,-0.916301517,1.4363806118,-1.0291840625 H,0,1.5078281247,-1.6180035452,1.0602785945 H,0,-1.4350483683,-0.9448465745,0.5828805525 H,0,-0.5795568416,-1.0170215375,2.1664606541 H,0,2.0269240194,0.7640113857,-0.5526532836 H,0,-1.1091593265,1.4435191775,1.4011090266 H,0,0.6561287089,1.1284445525,1.5735549709 H,0,-0.06284288,-1.3101303401,-1.5435201246 H,0,1.7023202443,-1.6256956637,-1.3688178411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3895 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(3,4) 3.1462 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! R16 R(1,6) 3.1477 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.9913 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8902 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 113.854 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5018 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.1905 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.2014 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 57.7621 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.0137 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8497 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 140.6484 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 97.0635 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 113.8154 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 57.7355 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 97.0845 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 140.5962 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8924 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 118.9911 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 113.8354 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.517 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.1745 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 118.1821 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8735 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.0197 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 113.8047 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 57.7071 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 140.5632 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 97.1029 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 57.753 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 97.0877 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 140.6176 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 177.7058 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.9827 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -35.8006 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 164.4763 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -43.7509 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -177.8275 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 35.7957 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 115.97 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -18.1066 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -164.4834 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.9634 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -60.14 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 82.3075 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) -82.1913 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) 37.6321 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -179.9204 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 60.2566 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -179.92 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) -37.4725 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 43.7217 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -115.934 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -35.8037 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 164.5406 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 177.7395 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 18.0837 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 35.8444 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -177.7473 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -164.5013 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -18.0931 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 43.7321 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -115.991 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 179.9866 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) 60.1917 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) -82.2274 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 82.2741 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -37.5208 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -179.94 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) -60.1984 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -179.9933 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) 37.5876 