Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/Gau-7409.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 7433. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=chair_optfreq_qst2_part_e_angle_change.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95269 -0.35088 0.2061 C 1.81706 -0.54279 -0.43075 C 0.61791 0.3691 -0.34671 C -0.39554 -0.58135 0.34673 C 0.46162 -1.81397 0.49669 C 0.8477 -2.32501 1.6464 H 3.77224 -1.039 0.12268 H 1.69538 -1.41328 -1.05312 H 0.77628 -2.27524 -0.42424 H 0.55405 -1.89314 2.58566 H 1.47022 -3.19791 1.6978 H 3.11165 0.50547 0.83566 H 0.2583 0.68056 -1.32247 H 0.80846 1.2642 0.23588 H -0.74286 -0.19067 1.29734 H -1.2664 -0.74936 -0.27921 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.10665 0.9338 0.36685 C 0.9075 1.84569 0.45089 C -0.22812 1.65378 -0.18596 C 1.87687 3.62791 -1.62627 C 2.26295 3.11687 -0.47655 C 3.12011 1.88425 -0.32659 H 2.46626 0.62234 1.34261 H 1.02919 2.71618 1.07326 H 1.94828 3.57814 0.44438 H 3.46743 1.49357 -1.2772 H 3.99096 2.05226 0.29935 H 1.91611 0.0387 -0.21574 H -1.04768 2.3419 -0.10254 H -0.38708 0.79743 -0.81552 H 2.17052 3.19604 -2.56552 H 1.25434 4.50081 -1.67766 Iteration 1 RMS(Cart)= 0.07182929 RMS(Int)= 0.62645696 Iteration 2 RMS(Cart)= 0.04811923 RMS(Int)= 0.62390263 Iteration 3 RMS(Cart)= 0.04614840 RMS(Int)= 0.62426194 Iteration 4 RMS(Cart)= 0.04104530 RMS(Int)= 0.62748620 Iteration 5 RMS(Cart)= 0.03685864 RMS(Int)= 0.63280497 Iteration 6 RMS(Cart)= 0.03351689 RMS(Int)= 0.63904534 Iteration 7 RMS(Cart)= 0.03184997 RMS(Int)= 0.64371613 Iteration 8 RMS(Cart)= 0.00315282 RMS(Int)= 0.64572443 Iteration 9 RMS(Cart)= 0.00123642 RMS(Int)= 0.64647425 Iteration 10 RMS(Cart)= 0.00046722 RMS(Int)= 0.64675213 Iteration 11 RMS(Cart)= 0.00017945 RMS(Int)= 0.64685521 Iteration 12 RMS(Cart)= 0.00007073 RMS(Int)= 0.64689356 Iteration 13 RMS(Cart)= 0.00002888 RMS(Int)= 0.64690789 Iteration 14 RMS(Cart)= 0.00001228 RMS(Int)= 0.64691327 Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.64691531 Iteration 16 RMS(Cart)= 0.00000250 RMS(Int)= 0.64691609 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691639 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691651 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.64691656 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691658 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691658 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691659 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691659 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691659 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691659 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691659 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691659 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4870 2.6644 0.1821 0.1774 0.9739 2 6.0950 4.5478 -1.5803 -1.5472 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0309 2.0405 0.0096 0.0096 5 2.8513 2.6735 -0.1821 -0.1778 0.9762 6 2.0352 2.0352 0.0000 0.0000 7 2.9344 4.4816 1.5803 1.5472 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0501 2.0405 -0.0096 -0.0096 10 2.8513 2.6735 -0.1821 -0.1778 0.9762 11 2.0501 2.0405 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4870 2.6644 0.1821 0.1774 0.9739 14 2.0352 2.0352 0.0000 0.0000 15 2.0309 2.0405 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1193 1.4263 0.3130 0.3070 0.9808 18 2.1267 2.1094 -0.0795 -0.0174 0.2184 19 2.1262 2.0912 -0.0780 -0.0350 0.4496 20 1.7119 1.7269 0.1140 0.0150 0.1319 21 1.8993 1.9247 0.0305 0.0253 0.8299 22 2.0302 2.0091 -0.0752 -0.0212 0.2815 23 2.1782 2.1783 0.0000 0.0002 24 2.0886 2.0531 -0.0362 -0.0355 0.9809 25 2.0163 2.0517 0.0362 0.0354 0.9781 26 1.7453 1.4393 -0.3130 -0.3060 0.9777 27 1.9678 2.0945 0.0795 0.1267 1.5940 28 1.9703 2.0760 0.0780 0.1056 1.3551 29 1.9399 1.9077 -0.1140 -0.0322 0.2825 30 1.9604 1.9181 -0.0305 -0.0423 1.3859 31 1.8799 1.9460 0.0752 0.0661 0.8798 32 1.7453 1.4393 -0.3130 -0.3060 0.9777 33 1.9604 1.9181 -0.0305 -0.0423 1.3859 34 1.9399 1.9077 -0.1140 -0.0322 0.2825 35 1.9703 2.0760 0.0780 0.1056 1.3551 36 1.9678 2.0945 0.0795 0.1267 1.5940 37 1.8799 1.9460 0.0752 0.0661 0.8798 38 2.1782 2.1783 0.0000 0.0002 39 2.0163 2.0517 0.0362 0.0354 0.9781 40 2.0886 2.0531 -0.0362 -0.0355 0.9809 41 1.1193 1.4263 0.3130 0.3070 0.9808 42 1.8993 1.9247 0.0305 0.0253 0.8299 43 1.7119 1.7269 0.1140 0.0150 0.1319 44 2.1262 2.0912 -0.0780 -0.0350 0.4496 45 2.1267 2.1094 -0.0795 -0.0174 0.2184 46 2.0302 2.0091 -0.0752 -0.0212 0.2815 47 1.6730 1.8365 0.1640 0.1635 0.9970 48 -1.4497 -1.2932 0.1636 0.1565 0.9565 49 3.1262 -2.7797 -2.6735 -5.9059 2.2090 50 0.0035 0.3738 0.4677 0.3703 0.7918 51 -0.0192 -0.0603 -0.0332 -0.0411 1.2395 52 3.1413 3.0932 -0.0335 -0.0481 1.4349 53 0.0000 0.0000 0.0000 0.0000 54 -2.0419 -2.0736 -0.0259 -0.0317 1.2248 55 2.1218 2.0965 -0.0199 -0.0253 1.2692 56 -2.1218 -2.0965 0.0199 0.0253 1.2692 57 2.1195 2.1131 -0.0060 -0.0064 58 0.0000 0.0000 0.0000 0.0000 59 2.0419 2.0736 0.0259 0.0317 1.2248 60 0.0000 0.0000 0.0000 0.0000 61 -2.1195 -2.1131 0.0060 0.0064 62 -2.0009 -1.8430 0.1640 0.1579 0.9631 63 2.2208 2.5556 -2.6735 0.3348 -0.1252 64 0.0855 0.0526 -0.0332 -0.0329 0.9917 65 1.1225 1.2867 0.1636 0.1642 1.0036 66 -0.9390 -0.5979 0.4677 0.3410 0.7291 67 -3.0743 -3.1009 -0.0335 -0.0266 0.7936 68 0.0000 0.0000 0.0000 0.0000 69 2.0937 2.0615 -0.0259 -0.0321 1.2409 70 -2.0819 -2.0807 -0.0199 0.0012 -0.0581 71 2.0819 2.0807 0.0199 -0.0012 -0.0581 72 -2.1076 -2.1409 -0.0060 -0.0333 73 0.0000 0.0000 0.0000 0.0000 74 -2.0937 -2.0615 0.0259 0.0321 1.2409 75 0.0000 0.0000 0.0000 0.0000 76 2.1076 2.1409 0.0060 0.0333 77 2.0009 1.8430 -0.1640 -0.1579 0.9631 78 -1.1225 -1.2867 -0.1636 -0.1642 1.0036 79 -0.0855 -0.0526 0.0332 0.0329 0.9917 80 3.0743 3.1009 0.0335 0.0266 0.7936 81 -2.2208 -2.5556 2.6735 -0.3348 -0.1252 82 0.9390 0.5979 -0.4677 -0.3410 0.7291 83 -1.6730 -1.8365 -0.1640 -0.1635 0.9970 84 0.0192 0.0603 0.0332 0.0411 1.2395 85 -3.1262 2.7797 2.6735 5.9059 2.2090 86 1.4497 1.2932 -0.1636 -0.1565 0.9565 87 -3.1413 -3.0932 0.0335 0.0481 1.4349 88 -0.0035 -0.3738 -0.4677 -0.3703 0.7918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4099 1.3161 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 2.4066 3.2253 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0798 1.0747 1.0849 estimate D2E/DX2 ! ! R5 R(2,3) 1.4147 1.5088 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.077 1.077 1.077 estimate D2E/DX2 ! ! R7 R(3,4) 2.3716 1.5528 3.2253 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0798 1.0849 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4147 1.5088 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0798 1.0849 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4099 1.3161 1.5088 estimate D2E/DX2 ! ! R14 R(5,9) 1.077 1.077 1.077 estimate D2E/DX2 ! ! R15 R(6,10) 1.0798 1.0747 1.0849 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7215 64.1304 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8587 121.8533 112.7438 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.8154 121.8235 112.8907 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.946 98.0841 111.1498 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2757 108.8235 112.3233 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1103 116.3228 107.7076 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8095 124.7991 124.7991 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.636 119.6694 115.5234 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5511 115.5234 119.6694 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4652 100.0 64.1304 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0039 112.7438 121.8533 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9432 112.8907 121.8235 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3043 111.1498 98.0841 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.8981 112.3233 108.8235 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4972 107.7076 116.3228 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4652 100.0 64.1304 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.8981 112.3233 108.8235 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3043 111.1498 98.0841 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9432 112.8907 121.8235 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0039 112.7438 121.8533 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4972 107.7076 116.3228 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8095 124.7991 124.7991 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5511 115.5234 119.6694 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.636 119.6694 115.5234 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7215 64.1304 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2757 108.8235 112.3233 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.946 98.0841 111.1498 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.8154 121.8235 112.8907 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8587 121.8533 112.7438 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1103 116.3228 107.7076 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2215 95.8542 114.6455 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.096 -83.0634 -64.3123 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2629 179.1186 -127.2435 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4196 0.2009 53.7987 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4554 -1.1009 -4.8998 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2271 179.9815 176.1423 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.8083 -116.9905 -119.9587 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1193 121.5695 119.2843 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1193 -121.5695 -119.2843 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.0724 121.44 120.757 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.8083 116.9905 119.9587 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.0724 -121.44 -120.757 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.5963 -114.6455 -95.8542 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.4235 127.2435 -179.1186 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.0162 4.8998 1.1009 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7218 64.3123 83.0634 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2584 -53.7987 -0.2009 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6657 -176.1423 -179.9815 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.1171 119.9587 116.9905 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2179 -119.2843 -121.5695 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2179 119.2843 121.5695 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.665 -120.757 -121.44 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.1171 -119.9587 -116.9905 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.665 120.757 121.44 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.5963 114.6455 95.8542 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7218 -64.3123 -83.0634 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -3.0162 -4.8998 -1.1009 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6657 176.1423 179.9815 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.4235 -127.2435 179.1186 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2584 53.7987 0.2009 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2215 -95.8542 -114.6455 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4554 1.1009 4.8998 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2629 -179.1186 127.2435 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.096 83.0634 64.3123 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2271 -179.9815 -176.1423 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4196 -0.2009 -53.7987 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763487 -0.611761 0.488724 2 6 0 1.715808 -0.510758 -0.449403 3 6 0 0.858825 0.606597 -0.585819 4 6 0 -0.688979 -0.844983 0.473240 5 6 0 0.410155 -1.735241 0.443969 6 6 0 1.192846 -2.084759 1.563410 7 1 0 3.573797 -1.309448 0.340816 8 1 0 1.548398 -1.349761 -1.103582 9 1 0 0.674352 -2.169470 -0.505530 10 1 0 0.932227 -1.705524 2.540225 11 1 0 1.784048 -2.987933 1.565422 12 1 0 2.991286 0.225528 1.131347 13 1 0 0.481539 0.881880 -1.559022 14 1 0 1.030267 1.475183 0.032302 15 1 0 -0.997231 -0.426270 1.419585 16 1 0 -1.532065 -1.006543 -0.181246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409934 0.000000 3 C 2.503353 1.414748 0.000000 4 C 3.460368 2.597301 2.371579 0.000000 5 C 2.608138 2.000550 2.597301 1.414748 0.000000 6 C 2.406571 2.608138 3.460368 2.503353 1.409934 7 H 1.079466 2.171284 3.449776 4.290049 3.193833 8 H 2.134602 1.076988 2.137973 2.783348 1.959364 9 H 2.789173 1.959364 2.783348 2.137973 1.076988 10 H 2.959474 3.313508 3.888887 2.764284 2.160493 11 H 2.786534 3.193833 4.290049 3.449776 2.171284 12 H 1.079772 2.160493 2.764284 3.888887 3.313508 13 H 3.410500 2.166590 1.079466 2.912431 3.296421 14 H 2.750946 2.155450 1.079772 2.921199 3.295577 15 H 3.878647 3.295577 2.921199 1.079772 2.155450 16 H 4.365373 3.296421 2.912431 1.079466 2.166590 6 7 8 9 10 6 C 0.000000 7 H 2.786534 0.000000 8 H 2.789173 2.488001 0.000000 9 H 2.134602 3.140497 1.339233 0.000000 10 H 1.079772 3.460082 3.712622 3.091661 0.000000 11 H 1.079466 2.742293 3.140497 2.488001 1.822200 12 H 2.959474 1.822200 3.091661 3.712622 3.154936 13 H 4.365373 4.239500 2.515121 3.233845 4.868429 14 H 3.878647 3.784031 3.088527 3.701275 4.051689 15 H 2.750946 4.778916 3.701275 3.088527 2.571990 16 H 3.410500 5.141413 3.233845 2.515121 3.737340 11 12 13 14 15 11 H 0.000000 12 H 3.460082 0.000000 13 H 5.141413 3.737340 0.000000 14 H 4.778916 2.571990 1.784775 0.000000 15 H 3.784031 4.051689 3.573530 3.106578 0.000000 16 H 4.239500 4.868429 3.085289 3.573530 1.784775 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732115 1.029358 1.203286 2 6 0 -0.382893 0.190634 1.000275 3 6 0 -0.382893 -1.211898 1.185790 4 6 0 -0.382893 -1.211898 -1.185790 5 6 0 -0.382893 0.190634 -1.000275 6 6 0 0.732115 1.029358 -1.203286 7 1 0 0.605272 2.088122 1.371147 8 1 0 -1.299471 0.649386 0.669617 9 1 0 -1.299471 0.649386 -0.669617 10 1 0 1.655675 0.613505 -1.577468 11 1 0 0.605272 2.088122 -1.371147 12 1 0 1.655675 0.613505 1.577468 13 1 0 -1.272048 -1.709195 1.542645 14 1 0 0.512596 -1.690387 1.553289 15 1 0 0.512596 -1.690387 -1.553289 16 1 0 -1.272048 -1.709195 -1.542645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3211879 3.9212872 2.3857892 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6619268914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.440145473 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.17381 -11.17356 -11.17309 -11.17241 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11057 -1.01777 -0.92898 -0.88006 Alpha occ. eigenvalues -- -0.81990 -0.71529 -0.66652 -0.61306 -0.60523 Alpha occ. eigenvalues -- -0.56928 -0.54024 -0.53875 -0.51147 -0.49118 Alpha occ. eigenvalues -- -0.45372 -0.27210 -0.24856 Alpha virt. eigenvalues -- 0.10734 0.11269 0.24312 0.29486 0.31178 Alpha virt. eigenvalues -- 0.31973 0.34905 0.35040 0.36257 0.36609 Alpha virt. eigenvalues -- 0.37160 0.39929 0.48482 0.50200 0.54437 Alpha virt. eigenvalues -- 0.58009 0.62543 0.82514 0.85925 0.95220 Alpha virt. eigenvalues -- 0.96849 0.98173 1.02390 1.03008 1.04024 Alpha