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -43.7111 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 115.9432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.085004 0.734356 -1.068281 2 6 0 -0.044406 1.234250 -0.432218 3 6 0 -0.208947 1.078203 0.938611 4 6 0 0.801417 -1.260591 -0.907476 5 6 0 0.635998 -1.416220 0.463062 6 6 0 -0.493258 -0.915234 1.098789 7 1 0 1.170084 0.835919 -2.136081 8 1 0 -0.916302 1.436381 -1.029184 9 1 0 1.507828 -1.618004 1.060279 10 1 0 -1.435048 -0.944847 0.582881 11 1 0 -0.579557 -1.017022 2.166461 12 1 0 2.026924 0.764011 -0.552653 13 1 0 -1.109159 1.443519 1.401109 14 1 0 0.656129 1.128445 1.573555 15 1 0 -0.062843 -1.310130 -1.543520 16 1 0 1.702320 -1.625696 -1.368818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389258 0.000000 3 C 2.412500 1.389459 0.000000 4 C 2.021409 2.676849 3.146241 0.000000 5 C 2.677983 2.879144 2.676234 1.389229 0.000000 6 C 3.147738 2.676889 2.019970 2.412583 1.389372 7 H 1.075988 2.129978 3.378485 2.457791 3.480362 8 H 2.121224 1.075838 2.121523 3.199848 3.574040 9 H 3.200491 3.573839 3.198695 2.121042 1.075859 10 H 3.449162 2.777188 2.392195 2.706037 2.127389 11 H 4.037529 3.479618 2.456610 3.378684 2.130376 12 H 1.074228 2.127448 2.705865 2.393069 2.778446 13 H 3.378632 2.130395 1.075984 4.036345 3.479025 14 H 2.705280 2.127221 1.074260 3.447334 2.776494 15 H 2.392348 2.776546 3.447674 1.074221 2.127441 16 H 2.457895 3.479592 4.035869 1.075994 2.129954 6 7 8 9 10 6 C 0.000000 7 H 4.037032 0.000000 8 H 3.199583 2.436961 0.000000 9 H 2.121253 4.043825 4.423971 0.000000 10 H 1.074248 4.165404 2.922002 3.056398 0.000000 11 H 1.075979 5.000650 4.042861 2.437621 1.801333 12 H 3.449412 1.801830 3.056426 2.923184 4.024287 13 H 2.456512 4.251570 2.437944 4.041993 2.545583 14 H 2.392303 3.756478 3.056405 2.920928 3.106927 15 H 2.706104 2.544949 2.921687 3.056397 2.556943 16 H 3.378521 2.632777 4.043370 2.436882 3.757095 11 12 13 14 15 11 H 0.000000 12 H 4.166461 0.000000 13 H 2.630685 3.756852 0.000000 14 H 2.545875 2.555905 1.801458 0.000000 15 H 3.757241 3.106607 4.165118 4.022403 0.000000 16 H 4.251546 2.546015 4.999699 4.163816 1.801639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986326 -1.199666 0.256637 2 6 0 1.412382 0.009816 -0.277839 3 6 0 0.968025 1.212764 0.257007 4 6 0 -0.968811 -1.212881 -0.256550 5 6 0 -1.412633 -0.009641 0.277485 6 6 0 -0.985452 1.199644 -0.256838 7 1 0 1.316117 -2.116552 -0.199772 8 1 0 1.804230 0.012796 -1.279774 9 1 0 -1.804194 -0.012325 1.279555 10 1 0 -0.831917 1.272715 -1.317544 11 1 0 -1.315345 2.117044 0.198440 12 1 0 0.832886 -1.273033 1.317315 13 1 0 1.285283 2.134905 -0.197686 14 1 0 0.813631 1.282800 1.317805 15 1 0 -0.813548 -1.284163 -1.317099 16 1 0 -1.286170 -2.134402 0.199353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901221 4.0331837 2.4712984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7473443506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\csy07\De sktop\mod 3\cope b\qst2_1.chk 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4687201. SCF Done: E(RHF) = -231.619322379 A.U. after 1 cycles Convg = 0.5659D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.08D-08 7.31D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.87D-09 2.53D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.19D-10 4.05D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.85D-12 5.27D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-14 7.60D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-07 9.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-12 5.60D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-14 2.90D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15034 -1.10049 -1.03222 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65468 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20669 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34105 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41868 0.53028 0.53979 Alpha virt. eigenvalues -- 0.57306 0.57356 0.87999 0.88838 0.89373 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98263 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07486 1.09160 1.12133 1.14687 1.20025 Alpha virt. eigenvalues -- 1.26116 1.28945 1.29577 1.31542 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41954 1.43376 Alpha virt. eigenvalues -- 1.45971 1.48847 1.61268 1.62745 1.67682 Alpha virt. eigenvalues -- 1.77720 1.95822 2.00055 2.28248 2.30789 Alpha virt. eigenvalues -- 2.75388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372812 0.438788 -0.112814 0.092855 -0.055595 -0.018418 2 C 0.438788 5.303757 0.438088 -0.055766 -0.052648 -0.055797 3 C -0.112814 0.438088 5.373227 -0.018479 -0.055924 0.093809 4 C 0.092855 -0.055766 -0.018479 5.372889 0.438873 -0.112767 5 C -0.055595 -0.052648 -0.055924 0.438873 5.303542 0.438080 6 C -0.018418 -0.055797 0.093809 -0.112767 0.438080 5.373078 7 H 0.387645 -0.044541 0.003386 -0.010504 0.001080 0.000186 8 H -0.042370 0.407680 -0.042344 0.000218 0.000010 0.000215 9 H 0.000217 0.000010 0.000219 -0.042412 0.407693 -0.042401 10 H 0.000459 -0.006374 -0.021017 0.000554 -0.049706 0.397039 11 H 0.000186 0.001086 -0.010588 0.003382 -0.044445 0.387623 12 H 0.397095 -0.049709 0.000555 -0.020926 -0.006366 0.000458 13 H 0.003383 -0.044438 0.387624 0.000188 0.001085 -0.010606 14 H 0.000557 -0.049755 0.397066 0.000462 -0.006383 -0.021016 15 H -0.020978 -0.006394 0.000462 0.397087 -0.049711 0.000558 16 H -0.010502 0.001081 0.000187 0.387652 -0.044524 0.003385 7 8 9 10 11 12 1 C 0.387645 -0.042370 0.000217 0.000459 0.000186 0.397095 2 C -0.044541 0.407680 0.000010 -0.006374 0.001086 -0.049709 3 C 0.003386 -0.042344 0.000219 -0.021017 -0.010588 0.000555 4 C -0.010504 0.000218 -0.042412 0.000554 0.003382 -0.020926 5 C 0.001080 0.000010 0.407693 -0.049706 -0.044445 -0.006366 6 C 0.000186 0.000215 -0.042401 0.397039 0.387623 0.000458 7 H 0.471760 -0.002377 -0.000016 -0.000011 0.000000 -0.024050 8 H -0.002377 0.468675 0.000004 0.000398 -0.000016 0.002272 9 H -0.000016 0.000004 0.468823 0.002275 -0.002378 0.000396 10 H -0.000011 0.000398 0.002275 0.474435 -0.024087 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024087 0.471758 -0.000011 12 H -0.024050 0.002272 0.000396 -0.000005 -0.000011 0.474224 13 H -0.000062 -0.002373 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000041 0.002274 0.000399 0.000960 -0.000562 0.001854 15 H -0.000562 0.000396 0.002275 0.001853 -0.000042 0.000955 16 H -0.000291 -0.000016 -0.002382 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003383 0.000557 -0.020978 -0.010502 2 C -0.044438 -0.049755 -0.006394 0.001081 3 C 0.387624 0.397066 0.000462 0.000187 4 C 0.000188 0.000462 0.397087 0.387652 5 C 0.001085 -0.006383 -0.049711 -0.044524 6 C -0.010606 -0.021016 0.000558 0.003385 7 H -0.000062 -0.000041 -0.000562 -0.000291 8 H -0.002373 0.002274 0.000396 -0.000016 9 H -0.000016 0.000399 0.002275 -0.002382 10 H -0.000563 0.000960 0.001853 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000955 -0.000563 13 H 0.471755 -0.024069 -0.000011 0.000000 14 H -0.024069 0.474463 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474363 -0.024073 16 H 0.000000 -0.000011 -0.024073 0.471777 Mulliken atomic charges: 1 1 C -0.433320 2 C -0.225069 3 C -0.433457 4 C -0.433308 5 C -0.225059 6 C -0.433428 7 H 0.218400 8 H 0.207355 9 H 0.207294 10 H 0.223831 11 H 0.218446 12 H 0.223861 13 H 0.218438 14 H 0.223806 15 H 0.223825 16 H 0.218383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008942 2 C -0.017714 3 C 0.008787 4 C 0.008901 5 C -0.017765 6 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084182 2 C -0.212339 3 C 0.083998 4 C 0.084059 5 C -0.212503 6 C 0.084515 7 H 0.018069 8 H 0.027459 9 H 0.027408 10 H -0.009779 11 H 0.017922 12 H -0.009594 13 H 0.017966 14 H -0.009774 15 H -0.009675 16 H 0.018087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092657 2 C -0.184881 3 C 0.092191 4 C 0.092470 5 C -0.185095 6 C 0.092657 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= 0.0003 Z= 0.0001 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6419 ZZ= -36.8756 XY= -0.0640 XZ= -2.0251 YZ= -0.0149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3227 ZZ= 2.0889 XY= -0.0640 XZ= -2.0251 YZ= -0.0149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= 0.0040 ZZZ= 0.0018 XYY= 0.0004 XXY= 0.0028 XXZ= 0.0005 XZZ= 0.0050 YZZ= -0.0055 YYZ= -0.0016 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7032 YYYY= -308.2619 ZZZZ= -86.4960 XXXY= -0.4331 XXXZ= -13.2361 YYYX= -0.1334 YYYZ= -0.0832 ZZZX= -2.6522 ZZZY= -0.0240 XXYY= -111.5028 XXZZ= -73.4699 YYZZ= -68.8273 XXYZ= -0.0378 YYXZ= -4.0282 ZZXY= -0.0201 N-N= 2.317473443506D+02 E-N=-1.001834775083D+03 KE= 2.312257614108D+02 Exact polarizability: 64.164 -0.064 70.948 -5.798 -0.044 49.768 Approx polarizability: 63.868 -0.055 69.202 -7.394 -0.055 45.880 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9427 0.0002 0.0004 0.0007 2.3096 5.5465 Low frequencies --- 8.3167 209.6284 395.8518 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0423567 2.5557053 0.4526522 Diagonal vibrational hyperpolarizability: 0.0768312 0.1458738 -0.0260049 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9427 209.6282 395.8518 Red. masses -- 9.8847 2.2191 6.7667 Frc consts -- 3.8964 0.0575 0.6247 IR Inten -- 5.8485 1.5757 0.0000 Raman Activ -- 0.0033 0.0000 16.9451 Depolar (P) -- 0.2924 0.6181 0.3833 Depolar (U) -- 0.4525 0.7640 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 0.04 -0.05 -0.17 0.20 0.15 -0.16 -0.01 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 1 -0.20 0.04 -0.05 -0.17 0.20 0.15 0.16 0.02 0.01 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.15 -0.02 0.01 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.15 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1703 422.0600 497.0492 Red. masses -- 4.3757 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0016 