virt. eigenvalues -- 1.04678 1.07239 1.11019 1.16497 1.23115 Alpha virt. eigenvalues -- 1.23358 1.26082 1.26848 1.31678 1.32258 Alpha virt. eigenvalues -- 1.35993 1.36213 1.36974 1.37546 1.38238 Alpha virt. eigenvalues -- 1.45046 1.45665 1.60623 1.62663 1.73094 Alpha virt. eigenvalues -- 1.77816 1.83162 2.06959 2.13529 2.38696 Alpha virt. eigenvalues -- 3.02370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280862 0.497653 -0.074959 -0.004461 -0.064114 -0.008903 2 C 0.497653 5.854850 0.439585 -0.060074 -0.503393 -0.064114 3 C -0.074959 0.439585 5.259183 0.071802 -0.060074 -0.004461 4 C -0.004461 -0.060074 0.071802 5.259183 0.439585 -0.074959 5 C -0.064114 -0.503393 -0.060074 0.439585 5.854850 0.497653 6 C -0.008903 -0.064114 -0.004461 -0.074959 0.497653 5.280862 7 H 0.391561 -0.049214 0.002068 -0.000028 0.000879 -0.001288 8 H -0.044329 0.420266 -0.044137 0.001356 -0.039490 0.001743 9 H 0.001743 -0.039490 0.001356 -0.044137 0.420266 -0.044329 10 H -0.000457 0.001138 0.000110 0.000304 -0.051906 0.396122 11 H -0.001288 0.000879 -0.000028 0.002068 -0.049214 0.391561 12 H 0.396122 -0.051906 0.000304 0.000110 0.001138 -0.000457 13 H 0.002042 -0.048471 0.390938 -0.002177 0.000394 -0.000015 14 H 0.000060 -0.053741 0.394338 -0.001668 0.001309 0.000178 15 H 0.000178 0.001309 -0.001668 0.394338 -0.053741 0.000060 16 H -0.000015 0.000394 -0.002177 0.390938 -0.048471 0.002042 7 8 9 10 11 12 1 C 0.391561 -0.044329 0.001743 -0.000457 -0.001288 0.396122 2 C -0.049214 0.420266 -0.039490 0.001138 0.000879 -0.051906 3 C 0.002068 -0.044137 0.001356 0.000110 -0.000028 0.000304 4 C -0.000028 0.001356 -0.044137 0.000304 0.002068 0.000110 5 C 0.000879 -0.039490 0.420266 -0.051906 -0.049214 0.001138 6 C -0.001288 0.001743 -0.044329 0.396122 0.391561 -0.000457 7 H 0.464688 -0.000882 0.000127 0.000004 -0.000126 -0.023696 8 H -0.000882 0.481770 -0.020604 -0.000069 0.000127 0.001968 9 H 0.000127 -0.020604 0.481770 0.001968 -0.000882 -0.000069 10 H 0.000004 -0.000069 0.001968 0.465528 -0.023696 -0.000148 11 H -0.000126 0.000127 -0.000882 -0.023696 0.464688 0.000004 12 H -0.023696 0.001968 -0.000069 -0.000148 0.000004 0.465528 13 H -0.000052 -0.001777 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002174 -0.000072 -0.000016 0.000001 0.001576 15 H 0.000001 -0.000072 0.002174 0.001576 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001777 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002042 0.000060 0.000178 -0.000015 2 C -0.048471 -0.053741 0.001309 0.000394 3 C 0.390938 0.394338 -0.001668 -0.002177 4 C -0.002177 -0.001668 0.394338 0.390938 5 C 0.000394 0.001309 -0.053741 -0.048471 6 C -0.000015 0.000178 0.000060 0.002042 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001777 0.002174 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002174 -0.001777 10 H 0.000001 -0.000016 0.001576 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001576 -0.000016 0.000001 13 H 0.473336 -0.028538 0.000009 -0.000111 14 H -0.028538 0.476629 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476629 -0.028538 16 H -0.000111 0.000009 -0.028538 0.473336 Mulliken charges: 1 1 C -0.371695 2 C -0.345671 3 C -0.372178 4 C -0.372178 5 C -0.345671 6 C -0.371695 7 H 0.215933 8 H 0.241853 9 H 0.241853 10 H 0.209542 11 H 0.215933 12 H 0.209542 13 H 0.214322 14 H 0.207894 15 H 0.207894 16 H 0.214322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053779 2 C -0.103818 3 C 0.050039 4 C 0.050039 5 C -0.103818 6 C 0.053779 Electronic spatial extent (au): = 591.8021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2049 Y= 0.2847 Z= 0.0000 Tot= 0.3508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6263 YY= -36.9702 ZZ= -43.0929 XY= -0.0638 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2702 YY= 1.9263 ZZ= -4.1965 XY= -0.0638 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9225 YYY= 4.8817 ZZZ= 0.0000 XYY= -0.2751 XXY= -1.3187 XXZ= 0.0000 XZZ= 4.3717 YZZ= -4.6359 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2768 YYYY= -283.8939 ZZZZ= -412.4161 XXXY= -48.7970 XXXZ= 0.0000 YYYX= -46.5131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6835 XXZZ= -79.6033 YYZZ= -99.6409 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0052 N-N= 2.286619268914D+02 E-N=-9.952729943225D+02 KE= 2.310944052847D+02 Symmetry A' KE= 1.150306523266D+02 Symmetry A" KE= 1.160637529581D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027819373 0.021928709 -0.047558336 2 6 0.123475422 0.106056202 -0.040283337 3 6 0.022856764 -0.019280005 0.007029627 4 6 0.022886200 -0.019252399 0.007009486 5 6 -0.089925803 -0.094078347 0.105732964 6 6 -0.049361339 0.001725958 -0.032818597 7 1 -0.011456717 -0.006145399 0.004730692 8 1 0.034426083 0.037656313 -0.017625844 9 1 -0.035260341 -0.027697862 0.030055953 10 1 0.002976066 0.004067477 -0.005899503 11 1 0.005970488 0.010198396 -0.007193589 12 1 -0.006247678 -0.004582848 0.000411693 13 1 -0.011657251 -0.014150057 0.004723029 14 1 -0.001870286 -0.007342201 0.005296474 15 1 0.008676239 0.002548670 -0.001919813 16 1 0.012331525 0.008347391 -0.011690900 ------------------------------------------------------------------- Cartesian Forces: Max 0.123475422 RMS 0.038829920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105057018 RMS 0.031788916 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00754 0.01811 0.01926 0.01926 0.03305 Eigenvalues --- 0.03359 0.03874 0.04299 0.05173 0.05191 Eigenvalues --- 0.05216 0.05319 0.05659 0.06085 0.07336 Eigenvalues --- 0.07618 0.07683 0.08000 0.08242 0.08803 Eigenvalues --- 0.08816 0.10244 0.10368 0.12374 0.15991 Eigenvalues --- 0.15999 0.17495 0.21965 0.36020 0.36022 Eigenvalues --- 0.36022 0.36022 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36361 0.36361 0.38799 0.41470 Eigenvalues --- 0.42622 0.437671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D11 D15 D12 1 0.22668 0.22560 0.22334 0.22334 0.22108 D30 D26 D27 D28 D23 1 0.22002 0.22002 0.21335 0.19995 0.19995 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06668 -0.06668 0.01840 0.05659 2 R2 -0.57857 0.57857 0.00000 0.01811 3 R3 0.00421 -0.00421 0.02519 0.01926 4 R4 0.00352 -0.00352 0.00000 0.01926 5 R5 -0.06668 0.06668 0.00000 0.03305 6 R6 0.00000 0.00000 -0.06475 0.03359 7 R7 0.57857 -0.57857 0.00000 0.03874 8 R8 -0.00421 0.00421 0.06592 0.04299 9 R9 -0.00352 0.00352 0.00975 0.05173 10 R10 -0.06668 0.06668 0.00000 0.05191 11 R11 -0.00352 0.00352 0.00000 0.05216 12 R12 -0.00421 0.00421 -0.00339 0.05319 13 R13 0.06668 -0.06668 0.00000 0.00754 14 R14 0.00000 0.00000 0.00403 0.06085 15 R15 0.00352 -0.00352 0.00000 0.07336 16 R16 0.00421 -0.00421 -0.00810 0.07618 17 A1 0.11300 -0.11300 0.00345 0.07683 18 A2 -0.01865 0.01865 0.00000 0.08000 19 A3 -0.02496 0.02496 -0.00121 0.08242 20 A4 0.03619 -0.03619 0.00313 0.08803 21 A5 0.00812 -0.00812 0.00000 0.08816 22 A6 -0.02098 0.02098 0.00000 0.10244 23 A7 0.00007 -0.00007 -0.07508 0.10368 24 A8 -0.01322 0.01322 0.00000 0.12374 25 A9 0.01315 -0.01315 0.00048 0.15991 26 A10 -0.11281 0.11281 0.00000 0.15999 27 A11 0.03849 -0.03849 0.00000 0.17495 28 A12 0.02981 -0.02981 0.05029 0.21965 29 A13 -0.03834 0.03834 0.00076 0.36020 30 A14 -0.00919 0.00919 0.00000 0.36022 31 A15 0.02879 -0.02879 -0.00390 0.36022 32 A16 -0.11281 0.11281 0.00000 0.36022 33 A17 -0.00919 0.00919 -0.00069 0.36057 34 A18 -0.03834 0.03834 -0.00246 0.36059 35 A19 0.02981 -0.02981 -0.00338 0.36059 36 A20 0.03849 -0.03849 -0.00175 0.36059 37 A21 0.02879 -0.02879 -0.01199 0.36361 38 A22 0.00007 -0.00007 -0.01199 0.36361 39 A23 0.01315 -0.01315 0.00000 0.38799 40 A24 -0.01322 0.01322 0.00000 0.41470 41 A25 0.11300 -0.11300 -0.00944 0.42622 42 A26 0.00812 -0.00812 -0.06468 0.43767 43 A27 0.03619 -0.03619 0.000001000.00000 44 A28 -0.02496 0.02496 0.000001000.00000 45 A29 -0.01865 0.01865 0.000001000.00000 46 A30 -0.02098 0.02098 0.000001000.00000 47 D1 0.05678 -0.05678 0.000001000.00000 48 D2 0.05634 -0.05634 0.000001000.00000 49 D3 0.16695 -0.16695 0.000001000.00000 50 D4 0.16652 -0.16652 0.000001000.00000 51 D5 -0.01438 0.01438 0.000001000.00000 52 D6 -0.01482 0.01482 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01228 0.01228 0.000001000.00000 55 D9 -0.01069 0.01069 0.000001000.00000 56 D10 0.01069 -0.01069 0.000001000.00000 57 D11 -0.00159 0.00159 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01228 -0.01228 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00159 -0.00159 0.000001000.00000 62 D16 0.05701 -0.05701 0.000001000.00000 63 D17 0.16310 -0.16310 0.000001000.00000 64 D18 -0.01291 0.01291 0.000001000.00000 65 D19 0.05728 -0.05728 0.000001000.00000 66 D20 0.16337 -0.16337 0.000001000.00000 67 D21 -0.01264 0.01264 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00699 0.00699 0.000001000.00000 70 D24 -0.00219 0.00219 0.000001000.00000 71 D25 0.00219 -0.00219 0.000001000.00000 72 D26 -0.00481 0.00481 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00699 -0.00699 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00481 -0.00481 0.000001000.00000 77 D31 -0.05701 0.05701 0.000001000.00000 78 D32 -0.05728 0.05728 0.000001000.00000 79 D33 0.01291 -0.01291 0.000001000.00000 80 D34 0.01264 -0.01264 0.000001000.00000 81 D35 -0.16310 0.16310 0.000001000.00000 82 D36 -0.16337 0.16337 0.000001000.00000 83 D37 -0.05678 0.05678 0.000001000.00000 84 D38 0.01438 -0.01438 0.000001000.00000 85 D39 -0.16695 0.16695 0.000001000.00000 86 D40 -0.05634 0.05634 0.000001000.00000 87 D41 0.01482 -0.01482 0.000001000.00000 88 D42 -0.16652 0.16652 0.000001000.00000 RFO step: Lambda0=6.204585688D-02 Lambda=-1.07680717D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03354182 RMS(Int)= 0.00288544 Iteration 2 RMS(Cart)= 0.00407486 RMS(Int)= 0.00026879 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026878 ClnCor: largest displacement from symmetrization is 5.42D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66439 -0.07798 0.00000 0.01562 0.01563 2.68002 R2 4.54776 0.10506 0.00000 -0.16483 -0.16490 4.38287 R3 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 R4 2.04047 -0.00463 0.00000 0.00071 0.00071 2.04118 R5 2.67349 -0.05017 0.00000 -0.02750 -0.02751 2.64598 R6 2.03521 -0.02398 0.00000 -0.00257 -0.00257 2.03264 R7 4.48163 0.08143 0.00000 0.22732 0.22738 4.70902 R8 2.03990 -0.00379 0.00000 -0.00185 -0.00185 2.03805 R9 2.04047 -0.00317 0.00000 -0.00155 -0.00155 2.03893 R10 2.67349 -0.05017 0.00000 -0.02750 -0.02751 2.64598 R11 2.04047 -0.00317 0.00000 -0.00155 -0.00155 2.03893 R12 2.03990 -0.00379 0.00000 -0.00185 -0.00185 2.03805 R13 2.66439 -0.07798 0.00000 0.01562 0.01563 2.68002 R14 2.03521 -0.02398 0.00000 -0.00257 -0.00257 2.03264 R15 2.04047 -0.00463 0.00000 0.00071 0.00071 2.04118 R16 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 A1 1.42631 0.03637 0.00000 0.04860 0.04851 1.47482 A2 2.10938 -0.00262 0.00000 -0.00715 -0.00827 2.10111 A3 2.09117 -0.00645 0.00000 -0.00991 -0.01030 2.08088 A4 1.72693 0.01322 0.00000 0.01535 0.01568 1.74262 A5 1.92467 -0.04799 0.00000 -0.00796 -0.00787 1.91680 A6 2.00905 0.00781 0.00000 -0.00602 -0.00639 2.00266 A7 2.17834 0.04633 0.00000 0.00588 0.00589 2.18422 A8 2.05314 -0.02360 0.00000 -0.00756 -0.00758 2.04556 A9 2.05165 -0.02299 0.00000 0.00161 0.00159 2.05324 A10 1.43929 0.04239 0.00000 -0.02784 -0.02786 1.41143 A11 2.09446 -0.00825 0.00000 0.01173 0.01118 2.10565 A12 2.07595 -0.00939 0.00000 0.00824 0.00765 2.08360 A13 1.90772 0.00815 0.00000 -0.01188 -0.01175 1.89597 A14 1.91808 -0.04767 0.00000 -0.01382 -0.01368 1.90441 A15 1.94599 0.01424 0.00000 0.01221 0.01178 1.95777 A16 1.43929 0.04239 0.00000 -0.02784 -0.02786 1.41143 A17 1.91808 -0.04767 0.00000 -0.01382 -0.01368 1.90441 A18 1.90772 0.00815 0.00000 -0.01188 -0.01175 1.89597 A19 2.07595 -0.00939 0.00000 0.00824 0.00765 2.08360 A20 2.09446 -0.00825 0.00000 0.01173 0.01118 2.10565 A21 1.94599 0.01424 0.00000 0.01221 0.01178 1.95777 A22 2.17834 0.04633 0.00000 0.00588 0.00589 2.18422 A23 2.05165 -0.02299 0.00000 0.00161 0.00159 2.05324 A24 2.05314 -0.02360 0.00000 -0.00756 -0.00758 2.04556 A25 1.42631 0.03637 0.00000 0.04860 0.04851 1.47482 A26 1.92467 -0.04799 0.00000 -0.00796 -0.00787 1.91680 A27 1.72693 0.01322 0.00000 0.01535 0.01568 1.74262 A28 2.09117 -0.00645 0.00000 -0.00991 -0.01030 2.08088 A29 2.10938 -0.00262 0.00000 -0.00715 -0.00827 2.10111 A30 2.00905 0.00781 0.00000 -0.00602 -0.00639 2.00266 D1 1.83646 -0.06550 0.00000 0.00025 0.00021 1.83667 D2 -1.29322 -0.03886 0.00000 0.00825 0.00821 -1.28501 D3 -2.77966 -0.02851 0.00000 0.04731 0.04710 -2.73256 D4 0.37384 -0.00187 0.00000 0.05531 0.05510 0.42894 D5 -0.06031 -0.03010 0.00000 -0.01718 -0.01706 -0.07737 D6 3.09320 -0.00347 0.00000 -0.00918 -0.00907 3.08413 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07360 -0.00377 0.00000 -0.00573 -0.00551 -2.07911 D9 2.09648 -0.00013 0.00000 -0.00370 -0.00320 2.09328 D10 -2.09648 0.00013 0.00000 0.00370 0.00320 -2.09328 D11 2.11311 -0.00364 0.00000 -0.00203 -0.00231 2.11080 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07360 0.00377 0.00000 0.00573 0.00551 2.07911 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11311 0.00364 0.00000 0.00203 0.00231 -2.11080 D16 -1.84300 0.06272 0.00000 0.03828 0.03821 -1.80479 D17 2.55557 0.02979 0.00000 0.06715 0.06732 2.62290 D18 0.05264 0.03061 0.00000 0.00786 0.00772 0.06036 D19 1.28669 0.03610 0.00000 0.03023 0.03013 1.31682 D20 -0.59792 0.00317 0.00000 0.05910 0.05924 -0.53868 D21 -3.10085 0.00399 0.00000 -0.00019 -0.00037 -3.10122 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06153 0.00234 0.00000 -0.00128 -0.00120 2.06033 D24 -2.08075 -0.00549 0.00000 -0.00280 -0.00285 -2.08359 D25 2.08075 0.00549 0.00000 0.00280 0.00285 2.08359 D26 -2.14091 0.00783 0.00000 0.00152 0.00165 -2.13926 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06153 -0.00234 0.00000 0.00128 0.00120 -2.06033 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14091 -0.00783 0.00000 -0.00152 -0.00165 2.13926 D31 1.84300 -0.06272 0.00000 -0.03828 -0.03821 1.80479 D32 -1.28669 -0.03610 0.00000 -0.03023 -0.03013 -1.31682 D33 -0.05264 -0.03061 0.00000 -0.00786 -0.00772 -0.06036 D34 3.10085 -0.00399 0.00000 0.00019 0.00037 3.10122 D35 -2.55557 -0.02979 0.00000 -0.06715 -0.06732 -2.62290 D36 0.59792 -0.00317 0.00000 -0.05910 -0.05924 0.53868 D37 -1.83646 0.06550 0.00000 -0.00025 -0.00021 -1.83667 D38 0.06031 0.03010 0.00000 0.01718 0.01706 0.07737 D39 2.77966 0.02851 0.00000 -0.04731 -0.04710 2.73256 D40 1.29322 0.03886 0.00000 -0.00825 -0.00821 1.28501 D41 -3.09320 0.00347 0.00000 0.00918 0.00907 -3.08413 D42 -0.37384 0.00187 0.00000 -0.05531 -0.05510 -0.42894 Item Value Threshold Converged? Maximum Force 0.105057 0.000450 NO RMS Force 0.031789 0.000300 NO Maximum Displacement 0.084811 0.001800 NO RMS Displacement 0.036411 0.001200 NO Predicted change in Energy=-1.202557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737406 -0.636173 0.514848 2 6 0 1.722250 -0.490440 -0.464705 3 6 0 0.903543 0.635365 -0.615758 4 6 0 -0.722791 -0.889863 0.497034 5 6 0 0.385957 -1.743659 0.449632 6 6 0 1.223714 -2.055762 1.550567 7 1 0 3.555491 -1.322942 0.355694 8 1 0 1.559561 -1.318843 -1.131232 9 1 0 0.635186 -2.185752 -0.498744 10 1 0 0.973118 -1.673131 2.529092 11 1 0 1.800789 -2.968557 1.556319 12 1 0 2.964972 0.194894 1.166198 13 1 0 0.514589 0.906229 -1.584511 14 1 0 1.066982 1.496939 0.012826 15 1 0 -1.020528 -0.460795 1.441171 16 1 0 -1.561481 -1.040777 -0.163994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418204 