6.3563 0.0000 Raman Activ -- 17.2270 0.0024 3.8809 Depolar (P) -- 0.7500 0.7498 0.5424 Depolar (U) -- 0.8571 0.8570 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 6 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 0.01 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 9 1 0.01 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 10 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.03 -0.36 -0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 12 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 -0.03 0.35 0.08 13 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.03 0.28 14 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 16 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 0.05 -0.03 -0.28 7 8 9 A A A Frequencies -- 528.0146 574.7433 876.1314 Red. masses -- 1.5775 2.6364 1.5987 Frc consts -- 0.2591 0.5131 0.7230 IR Inten -- 1.2901 0.0001 168.6657 Raman Activ -- 0.0000 36.2035 0.1710 Depolar (P) -- 0.6451 0.7495 0.7211 Depolar (U) -- 0.7843 0.8568 0.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.00 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.13 0.00 0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.00 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 6 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.31 -0.03 -0.09 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.27 0.00 -0.15 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.38 0.00 -0.20 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.16 -0.04 0.04 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.40 -0.03 -0.13 12 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.12 -0.02 0.03 13 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.31 0.03 -0.09 14 1 -0.19 -0.28 -0.01 -0.11 -0.11 -0.09 0.12 0.02 0.03 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.16 0.04 0.04 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.41 0.02 -0.14 10 11 12 A A A Frequencies -- 876.6061 905.1090 909.6052 Red. masses -- 1.3946 1.1817 1.1447 Frc consts -- 0.6314 0.5704 0.5580 IR Inten -- 2.9793 30.1497 0.0199 Raman Activ -- 9.5834 0.0008 0.7386 Depolar (P) -- 0.7225 0.5358 0.7500 Depolar (U) -- 0.8389 0.6977 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 2 6 0.13 0.00 0.05 0.00 0.06 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.02 -0.04 5 6 -0.09 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 6 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.02 0.04 7 1 -0.35 0.01 -0.17 0.42 0.02 0.16 0.21 -0.10 0.26 8 1 -0.45 0.00 -0.18 0.00 0.11 0.00 0.00 0.07 0.00 9 1 0.37 0.00 0.14 0.00 0.11 0.00 0.00 -0.06 0.00 10 1 -0.12 0.05 -0.03 0.17 0.03 0.05 0.29 -0.19 0.07 11 1 0.26 -0.02 0.14 0.42 0.02 0.17 -0.20 0.10 -0.25 12 1 0.15 -0.06 0.04 0.19 0.03 0.05 -0.28 0.19 -0.07 13 1 -0.35 -0.02 -0.17 -0.41 0.02 -0.16 -0.22 -0.11 -0.26 14 1 0.15 0.06 0.04 -0.19 0.02 -0.05 0.28 0.20 0.07 15 1 -0.12 -0.05 -0.03 -0.17 0.03 -0.05 -0.29 -0.20 -0.07 16 1 0.26 0.02 0.14 -0.42 0.01 -0.17 0.20 0.11 0.25 13 14 15 A A A Frequencies -- 1019.0855 1087.0655 1097.1119 Red. masses -- 1.2972 1.9477 1.2738 Frc consts -- 0.7938 1.3561 0.9034 IR Inten -- 3.5023 0.0000 38.4008 Raman Activ -- 0.0007 36.3880 0.0001 Depolar (P) -- 0.2146 0.1280 0.4083 Depolar (U) -- 0.3534 0.2269 0.5799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 5 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 7 1 -0.02 0.15 -0.22 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 9 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 10 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 11 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 13 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 14 1 -0.23 -0.29 -0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 15 1 -0.23 -0.29 -0.10 0.03 -0.09 0.01 -0.25 -0.08 -0.05 16 1 0.01 0.15 0.22 0.14 0.22 0.28 0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3797 1135.2321 1137.1939 Red. masses -- 1.0525 1.7011 1.0265 Frc consts -- 0.7604 1.2917 0.7821 IR Inten -- 0.0004 4.3265 2.7776 Raman Activ -- 3.5546 0.0000 0.0001 Depolar (P) -- 0.7500 0.4385 0.4994 Depolar (U) -- 0.8571 0.6097 0.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.02 -0.02 -0.01 4 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.02 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.25 -0.16 0.10 -0.32 -0.27 0.10 -0.23 -0.12 0.05 8 1 0.00 0.26 0.00 0.32 0.01 0.06 -0.01 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.01 0.06 -0.01 0.16 0.00 10 1 -0.23 -0.25 -0.02 0.05 0.03 0.04 0.35 0.18 0.07 11 1 0.26 0.16 -0.10 -0.32 -0.27 0.10 -0.23 -0.12 0.05 12 1 0.22 0.25 0.02 0.06 0.03 0.04 0.35 0.18 0.08 13 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.13 -0.06 14 1 -0.23 0.25 -0.02 0.03 -0.01 0.04 -0.35 0.18 -0.08 15 1 0.23 -0.25 0.02 0.03 -0.01 0.04 -0.36 0.18 -0.08 16 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.25 -0.13 -0.06 19 20 21 A A A Frequencies -- 1164.8320 1221.8375 1247.2203 Red. masses -- 1.2571 1.1709 1.2331 Frc consts -- 1.0050 1.0299 1.1301 IR Inten -- 0.0001 0.0001 0.0030 Raman Activ -- 20.9748 12.5616 7.7118 Depolar (P) -- 0.6644 0.0862 0.7500 Depolar (U) -- 0.7984 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.02 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.06 0.01 -0.02 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.06 -0.01 -0.02 7 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 -0.35 -0.07 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 10 1 0.16 0.01 0.01 0.44 -0.02 0.12 0.32 0.05 0.05 11 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.07 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.02 -0.12 -0.34 -0.05 -0.05 13 1 -0.40 0.19 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 14 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 0.33 -0.04 0.05 15 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.34 0.05 -0.05 16 1 0.40 -0.19 0.00 -0.04 0.02 0.01 -0.35 0.06 -0.09 22 23 24 A A A Frequencies -- 1266.9939 1367.7557 1391.4567 Red. masses -- 1.3422 1.4600 1.8718 Frc consts -- 1.2695 1.6093 2.1353 IR Inten -- 6.2007 2.9461 0.0001 Raman Activ -- 0.0030 0.0004 23.8558 Depolar (P) -- 0.7361 0.5906 0.2108 Depolar (U) -- 0.8480 0.7426 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 11 1 -0.24 0.02 -0.14 -0.14 -0.09 0.02 -0.12 -0.10 0.06 12 1 -0.39 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 -0.24 -0.03 -0.14 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.07 -0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 15 1 -0.40 0.07 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8113 1414.2926 1575.1606 Red. masses -- 1.3659 1.9617 1.4006 Frc consts -- 1.6041 2.3118 2.0475 IR Inten -- 0.0001 1.1725 4.9076 Raman Activ -- 26.1249 0.0005 0.0002 Depolar (P) -- 0.7500 0.7292 0.4491 Depolar (U) -- 0.8571 0.8434 0.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.00 -0.61 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 -0.08 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.8829 1677.5835 1679.3538 Red. masses -- 1.2442 1.4316 1.2230 Frc consts -- 1.8905 2.3737 2.0322 IR Inten -- 0.0001 0.1997 11.4874 Raman Activ -- 18.3021 0.0008 0.0363 Depolar (P) -- 0.7500 0.4593 0.7469 Depolar (U) -- 0.8571 0.6295 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.05 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.05 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.16 -0.34 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 10 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 -0.07 0.31 0.04 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.31 12 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.08 0.34 0.05 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.16 -0.33 14 1 0.08 0.26 -0.01 -0.10 -0.34 0.03 -0.07 -0.34 0.05 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.31 0.04 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.14 -0.30 31 32 33 A A A Frequencies -- 1680.6140 1731.7979 3299.2203 Red. masses -- 1.2185 2.5143 1.0604 Frc consts -- 2.0277 4.4429 6.8007 IR Inten -- 0.0223 0.0000 19.0062 Raman Activ -- 18.7158 3.3418 0.0269 Depolar (P) -- 0.7470 0.7500 0.6836 Depolar (U) -- 0.8552 0.8571 0.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 6 -0.01 0.06 0.04 0.02 -0.11 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 -0.05 -0.14 0.31 -0.03 -0.02 0.22 -0.11 0.33 0.17 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 10 1 -0.08 0.34 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 11 1 0.06 0.16 -0.34 0.03 0.02 -0.22 -0.11 0.31 0.16 12 1 0.07 -0.31 -0.04 0.04 -0.32 -0.06 0.05 0.01 -0.26 13 1 -0.05 0.14 0.31 0.03 -0.02 -0.22 -0.10 -0.32 0.16 14 1 0.07 0.31 -0.04 -0.03 -0.32 0.06 0.04 -0.01 -0.25 15 1 -0.07 -0.34 0.05 0.03 0.32 -0.06 0.05 -0.01 -0.26 16 1 0.06 -0.16 -0.34 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.7021 3304.0176 3306.0651 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7925 6.8395 6.8073 IR Inten -- 0.0138 0.0018 42.1273 Raman Activ -- 48.6084 148.9755 0.0085 Depolar (P) -- 0.7499 0.2686 0.1889 Depolar (U) -- 0.8571 0.4235 0.3178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.31 0.17 0.11 -0.30 -0.15 0.11 -0.31 -0.16 8 1 0.00 0.00 0.01 -0.14 0.00 0.35 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.06 -0.02 0.34 11 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 12 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.05 -0.02 0.33 13 1 0.11 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 14 1 -0.06 0.01 0.33 -0.04 0.01 0.23 0.06 -0.01 -0.33 15 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 0.06 -0.01 -0.33 16 1 -0.10 -0.31 0.16 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8972 3319.4820 3372.5674 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0351 7.4697 IR Inten -- 26.5644 0.0220 6.2412 Raman Activ -- 0.3290 319.7537 0.0602 Depolar (P) -- 0.1080 0.1415 0.5507 Depolar (U) -- 0.1950 0.2479 0.