0.000000 3 C 2.501626 1.400191 0.000000 4 C 3.469530 2.657575 2.491905 0.000000 5 C 2.600018 2.047498 2.657575 1.400191 0.000000 6 C 2.319312 2.600018 3.469530 2.501626 1.418204 7 H 1.079928 2.174140 3.436788 4.302468 3.198714 8 H 2.136103 1.075629 2.124853 2.836266 2.014187 9 H 2.801409 2.014187 2.836266 2.124853 1.075629 10 H 2.871441 3.304962 3.901804 2.760231 2.161917 11 H 2.720649 3.198714 4.302468 3.436788 2.174140 12 H 1.080146 2.161917 2.760231 3.901804 3.304962 13 H 3.424504 2.159420 1.078487 3.014944 3.343081 14 H 2.755451 2.146413 1.078954 3.022345 3.340070 15 H 3.874390 3.340070 3.022345 1.078954 2.146413 16 H 4.370923 3.343081 3.014944 1.078487 2.159420 6 7 8 9 10 6 C 0.000000 7 H 2.720649 0.000000 8 H 2.801409 2.488916 0.000000 9 H 2.136103 3.162702 1.416348 0.000000 10 H 1.080146 3.393368 3.723897 3.089461 0.000000 11 H 1.079928 2.688593 3.162702 2.488916 1.819191 12 H 2.871441 1.819191 3.089461 3.723897 3.051964 13 H 4.370923 4.240363 2.499674 3.279295 4.876995 14 H 3.874390 3.776501 3.078982 3.743042 4.048425 15 H 2.755451 4.781371 3.743042 3.078982 2.574481 16 H 3.424504 5.151029 3.279295 2.499674 3.751903 11 12 13 14 15 11 H 0.000000 12 H 3.393368 0.000000 13 H 5.151029 3.751903 0.000000 14 H 4.781371 2.574481 1.790409 0.000000 15 H 3.776501 4.048425 3.657880 3.198528 0.000000 16 H 4.240363 4.876995 3.181002 3.657880 1.790409 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740644 1.029249 1.159656 2 6 0 -0.387391 0.180504 1.023749 3 6 0 -0.387391 -1.201944 1.245952 4 6 0 -0.387391 -1.201944 -1.245952 5 6 0 -0.387391 0.180504 -1.023749 6 6 0 0.740644 1.029249 -1.159656 7 1 0 0.610560 2.085294 1.344297 8 1 0 -1.309683 0.635221 0.708174 9 1 0 -1.309683 0.635221 -0.708174 10 1 0 1.669517 0.617283 -1.525982 11 1 0 0.610560 2.085294 -1.344297 12 1 0 1.669517 0.617283 1.525982 13 1 0 -1.277910 -1.703339 1.590501 14 1 0 0.512342 -1.681310 1.599264 15 1 0 0.512342 -1.681310 -1.599264 16 1 0 -1.277910 -1.703339 -1.590501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3274238 3.8484114 2.3611530 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9548850592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001100 Ang= 0.13 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.462068972 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031003589 -0.001992906 -0.009049582 2 6 0.078862656 0.113984362 -0.052461585 3 6 0.057216353 -0.019619312 -0.003991428 4 6 0.021821958 -0.052813317 0.020226608 5 6 -0.109965878 -0.063105126 0.076741254 6 6 -0.008274522 0.019323145 -0.024601575 7 1 -0.009608331 -0.002929708 0.001217566 8 1 0.028544182 0.030168641 -0.014843630 9 1 -0.028527568 -0.023355087 0.024206782 10 1 0.002106443 0.002740661 -0.005993131 11 1 0.001627327 0.007607454 -0.006470249 12 1 -0.005371009 -0.004271934 -0.000876807 13 1 -0.015436593 -0.014765340 0.005771128 14 1 -0.002777622 -0.006391018 0.005519456 15 1 0.007911900 0.003633961 -0.001794675 16 1 0.012874293 0.011785522 -0.013600133 ------------------------------------------------------------------- Cartesian Forces: Max 0.113984362 RMS 0.034970081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089615188 RMS 0.027192866 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15688 0.00741 0.01818 0.01926 0.01997 Eigenvalues --- 0.03309 0.03660 0.03957 0.05037 0.05044 Eigenvalues --- 0.05210 0.05467 0.05561 0.05947 0.07364 Eigenvalues --- 0.07678 0.07767 0.07941 0.08148 0.08521 Eigenvalues --- 0.08683 0.10272 0.10898 0.12307 0.15977 Eigenvalues --- 0.15997 0.17544 0.21753 0.35955 0.36022 Eigenvalues --- 0.36022 0.36022 0.36030 0.36057 0.36059 Eigenvalues --- 0.36059 0.36075 0.36361 0.37018 0.38906 Eigenvalues --- 0.41457 0.436621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D3 D39 D4 1 0.57180 -0.56974 -0.17224 0.17224 -0.17209 D42 D17 D35 D20 D36 1 0.17209 -0.17144 0.17144 -0.17132 0.17132 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06601 -0.06601 -0.02679 -0.15688 2 R2 -0.57180 0.57180 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01818 4 R4 0.00347 -0.00347 0.00000 0.01926 5 R5 -0.06571 0.06571 0.00908 0.01997 6 R6 0.00008 -0.00008 0.00000 0.03309 7 R7 0.56974 -0.56974 -0.02191 0.03660 8 R8 -0.00412 0.00412 0.00000 0.03957 9 R9 -0.00344 0.00344 0.02233 0.05037 10 R10 -0.06571 0.06571 0.00000 0.05044 11 R11 -0.00344 0.00344 0.05626 0.05210 12 R12 -0.00412 0.00412 0.00000 0.05467 13 R13 0.06601 -0.06601 0.02774 0.05561 14 R14 0.00008 -0.00008 -0.00217 0.05947 15 R15 0.00347 -0.00347 0.00000 0.07364 16 R16 0.00415 -0.00415 -0.00140 0.07678 17 A1 0.11097 -0.11097 0.00526 0.07767 18 A2 -0.02448 0.02448 0.00000 0.07941 19 A3 -0.02781 0.02781 -0.00458 0.08148 20 A4 0.04438 -0.04438 -0.00316 0.08521 21 A5 0.00872 -0.00872 0.00000 0.08683 22 A6 -0.02504 0.02504 0.00000 0.10272 23 A7 -0.00041 0.00041 -0.07450 0.10898 24 A8 -0.01278 0.01278 0.00000 0.12307 25 A9 0.01318 -0.01318 0.00113 0.15977 26 A10 -0.11157 0.11157 0.00000 0.15997 27 A11 0.03469 -0.03469 0.00000 0.17544 28 A12 0.02674 -0.02674 0.04057 0.21753 29 A13 -0.04495 0.04495 0.00160 0.35955 30 A14 -0.00759 0.00759 0.00000 0.36022 31 A15 0.02898 -0.02898 0.00000 0.36022 32 A16 -0.11157 0.11157 -0.00319 0.36022 33 A17 -0.00759 0.00759 -0.00125 0.36030 34 A18 -0.04495 0.04495 -0.00147 0.36057 35 A19 0.02674 -0.02674 0.00000 0.36059 36 A20 0.03469 -0.03469 0.00000 0.36059 37 A21 0.02898 -0.02898 -0.00601 0.36075 38 A22 -0.00041 0.00041 0.00000 0.36361 39 A23 0.01318 -0.01318 -0.02025 0.37018 40 A24 -0.01278 0.01278 0.00000 0.38906 41 A25 0.11097 -0.11097 0.00000 0.41457 42 A26 0.00872 -0.00872 -0.05803 0.43662 43 A27 0.04438 -0.04438 0.000001000.00000 44 A28 -0.02781 0.02781 0.000001000.00000 45 A29 -0.02448 0.02448 0.000001000.00000 46 A30 -0.02504 0.02504 0.000001000.00000 47 D1 0.05627 -0.05627 0.000001000.00000 48 D2 0.05612 -0.05612 0.000001000.00000 49 D3 0.17224 -0.17224 0.000001000.00000 50 D4 0.17209 -0.17209 0.000001000.00000 51 D5 -0.01315 0.01315 0.000001000.00000 52 D6 -0.01330 0.01330 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01096 0.01096 0.000001000.00000 55 D9 -0.00928 0.00928 0.000001000.00000 56 D10 0.00928 -0.00928 0.000001000.00000 57 D11 -0.00169 0.00169 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01096 -0.01096 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00169 -0.00169 0.000001000.00000 62 D16 0.05577 -0.05577 0.000001000.00000 63 D17 0.17144 -0.17144 0.000001000.00000 64 D18 -0.01308 0.01308 0.000001000.00000 65 D19 0.05565 -0.05565 0.000001000.00000 66 D20 0.17132 -0.17132 0.000001000.00000 67 D21 -0.01319 0.01319 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00598 0.00598 0.000001000.00000 70 D24 -0.00330 0.00330 0.000001000.00000 71 D25 0.00330 -0.00330 0.000001000.00000 72 D26 -0.00268 0.00268 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00598 -0.00598 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00268 -0.00268 0.000001000.00000 77 D31 -0.05577 0.05577 0.000001000.00000 78 D32 -0.05565 0.05565 0.000001000.00000 79 D33 0.01308 -0.01308 0.000001000.00000 80 D34 0.01319 -0.01319 0.000001000.00000 81 D35 -0.17144 0.17144 0.000001000.00000 82 D36 -0.17132 0.17132 0.000001000.00000 83 D37 -0.05627 0.05627 0.000001000.00000 84 D38 0.01315 -0.01315 0.000001000.00000 85 D39 -0.17224 0.17224 0.000001000.00000 86 D40 -0.05612 0.05612 0.000001000.00000 87 D41 0.01330 -0.01330 0.000001000.00000 88 D42 -0.17209 0.17209 0.000001000.00000 RFO step: Lambda0=4.450169821D-03 Lambda=-8.08538791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06940618 RMS(Int)= 0.00300616 Iteration 2 RMS(Cart)= 0.00401462 RMS(Int)= 0.00043795 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043792 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68002 -0.04414 0.00000 -0.03196 -0.03196 2.64806 R2 4.38287 0.06426 0.00000 0.21770 0.21771 4.60057 R3 2.04077 -0.00559 0.00000 -0.00408 -0.00408 2.03669 R4 2.04118 -0.00495 0.00000 -0.00359 -0.00359 2.03759 R5 2.64598 -0.07060 0.00000 -0.03151 -0.03151 2.61447 R6 2.03264 -0.01835 0.00000 -0.01173 -0.01173 2.02091 R7 4.70902 0.08962 0.00000 0.09721 0.09720 4.80622 R8 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R9 2.03893 -0.00231 0.00000 -0.00108 -0.00108 2.03785 R10 2.64598 -0.07060 0.00000 -0.03151 -0.03151 2.61447 R11 2.03893 -0.00231 0.00000 -0.00108 -0.00108 2.03785 R12 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R13 2.68002 -0.04414 0.00000 -0.03196 -0.03196 2.64806 R14 2.03264 -0.01835 0.00000 -0.01173 -0.01173 2.02091 R15 2.04118 -0.00495 0.00000 -0.00359 -0.00359 2.03759 R16 2.04077 -0.00559 0.00000 -0.00408 -0.00408 2.03669 A1 1.47482 0.03636 0.00000 0.04228 0.04157 1.51639 A2 2.10111 -0.00431 0.00000 -0.00252 -0.00290 2.09821 A3 2.08088 -0.00646 0.00000 -0.00538 -0.00456 2.07632 A4 1.74262 0.00999 0.00000 0.00758 0.00787 1.75049 A5 1.91680 -0.04087 0.00000 -0.05620 -0.05611 1.86069 A6 2.00266 0.00755 0.00000 0.01026 0.00995 2.01261 A7 2.18422 0.03569 0.00000 0.02622 0.02608 2.21031 A8 2.04556 -0.01697 0.00000 -0.01051 -0.01086 2.03470 A9 2.05324 -0.01910 0.00000 -0.01646 -0.01680 2.03644 A10 1.41143 0.02961 0.00000 0.06549 0.06482 1.47625 A11 2.10565 -0.00469 0.00000 -0.00993 -0.01089 2.09476 A12 2.08360 -0.00613 0.00000 -0.01094 -0.00974 2.07386 A13 1.89597 0.00716 0.00000 0.01044 0.01087 1.90684 A14 1.90441 -0.04108 0.00000 -0.05518 -0.05512 1.84929 A15 1.95777 0.01196 0.00000 0.00845 0.00806 1.96583 A16 1.41143 0.02961 0.00000 0.06549 0.06482 1.47625 A17 1.90441 -0.04108 0.00000 -0.05518 -0.05512 1.84929 A18 1.89597 0.00716 0.00000 0.01044 0.01087 1.90684 A19 2.08360 -0.00613 0.00000 -0.01094 -0.00974 2.07386 A20 2.10565 -0.00469 0.00000 -0.00993 -0.01089 2.09476 A21 1.95777 0.01196 0.00000 0.00845 0.00806 1.96583 A22 2.18422 0.03569 0.00000 0.02622 0.02608 2.21031 A23 2.05324 -0.01910 0.00000 -0.01646 -0.01680 2.03644 A24 2.04556 -0.01697 0.00000 -0.01051 -0.01086 2.03470 A25 1.47482 0.03636 0.00000 0.04228 0.04157 1.51639 A26 1.91680 -0.04087 0.00000 -0.05620 -0.05611 1.86069 A27 1.74262 0.00999 0.00000 0.00758 0.00787 1.75049 A28 2.08088 -0.00646 0.00000 -0.00538 -0.00456 2.07632 A29 2.10111 -0.00431 0.00000 -0.00252 -0.00290 2.09821 A30 2.00266 0.00755 0.00000 0.01026 0.00995 2.01261 D1 1.83667 -0.05431 0.00000 -0.10665 -0.10687 1.72981 D2 -1.28501 -0.03029 0.00000 -0.06099 -0.06095 -1.34596 D3 -2.73256 -0.02164 0.00000 -0.07338 -0.07369 -2.80625 D4 0.42894 0.00238 0.00000 -0.02771 -0.02778 0.40116 D5 -0.07737 -0.02703 0.00000 -0.06515 -0.06523 -0.14260 D6 3.08413 -0.00301 0.00000 -0.01949 -0.01931 3.06482 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07911 -0.00246 0.00000 -0.00435 -0.00361 -2.08272 D9 2.09328 0.00078 0.00000 0.00348 0.00390 2.09717 D10 -2.09328 -0.00078 0.00000 -0.00348 -0.00390 -2.09717 D11 2.11080 -0.00323 0.00000 -0.00782 -0.00751 2.10329 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07911 0.00246 0.00000 0.00435 0.00361 2.08272 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11080 0.00323 0.00000 0.00782 0.00751 -2.10329 D16 -1.80479 0.05677 0.00000 0.09476 0.09493 -1.70986 D17 2.62290 0.03159 0.00000 0.04534 0.04570 2.66860 D18 0.06036 0.02558 0.00000 0.06675 0.06672 0.12708 D19 1.31682 0.03268 0.00000 0.04898 0.04904 1.36585 D20 -0.53868 0.00750 0.00000 -0.00044 -0.00019 -0.53888 D21 -3.10122 0.00150 0.00000 0.02097 0.02082 -3.08040 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06033 0.00250 0.00000 0.00839 0.00721 2.06754 D24 -2.08359 -0.00386 0.00000 -0.00898 -0.00989 -2.09348 D25 2.08359 0.00386 0.00000 0.00898 0.00989 2.09348 D26 -2.13926 0.00636 0.00000 0.01738 0.01710 -2.12216 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06033 -0.00250 0.00000 -0.00839 -0.00721 -2.06754 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13926 -0.00636 0.00000 -0.01738 -0.01710 2.12216 D31 1.80479 -0.05677 0.00000 -0.09476 -0.09493 1.70986 D32 -1.31682 -0.03268 0.00000 -0.04898 -0.04904 -1.36585 D33 -0.06036 -0.02558 0.00000 -0.06675 -0.06672 -0.12708 D34 3.10122 -0.00150 0.00000 -0.02097 -0.02082 3.08040 D35 -2.62290 -0.03159 0.00000 -0.04534 -0.04570 -2.66860 D36 0.53868 -0.00750 0.00000 0.00044 0.00019 0.53888 D37 -1.83667 0.05431 0.00000 0.10665 0.10687 -1.72981 D38 0.07737 0.02703 0.00000 0.06515 0.06523 0.14260 D39 2.73256 0.02164 0.00000 0.07338 0.07369 2.80625 D40 1.28501 0.03029 0.00000 0.06099 0.06095 1.34596 D41 -3.08413 0.00301 0.00000 0.01949 0.01931 -3.06482 D42 -0.42894 -0.00238 0.00000 0.02771 0.02778 -0.40116 Item Value Threshold Converged? Maximum Force 0.089615 0.000450 NO RMS Force 0.027193 0.000300 NO Maximum Displacement 0.248120 0.001800 NO RMS Displacement 0.071344 0.001200 NO Predicted change in Energy=-9.036842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770338 -0.601716 0.481212 2 6 0 1.801295 -0.419359 -0.514441 3 6 0 0.924971 0.645127 -0.628655 4 6 0 -0.734934 -0.911585 0.507107 5 6 0 0.311884 -1.816177 0.504664 6 6 0 1.181457 -2.091820 1.568378 7 1 0 3.592051 -1.280372 0.320604 8 1 0 1.690861 -1.210627 -1.225330 9 1 0 0.513325 -2.314957 -0.419621 10 1 0 0.972938 -1.666380 2.536953 11 1 0 1.751740 -3.006275 1.579807 12 1 0 2.964135 0.201028 1.174509 13 1 0 0.542836 0.927495 -1.595867 14 1 0 1.041820 1.488099 0.033655 15 1 0 -1.005050 -0.431521 1.434193 16 1 0 -1.580907 -1.064220 -0.142731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401293 0.000000 3 C 2.488333 1.383517 0.000000 4 C 3.519037 2.778184 2.543342 0.000000 5 C 2.742164 2.282110 2.778184 1.383517 0.000000 6 C 2.434519 2.742164 3.519037 2.488333 1.401293 7 H 1.077767 2.155331 3.423735 4.346676 3.328733 8 H 2.109106 1.069422 2.094380 2.995871 2.293720 9 H 2.973349 2.293720 2.995871 2.094380 1.069422 10 H 2.930909 3.398859 3.920005 2.758046 2.142342 11 H 2.833082 3.328733 4.346676 3.423735 2.155331 12 H 1.078247 2.142342 2.758046 3.920005 3.398859 13 H 3.408006 2.137105 1.077616 3.072037 3.463135 14 H 2.748711 2.124997 1.078384 3.023160 3.416563 15 H 3.897524 3.416563 3.023160 1.078384 2.124997 16 H 4.420016 3.463135 3.072037 1.077616 2.137105 6 7 8 9 10 6 C 0.000000 7 H 2.833082 0.000000 8 H 2.973349 2.451388 0.000000 9 H 2.109106 3.331194 1.804246 0.000000 10 H 1.078247 3.452674 3.857188 3.061572 0.000000 11 H 1.077767 2.819765 3.331194 2.451388 1.821532 12 H 2.930909 1.821532 3.061572 3.857188 3.050955 13 H 4.420016 4.224364 2.454958 3.449336 4.898303 14 H 3.897524 3.774978 3.047855 3.866265 4.027652 15 H 2.748711 4.805619 3.866265 3.047855 2.579418 16 H 3.408006 5.198163 3.449336 2.454958 3.750390 11 12 13 14 15 11 H 0.000000 12 H 3.452674 0.000000 13 H 5.198163 3.750390 0.000000 14 H 4.805619 2.579418 1.794047 0.000000 15 H 3.774978 4.027652 3.663897 3.136260 0.000000 16 H 4.224364 4.898303 3.254046 3.663897 1.794047 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730061 1.027316 1.217260 2 6 0 -0.383466 0.180041 1.141055 3 6 0 -0.383466 -1.197297 1.271671 4 6 0 -0.383466 -1.197297 -1.271671 5 6 0 -0.383466 0.180041 -1.141055 6 6 0 0.730061 1.027316 -1.217260 7 1 0 0.598844 2.079580 1.409883 8 1 0 -1.319031 0.639706 0.902123 9 1 0 -1.319031 0.639706 -0.902123 10 1 0 1.678324 0.616931 -1.525478 11 1 0 0.598844 2.079580 -1.409883 12 1 0 1.678324 0.616931 1.525478 13 1 0 -1.264971 -1.705164 1.627023 14 1 0 0.528056 -1.691415 1.568130 15 1 0 0.528056 -1.691415 -1.568130 16 1 0 -1.264971 -1.705164 -1.627023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570946 3.5260069 2.2445037 