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.28 0.14 8 1 -0.23 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 9 1 -0.24 0.00 0.59 0.20 0.00 -0.50 0.00 0.00 0.00 10 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.37 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 12 1 0.03 0.01 -0.21 0.04 0.02 -0.27 -0.06 -0.03 0.35 13 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 14 1 0.03 -0.01 -0.20 0.04 -0.01 -0.27 0.06 -0.03 -0.37 15 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1932 3378.5584 3383.0769 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4893 7.4999 IR Inten -- 0.0018 0.0366 43.2232 Raman Activ -- 124.5225 93.4588 0.0767 Depolar (P) -- 0.6441 0.7489 0.7437 Depolar (U) -- 0.7835 0.8564 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 6 -0.01 -0.02 0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 7 1 -0.09 0.26 0.13 0.10 -0.29 -0.14 0.09 -0.28 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 10 1 0.05 0.03 -0.31 -0.06 -0.03 0.41 0.05 0.03 -0.35 11 1 0.09 -0.25 -0.12 -0.11 0.31 0.15 0.09 -0.26 -0.13 12 1 -0.05 -0.03 0.32 0.06 0.03 -0.39 0.06 0.03 -0.38 13 1 -0.10 -0.30 0.15 -0.09 -0.26 0.12 0.09 0.26 -0.13 14 1 -0.06 0.03 0.37 -0.05 0.02 0.35 0.05 -0.03 -0.35 15 1 0.06 -0.03 -0.39 0.05 -0.02 -0.33 0.06 -0.03 -0.37 16 1 0.10 0.31 -0.15 0.08 0.24 -0.12 0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.17935 447.47310 730.28056 X 0.99990 -0.00434 -0.01382 Y 0.00434 0.99999 -0.00010 Z 0.01382 0.00004 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19356 0.11860 Rotational constants (GHZ): 4.59012 4.03318 2.47130 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.6 (Joules/Mol) 95.76903 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.54 603.09 607.25 715.14 (Kelvin) 759.69 826.93 1260.56 1261.24 1302.25 1308.72 1466.23 1564.04 1578.50 1593.27 1633.34 1636.17 1675.93 1757.95 1794.47 1822.92 1967.89 2001.99 2031.28 2034.85 2266.30 2310.50 2413.67 2416.21 2418.03 2491.67 4746.84 4747.53 4753.74 4756.68 4772.27 4775.99 4852.37 4860.46 4860.99 4867.49 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818002D-57 -57.087245 -131.448240 Total V=0 0.129377D+14 13.111857 30.191166 Vib (Bot) 0.218116D-69 -69.661313 -160.401101 Vib (Bot) 1 0.947610D+00 -0.023370 -0.053812 Vib (Bot) 2 0.451623D+00 -0.345224 -0.794907 Vib (Bot) 3 0.419163D+00 -0.377617 -0.869495 Vib (Bot) 4 0.415374D+00 -0.381561 -0.878577 Vib (Bot) 5 0.331523D+00 -0.479487 -1.104059 Vib (Bot) 6 0.303447D+00 -0.517917 -1.192548 Vib (Bot) 7 0.266525D+00 -0.574262 -1.322286 Vib (V=0) 0.344976D+01 0.537789 1.238305 Vib (V=0) 1 0.157143D+01 0.196295 0.451987 Vib (V=0) 2 0.117377D+01 0.069582 0.160219 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.115003D+01 0.060708 0.139786 Vib (V=0) 5 0.109992D+01 0.041362 0.095240 Vib (V=0) 6 0.108488D+01 0.035380 0.081466 Vib (V=0) 7 0.106660D+01 0.028002 0.064476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128313D+06 5.108270 11.762227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242181 0.000133542 0.000107280 2 6 0.000164460 -0.000010590 -0.000045098 3 6 -0.000015608 -0.000126627 0.000009406 4 6 -0.000017016 -0.000182953 0.000147177 5 6 0.000138405 0.000050617 -0.000159523 6 6 -0.000048478 0.000239934 -0.000044466 7 1 0.000058129 -0.000003654 0.000011867 8 1 -0.000016903 -0.000020950 0.000010684 9 1 -0.000009615 -0.000021888 0.000009021 10 1 0.000001597 -0.000009924 -0.000015153 11 1 0.000026181 -0.000041093 0.000008885 12 1 -0.000006133 -0.000035180 -0.000012302 13 1 -0.000004535 0.000026290 -0.000015031 14 1 -0.000013349 -0.000000380 0.000014698 15 1 0.000000824 -0.000014138 0.000004267 16 1 -0.000015777 0.000016994 -0.000031710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242181 RMS 0.000080411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175155 RMS 0.000051031 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.27712 0.00751 0.00888 0.01580 0.01604 Eigenvalues --- 0.01702 0.02539 0.02691 0.02835 0.02949 Eigenvalues --- 0.03103 0.03642 0.03928 0.04884 0.05160 Eigenvalues --- 0.05726 0.07220 0.07925 0.08183 0.08288 Eigenvalues --- 0.08510 0.08841 0.09571 0.14241 0.14941 Eigenvalues --- 0.15543 0.16604 0.29207 0.38966 0.39052 Eigenvalues --- 0.39059 0.39124 0.39259 0.39440 0.39647 Eigenvalues --- 0.39761 0.39762 0.39919 0.46486 0.47676 Eigenvalues --- 0.53270 0.598101000.000001000.000001000.00000 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: A28 A25 A7 A13 R4 1 0.25451 -0.25440 0.25430 -0.25424 0.24286 R9 R12 R1 A8 A23 1 -0.24273 0.24267 -0.24257 -0.15550 -0.15546 Angle between quadratic step and forces= 85.