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7043137132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001739 Ang= -0.20 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525394041 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027637359 0.001089796 -0.009129289 2 6 0.048177626 0.056124520 -0.020469664 3 6 0.031151257 -0.007895229 0.003529089 4 6 0.012978501 -0.024938226 0.015963500 5 6 -0.049636233 -0.035608471 0.046457871 6 6 -0.010285310 0.017363107 -0.021002145 7 1 -0.008472130 -0.004098063 0.002793582 8 1 0.010260226 0.006686759 -0.008896288 9 1 -0.009008314 -0.011383899 0.004287896 10 1 0.003455584 0.002384101 -0.003659232 11 1 0.003647696 0.007268300 -0.005499211 12 1 -0.003525907 -0.004163366 0.001117738 13 1 -0.013985499 -0.013045096 0.004918570 14 1 -0.004074300 -0.004788177 0.004313373 15 1 0.005736270 0.004412491 -0.002399349 16 1 0.011217891 0.010591455 -0.012326437 ------------------------------------------------------------------- Cartesian Forces: Max 0.056124520 RMS 0.018916714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031925866 RMS 0.012370584 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 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17285 0.00680 0.01823 0.01932 0.02045 Eigenvalues --- 0.02904 0.03277 0.04365 0.05176 0.05447 Eigenvalues --- 0.05678 0.05710 0.05995 0.07086 0.07248 Eigenvalues --- 0.07736 0.07892 0.07925 0.08267 0.08319 Eigenvalues --- 0.08466 0.10231 0.12240 0.15915 0.15967 Eigenvalues --- 0.16162 0.17758 0.32404 0.36006 0.36021 Eigenvalues --- 0.36022 0.36022 0.36049 0.36056 0.36059 Eigenvalues --- 0.36059 0.36361 0.36373 0.39229 0.39615 Eigenvalues --- 0.41622 0.497571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D3 D39 D4 1 0.57578 -0.57289 -0.17031 0.17031 -0.16959 D42 D17 D35 D20 D36 1 0.16959 -0.16781 0.16781 -0.16768 0.16768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06628 -0.06628 -0.01173 -0.17285 2 R2 -0.57578 0.57578 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00351 -0.00351 0.00000 0.01932 5 R5 -0.06581 0.06581 0.00041 0.02045 6 R6 0.00011 -0.00011 -0.01802 0.02904 7 R7 0.57289 -0.57289 0.00000 0.03277 8 R8 -0.00414 0.00414 0.00000 0.04365 9 R9 -0.00346 0.00346 0.01134 0.05176 10 R10 -0.06581 0.06581 0.00000 0.05447 11 R11 -0.00346 0.00346 0.00452 0.05678 12 R12 -0.00414 0.00414 0.00000 0.05710 13 R13 0.06628 -0.06628 -0.00197 0.05995 14 R14 0.00011 -0.00011 0.00156 0.07086 15 R15 0.00351 -0.00351 0.00000 0.07248 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11103 -0.11103 -0.00430 0.07892 18 A2 -0.02726 0.02726 0.00275 0.07925 19 A3 -0.02537 0.02537 -0.00054 0.08267 20 A4 0.04421 -0.04421 0.00000 0.08319 21 A5 0.00839 -0.00839 -0.00824 0.08466 22 A6 -0.02347 0.02347 0.00000 0.10231 23 A7 -0.00043 0.00043 0.00000 0.12240 24 A8 -0.01264 0.01264 0.00839 0.15915 25 A9 0.01308 -0.01308 0.00000 0.15967 26 A10 -0.11164 0.11164 -0.01937 0.16162 27 A11 0.03996 -0.03996 0.00000 0.17758 28 A12 0.02596 -0.02596 0.01443 0.32404 29 A13 -0.04511 0.04511 -0.00240 0.36006 30 A14 -0.00773 0.00773 -0.00166 0.36021 31 A15 0.02834 -0.02834 0.00000 0.36022 32 A16 -0.11164 0.11164 0.00000 0.36022 33 A17 -0.00773 0.00773 -0.00249 0.36049 34 A18 -0.04511 0.04511 0.00056 0.36056 35 A19 0.02596 -0.02596 0.00000 0.36059 36 A20 0.03996 -0.03996 0.00000 0.36059 37 A21 0.02834 -0.02834 0.00000 0.36361 38 A22 -0.00043 0.00043 0.00206 0.36373 39 A23 0.01308 -0.01308 0.00000 0.39229 40 A24 -0.01264 0.01264 -0.00372 0.39615 41 A25 0.11103 -0.11103 0.00000 0.41622 42 A26 0.00839 -0.00839 -0.04551 0.49757 43 A27 0.04421 -0.04421 0.000001000.00000 44 A28 -0.02537 0.02537 0.000001000.00000 45 A29 -0.02726 0.02726 0.000001000.00000 46 A30 -0.02347 0.02347 0.000001000.00000 47 D1 0.05581 -0.05581 0.000001000.00000 48 D2 0.05509 -0.05509 0.000001000.00000 49 D3 0.17031 -0.17031 0.000001000.00000 50 D4 0.16959 -0.16959 0.000001000.00000 51 D5 -0.01339 0.01339 0.000001000.00000 52 D6 -0.01411 0.01411 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00887 0.00887 0.000001000.00000 55 D9 -0.00603 0.00603 0.000001000.00000 56 D10 0.00603 -0.00603 0.000001000.00000 57 D11 -0.00283 0.00283 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00887 -0.00887 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00283 -0.00283 0.000001000.00000 62 D16 0.05490 -0.05490 0.000001000.00000 63 D17 0.16781 -0.16781 0.000001000.00000 64 D18 -0.01337 0.01337 0.000001000.00000 65 D19 0.05477 -0.05477 0.000001000.00000 66 D20 0.16768 -0.16768 0.000001000.00000 67 D21 -0.01350 0.01350 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00391 0.00391 0.000001000.00000 70 D24 0.00056 -0.00056 0.000001000.00000 71 D25 -0.00056 0.00056 0.000001000.00000 72 D26 -0.00447 0.00447 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00391 -0.00391 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00447 -0.00447 0.000001000.00000 77 D31 -0.05490 0.05490 0.000001000.00000 78 D32 -0.05477 0.05477 0.000001000.00000 79 D33 0.01337 -0.01337 0.000001000.00000 80 D34 0.01350 -0.01350 0.000001000.00000 81 D35 -0.16781 0.16781 0.000001000.00000 82 D36 -0.16768 0.16768 0.000001000.00000 83 D37 -0.05581 0.05581 0.000001000.00000 84 D38 0.01339 -0.01339 0.000001000.00000 85 D39 -0.17031 0.17031 0.000001000.00000 86 D40 -0.05509 0.05509 0.000001000.00000 87 D41 0.01411 -0.01411 0.000001000.00000 88 D42 -0.16959 0.16959 0.000001000.00000 RFO step: Lambda0=7.921167527D-04 Lambda=-1.73663358D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05818118 RMS(Int)= 0.00314961 Iteration 2 RMS(Cart)= 0.00330901 RMS(Int)= 0.00123284 Iteration 3 RMS(Cart)= 0.00001663 RMS(Int)= 0.00123279 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123279 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64806 -0.03124 0.00000 -0.02866 -0.02866 2.61940 R2 4.60057 0.01937 0.00000 0.00704 0.00684 4.60742 R3 2.03669 -0.00430 0.00000 -0.00686 -0.00686 2.02982 R4 2.03759 -0.00301 0.00000 -0.00404 -0.00404 2.03355 R5 2.61447 -0.03193 0.00000 -0.02099 -0.02100 2.59347 R6 2.02091 -0.00009 0.00000 0.01784 0.01784 2.03875 R7 4.80622 0.02949 0.00000 -0.09522 -0.09502 4.71120 R8 2.03640 -0.00287 0.00000 -0.00405 -0.00405 2.03235 R9 2.03785 -0.00154 0.00000 -0.00133 -0.00133 2.03652 R10 2.61447 -0.03193 0.00000 -0.02099 -0.02100 2.59347 R11 2.03785 -0.00154 0.00000 -0.00133 -0.00133 2.03652 R12 2.03640 -0.00287 0.00000 -0.00405 -0.00405 2.03235 R13 2.64806 -0.03124 0.00000 -0.02866 -0.02866 2.61940 R14 2.02091 -0.00009 0.00000 0.01784 0.01784 2.03875 R15 2.03759 -0.00301 0.00000 -0.00404 -0.00404 2.03355 R16 2.03669 -0.00430 0.00000 -0.00686 -0.00686 2.02982 A1 1.51639 0.01462 0.00000 0.03715 0.04039 1.55678 A2 2.09821 -0.00196 0.00000 0.00381 0.00383 2.10204 A3 2.07632 -0.00111 0.00000 0.01035 0.01020 2.08652 A4 1.75049 0.00225 0.00000 -0.04901 -0.05065 1.69984 A5 1.86069 -0.01933 0.00000 -0.04527 -0.04662 1.81407 A6 2.01261 0.00394 0.00000 0.01226 0.01032 2.02293 A7 2.21031 0.00354 0.00000 -0.05186 -0.05339 2.15692 A8 2.03470 -0.00256 0.00000 0.02202 0.02079 2.05549 A9 2.03644 -0.00173 0.00000 0.02459 0.02324 2.05968 A10 1.47625 0.01240 0.00000 0.05722 0.06038 1.53663 A11 2.09476 -0.00126 0.00000 0.00770 0.00825 2.10301 A12 2.07386 -0.00136 0.00000 0.00945 0.00985 2.08370 A13 1.90684 -0.00175 0.00000 -0.06330 -0.06589 1.84096 A14 1.84929 -0.02007 0.00000 -0.05115 -0.05239 1.79691 A15 1.96583 0.00743 0.00000 0.01625 0.01330 1.97913 A16 1.47625 0.01240 0.00000 0.05722 0.06038 1.53663 A17 1.84929 -0.02007 0.00000 -0.05115 -0.05239 1.79691 A18 1.90684 -0.00175 0.00000 -0.06330 -0.06589 1.84096 A19 2.07386 -0.00136 0.00000 0.00945 0.00985 2.08370 A20 2.09476 -0.00126 0.00000 0.00770 0.00825 2.10301 A21 1.96583 0.00743 0.00000 0.01625 0.01330 1.97913 A22 2.21031 0.00354 0.00000 -0.05186 -0.05339 2.15692 A23 2.03644 -0.00173 0.00000 0.02459 0.02324 2.05968 A24 2.03470 -0.00256 0.00000 0.02202 0.02079 2.05549 A25 1.51639 0.01462 0.00000 0.03715 0.04039 1.55678 A26 1.86069 -0.01933 0.00000 -0.04527 -0.04662 1.81407 A27 1.75049 0.00225 0.00000 -0.04901 -0.05065 1.69984 A28 2.07632 -0.00111 0.00000 0.01035 0.01020 2.08652 A29 2.09821 -0.00196 0.00000 0.00381 0.00383 2.10204 A30 2.01261 0.00394 0.00000 0.01226 0.01032 2.02293 D1 1.72981 -0.02613 0.00000 -0.10937 -0.10867 1.62114 D2 -1.34596 -0.01178 0.00000 -0.01140 -0.01153 -1.35749 D3 -2.80625 -0.01511 0.00000 -0.14434 -0.14349 -2.94975 D4 0.40116 -0.00076 0.00000 -0.04637 -0.04635 0.35481 D5 -0.14260 -0.01203 0.00000 -0.07945 -0.07939 -0.22199 D6 3.06482 0.00232 0.00000 0.01852 0.01775 3.08257 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08272 -0.00136 0.00000 -0.01766 -0.01711 -2.09983 D9 2.09717 0.00071 0.00000 0.00841 0.00774 2.10492 D10 -2.09717 -0.00071 0.00000 -0.00841 -0.00774 -2.10492 D11 2.10329 -0.00206 0.00000 -0.02608 -0.02485 2.07844 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08272 0.00136 0.00000 0.01766 0.01711 2.09983 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10329 0.00206 0.00000 0.02608 0.02485 -2.07844 D16 -1.70986 0.02723 0.00000 0.10099 0.09952 -1.61034 D17 2.66860 0.02220 0.00000 0.14049 0.13946 2.80806 D18 0.12708 0.01098 0.00000 0.07419 0.07389 0.20096 D19 1.36585 0.01284 0.00000 0.00285 0.00207 1.36793 D20 -0.53888 0.00781 0.00000 0.04234 0.04202 -0.49686 D21 -3.08040 -0.00341 0.00000 -0.02395 -0.02356 -3.10396 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06754 0.00104 0.00000 0.02310 0.02220 2.08973 D24 -2.09348 -0.00282 0.00000 -0.02232 -0.02110 -2.11458 D25 2.09348 0.00282 0.00000 0.02232 0.02110 2.11458 D26 -2.12216 0.00385 0.00000 0.04542 0.04330 -2.07887 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06754 -0.00104 0.00000 -0.02310 -0.02220 -2.08973 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12216 -0.00385 0.00000 -0.04542 -0.04330 2.07887 D31 1.70986 -0.02723 0.00000 -0.10099 -0.09952 1.61034 D32 -1.36585 -0.01284 0.00000 -0.00285 -0.00207 -1.36793 D33 -0.12708 -0.01098 0.00000 -0.07419 -0.07389 -0.20096 D34 3.08040 0.00341 0.00000 0.02395 0.02356 3.10396 D35 -2.66860 -0.02220 0.00000 -0.14049 -0.13946 -2.80806 D36 0.53888 -0.00781 0.00000 -0.04234 -0.04202 0.49686 D37 -1.72981 0.02613 0.00000 0.10937 0.10867 -1.62114 D38 0.14260 0.01203 0.00000 0.07945 0.07939 0.22199 D39 2.80625 0.01511 0.00000 0.14434 0.14349 2.94975 D40 1.34596 0.01178 0.00000 0.01140 0.01153 1.35749 D41 -3.06482 -0.00232 0.00000 -0.01852 -0.01775 -3.08257 D42 -0.40116 0.00076 0.00000 0.04637 0.04635 -0.35481 Item Value Threshold Converged? Maximum Force 0.031926 0.000450 NO RMS Force 0.012371 0.000300 NO Maximum Displacement 0.171561 0.001800 NO RMS Displacement 0.059547 0.001200 NO Predicted change in Energy=-2.657507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751267 -0.588716 0.467106 2 6 0 1.845189 -0.408233 -0.566237 3 6 0 0.931303 0.614924 -0.604497 4 6 0 -0.695784 -0.911011 0.508811 5 6 0 0.279304 -1.876770 0.505195 6 6 0 1.160023 -2.081036 1.555889 7 1 0 3.556101 -1.293164 0.368297 8 1 0 1.758042 -1.193182 -1.301222 9 1 0 0.465101 -2.405744 -0.416548 10 1 0 0.971600 -1.610904 2.505356 11 1 0 1.784436 -2.954689 1.580530 12 1 0 2.901197 0.198734 1.185061 13 1 0 0.469055 0.899349 -1.532974 14 1 0 1.018531 1.428410 0.096949 15 1 0 -0.923918 -0.393281 1.426038 16 1 0 -1.532687 -0.977950 -0.163315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386127 0.000000 3 C 2.430916 1.372407 0.000000 4 C 3.462337 2.804471 2.493059 0.000000 5 C 2.787676 2.399284 2.804471 1.372407 0.000000 6 C 2.438139 2.787676 3.462337 2.430916 1.386127 7 H 1.074136 2.140952 3.387726 4.271336 3.331176 8 H 2.116332 1.078862 2.106697 3.062205 2.432509 9 H 3.051064 2.432509 3.062205 2.106697 1.078862 10 H 2.892498 3.412368 3.824541 2.693735 2.133214 11 H 2.787885 3.331176 4.271336 3.387726 2.140952 12 H 1.076111 2.133214 2.693735 3.824541 3.412368 13 H 3.379815 2.130281 1.075473 2.967008 3.449199 14 H 2.684807 2.120480 1.077680 2.929401 3.411354 15 H 3.803253 3.411354 2.929401 1.077680 2.120480 16 H 4.347551 3.449199 2.967008 1.075473 2.130281 6 7 8 9 10 6 C 0.000000 7 H 2.787885 0.000000 8 H 3.051064 2.455668 0.000000 9 H 2.116332 3.377587 1.981072 0.000000 10 H 1.076111 3.368624 3.909350 3.070152 0.000000 11 H 1.074136 2.714585 3.377587 2.455668 1.822570 12 H 2.892498 1.822570 3.070152 3.909350 2.956571 13 H 4.347551 4.236956 2.468579 3.488561 4.781425 14 H 3.803253 3.730932 3.061781 3.907774 3.878151 15 H 2.684807 4.690328 3.907774 3.061781 2.498104 16 H 3.379815 5.126182 3.488561 2.468579 3.714013 11 12 13 14 15 11 H 0.000000 12 H 3.368624 0.000000 13 H 5.126182 3.714013 0.000000 14 H 4.690328 2.498104 1.799578 0.000000 15 H 3.730932 3.878151 3.516677 2.976263 0.000000 16 H 4.236956 4.781425 3.067114 3.516677 1.799578 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753654 0.975762 1.219070 2 6 0 -0.400212 0.207931 1.199642 3 6 0 -0.400212 -1.163675 1.246529 4 6 0 -0.400212 -1.163675 -1.246529 5 6 0 -0.400212 0.207931 -1.199642 6 6 0 0.753654 0.975762 -1.219070 7 1 0 0.697188 2.039470 1.357293 8 1 0 -1.333163 0.707753 0.990536 9 1 0 -1.333163 0.707753 -0.990536 10 1 0 1.691999 0.517144 -1.478285 11 1 0 0.697188 2.039470 -1.357293 12 1 0 1.691999 0.517144 1.478285 13 1 0 -1.287171 -1.699921 1.533557 14 1 0 0.511767 -1.684555 1.488131 15 1 0 0.511767 -1.684555 -1.488131 16 1 0 -1.287171 -1.699921 -1.533557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573659 3.4871858 2.2759368 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4256415427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000000 0.000000 0.015610 Ang= 1.79 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554384723 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017419163 -0.007017495 -0.006787606 2 6 0.035253620 0.032686063 -0.008232610 3 6 0.007505918 -0.001893258 -0.001343331 4 6 0.001841227 -0.007205788 0.002532641 5 6 -0.025691594 -0.024470323 0.033468157 6 6 -0.000929793 0.008446767 -0.018070188 7 1 -0.004182401 -0.002803289 0.002027563 8 1 0.007820251 0.009259750 -0.002704454 9 1 -0.007816144 -0.005404565 0.007994494 10 1 0.002645039 0.002054202 -0.002579854 11 1 0.002802073 0.003746976 -0.002751450 12 1 -0.002753219 -0.003008459 0.001113816 13 1 -0.009940844 -0.009741621 0.003566020 14 1 -0.002502188 -0.004556512 0.002930512 15 1 0.004977957 0.002458609 -0.002187655 16 1 0.008389262 0.007448944 -0.008976055 ------------------------------------------------------------------- Cartesian Forces: Max 0.035253620 RMS 0.011695864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019407555 RMS 0.007932677 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22063 0.00647 0.01196 0.01816 0.01969 Eigenvalues --- 0.02231 0.03481 0.04492 0.05446 0.05718 Eigenvalues --- 0.05749 0.05937 0.06399 0.07290 0.07304 Eigenvalues --- 0.07643 0.07820 0.08100 0.08129 0.08305 Eigenvalues --- 0.08514 0.09966 0.12609 0.15770 0.15770 Eigenvalues --- 0.16198 0.17604 0.32355 0.36016 0.36022 Eigenvalues --- 0.36022 0.36023 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36361 0.38858 0.39321 0.40667 Eigenvalues --- 0.41496 0.495391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R1 R13 R5 1 0.56330 -0.56071 0.18607 0.18607 -0.17793 R10 D35 D17 D36 D20 1 -0.17793 -0.14755 0.14755 -0.13891 0.13891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06555 0.18607 0.00112 -0.22063 2 R2 -0.57264 -0.56071 0.00000 0.00647 3 R3 0.00408 -0.00110 -0.03406 0.01196 4 R4 0.00342 -0.00100 0.00000 0.01816 5 R5 -0.06666 -0.17793 0.00000 0.01969 6 R6 0.00003 0.01974 0.01252 0.02231 7 R7 0.57514 0.56330 0.00000 0.03481 8 R8 -0.00423 -0.00250 0.00000 0.04492 9 R9 -0.00352 0.00089 -0.01721 0.05446 10 R10 -0.06666 -0.17793 0.00218 0.05718 11 R11 -0.00352 0.00089 0.00000 0.05749 12 R12 -0.00423 -0.00250 0.00000 0.05937 13 R13 0.06555 0.18607 0.00041 0.06399 14 R14 0.00003 0.01974 0.00219 0.07290 15 R15 0.00342 -0.00100 0.00000 0.07304 16 R16 0.00408 -0.00110 0.00000 0.07643 17 A1 0.11192 0.10992 0.00835 0.07820 18 A2 -0.02395 -0.02030 0.00000 0.08100 19 A3 -0.02209 -0.02706 -0.00078 0.08129 20 A4 0.04056 -0.00196 -0.00349 0.08305 21 A5 0.00843 0.02308 -0.00495 0.08514 22 A6 -0.01914 -0.00611 0.00000 0.09966 23 A7 -0.00023 -0.04473 0.00000 0.12609 24 A8 -0.01283 0.02423 0.00909 0.15770 25 A9 0.01287 0.01896 0.00000 0.15770 26 A10 -0.10955 -0.10911 -0.02212 0.16198 27 A11 0.03657 0.03208 0.00000 0.17604 28 A12 0.02303 0.03039 0.02088 0.32355 29 A13 -0.04149 -0.02049 -0.00310 0.36016 30 A14 -0.01115 -0.00282 0.00000 0.36022 31 A15 0.02388 0.00685 0.00000 0.36022 32 A16 -0.10955 -0.10911 -0.00045 0.36023 33 A17 -0.01115 -0.00282 -0.00053 0.36056 34 A18 -0.04149 -0.02049 0.00000 0.36059 35 A19 0.02303 0.03039 0.00000 0.36059 36 A20 0.03657 0.03208 -0.00265 0.36063 37 A21 0.02388 0.00685 0.00000 0.36361 38 A22 -0.00023 -0.04473 -0.01450 0.38858 39 A23 0.01287 0.01896 0.00000 0.39321 40 A24 -0.01283 0.02423 -0.00630 0.40667 41 A25 0.11192 0.10992 0.00000 0.41496 42 A26 0.00843 0.02308 -0.05031 0.49539 43 A27 0.04056 -0.00196 0.000001000.00000 44 A28 -0.02209 -0.02706 0.000001000.00000 45 A29 -0.02395 -0.02030 0.000001000.00000 46 A30 -0.01914 -0.00611 0.000001000.00000 47 D1 0.05711 0.05579 0.000001000.00000 48 D2 0.05730 0.06485 0.000001000.00000 49 D3 0.16878 0.11713 0.000001000.00000 50 D4 0.16897 0.12619 0.000001000.00000 51 D5 -0.01492 -0.03132 0.000001000.00000 52 D6 -0.01473 -0.02226 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00940 -0.00558 0.000001000.00000 55 D9 -0.00580 -0.00496 0.000001000.00000 56 D10 0.00580 0.00496 0.000001000.00000 57 D11 -0.00361 -0.00062 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00940 0.00558 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00361 0.00062 0.000001000.00000 62 D16 0.06158 0.06217 0.000001000.00000 63 D17 0.17115 0.14755 0.000001000.00000 64 D18 -0.01149 -0.00030 0.000001000.00000 65 D19 0.05915 0.05352 0.000001000.00000 66 D20 0.16871 0.13891 0.000001000.00000 67 D21 -0.01393 -0.00894 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00419 0.00427 0.000001000.00000 70 D24 0.00024 0.00213 0.000001000.00000 71 D25 -0.00024 -0.00213 0.000001000.00000 72 D26 -0.00443 0.00214 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00419 -0.00427 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00443 -0.00214 0.000001000.00000 77 D31 -0.06158 -0.06217 0.000001000.00000 78 D32 -0.05915 -0.05352 0.000001000.00000 79 D33 0.01149 0.00030 0.000001000.00000 80 D34 0.01393 0.00894 0.000001000.00000 81 D35 -0.17115 -0.14755 0.000001000.00000 82 D36 -0.16871 -0.13891 0.000001000.00000 83 D37 -0.05711 -0.05579 0.000001000.00000 84 D38 0.01492 0.03132 0.000001000.00000 85 D39 -0.16878 -0.11713 0.000001000.00000 86 D40 -0.05730 -0.06485 0.000001000.00000 87 D41 0.01473 0.02226 0.000001000.00000 88 D42 -0.16897 -0.12619 0.000001000.00000 RFO step: Lambda0=5.646552912D-06 Lambda=-3.89394856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07441677 RMS(Int)= 0.00356818 Iteration 2 RMS(Cart)= 0.00432279 RMS(Int)= 0.00130658 Iteration 3 RMS(Cart)= 0.00002077 RMS(Int)= 0.00130648 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130648 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61940 -0.01710 0.00000 -0.01036 -0.01035 2.60905 R2 4.60742 0.00941 0.00000 -0.09848 -0.09832 4.50910 R3 2.02982 -0.00148 0.00000 -0.00190 -0.00190 2.02792 R4 2.03355 -0.00184 0.00000 -0.00423 -0.00423 2.02932 R5 2.59347 -0.00933 0.00000 0.00529 0.00529 2.59876 R6 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03289 R7 4.71120 0.01171 0.00000 -0.15283 -0.15298 4.55821 R8 2.03235 -0.00138 0.00000 -0.00250 -0.00250 2.02985 R9 2.03652 -0.00173 0.00000 -0.00485 -0.00485 2.03167 R10 2.59347 -0.00933 0.00000 0.00529 0.00529 2.59876 R11 2.03652 -0.00173 0.00000 -0.00485 -0.00485 2.03167 R12 2.03235 -0.00138 0.00000 -0.00250 -0.00250 2.02985 R13 2.61940 -0.01710 0.00000 -0.01036 -0.01035 2.60905 R14 2.03875 -0.00553 0.00000 -0.00586 -0.00586 2.03289 R15 2.03355 -0.00184 0.00000 -0.00423 -0.00423 2.02932 R16 2.02982 -0.00148 0.00000 -0.00190 -0.00190 2.02792 A1 1.55678 0.01071 0.00000 0.06140 0.06352 1.62030 A2 2.10204 -0.00062 0.00000 0.00910 0.00909 2.11113 A3 2.08652 -0.00080 0.00000 -0.00179 -0.00081 2.08571 A4 1.69984 0.00232 0.00000 -0.02467 -0.02626 1.67357 A5 1.81407 -0.01480 0.00000 -0.07354 -0.07437 1.73970 A6 2.02293 0.00199 0.00000 0.00710 0.00525 2.02818 A7 2.15692 0.00590 0.00000 -0.02627 -0.02728 2.12965 A8 2.05549 -0.00390 0.00000 0.00634 0.00510 2.06060 A9 2.05968 -0.00332 0.00000 0.00756 0.00627 2.06595 A10 1.53663 0.01035 0.00000 0.07266 0.07441 1.61104 A11 2.10301 -0.00055 0.00000 0.01237 0.01336 2.11637 A12 2.08370 -0.00125 0.00000 -0.00093 0.00033 2.08403 A13 1.84096 -0.00221 0.00000 -0.06633 -0.06824 1.77272 A14 1.79691 -0.01524 0.00000 -0.07874 -0.07973 1.71717 A15 1.97913 0.00499 0.00000 0.02381 0.01915 1.99828 A16 1.53663 0.01035 0.00000 0.07266 0.07441 1.61104 A17 1.79691 -0.01524 0.00000 -0.07874 -0.07973 1.71717 A18 1.84096 -0.00221 0.00000 -0.06633 -0.06824 1.77272 A19 2.08370 -0.00125 0.00000 -0.00093 0.00033 2.08403 A20 2.10301 -0.00055 0.00000 0.01237 0.01336 2.11637 A21 1.97913 0.00499 0.00000 0.02381 0.01915 1.99828 A22 2.15692 0.00590 0.00000 -0.02627 -0.02728 2.12965 A23 2.05968 -0.00332 0.00000 0.00756 0.00627 2.06595 A24 2.05549 -0.00390 0.00000 0.00634 0.00510 2.06060 A25 1.55678 0.01071 0.00000 0.06140 0.06352 1.62030 A26 1.81407 -0.01480 0.00000 -0.07354 -0.07437 1.73970 A27 1.69984 0.00232 0.00000 -0.02467 -0.02626 1.67357 A28 2.08652 -0.00080 0.00000 -0.00179 -0.00081 2.08571 A29 2.10204 -0.00062 0.00000 0.00910 0.00909 2.11113 A30 2.02293 0.00199 0.00000 0.00710 0.00525 2.02818 D1 1.62114 -0.01928 0.00000 -0.12939 -0.12891 1.49222 D2 -1.35749 -0.00930 0.00000 -0.04013 -0.04018 -1.39767 D3 -2.94975 -0.01029 0.00000 -0.12110 -0.12034 -3.07009 D4 0.35481 -0.00030 0.00000 -0.03184 -0.03161 0.32320 D5 -0.22199 -0.00828 0.00000 -0.07984 -0.07985 -0.30184 D6 3.08257 0.00170 0.00000 0.00942 0.00889 3.09146 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09983 -0.00025 0.00000 -0.00581 -0.00456 -2.10439 D9 2.10492 0.00104 0.00000 0.01645 0.01612 2.12104 D10 -2.10492 -0.00104 0.00000 -0.01645 -0.01612 -2.12104 D11 2.07844 -0.00129 0.00000 -0.02226 -0.02068 2.05776 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09983 0.00025 0.00000 0.00581 0.00456 2.10439 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07844 0.00129 0.00000 0.02226 0.02068 -2.05776 D16 -1.61034 0.01941 0.00000 0.12376 0.12323 -1.48711 D17 2.80806 0.01581 0.00000 0.15560 0.15498 2.96304 D18 0.20096 0.00763 0.00000 0.07446 0.07414 0.27511 D19 1.36793 0.00935 0.00000 0.03419 0.03412 1.40204 D20 -0.49686 0.00575 0.00000 0.06602 0.06587 -0.43099 D21 -3.10396 -0.00242 0.00000 -0.01512 -0.01497 -3.11893 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08973 -0.00015 0.00000 0.00962 0.00772 2.09745 D24 -2.11458 -0.00228 0.00000 -0.02648 -0.02468 -2.13926 D25 2.11458 0.00228 0.00000 0.02648 0.02468 2.13926 D26 -2.07887 0.00213 0.00000 0.03611 0.03240 -2.04647 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08973 0.00015 0.00000 -0.00962 -0.00772 -2.09745 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07887 -0.00213 0.00000 -0.03611 -0.03240 2.04647 D31 1.61034 -0.01941 0.00000 -0.12376 -0.12323 1.48711 D32 -1.36793 -0.00935 0.00000 -0.03419 -0.03412 -1.40204 D33 -0.20096 -0.00763 0.00000 -0.07446 -0.07414 -0.27511 D34 3.10396 0.00242 0.00000 0.01512 0.01497 3.11893 D35 -2.80806 -0.01581 0.00000 -0.15560 -0.15498 -2.96304 D36 0.49686 -0.00575 0.00000 -0.06602 -0.06587 0.43099 D37 -1.62114 0.01928 0.00000 0.12939 0.12891 -1.49222 D38 0.22199 0.00828 0.00000 0.07984 0.07985 0.30184 D39 2.94975 0.01029 0.00000 0.12110 0.12034 3.07009 D40 1.35749 0.00930 0.00000 0.04013 0.04018 1.39767 D41 -3.08257 -0.00170 0.00000 -0.00942 -0.00889 -3.09146 D42 -0.35481 0.00030 0.00000 0.03184 0.03161 -0.32320 Item Value Threshold Converged? Maximum Force 0.019408 0.000450 NO RMS Force 0.007933 0.000300 NO Maximum Displacement 0.193122 0.001800 NO RMS Displacement 0.075034 0.001200 NO Predicted change in Energy=-2.315220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727688 -0.604481 0.469290 2 6 0 1.890519 -0.385032 -0.606433 3 6 0 0.913430 0.582442 -0.584495 4 6 0 -0.660821 -0.893942 0.492661 5 6 0 0.244051 -1.929142 0.520135 6 6 0 1.170400 -2.064956 1.534839 7 1 0 3.526257 -1.318939 0.410583 8 1 0 1.851907 -1.133109 -1.378540 9 1 0 0.385940 -2.507940 -0.375476 10 1 0 1.026464 -1.533672 2.456912 11 1 0 1.825257 -2.914192 1.574465 12 1 0 2.819381 0.147783 1.230138 13 1 0 0.378579 0.854766 -1.475320 14 1 0 0.947751 1.350409 0.167119 15 1 0 -0.831182 -0.317931 1.384324 16 1 0 -1.476862 -0.885327 -0.205765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380649 0.000000 3 C 2.410556 1.375205 0.000000 4 C 3.400931 2.824240 2.412103 0.000000 5 C 2.815273 2.522754 2.824240 1.375205 0.000000 6 C 2.386111 2.815273 3.400931 2.410556 1.380649 7 H 1.073131 2.140595 3.381168 4.209392 3.340243 8 H 2.112088 1.075759 2.110536 3.142036 2.612247 9 H 3.133778 2.612247 3.142036 2.110536 1.075759 10 H 2.776364 3.383792 3.706867 2.667295 2.125951 11 H 2.714877 3.340243 4.209392 3.381168 2.140595 12 H 1.073871 2.125951 2.667295 3.706867 3.383792 13 H 3.380714 2.139632 1.074149 2.830421 3.427840 14 H 2.661031 2.121073 1.075116 2.780394 3.372725 15 H 3.685777 3.372725 2.780394 1.075116 2.121073 16 H 4.267648 3.427840 2.830421 1.074149 2.139632 6 7 8 9 10 6 C 0.000000 7 H 2.714877 0.000000 8 H 3.133778 2.457426 0.000000 9 H 2.112088 3.448652 2.246186 0.000000 10 H 1.073871 3.237675 3.943665 3.062987 0.000000 11 H 1.073131 2.606310 3.448652 2.457426 1.822805 12 H 2.776364 1.822805 3.062987 3.943665 2.747147 13 H 4.267648 4.264916 2.476229 3.538008 4.646164 14 H 3.685777 3.719327 3.061768 3.936610 3.683378 15 H 2.661031 4.575748 3.936610 3.061768 2.465627 16 H 3.380714 5.059556 3.538008 2.476229 3.711717 11 12 13 14 15 11 H 0.000000 12 H 3.237675 0.000000 13 H 5.059556 3.711717 0.000000 14 H 4.575748 2.465627 1.807547 0.000000 15 H 3.719327 3.683378 3.319082 2.725720 0.000000 16 H 4.264916 4.646164 2.842948 3.319082 1.807547 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759548 0.957561 1.193056 2 6 0 -0.406960 0.222181 1.261377 3 6 0 -0.406960 -1.151911 1.206051 4 6 0 -0.406960 -1.151911 -1.206051 5 6 0 -0.406960 0.222181 -1.261377 6 6 0 0.759548 0.957561 -1.193056 7 1 0 0.746482 2.024949 1.303155 8 1 0 -1.340070 0.739328 1.123093 9 1 0 -1.340070 0.739328 -1.123093 10 1 0 1.701078 0.473689 -1.373574 11 1 0 0.746482 2.024949 -1.303155 12 1 0 1.701078 0.473689 1.373574 13 1 0 -1.293783 -1.718422 1.421474 14 1 0 0.512532 -1.686533 1.362860 15 1 0 0.512532 -1.686533 -1.362860 16 1 0 -1.293783 -1.718422 -1.421474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799539 3.5223247 2.3075319 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0698549936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005813 Ang= 0.67 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577229647 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012928254 -0.010147707 -0.004417667 2 6 0.019811736 0.023880611 0.001756399 3 6 -0.001690745 -0.006779319 -0.000628046 4 6 0.004799745 -0.000692327 -0.005069059 5 6 -0.015121065 -0.008880496 0.025658597 6 6 0.003617594 0.005369522 -0.015738893 7 1 -0.001677791 -0.000648206 0.000265921 8 1 0.005029424 0.005431083 -0.003206751 9 1 -0.005463406 -0.004409432 0.003972797 10 1 0.001944607 0.001366897 -0.000676159 11 1 0.000424391 0.001323288 -0.001172463 12 1 -0.001198188 -0.001580518 0.001474247 13 1 -0.004487949 -0.006433699 0.001848409 14 1 -0.001064416 -0.002039944 0.001680098 15 1 0.002451461 0.001257359 -0.000725584 16 1 0.005552855 0.002982890 -0.005021847 ------------------------------------------------------------------- Cartesian Forces: Max 0.025658597 RMS 0.007778906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012855084 RMS 0.004964606 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22014 0.00625 0.01548 0.01747 0.02012 Eigenvalues --- 0.02403 0.03707 0.04723 0.05576 0.05843 Eigenvalues --- 0.05904 0.06160 0.06728 0.07183 0.07424 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08553 Eigenvalues --- 0.08926 0.09470 0.13342 0.15460 0.15480 Eigenvalues --- 0.16094 0.17847 0.32184 0.36020 0.36022 Eigenvalues --- 0.36022 0.36023 0.36056 0.36059 0.36059 Eigenvalues --- 0.36061 0.36361 0.38828 0.39351 0.40697 Eigenvalues --- 0.41448 0.492081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R1 R13 R5 1 0.56911 -0.56119 0.18574 0.18574 -0.17777 R10 D17 D35 D20 D36 1 -0.17777 0.14417 -0.14417 0.13827 -0.13827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06534 0.18574 -0.00117 -0.22014 2 R2 -0.57385 -0.56119 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02442 0.01548 4 R4 0.00337 -0.00099 0.00000 0.01747 5 R5 -0.06663 -0.17777 0.00000 0.02012 6 R6 -0.00002 0.01974 0.01462 0.02403 7 R7 0.57422 0.56911 0.00000 0.03707 8 R8 -0.00427 -0.00246 0.00000 0.04723 9 R9 -0.00357 0.00093 0.00532 0.05576 10 R10 -0.06663 -0.17777 0.00000 0.05843 11 R11 -0.00357 0.00093 -0.01212 0.05904 12 R12 -0.00427 -0.00246 0.00000 0.06160 13 R13 0.06534 0.18574 0.00067 0.06728 14 R14 -0.00002 0.01974 0.00169 0.07183 15 R15 0.00337 -0.00099 0.00000 0.07424 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11124 0.10752 0.00240 0.07826 18 A2 -0.02436 -0.02013 0.00000 0.07856 19 A3 -0.01826 -0.02364 -0.00112 0.07934 20 A4 0.03957 -0.00189 -0.00236 0.08553 21 A5 0.00841 0.02485 -0.00077 0.08926 22 A6 -0.01583 -0.00428 0.00000 0.09470 23 A7 -0.00059 -0.04330 0.00000 0.13342 24 A8 -0.01268 0.02284 0.00000 0.15460 25 A9 0.01276 0.01839 0.00345 0.15480 26 A10 -0.10716 -0.10345 -0.01178 0.16094 27 A11 0.03374 0.02802 0.00000 0.17847 28 A12 0.01847 0.02566 0.01406 0.32184 29 A13 -0.04096 -0.02176 -0.00048 0.36020 30 A14 -0.01303 -0.00314 0.00000 0.36022 31 A15 0.01885 0.00362 0.00000 0.36022 32 A16 -0.10716 -0.10345 -0.00016 0.36023 33 A17 -0.01303 -0.00314 -0.00062 0.36056 34 A18 -0.04096 -0.02176 0.00000 0.36059 35 A19 0.01847 0.02566 0.00000 0.36059 36 A20 0.03374 0.02802 -0.00145 0.36061 37 A21 0.01885 0.00362 0.00000 0.36361 38 A22 -0.00059 -0.04331 -0.00692 0.38828 39 A23 0.01276 0.01839 0.00000 0.39351 40 A24 -0.01268 0.02284 -0.00306 0.40697 41 A25 0.11124 0.10752 0.00000 0.41448 42 A26 0.00841 0.02485 -0.02753 0.49208 43 A27 0.03957 -0.00189 0.000001000.00000 44 A28 -0.01826 -0.02364 0.000001000.00000 45 A29 -0.02436 -0.02013 0.000001000.00000 46 A30 -0.01583 -0.00428 0.000001000.00000 47 D1 0.05668 0.05886 0.000001000.00000 48 D2 0.05727 0.06531 0.000001000.00000 49 D3 0.16805 0.11985 0.000001000.00000 50 D4 0.16864 0.12630 0.000001000.00000 51 D5 -0.01562 -0.02939 0.000001000.00000 52 D6 -0.01503 -0.02294 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00787 -0.00410 0.000001000.00000 55 D9 -0.00302 -0.00434 0.000001000.00000 56 D10 0.00302 0.00434 0.000001000.00000 57 