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059636 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00018 0.00000 0.00002 0.00002 2.62534 R2 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R4 2.62570 0.00001 0.00000 -0.00036 -0.00036 2.62534 R5 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R6 5.94553 0.00002 0.00000 0.00080 0.00080 5.94634 R7 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R8 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 R9 2.62526 -0.00015 0.00000 0.00007 0.00007 2.62534 R10 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R11 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R12 2.62553 0.00012 0.00000 -0.00020 -0.00020 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R15 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R16 5.94836 -0.00011 0.00000 -0.00203 -0.00203 5.94634 A1 2.07679 0.00009 0.00000 0.00029 0.00028 2.07708 A2 2.07503 -0.00002 0.00000 -0.00028 -0.00028 2.07474 A3 1.98713 -0.00004 0.00000 -0.00062 -0.00062 1.98651 A4 2.10315 0.00001 0.00000 -0.00001 -0.00001 2.10314 A5 2.06281 0.00002 0.00000 0.00002 0.00002 2.06283 A6 2.06300 -0.00003 0.00000 -0.00018 -0.00018 2.06283 A7 1.00814 0.00012 0.00000 -0.00036 -0.00036 1.00778 A8 2.07718 -0.00008 0.00000 -0.00011 -0.00011 2.07708 A9 2.07432 0.00002 0.00000 0.00043 0.00043 2.07474 A10 2.45478 -0.00003 0.00000 -0.00045 -0.00045 2.45433 A11 1.69408 -0.00001 0.00000 0.00029 0.00029 1.69437 A12 1.98645 0.00002 0.00000 0.00006 0.00006 1.98651 A13 1.00768 -0.00012 0.00000 0.00011 0.00011 1.00778 A14 1.69444 0.00001 0.00000 -0.00007 -0.00007 1.69437 A15 2.45387 0.00005 0.00000 0.00046 0.00046 2.45433 A16 2.07506 -0.00002 0.00000 -0.00032 -0.00032 2.07474 A17 2.07679 0.00008 0.00000 0.00029 0.00029 2.07708 A18 1.98680 -0.00004 0.00000 -0.00029 -0.00029 1.98651 A19 2.10342 0.00001 0.00000 -0.00028 -0.00028 2.10314 A20 2.06253 0.00002 0.00000 0.00029 0.00029 2.06283 A21 2.06267 -0.00003 0.00000 0.00016 0.00016 2.06283 A22 2.07473 0.00002 0.00000 0.00001 0.00001 2.07474 A23 2.07729 -0.00010 0.00000 -0.00021 -0.00021 2.07708 A24 1.98627 0.00004 0.00000 0.00025 0.00025 1.98651 A25 1.00718 -0.00011 0.00000 0.00060 0.00060 1.00778 A26 2.45329 0.00006 0.00000 0.00104 0.00104 2.45433 A27 1.69477 -0.00001 0.00000 -0.00039 -0.00039 1.69437 A28 1.00798 0.00013 0.00000 -0.00020 -0.00020 1.00778 A29 1.69450 -0.00001 0.00000 -0.00013 -0.00013 1.69437 A30 2.45424 -0.00004 0.00000 0.00009 0.00009 2.45433 D1 3.10155 -0.00002 0.00000 0.00113 0.00113 3.10268 D2 0.31386 -0.00001 0.00000 0.00171 0.00171 0.31556 D3 -0.62484 0.00002 0.00000 -0.00019 -0.00019 -0.62503 D4 2.87065 0.00003 0.00000 0.00038 0.00038 2.87103 D5 -0.76360 -0.00004 0.00000 0.00044 0.00044 -0.76316 D6 -3.10367 -0.00004 0.00000 0.00099 0.00099 -3.10268 D7 0.62475 0.00002 0.00000 0.00028 0.00028 0.62503 D8 2.02406 -0.00004 0.00000 -0.00010 -0.00010 2.02396 D9 -0.31602 -0.00005 0.00000 0.00046 0.00046 -0.31556 D10 -2.87078 0.00002 0.00000 -0.00026 -0.00026 -2.87103 D11 -3.14095 -0.00002 0.00000 -0.00064 -0.00064 3.14159 D12 -1.04964 -0.00002 0.00000 -0.00100 -0.00100 -1.05064 D13 1.43654 0.00000 0.00000 -0.00102 -0.00102 1.43552 D14 -1.43451 0.00000 0.00000 -0.00101 -0.00101 -1.43552 D15 0.65680 0.00001 0.00000 -0.00137 -0.00137 0.65543 D16 -3.14020 0.00003 0.00000 -0.00139 -0.00139 -3.14159 D17 1.05168 -0.00003 0.00000 -0.00104 -0.00104 1.05064 D18 -3.14020 -0.00002 0.00000 -0.00140 -0.00140 3.14159 D19 -0.65402 0.00000 0.00000 -0.00141 -0.00141 -0.65543 D20 0.76309 -0.00005 0.00000 0.00007 0.00007 0.76316 D21 -2.02343 -0.00006 0.00000 -0.00053 -0.00053 -2.02396 D22 -0.62489 0.00001 0.00000 -0.00014 -0.00014 -0.62503 D23 2.87177 0.00000 0.00000 -0.00074 -0.00074 2.87104 D24 3.10214 -0.00003 0.00000 0.00055 0.00055 3.10268 D25 0.31562 -0.00005 0.00000 -0.00006 -0.00006 0.31557 D26 0.62560 0.00000 0.00000 -0.00057 -0.00057 0.62503 D27 -3.10228 -0.00007 0.00000 -0.00041 -0.00041 -3.10268 D28 -2.87109 0.00002 0.00000 0.00005 0.00005 -2.87104 D29 -0.31578 -0.00004 0.00000 0.00022 0.00022 -0.31557 D30 0.76327 -0.00005 0.00000 -0.00011 -0.00011 0.76316 D31 -2.02442 -0.00004 0.00000 0.00047 0.00047 -2.02396 D32 3.14136 0.00000 0.00000 0.00023 0.00023 -3.14159 D33 1.05054 0.00000 0.00000 0.00010 0.00010 1.05064 D34 -1.43514 0.00001 0.00000 -0.00038 -0.00038 -1.43552 D35 1.43595 0.00000 0.00000 -0.00043 -0.00043 1.43552 D36 -0.65486 0.00001 0.00000 -0.00057 -0.00057 -0.65543 D37 -3.14054 0.00001 0.00000 -0.00105 -0.00105 -3.14159 D38 -1.05066 0.00001 0.00000 0.00002 0.00002 -1.05064 D39 -3.14148 0.00001 0.00000 -0.00012 -0.00012 -3.14159 D40 0.65603 0.00002 0.00000 -0.00059 -0.00059 0.65543 D41 -0.76290 -0.00007 0.00000 -0.00026 -0.00026 -0.76316 D42 2.02359 -0.00004 0.00000 0.00037 0.00037 2.02396 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-9.827322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0002 ! ! R2 R(1,7) 1.076 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3895 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R6 R(3,4) 3.1462 -DE/DX = 0.0 ! ! R7 R(3,13) 1.076 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3892 -DE/DX = -0.0002 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.076 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3894 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.076 -DE/DX = 0.0 ! ! R16 R(1,6) 3.1477 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 118.9913 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 118.8902 -DE/DX = 0.0 ! ! A3 A(7,1,12) 113.854 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5018 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.1905 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.2014 -DE/DX = 0.0 ! ! A7 A(2,3,4) 57.7621 -DE/DX = 0.0001 ! ! A8 A(2,3,13) 119.0137 -DE/DX = -0.0001 ! ! A9 A(2,3,14) 118.8497 -DE/DX = 0.0 ! ! A10 A(4,3,13) 140.6484 -DE/DX = 0.0 ! ! A11 A(4,3,14) 97.0635 -DE/DX = 0.0 ! ! A12 A(13,3,14) 113.8154 -DE/DX = 0.0 ! ! A13 A(3,4,5) 57.7355 -DE/DX = -0.0001 ! ! A14 A(3,4,15) 97.0845 -DE/DX = 0.0 ! ! A15 A(3,4,16) 140.5962 -DE/DX = 0.0001 ! ! A16 A(5,4,15) 118.8924 -DE/DX = 0.0 ! ! A17 A(5,4,16) 118.9911 -DE/DX = 0.0001 ! ! A18 A(15,4,16) 113.8354 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.517 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.1745 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.1821 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8735 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.0197 -DE/DX = -0.0001 ! ! A24 A(10,6,11) 113.8047 -DE/DX = 0.0 ! ! A25 A(2,1,6) 57.7071 -DE/DX = -0.0001 ! ! A26 A(6,1,7) 140.5632 -DE/DX = 0.0001 ! ! A27 A(6,1,12) 97.1029 -DE/DX = 0.0 ! ! A28 A(1,6,5) 57.753 -DE/DX = 0.0001 ! ! A29 A(1,6,10) 97.0877 -DE/DX = 0.0 ! ! A30 A(1,6,11) 140.6176 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.7058 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.9827 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -35.8006 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 164.4763 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -43.7509 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -177.8275 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 35.7957 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 115.97 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.1066 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -164.4834 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0366 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -60.14 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 82.3075 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -82.1913 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 37.6321 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -179.9204 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 60.2566 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 180.08 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -37.4725 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 43.7217 -DE/DX = -0.0001 ! ! D21 D(3,4,5,9) -115.934 -DE/DX = -0.0001 ! ! D22 D(15,4,5,6) -35.8037 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 164.5406 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 177.7395 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 18.0837 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 35.8444 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -177.7473 -DE/DX = -0.0001 ! ! D28 D(9,5,6,10) -164.5013 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -18.0931 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 43.7321 -DE/DX = -0.0001 ! ! D31 D(6,1,2,8) -115.991 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -180.0134 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 60.1917 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -82.2274 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 82.2741 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -37.5208 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -179.94 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -60.1984 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -179.9933 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 37.5876 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -43.7111 -DE/DX = -0.0001 ! ! D42 D(9,5,6,1) 115.9432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-10|Freq|RHF|3-21G|C6H10|CSY07|16-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,1.0850039391,0.7343560923,-1.0682811109|C,-0.0444059389 ,1.2342502243,-0.4322179246|C,-0.2089473517,1.078202854,0.9386111732|C ,0.8014173032,-1.2605908284,-0.907476163|C,0.6359979882,-1.4162202836, 0.4630615881|C,-0.493257664,-0.9152341812,1.0987894385|H,1.1700837803, 0.8359185961,-2.1360814382|H,-0.916301517,1.4363806118,-1.0291840625|H ,1.5078281247,-1.6180035452,1.0602785945|H,-1.4350483683,-0.9448465745 ,0.5828805525|H,-0.5795568416,-1.0170215375,2.1664606541|H,2.026924019 4,0.7640113857,-0.5526532836|H,-1.1091593265,1.4435191775,1.4011090266 |H,0.6561287089,1.1284445525,1.5735549709|H,-0.06284288,-1.3101303401, 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Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 12:34:09 2010.