D11 -0.00485 0.00024 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00787 0.00410 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00485 -0.00024 0.000001000.00000 62 D16 0.06394 0.05791 0.000001000.00000 63 D17 0.17418 0.14417 0.000001000.00000 64 D18 -0.01073 -0.00207 0.000001000.00000 65 D19 0.05982 0.05202 0.000001000.00000 66 D20 0.17007 0.13827 0.000001000.00000 67 D21 -0.01485 -0.00796 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 0.00568 0.000001000.00000 70 D24 0.00113 0.00264 0.000001000.00000 71 D25 -0.00113 -0.00264 0.000001000.00000 72 D26 -0.00481 0.00304 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 -0.00568 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00481 -0.00304 0.000001000.00000 77 D31 -0.06394 -0.05791 0.000001000.00000 78 D32 -0.05982 -0.05202 0.000001000.00000 79 D33 0.01073 0.00207 0.000001000.00000 80 D34 0.01485 0.00796 0.000001000.00000 81 D35 -0.17418 -0.14417 0.000001000.00000 82 D36 -0.17007 -0.13827 0.000001000.00000 83 D37 -0.05668 -0.05886 0.000001000.00000 84 D38 0.01562 0.02939 0.000001000.00000 85 D39 -0.16805 -0.11985 0.000001000.00000 86 D40 -0.05727 -0.06531 0.000001000.00000 87 D41 0.01503 0.02294 0.000001000.00000 88 D42 -0.16864 -0.12630 0.000001000.00000 RFO step: Lambda0=6.227216965D-06 Lambda=-2.45562124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06687633 RMS(Int)= 0.00227672 Iteration 2 RMS(Cart)= 0.00329394 RMS(Int)= 0.00062771 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00062769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062769 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60905 -0.00960 0.00000 -0.00587 -0.00586 2.60319 R2 4.50910 0.00206 0.00000 -0.14235 -0.14226 4.36684 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02932 -0.00016 0.00000 0.00000 0.00000 2.02932 R5 2.59876 -0.00551 0.00000 -0.00133 -0.00134 2.59742 R6 2.03289 -0.00166 0.00000 0.00077 0.00077 2.03367 R7 4.55821 0.00069 0.00000 -0.17736 -0.17745 4.38076 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03167 -0.00032 0.00000 -0.00118 -0.00118 2.03050 R10 2.59876 -0.00551 0.00000 -0.00133 -0.00134 2.59742 R11 2.03167 -0.00032 0.00000 -0.00118 -0.00118 2.03050 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60905 -0.00960 0.00000 -0.00587 -0.00586 2.60319 R14 2.03289 -0.00166 0.00000 0.00077 0.00077 2.03367 R15 2.02932 -0.00016 0.00000 0.00000 0.00000 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62030 0.00668 0.00000 0.05790 0.05789 1.67819 A2 2.11113 -0.00082 0.00000 0.00001 -0.00071 2.11042 A3 2.08571 0.00015 0.00000 0.00095 0.00208 2.08779 A4 1.67357 0.00283 0.00000 0.00553 0.00525 1.67883 A5 1.73970 -0.00993 0.00000 -0.06894 -0.06901 1.67069 A6 2.02818 0.00070 0.00000 0.00022 -0.00021 2.02797 A7 2.12965 0.00510 0.00000 -0.00738 -0.00792 2.12172 A8 2.06060 -0.00310 0.00000 -0.00103 -0.00156 2.05904 A9 2.06595 -0.00319 0.00000 -0.00430 -0.00480 2.06115 A10 1.61104 0.00687 0.00000 0.06476 0.06470 1.67573 A11 2.11637 -0.00096 0.00000 -0.00133 -0.00084 2.11553 A12 2.08403 -0.00029 0.00000 0.00026 0.00148 2.08551 A13 1.77272 -0.00063 0.00000 -0.03655 -0.03678 1.73594 A14 1.71717 -0.00986 0.00000 -0.06703 -0.06725 1.64992 A15 1.99828 0.00257 0.00000 0.01609 0.01393 2.01221 A16 1.61104 0.00687 0.00000 0.06476 0.06470 1.67573 A17 1.71717 -0.00986 0.00000 -0.06703 -0.06725 1.64992 A18 1.77272 -0.00063 0.00000 -0.03655 -0.03678 1.73594 A19 2.08403 -0.00029 0.00000 0.00026 0.00148 2.08551 A20 2.11637 -0.00096 0.00000 -0.00133 -0.00084 2.11553 A21 1.99828 0.00257 0.00000 0.01609 0.01393 2.01221 A22 2.12965 0.00510 0.00000 -0.00738 -0.00792 2.12172 A23 2.06595 -0.00319 0.00000 -0.00430 -0.00480 2.06115 A24 2.06060 -0.00310 0.00000 -0.00103 -0.00156 2.05904 A25 1.62030 0.00668 0.00000 0.05790 0.05789 1.67819 A26 1.73970 -0.00993 0.00000 -0.06894 -0.06901 1.67069 A27 1.67357 0.00283 0.00000 0.00553 0.00525 1.67883 A28 2.08571 0.00015 0.00000 0.00095 0.00208 2.08779 A29 2.11113 -0.00082 0.00000 0.00001 -0.00071 2.11042 A30 2.02818 0.00070 0.00000 0.00022 -0.00021 2.02797 D1 1.49222 -0.01286 0.00000 -0.11246 -0.11247 1.37976 D2 -1.39767 -0.00685 0.00000 -0.05364 -0.05362 -1.45128 D3 -3.07009 -0.00554 0.00000 -0.07040 -0.07039 -3.14048 D4 0.32320 0.00046 0.00000 -0.01158 -0.01153 0.31167 D5 -0.30184 -0.00529 0.00000 -0.06671 -0.06682 -0.36866 D6 3.09146 0.00071 0.00000 -0.00789 -0.00796 3.08349 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10439 -0.00010 0.00000 -0.00323 -0.00209 -2.10648 D9 2.12104 0.00053 0.00000 0.00945 0.01014 2.13118 D10 -2.12104 -0.00053 0.00000 -0.00945 -0.01014 -2.13118 D11 2.05776 -0.00063 0.00000 -0.01267 -0.01223 2.04552 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10439 0.00010 0.00000 0.00323 0.00209 2.10648 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05776 0.00063 0.00000 0.01267 0.01223 -2.04552 D16 -1.48711 0.01272 0.00000 0.10867 0.10870 -1.37841 D17 2.96304 0.00926 0.00000 0.11095 0.11093 3.07397 D18 0.27511 0.00525 0.00000 0.06880 0.06874 0.34385 D19 1.40204 0.00671 0.00000 0.05013 0.05023 1.45227 D20 -0.43099 0.00326 0.00000 0.05241 0.05246 -0.37853 D21 -3.11893 -0.00075 0.00000 0.01026 0.01027 -3.10866 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09745 -0.00027 0.00000 0.00396 0.00263 2.10008 D24 -2.13926 -0.00074 0.00000 -0.00949 -0.00887 -2.14813 D25 2.13926 0.00074 0.00000 0.00949 0.00887 2.14813 D26 -2.04647 0.00047 0.00000 0.01345 0.01150 -2.03497 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09745 0.00027 0.00000 -0.00396 -0.00263 -2.10008 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04647 -0.00047 0.00000 -0.01345 -0.01150 2.03497 D31 1.48711 -0.01272 0.00000 -0.10867 -0.10870 1.37841 D32 -1.40204 -0.00671 0.00000 -0.05013 -0.05023 -1.45227 D33 -0.27511 -0.00525 0.00000 -0.06880 -0.06874 -0.34385 D34 3.11893 0.00075 0.00000 -0.01026 -0.01027 3.10866 D35 -2.96304 -0.00926 0.00000 -0.11095 -0.11093 -3.07397 D36 0.43099 -0.00326 0.00000 -0.05241 -0.05246 0.37853 D37 -1.49222 0.01286 0.00000 0.11246 0.11247 -1.37976 D38 0.30184 0.00529 0.00000 0.06671 0.06682 0.36866 D39 3.07009 0.00554 0.00000 0.07040 0.07039 3.14048 D40 1.39767 0.00685 0.00000 0.05364 0.05362 1.45128 D41 -3.09146 -0.00071 0.00000 0.00789 0.00796 -3.08349 D42 -0.32320 -0.00046 0.00000 0.01158 0.01153 -0.31167 Item Value Threshold Converged? Maximum Force 0.012855 0.000450 NO RMS Force 0.004965 0.000300 NO Maximum Displacement 0.150280 0.001800 NO RMS Displacement 0.066915 0.001200 NO Predicted change in Energy=-1.331303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700655 -0.629071 0.480365 2 6 0 1.918592 -0.357171 -0.620583 3 6 0 0.886739 0.549096 -0.564067 4 6 0 -0.626226 -0.869811 0.471155 5 6 0 0.217702 -1.952320 0.543223 6 6 0 1.192497 -2.043470 1.512297 7 1 0 3.503749 -1.337394 0.424330 8 1 0 1.931307 -1.060566 -1.434963 9 1 0 0.306854 -2.584031 -0.323457 10 1 0 1.101790 -1.464965 2.412466 11 1 0 1.844681 -2.893321 1.559521 12 1 0 2.749737 0.080534 1.284885 13 1 0 0.320610 0.802216 -1.439442 14 1 0 0.868226 1.281232 0.222171 15 1 0 -0.755602 -0.241646 1.333249 16 1 0 -1.422551 -0.832576 -0.246713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377548 0.000000 3 C 2.401917 1.374494 0.000000 4 C 3.335592 2.816165 2.318199 0.000000 5 C 2.814248 2.606140 2.816165 1.374494 0.000000 6 C 2.310832 2.814248 3.335592 2.401917 1.377548 7 H 1.072297 2.136680 3.374094 4.156623 3.345201 8 H 2.108687 1.076169 2.107272 3.195410 2.764939 9 H 3.193474 2.764939 3.195410 2.107272 1.076169 10 H 2.643502 3.330729 3.600339 2.666259 2.124428 11 H 2.650301 3.345201 4.156623 3.374094 2.136680 12 H 1.073872 2.124428 2.666259 3.600339 3.330729 13 H 3.376220 2.137348 1.072779 2.709715 3.395441 14 H 2.659647 2.120818 1.074494 2.631039 3.313927 15 H 3.580953 3.313927 2.631039 1.074494 2.120818 16 H 4.191764 3.395441 2.709715 1.072779 2.137348 6 7 8 9 10 6 C 0.000000 7 H 2.650301 0.000000 8 H 3.193474 2.450750 0.000000 9 H 2.108687 3.511898 2.489024 0.000000 10 H 1.073872 3.120636 3.956557 3.060965 0.000000 11 H 1.072297 2.542061 3.511898 2.450750 1.821979 12 H 2.643502 1.821979 3.060965 3.956557 2.525022 13 H 4.191764 4.264265 2.462585 3.565428 4.537351 14 H 3.580953 3.720760 3.059453 3.943743 3.520446 15 H 2.659647 4.490976 3.943743 3.059453 2.472069 16 H 3.376220 4.997356 3.565428 2.462585 3.720678 11 12 13 14 15 11 H 0.000000 12 H 3.120636 0.000000 13 H 4.997356 3.720678 0.000000 14 H 4.490976 2.472069 1.813919 0.000000 15 H 3.720760 3.520446 3.152094 2.488065 0.000000 16 H 4.264265 4.537351 2.670910 3.152094 1.813919 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197746 1.201161 1.155416 2 6 0 -0.457899 -0.001322 1.303070 3 6 0 0.197746 -1.200754 1.159100 4 6 0 0.197746 -1.200754 -1.159100 5 6 0 -0.457899 -0.001322 -1.303070 6 6 0 0.197746 1.201161 -1.155416 7 1 0 -0.323816 2.130906 1.271031 8 1 0 -1.532474 -0.000905 1.244512 9 1 0 -1.532474 -0.000905 -1.244512 10 1 0 1.265553 1.240154 -1.262511 11 1 0 -0.323816 2.130906 -1.271031 12 1 0 1.265553 1.240154 1.262511 13 1 0 -0.303254 -2.132822 1.335455 14 1 0 1.268427 -1.231844 1.244033 15 1 0 1.268427 -1.231844 -1.244033 16 1 0 -0.303254 -2.132822 -1.335455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036773 3.6138498 2.3500351 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3438685702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968339 0.000000 0.000000 -0.249637 Ang= -28.91 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590512930 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009496620 -0.010131919 -0.001106795 2 6 0.012008533 0.015512256 0.002650986 3 6 -0.006023602 -0.007105924 0.000897727 4 6 0.005308334 0.003521531 -0.006855965 5 6 -0.009069526 -0.004255428 0.017073304 6 6 0.006043112 0.004441744 -0.011739603 7 1 0.000247630 0.000407348 -0.000356694 8 1 0.004011550 0.004354755 -0.002303120 9 1 -0.004227519 -0.003372109 0.003334328 10 1 0.000802857 0.000054776 -0.000103276 11 1 -0.000496685 -0.000290694 0.000152591 12 1 0.000014945 -0.000684153 0.000435839 13 1 -0.001652743 -0.002887695 0.000341842 14 1 0.000067394 -0.000236423 0.000003280 15 1 0.000200779 -0.000111329 -0.000087987 16 1 0.002261561 0.000783266 -0.002336457 ------------------------------------------------------------------- Cartesian Forces: Max 0.017073304 RMS 0.005500508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008646280 RMS 0.003130807 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21979 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02438 0.03866 0.04978 0.05437 0.05853 Eigenvalues --- 0.06221 0.06236 0.06745 0.07023 0.07235 Eigenvalues --- 0.07853 0.07916 0.07929 0.07946 0.08854 Eigenvalues --- 0.09026 0.09202 0.14109 0.15220 0.15231 Eigenvalues --- 0.16057 0.18239 0.31997 0.36020 0.36022 Eigenvalues --- 0.36022 0.36024 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36361 0.38790 0.39327 0.40691 Eigenvalues --- 0.41436 0.491001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R1 R13 R5 1 0.57581 -0.56221 0.18524 0.18524 -0.17734 R10 D17 D35 D20 D36 1 -0.17734 0.14029 -0.14029 0.13634 -0.13634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.18524 -0.00146 -0.21979 2 R2 -0.57609 -0.56221 0.00000 0.00614 3 R3 0.00407 -0.00109 -0.01804 0.01540 4 R4 0.00340 -0.00100 0.00000 0.01658 5 R5 -0.06628 -0.17734 0.00000 0.02040 6 R6 -0.00001 0.01974 0.00969 0.02438 7 R7 0.57404 0.57581 0.00000 0.03866 8 R8 -0.00426 -0.00243 0.00000 0.04978 9 R9 -0.00356 0.00094 0.00177 0.05437 10 R10 -0.06628 -0.17734 0.00000 0.05853 11 R11 -0.00356 0.00094 -0.00740 0.06221 12 R12 -0.00426 -0.00243 0.00000 0.06236 13 R13 0.06528 0.18524 0.00111 0.06745 14 R14 -0.00001 0.01974 -0.00086 0.07023 15 R15 0.00340 -0.00100 0.00000 0.07235 16 R16 0.00407 -0.00109 0.00000 0.07853 17 A1 0.11046 0.10593 -0.00033 0.07916 18 A2 -0.02796 -0.02224 0.00000 0.07929 19 A3 -0.01575 -0.02156 -0.00005 0.07946 20 A4 0.04084 -0.00082 0.00120 0.08854 21 A5 0.00796 0.02525 0.00000 0.09026 22 A6 -0.01424 -0.00371 -0.00056 0.09202 23 A7 -0.00057 -0.04160 0.00000 0.14109 24 A8 -0.01218 0.02196 0.00000 0.15220 25 A9 0.01215 0.01739 0.00186 0.15231 26 A10 -0.10655 -0.09926 -0.00707 0.16057 27 A11 0.03353 0.02659 0.00000 0.18239 28 A12 0.01553 0.02284 0.01008 0.31997 29 A13 -0.04183 -0.02453 -0.00015 0.36020 30 A14 -0.01255 -0.00258 0.00000 0.36022 31 A15 0.01567 0.00182 0.00000 0.36022 32 A16 -0.10655 -0.09926 -0.00015 0.36024 33 A17 -0.01255 -0.00258 0.00006 0.36057 34 A18 -0.04183 -0.02453 0.00000 0.36059 35 A19 0.01553 0.02284 0.00000 0.36059 36 A20 0.03353 0.02659 -0.00017 0.36063 37 A21 0.01567 0.00182 0.00000 0.36361 38 A22 -0.00057 -0.04160 -0.00613 0.38790 39 A23 0.01215 0.01739 0.00000 0.39327 40 A24 -0.01218 0.02196 -0.00069 0.40691 41 A25 0.11046 0.10593 0.00000 0.41436 42 A26 0.00796 0.02525 -0.01364 0.49100 43 A27 0.04084 -0.00082 0.000001000.00000 44 A28 -0.01575 -0.02156 0.000001000.00000 45 A29 -0.02796 -0.02224 0.000001000.00000 46 A30 -0.01424 -0.00371 0.000001000.00000 47 D1 0.05611 0.05970 0.000001000.00000 48 D2 0.05620 0.06441 0.000001000.00000 49 D3 0.16798 0.12055 0.000001000.00000 50 D4 0.16808 0.12525 0.000001000.00000 51 D5 -0.01582 -0.02852 0.000001000.00000 52 D6 -0.01573 -0.02382 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00532 -0.00176 0.000001000.00000 55 D9 0.00094 -0.00222 0.000001000.00000 56 D10 -0.00094 0.00222 0.000001000.00000 57 D11 -0.00626 0.00046 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00532 0.00176 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00626 -0.00046 0.000001000.00000 62 D16 0.06304 0.05303 0.000001000.00000 63 D17 0.17396 0.14029 0.000001000.00000 64 D18 -0.01125 -0.00396 0.000001000.00000 65 D19 0.05878 0.04908 0.000001000.00000 66 D20 0.16970 0.13634 0.000001000.00000 67 D21 -0.01551 -0.00791 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00267 0.00756 0.000001000.00000 70 D24 0.00341 0.00463 0.000001000.00000 71 D25 -0.00341 -0.00463 0.000001000.00000 72 D26 -0.00607 0.00293 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00267 -0.00756 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00607 -0.00293 0.000001000.00000 77 D31 -0.06304 -0.05303 0.000001000.00000 78 D32 -0.05878 -0.04908 0.000001000.00000 79 D33 0.01125 0.00396 0.000001000.00000 80 D34 0.01551 0.00791 0.000001000.00000 81 D35 -0.17396 -0.14029 0.000001000.00000 82 D36 -0.16970 -0.13634 0.000001000.00000 83 D37 -0.05611 -0.05970 0.000001000.00000 84 D38 0.01582 0.02852 0.000001000.00000 85 D39 -0.16798 -0.12055 0.000001000.00000 86 D40 -0.05620 -0.06441 0.000001000.00000 87 D41 0.01573 0.02382 0.000001000.00000 88 D42 -0.16808 -0.12525 0.000001000.00000 RFO step: Lambda0=9.744701597D-06 Lambda=-1.49668908D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.06255833 RMS(Int)= 0.00213764 Iteration 2 RMS(Cart)= 0.00316667 RMS(Int)= 0.00049924 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049922 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60319 -0.00401 0.00000 0.00113 0.00114 2.60433 R2 4.36684 0.00003 0.00000 -0.16243 -0.16235 4.20449 R3 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00012 -0.00012 2.02921 R5 2.59742 -0.00112 0.00000 0.00512 0.00510 2.60252 R6 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R7 4.38076 -0.00129 0.00000 -0.18460 -0.18468 4.19608 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59742 -0.00112 0.00000 0.00512 0.00510 2.60252 R11 2.03050 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60319 -0.00401 0.00000 0.00113 0.00114 2.60433 R14 2.03367 -0.00106 0.00000 0.00142 0.00142 2.03509 R15 2.02932 -0.00012 0.00000 -0.00012 -0.00012 2.02921 R16 2.02635 -0.00006 0.00000 0.00029 0.00029 2.02663 A1 1.67819 0.00415 0.00000 0.05748 0.05677 1.73496 A2 2.11042 -0.00075 0.00000 -0.00246 -0.00401 2.10641 A3 2.08779 0.00015 0.00000 -0.00175 -0.00082 2.08697 A4 1.67883 0.00303 0.00000 0.02615 0.02611 1.70494 A5 1.67069 -0.00616 0.00000 -0.05912 -0.05884 1.61185 A6 2.02797 0.00015 0.00000 -0.00553 -0.00531 2.02266 A7 2.12172 0.00361 0.00000 -0.00403 -0.00453 2.11719 A8 2.05904 -0.00232 0.00000 -0.00351 -0.00370 2.05534 A9 2.06115 -0.00212 0.00000 -0.00382 -0.00400 2.05715 A10 1.67573 0.00429 0.00000 0.06172 0.06098 1.73671 A11 2.11553 -0.00086 0.00000 -0.00479 -0.00492 2.11060 A12 2.08551 -0.00005 0.00000 -0.00126 -0.00032 2.08519 A13 1.73594 0.00093 0.00000 -0.01085 -0.01065 1.72529 A14 1.64992 -0.00579 0.00000 -0.05112 -0.05095 1.59897 A15 2.01221 0.00102 0.00000 0.00472 0.00403 2.01624 A16 1.67573 0.00429 0.00000 0.06172 0.06098 1.73671 A17 1.64992 -0.00579 0.00000 -0.05112 -0.05095 1.59897 A18 1.73594 0.00093 0.00000 -0.01085 -0.01065 1.72529 A19 2.08551 -0.00005 0.00000 -0.00126 -0.00032 2.08519 A20 2.11553 -0.00086 0.00000 -0.00479 -0.00492 2.11060 A21 2.01221 0.00102 0.00000 0.00472 0.00403 2.01624 A22 2.12172 0.00361 0.00000 -0.00403 -0.00453 2.11719 A23 2.06115 -0.00212 0.00000 -0.00382 -0.00400 2.05715 A24 2.05904 -0.00232 0.00000 -0.00351 -0.00370 2.05534 A25 1.67819 0.00415 0.00000 0.05748 0.05677 1.73496 A26 1.67069 -0.00616 0.00000 -0.05912 -0.05884 1.61185 A27 1.67883 0.00303 0.00000 0.02615 0.02611 1.70494 A28 2.08779 0.00015 0.00000 -0.00175 -0.00082 2.08697 A29 2.11042 -0.00075 0.00000 -0.00246 -0.00401 2.10641 A30 2.02797 0.00015 0.00000 -0.00553 -0.00531 2.02266 D1 1.37976 -0.00865 0.00000 -0.11004 -0.11017 1.26958 D2 -1.45128 -0.00517 0.00000 -0.06779 -0.06779 -1.51907 D3 -3.14048 -0.00260 0.00000 -0.04328 -0.04350 3.09921 D4 0.31167 0.00088 0.00000 -0.00102 -0.00112 0.31055 D5 -0.36866 -0.00395 0.00000 -0.07483 -0.07488 -0.44353 D6 3.08349 -0.00047 0.00000 -0.03258 -0.03249 3.05100 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10648 0.00023 0.00000 0.00234 0.00339 -2.10309 D9 2.13118 0.00063 0.00000 0.01383 0.01525 2.14643 D10 -2.13118 -0.00063 0.00000 -0.01383 -0.01525 -2.14643 D11 2.04552 -0.00040 0.00000 -0.01149 -0.01186 2.03367 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10648 -0.00023 0.00000 -0.00234 -0.00339 2.10309 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04552 0.00040 0.00000 0.01149 0.01186 -2.03367 D16 -1.37841 0.00856 0.00000 0.10769 0.10788 -1.27052 D17 3.07397 0.00487 0.00000 0.08158 0.08178 -3.12743 D18 0.34385 0.00433 0.00000 0.08420 0.08422 0.42807 D19 1.45227 0.00504 0.00000 0.06544 0.06551 1.51778 D20 -0.37853 0.00135 0.00000 0.03933 0.03941 -0.33913 D21 -3.10866 0.00081 0.00000 0.04195 0.04185 -3.06682 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10008 -0.00037 0.00000 -0.00042 -0.00132 2.09876 D24 -2.14813 -0.00047 0.00000 -0.00899 -0.00921 -2.15734 D25 2.14813 0.00047 0.00000 0.00899 0.00921 2.15734 D26 -2.03497 0.00010 0.00000 0.00857 0.00789 -2.02708 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10008 0.00037 0.00000 0.00042 0.00132 -2.09876 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03497 -0.00010 0.00000 -0.00857 -0.00789 2.02708 D31 1.37841 -0.00856 0.00000 -0.10769 -0.10788 1.27052 D32 -1.45227 -0.00504 0.00000 -0.06544 -0.06551 -1.51778 D33 -0.34385 -0.00433 0.00000 -0.08420 -0.08422 -0.42807 D34 3.10866 -0.00081 0.00000 -0.04195 -0.04185 3.06682 D35 -3.07397 -0.00487 0.00000 -0.08158 -0.08178 3.12743 D36 0.37853 -0.00135 0.00000 -0.03933 -0.03941 0.33913 D37 -1.37976 0.00865 0.00000 0.11004 0.11017 -1.26958 D38 0.36866 0.00395 0.00000 0.07483 0.07488 0.44353 D39 3.14048 0.00260 0.00000 0.04328 0.04350 -3.09921 D40 1.45128 0.00517 0.00000 0.06779 0.06779 1.51907 D41 -3.08349 0.00047 0.00000 0.03258 0.03249 -3.05100 D42 -0.31167 -0.00088 0.00000 0.00102 0.00112 -0.31055 Item Value Threshold Converged? Maximum Force 0.008646 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.161305 0.001800 NO RMS Displacement 0.062405 0.001200 NO Predicted change in Energy=-8.328598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.673184 -0.659796 0.494297 2 6 0 1.940820 -0.327421 -0.624841 3 6 0 0.855402 0.516487 -0.545137 4 6 0 -0.593780 -0.842603 0.446442 5 6 0 0.194744 -1.964948 0.569884 6 6 0 1.221097 -2.021610 1.487864 7 1 0 3.492827 -1.348178 0.427498 8 1 0 2.012890 -0.975207 -1.482126 9 1 0 0.223249 -2.653590 -0.257593 10 1 0 1.179672 -1.407481 2.367749 11 1 0 1.853526 -2.885568 1.549163 12 1 0 2.689281 0.008279 1.334825 13 1 0 0.281891 0.760899 -1.417907 14 1 0 0.792680 1.221915 0.262319 15 1 0 -0.695998 -0.174215 1.280922 16 1 0 -1.382723 -0.800229 -0.278922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378151 0.000000 3 C 2.401749 1.377195 0.000000 4 C 3.272425 2.799510 2.220469 0.000000 5 C 2.802107 2.675377 2.799510 1.377195 0.000000 6 C 2.224921 2.802107 3.272425 2.401749 1.378151 7 H 1.072449 2.134968 3.373278 4.117806 3.358278 8 H 2.107539 1.076921 2.107813 3.245256 2.914787 9 H 3.246958 2.914787 3.245256 2.107813 1.076921 10 H 2.509867 3.271310 3.505954 2.675003 2.124424 11 H 2.595890 3.358278 4.117806 3.373278 2.134968 12 H 1.073810 2.124424 2.675003 3.505954 3.271310 13 H 3.375379 2.136689 1.072558 2.610329 3.374781 14 H 2.670383 2.122668 1.074033 2.493673 3.257025 15 H 3.493702 3.257025 2.493673 1.074033 2.122668 16 H 4.131341 3.374781 2.610329 1.072558 2.136689 6 7 8 9 10 6 C 0.000000 7 H 2.595890 0.000000 8 H 3.246958 2.444583 0.000000 9 H 2.107539 3.586585 2.742127 0.000000 10 H 1.073810 3.019731 3.962657 3.059405 0.000000 11 H 1.072449 2.511774 3.586585 2.444583 1.819039 12 H 2.509867 1.819039 3.059405 3.962657 2.313055 13 H 4.131341 4.261906 2.452457 3.606730 4.454108 14 H 3.493702 3.731415 3.059304 3.951467 3.390622 15 H 2.670383 4.433145 3.951467 3.059304 2.494048 16 H 3.375379 4.956840 3.606730 2.452457 3.733564 11 12 13 14 15 11 H 0.000000 12 H 3.019731 0.000000 13 H 4.956840 3.733564 0.000000 14 H 4.433145 2.494048 1.815654 0.000000 15 H 3.731415 3.390622 3.019004 2.280985 0.000000 16 H 4.261906 4.454108 2.550559 3.019004 1.815654 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191615 1.200985 1.112461 2 6 0 -0.444508 -0.000647 1.337689 3 6 0 0.191615 -1.200762 1.110235 4 6 0 0.191615 -1.200762 -1.110235 5 6 0 -0.444508 -0.000647 -1.337689 6 6 0 0.191615 1.200985 -1.112461 7 1 0 -0.325636 2.129439 1.255887 8 1 0 -1.520911 0.000112 1.371064 9 1 0 -1.520911 0.000112 -1.371064 10 1 0 1.263415 1.249696 -1.156528 11 1 0 -0.325636 2.129439 -1.255887 12 1 0 1.263415 1.249696 1.156528 13 1 0 -0.313540 -2.132405 1.275279 14 1 0 1.264339 -1.244300 1.140492 15 1 0 1.264339 -1.244300 -1.140492 16 1 0 -0.313540 -2.132405 -1.275279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201072 3.7213146 2.3884878 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5976220556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000370 Ang= 0.04 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598494688 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006399303 -0.007400640 -0.000683664 2 6 0.006736940 0.009636386 0.002482772 3 6 -0.005402894 -0.006810384 0.001143219 4 6 0.005307243 0.003233928 -0.006185017 5 6 -0.005253883 -0.001608995 0.010687297 6 6 0.004566364 0.002883317 -0.008186742 7 1 0.000942554 0.000945639 -0.000535979 8 1 0.002741163 0.003556261 -0.001068283 9 1 -0.003057943 -0.001882327 0.002899660 10 1 -0.000691783 -0.001264446 0.000682916 11 1 -0.000928328 -0.000808935 0.000744141 12 1 0.001305823 0.000608974 -0.000683913 13 1 0.000325310 -0.000313006 -0.000508016 14 1 0.001460517 0.001380566 -0.001316250 15 1 -0.001653911 -0.001540245 0.000814746 16 1 0.000002131 -0.000616094 -0.000286886 ------------------------------------------------------------------- Cartesian Forces: Max 0.010687297 RMS 0.003816779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004847723 RMS 0.001827593 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21951 0.00608 0.01558 0.01669 0.02061 Eigenvalues --- 0.02455 0.03994 0.05168 0.05244 0.05972 Eigenvalues --- 0.06282 0.06563 0.06684 0.06813 0.06893 Eigenvalues --- 0.07992 0.08065 0.08117 0.08118 0.08705 Eigenvalues --- 0.09232 0.09498 0.14926 0.15031 0.15037 Eigenvalues --- 0.16119 0.18680 0.31807 0.36021 0.36022 Eigenvalues --- 0.36022 0.36024 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36361 0.38755 0.39295 0.40653 Eigenvalues --- 0.41451 0.490721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58125 -0.56465 0.18453 0.18453 -0.17672 R10 D17 D35 D20 D36 1 -0.17672 0.13707 -0.13707 0.13425 -0.13425 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06514 0.18453 -0.00092 -0.21951 2 R2 -0.57796 -0.56465 0.00000 0.00608 3 R3 0.00411 -0.00109 0.00000 0.01558 4 R4 0.00344 -0.00101 -0.01026 0.01669 5 R5 -0.06568 -0.17672 0.00000 0.02061 6 R6 0.00000 0.01972 0.00537 0.02455 7 R7 0.57536 0.58125 0.00000 0.03994 8 R8 -0.00422 -0.00242 0.00000 0.05168 9 R9 -0.00353 0.00094 0.00054 0.05244 10 R10 -0.06568 -0.17672 0.00000 0.05972 11 R11 -0.00353 0.00094 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00006 0.06563 13 R13 0.06514 0.18453 -0.00113 0.06684 14 R14 0.00000 0.01972 -0.00079 0.06813 15 R15 0.00344 -0.00101 0.00000 0.06893 16 R16 0.00411 -0.00109 0.00000 0.07992 17 A1 0.10942 0.10491 -0.00009 0.08065 18 A2 -0.03408 -0.02627 -0.00013 0.08117 19 A3 -0.01495 -0.02091 0.00000 0.08118 20 A4 0.04257 0.00053 0.00000 0.08705 21 A5 0.00813 0.02509 0.00062 0.09232 22 A6 -0.01410 -0.00430 0.00028 0.09498 23 A7 -0.00038 -0.03962 0.00000 0.14926 24 A8 -0.01135 0.02131 0.00086 0.15031 25 A9 0.01129 0.01595 0.00000 0.15037 26 A10 -0.10676 -0.09509 -0.00475 0.16119 27 A11 0.03621 0.02743 0.00000 0.18680 28 A12 0.01467 0.02203 0.00643 0.31807 29 A13 -0.04287 -0.02786 -0.00015 0.36021 30 A14 -0.01121 -0.00239 0.00000 0.36022 31 A15 0.01437 0.00165 0.00000 0.36022 32 A16 -0.10676 -0.09509 -0.00012 0.36024 33 A17 -0.01121 -0.00239 0.00016 0.36057 34 A18 -0.04287 -0.02786 0.00000 0.36059 35 A19 0.01467 0.02203 0.00000 0.36059 36 A20 0.03621 0.02743 0.00025 0.36064 37 A21 0.01437 0.00165 0.00000 0.36361 38 A22 -0.00038 -0.03962 -0.00458 0.38755 39 A23 0.01129 0.01595 0.00000 0.39295 40 A24 -0.01135 0.02131 0.00032 0.40653 41 A25 0.10942 0.10491 0.00000 0.41451 42 A26 0.00813 0.02509 -0.00839 0.49072 43 A27 0.04257 0.00053 0.000001000.00000 44 A28 -0.01495 -0.02091 0.000001000.00000 45 A29 -0.03408 -0.02627 0.000001000.00000 46 A30 -0.01410 -0.00430 0.000001000.00000 47 D1 0.05563 0.05866 0.000001000.00000 48 D2 0.05486 0.06250 0.000001000.00000 49 D3 0.16785 0.11967 0.000001000.00000 50 D4 0.16708 0.12352 0.000001000.00000 51 D5 -0.01554 -0.02829 0.000001000.00000 52 D6 -0.01632 -0.02444 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00234 0.00075 0.000001000.00000 55 D9 0.00577 0.00076 0.000001000.00000 56 D10 -0.00577 -0.00076 0.000001000.00000 57 D11 -0.00811 -0.00001 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00234 -0.00075 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00811 0.00001 0.000001000.00000 62 D16 0.06046 0.04870 0.000001000.00000 63 D17 0.17189 0.13707 0.000001000.00000 64 D18 -0.01229 -0.00501 0.000001000.00000 65 D19 0.05683 0.04588 0.000001000.00000 66 D20 0.16826 0.13425 0.000001000.00000 67 D21 -0.01591 -0.00784 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00127 0.00963 0.000001000.00000 70 D24 0.00663 0.00786 0.000001000.00000 71 D25 -0.00663 -0.00786 0.000001000.00000 72 D26 -0.00790 0.00177 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00127 -0.00963 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00790 -0.00177 0.000001000.00000 77 D31 -0.06046 -0.04870 0.000001000.00000 78 D32 -0.05683 -0.04588 0.000001000.00000 79 D33 0.01229 0.00501 0.000001000.00000 80 D34 0.01591 0.00784 0.000001000.00000 81 D35 -0.17189 -0.13707 0.000001000.00000 82 D36 -0.16826 -0.13425 0.000001000.00000 83 D37 -0.05563 -0.05866 0.000001000.00000 84 D38 0.01554 0.02829 0.000001000.00000 85 D39 -0.16785 -0.11967 0.000001000.00000 86 D40 -0.05486 -0.06250 0.000001000.00000 87 D41 0.01632 0.02444 0.000001000.00000 88 D42 -0.16708 -0.12352 0.000001000.00000 RFO step: Lambda0=3.826975324D-06 Lambda=-6.06771333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05282167 RMS(Int)= 0.00222451 Iteration 2 RMS(Cart)= 0.00312432 RMS(Int)= 0.00064098 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00064096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064096 ClnCor: largest displacement from symmetrization is 8.62D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60562 R2 4.20449 0.00157 0.00000 -0.15571 -0.15560 4.04889 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02921 -0.00014 0.00000 -0.00042 -0.00042 2.02879 R5 2.60252 -0.00053 0.00000 0.00711 0.00709 2.60961 R6 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19608 0.00105 0.00000 -0.17157 -0.17168 4.02440 R8 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R9 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R10 2.60252 -0.00053 0.00000 0.00711 0.00709 2.60961 R11 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R12 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R13 2.60433 -0.00209 0.00000 0.00127 0.00129 2.60562 R14 2.03509 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02921 -0.00014 0.00000 -0.00042 -0.00042 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73496 0.00214 0.00000 0.05716 0.05636 1.79132 A2 2.10641 -0.00066 0.00000 -0.00719 -0.00983 2.09657 A3 2.08697 -0.00019 0.00000 -0.00841 -0.00846 2.07851 A4 1.70494 0.00241 0.00000 0.04165 0.04162 1.74655 A5 1.61185 -0.00236 0.00000 -0.02956 -0.02902 1.58283 A6 2.02266 -0.00004 0.00000 -0.01243 -0.01261 2.01005 A7 2.11719 0.00208 0.00000 -0.01008 -0.01058 2.10661 A8 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A9 2.05715 -0.00127 0.00000 -0.00059 -0.00063 2.05652 A10 1.73671 0.00214 0.00000 0.05993 0.05908 1.79579 A11 2.11060 -0.00080 0.00000 -0.01110 -0.01246 2.09814 A12 2.08519 -0.00031 0.00000 -0.00870 -0.00912 2.07607 A13 1.72529 0.00175 0.00000 0.01407 0.01447 1.73976 A14 1.59897 -0.00186 0.00000 -0.01280 -0.01234 1.58664 A15 2.01624 0.00026 0.00000 -0.00567 -0.00611 2.01013 A16 1.73671 0.00214 0.00000 0.05993 0.05908 1.79579 A17 1.59897 -0.00186 0.00000 -0.01280 -0.01234 1.58664 A18 1.72529 0.00175 0.00000 0.01407 0.01447 1.73976 A19 2.08519 -0.00031 0.00000 -0.00870 -0.00912 2.07607 A20 2.11060 -0.00080 0.00000 -0.01110 -0.01246 2.09814 A21 2.01624 0.00026 0.00000 -0.00567 -0.00611 2.01013 A22 2.11719 0.00208 0.00000 -0.01008 -0.01058 2.10661 A23 2.05715 -0.00127 0.00000 -0.00059 -0.00063 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A25 1.73496 0.00214 0.00000 0.05716 0.05636 1.79132 A26 1.61185 -0.00236 0.00000 -0.02956 -0.02902 1.58283 A27 1.70494 0.00241 0.00000 0.04165 0.04162 1.74655 A28 2.08697 -0.00019 0.00000 -0.00841 -0.00846 2.07851 A29 2.10641 -0.00066 0.00000 -0.00719 -0.00983 2.09657 A30 2.02266 -0.00004 0.00000 -0.01243 -0.01261 2.01005 D1 1.26958 -0.00485 0.00000 -0.10911 -0.10922 1.16036 D2 -1.51907 -0.00308 0.00000 -0.07597 -0.07593 -1.59500 D3 3.09921 -0.00075 0.00000 -0.02354 -0.02405 3.07516 D4 0.31055 0.00102 0.00000 0.00960 0.00924 0.31979 D5 -0.44353 -0.00330 0.00000 -0.10637 -0.10618 -0.54971 D6 3.05100 -0.00153 0.00000 -0.07323 -0.07289 2.97811 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10309 0.00039 0.00000 0.00671 0.00756 -2.09553 D9 2.14643 0.00057 0.00000 0.01968 0.02141 2.16784 D10 -2.14643 -0.00057 0.00000 -0.01968 -0.02141 -2.16784 D11 2.03367 -0.00017 0.00000 -0.01297 -0.01385 2.01982 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10309 -0.00039 0.00000 -0.00671 -0.00756 2.09553 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03367 0.00017 0.00000 0.01297 0.01385 -2.01982 D16 -1.27052 0.00485 0.00000 0.10764 0.10782 -1.16270 D17 -3.12743 0.00155 0.00000 0.05403 0.05454 -3.07289 D18 0.42807 0.00386 0.00000 0.12595 0.12572 0.55378 D19 1.51778 0.00308 0.00000 0.07463 0.07468 1.59246 D20 -0.33913 -0.00021 0.00000 0.02102 0.02139 -0.31773 D21 -3.06682 0.00209 0.00000 0.09294 0.09257 -2.97425 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09876 -0.00043 0.00000 -0.00378 -0.00408 2.09468 D24 -2.15734 -0.00033 0.00000 -0.01043 -0.01117 -2.16851 D25 2.15734 0.00033 0.00000 0.01043 0.01117 2.16851 D26 -2.02708 -0.00011 0.00000 0.00665 0.00709 -2.01999 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09876 0.00043 0.00000 0.00378 0.00408 -2.09468 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02708 0.00011 0.00000 -0.00665 -0.00709 2.01999 D31 1.27052 -0.00485 0.00000 -0.10764 -0.10782 1.16270 D32 -1.51778 -0.00308 0.00000 -0.07463 -0.07468 -1.59246 D33 -0.42807 -0.00386 0.00000 -0.12595 -0.12572 -0.55378 D34 3.06682 -0.00209 0.00000 -0.09294 -0.09257 2.97425 D35 3.12743 -0.00155 0.00000 -0.05403 -0.05454 3.07289 D36 0.33913 0.00021 0.00000 -0.02102 -0.02139 0.31773 D37 -1.26958 0.00485 0.00000 0.10911 0.10922 -1.16036 D38 0.44353 0.00330 0.00000 0.10637 0.10618 0.54971 D39 -3.09921 0.00075 0.00000 0.02354 0.02405 -3.07516 D40 1.51907 0.00308 0.00000 0.07597 0.07593 1.59500 D41 -3.05100 0.00153 0.00000 0.07323 0.07289 -2.97811 D42 -0.31055 -0.00102 0.00000 -0.00960 -0.00924 -0.31979 Item Value Threshold Converged? Maximum Force 0.004848 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.185571 0.001800 NO RMS Displacement 0.052592 0.001200 NO Predicted change in Energy=-3.739048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.645727 -0.690353 0.504478 2 6 0 1.963289 -0.295104 -0.626559 3 6 0 0.827503 0.484231 -0.528403 4 6 0 -0.562388 -0.819253 0.422607 5 6 0 0.171251 -1.975735 0.599614 6 6 0 1.247378 -2.001770 1.461275 7 1 0 3.491307 -1.345788 0.421770 8 1 0 2.098145 -0.877007 -1.523420 9 1 0 0.133350 -2.719655 -0.179041 10 1 0 1.234258 -1.373698 2.331878 11 1 0 1.848052 -2.886886 1.546141 12 1 0 2.649465 -0.046471 1.363545 13 1 0 0.266923 0.734823 -1.408251 14 1 0 0.747529 1.186615 0.279353 15 1 0 -0.664554 -0.137682 1.245548 16 1 0 -1.358478 -0.789530 -0.296097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378836 0.000000 3 C 2.398423 1.380945 0.000000 4 C 3.211747 2.784695 2.129622 0.000000 5 C 2.790034 2.745801 2.784695 1.380945 0.000000 6 C 2.142581 2.790034 3.211747 2.398423 1.378836 7 H 1.073052 2.130205 3.368628 4.087748 3.383968 8 H 2.108804 1.077570 2.111294 3.296785 3.070407 9 H 3.301106 3.070407 3.296785 2.111294 1.077570 10 H 2.408027 3.232213 3.434903 2.679675 2.119710 11 H 2.558535 3.383968 4.087748 3.368628 2.130205 12 H 1.073590 2.119710 2.679675 3.434903 3.232213 13 H 3.368734 2.132944 1.072930 2.540659 3.374581 14 H 2.678964 2.119962 1.073410 2.399982 3.230344 15 H 3.436945 3.230344 2.399982 1.073410 2.119962 16 H 4.084656 3.374581 2.540659 1.072930 2.132944 6 7 8 9 10 6 C 0.000000 7 H 2.558535 0.000000 8 H 3.301106 2.438119 0.000000 9 H 2.108804 3.677549 3.010503 0.000000 10 H 1.073590 2.956951 3.982000 3.054229 0.000000 11 H 1.073052 2.517832 3.677549 2.438119 1.812143 12 H 2.408027 1.812143 3.054229 3.982000 2.168412 13 H 4.084656 4.251420 2.442260 3.669089 4.401154 14 H 3.436945 3.736532 3.054945 3.980740 3.317373 15 H 2.678964 4.405600 3.980740 3.054945 2.512635 16 H 3.368734 4.934083 3.669089 2.442260 3.737617 11 12 13 14 15 11 H 0.000000 12 H 2.956951 0.000000 13 H 4.934083 3.737617 0.000000 14 H 4.405600 2.512635 1.811934 0.000000 15 H 3.736532 3.317373 2.944751 2.163625 0.000000 16 H 4.251420 4.401154 2.490475 2.944751 1.811934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183438 1.199086 1.071291 2 6 0 -0.427346 0.000269 1.372900 3 6 0 0.183438 -1.199328 1.064811 4 6 0 0.183438 -1.199328 -1.064811 5 6 0 -0.427346 0.000269 -1.372900 6 6 0 0.183438 1.199086 -1.071291 7 1 0 -0.325443 2.124979 1.258916 8 1 0 -1.496757 0.000888 1.505252 9 1 0 -1.496757 0.000888 -1.505252 10 1 0 1.255413 1.256513 -1.084206 11 1 0 -0.325443 2.124979 -1.258916 12 1 0 1.255413 1.256513 1.084206 13 1 0 -0.325606 -2.126419 1.245237 14 1 0 1.255209 -1.256121 1.081813 15 1 0 1.255209 -1.256121 -1.081813 16 1 0 -0.325606 -2.126419 -1.245237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572985 3.8028495 2.4155982 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6900175068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000522 Ang= 0.06 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602098354 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487891 -0.002187286 -0.001267236 2 6 0.001837308 0.002621903 0.001452740 3 6 -0.003366718 -0.002798624 -0.000715764 4 6 0.001320079 0.001596805 -0.003922628 5 6 -0.000975822 -0.000016341 0.003377578 6 6 0.001081092 -0.001630963 -0.001673124 7 1 0.000748654 0.000333156 -0.000150316 8 1 0.001002261 0.002054977 0.000350160 9 1 -0.001289247 -0.000094074 0.001918087 10 1 -0.001255531 -0.001457656 0.001117743 11 1 -0.000242910 -0.000596765 0.000528145 12 1 0.001630151 0.001248630 -0.000856738 13 1 0.000869592 0.001143639 -0.000784837 14 1 0.001499093 0.001999137 -0.001249540 15 1 -0.002103511 -0.001379501 0.001215483 16 1 -0.001242382 -0.000837037 0.000660246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922628 RMS 0.001583087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004106273 RMS 0.001126283 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21925 0.00603 0.01450 0.01631 0.02079 Eigenvalues --- 0.02521 0.04138 0.04963 0.05253 0.06224 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08190 0.08283 0.08286 0.08680 Eigenvalues --- 0.09690 0.09894 0.14849 0.14872 0.15778 Eigenvalues --- 0.16238 0.19092 0.31532 0.36021 0.36022 Eigenvalues --- 0.36022 0.36024 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36361 0.38691 0.39307 0.40597 Eigenvalues --- 0.41493 0.489491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R1 R13 R5 1 0.58967 -0.56425 0.18366 0.18366 -0.17608 R10 D17 D35 D20 D36 1 -0.17608 0.13251 -0.13251 0.13121 -0.13121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06479 0.18366 -0.00156 -0.21925 2 R2 -0.57936 -0.56425 0.00000 0.00603 3 R3 0.00415 -0.00112 0.00000 0.01450 4 R4 0.00346 -0.00101 0.00298 0.01631 5 R5 -0.06503 -0.17608 0.00000 0.02079 6 R6 0.00000 0.01969 0.00102 0.02521 7 R7 0.57732 0.58967 0.00000 0.04138 8 R8 -0.00420 -0.00243 0.00012 0.04963 9 R9 -0.00351 0.00097 0.00000 0.05253 10 R10 -0.06503 -0.17608 -0.00084 0.06224 11 R11 -0.00351 0.00097 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06479 0.18366 0.00000 0.06601 14 R14 0.00000 0.01969 -0.00015 0.06640 15 R15 0.00346 -0.00101 -0.00364 0.07008 16 R16 0.00415 -0.00112 0.00000 0.07927 17 A1 0.10877 0.10291 0.00064 0.08190 18 A2 -0.04273 -0.03210 -0.00213 0.08283 19 A3 -0.01757 -0.02280 0.00000 0.08286 20 A4 0.04414 0.00104 0.00000 0.08680 21 A5 0.00905 0.02553 0.00076 0.09690 22 A6 -0.01643 -0.00638 0.00169 0.09894 23 A7 -0.00015 -0.03706 -0.00018 0.14849 24 A8 -0.01036 0.02063 0.00000 0.14872 25 A9 0.01025 0.01428 0.00000 0.15778 26 A10 -0.10736 -0.09271 -0.00018 0.16238 27 A11 0.04254 0.03142 0.00000 0.19092 28 A12 0.01815 0.02491 0.00601 0.31532 29 A13 -0.04440 -0.03162 0.00049 0.36021 30 A14 -0.01055 -0.00287 0.00000 0.36022 31 A15 0.01648 0.00438 0.00000 0.36022 32 A16 -0.10736 -0.09271 0.00003 0.36024 33 A17 -0.01055 -0.00287 0.00025 0.36057 34 A18 -0.04440 -0.03162 0.00000 0.36059 35 A19 0.01815 0.02491 0.00000 0.36059 36 A20 0.04254 0.03142 0.00069 0.36064 37 A21 0.01648 0.00438 0.00000 0.36361 38 A22 -0.00015 -0.03706 -0.00531 0.38691 39 A23 0.01025 0.01428 0.00000 0.39307 40 A24 -0.01036 0.02063 0.00215 0.40597 41 A25 0.10877 0.10291 0.00000 0.41493 42 A26 0.00905 0.02553 -0.00268 0.48949 43 A27 0.04414 0.00104 0.000001000.00000 44 A28 -0.01757 -0.02280 0.000001000.00000 45 A29 -0.04273 -0.03210 0.000001000.00000 46 A30 -0.01643 -0.00638 0.000001000.00000 47 D1 0.05507 0.05944 0.000001000.00000 48 D2 0.05364 0.06209 0.000001000.00000 49 D3 0.16649 0.11810 0.000001000.00000 50 D4 0.16506 0.12076 0.000001000.00000 51 D5 -0.01482 -0.02490 0.000001000.00000 52 D6 -0.01626 -0.02225 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00015 0.00202 0.000001000.00000 55 D9 0.01072 0.00324 0.000001000.00000 56 D10 -0.01072 -0.00324 0.000001000.00000 57 D11 -0.01056 -0.00123 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00015 -0.00202 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01056 0.00123 0.000001000.00000 62 D16 0.05780 0.04262 0.000001000.00000 63 D17 0.16882 0.13251 0.000001000.00000 64 D18 -0.01266 -0.00796 0.000001000.00000 65 D19 0.05481 0.04131 0.000001000.00000 66 D20 0.16583 0.13121 0.000001000.00000 67 D21 -0.01565 -0.00926 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00023 0.01108 0.000001000.00000 70 D24 0.01006 0.01182 0.000001000.00000 71 D25 -0.01006 -0.01182 0.000001000.00000 72 D26 -0.01029 -0.00074 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00023 -0.01108 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01029 0.00074 0.000001000.00000 77 D31 -0.05780 -0.04262 0.000001000.00000 78 D32 -0.05481 -0.04131 0.000001000.00000 79 D33 0.01266 0.00796 0.000001000.00000 80 D34 0.01565 0.00926 0.000001000.00000 81 D35 -0.16882 -0.13251 0.000001000.00000 82 D36 -0.16583 -0.13121 0.000001000.00000 83 D37 -0.05507 -0.05944 0.000001000.00000 84 D38 0.01482 0.02490 0.000001000.00000 85 D39 -0.16649 -0.11810 0.000001000.00000 86 D40 -0.05364 -0.06209 0.000001000.00000 87 D41 0.01626 0.02225 0.000001000.00000 88 D42 -0.16506 -0.12076 0.000001000.00000 RFO step: Lambda0=1.113905570D-05 Lambda=-1.05857241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01536770 RMS(Int)= 0.00025971 Iteration 2 RMS(Cart)= 0.00023909 RMS(Int)= 0.00016890 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016890 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R2 4.04889 0.00411 0.00000 -0.03083 -0.03083 4.01807 R3 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R4 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R5 2.60961 0.00151 0.00000 0.00688 0.00688 2.61649 R6 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R7 4.02440 0.00311 0.00000 -0.02278 -0.02279 4.00162 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R10 2.60961 0.00151 0.00000 0.00688 0.00688 2.61649 R11 2.02845 0.00026 0.00000 0.00090 0.00090 2.02935 R12 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R13 2.60562 0.00063 0.00000 0.00599 0.00599 2.61161 R14 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03567 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79132 -0.00025 0.00000 0.01109 0.01099 1.80231 A2 2.09657 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A3 2.07851 -0.00040 0.00000 -0.00741 -0.00775 2.07076 A4 1.74655 0.00109 0.00000 0.01571 0.01579 1.76234 A5 1.58283 0.00075 0.00000 0.01805 0.01812 1.60095 A6 2.01005 -0.00023 0.00000 -0.00960 -0.01002 2.00003 A7 2.10661 0.00300 0.00000 0.00498 0.00491 2.11151 A8 2.05554 -0.00137 0.00000 -0.00103 -0.00100 2.05454 A9 2.05652 -0.00159 0.00000 -0.00267 -0.00264 2.05388 A10 1.79579 -0.00013 0.00000 0.00941 0.00931 1.80510 A11 2.09814 -0.00046 0.00000 -0.00787 -0.00818 2.08996 A12 2.07607 -0.00042 0.00000 -0.00629 -0.00675 2.06932 A13 1.73976 0.00156 0.00000 0.01477 0.01489 1.75466 A14 1.58664 0.00104 0.00000 0.02649 0.02654 1.61318 A15 2.01013 -0.00025 0.00000 -0.00931 -0.00989 2.00025 A16 1.79579 -0.00013 0.00000 0.00941 0.00931 1.80510 A17 1.58664 0.00104 0.00000 0.02649 0.02654 1.61318 A18 1.73976 0.00156 0.00000 0.01477 0.01489 1.75466 A19 2.07607 -0.00042 0.00000 -0.00629 -0.00675 2.06932 A20 2.09814 -0.00046 0.00000 -0.00787 -0.00818 2.08996 A21 2.01013 -0.00025 0.00000 -0.00931 -0.00989 2.00025 A22 2.10661 0.00300 0.00000 0.00498 0.00491 2.11151 A23 2.05652 -0.00159 0.00000 -0.00267 -0.00264 2.05388 A24 2.05554 -0.00137 0.00000 -0.00103 -0.00100 2.05454 A25 1.79132 -0.00025 0.00000 0.01109 0.01099 1.80231 A26 1.58283 0.00075 0.00000 0.01805 0.01812 1.60095 A27 1.74655 0.00109 0.00000 0.01571 0.01579 1.76234 A28 2.07851 -0.00040 0.00000 -0.00741 -0.00775 2.07076 A29 2.09657 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A30 2.01005 -0.00023 0.00000 -0.00960 -0.01002 2.00003 D1 1.16036 -0.00115 0.00000 -0.02269 -0.02276 1.13761 D2 -1.59500 -0.00086 0.00000 -0.02575 -0.02578 -1.62078 D3 3.07516 -0.00002 0.00000 0.00271 0.00258 3.07774 D4 0.31979 0.00027 0.00000 -0.00034 -0.00044 0.31935 D5 -0.54971 -0.00176 0.00000 -0.04839 -0.04829 -0.59800 D6 2.97811 -0.00148 0.00000 -0.05145 -0.05132 2.92680 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09553 0.00025 0.00000 0.00128 0.00128 -2.09424 D9 2.16784 0.00022 0.00000 0.00585 0.00585 2.17369 D10 -2.16784 -0.00022 0.00000 -0.00585 -0.00585 -2.17369 D11 2.01982 0.00003 0.00000 -0.00457 -0.00456 2.01526 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09553 -0.00025 0.00000 -0.00128 -0.00128 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01982 -0.00003 0.00000 0.00457 0.00456 -2.01526 D16 -1.16270 0.00110 0.00000 0.02361 0.02366 -1.13904 D17 -3.07289 -0.00054 0.00000 0.00223 0.00239 -3.07049 D18 0.55378 0.00211 0.00000 0.05861 0.05848 0.61227 D19 1.59246 0.00086 0.00000 0.02701 0.02703 1.61949 D20 -0.31773 -0.00078 0.00000 0.00564 0.00577 -0.31197 D21 -2.97425 0.00188 0.00000 0.06202 0.06186 -2.91239 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09468 -0.00017 0.00000 0.00214 0.00217 2.09685 D24 -2.16851 -0.00007 0.00000 -0.00066 -0.00057 -2.16908 D25 2.16851 0.00007 0.00000 0.00066 0.00057 2.16908 D26 -2.01999 -0.00011 0.00000 0.00279 0.00273 -2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09468 0.00017 0.00000 -0.00214 -0.00217 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01999 0.00011 0.00000 -0.00279 -0.00273 2.01726 D31 1.16270 -0.00110 0.00000 -0.02361 -0.02366 1.13904 D32 -1.59246 -0.00086 0.00000 -0.02701 -0.02703 -1.61949 D33 -0.55378 -0.00211 0.00000 -0.05861 -0.05848 -0.61227 D34 2.97425 -0.00188 0.00000 -0.06202 -0.06186 2.91239 D35 3.07289 0.00054 0.00000 -0.00223 -0.00239 3.07049 D36 0.31773 0.00078 0.00000 -0.00564 -0.00577 0.31197 D37 -1.16036 0.00115 0.00000 0.02269 0.02276 -1.13761 D38 0.54971 0.00176 0.00000 0.04839 0.04829 0.59800 D39 -3.07516 0.00002 0.00000 -0.00271 -0.00258 -3.07774 D40 1.59500 0.00086 0.00000 0.02575 0.02578 1.62078 D41 -2.97811 0.00148 0.00000 0.05145 0.05132 -2.92680 D42 -0.31979 -0.00027 0.00000 0.00034 0.00044 -0.31935 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.056554 0.001800 NO RMS Displacement 0.015392 0.001200 NO Predicted change in Energy=-5.385606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644242 -0.699525 0.508000 2 6 0 1.967976 -0.286404 -0.624223 3 6 0 0.820303 0.482173 -0.528245 4 6 0 -0.561718 -0.813931 0.417380 5 6 0 0.166356 -1.976021 0.608505 6 6 0 1.256539 -2.000957 1.457513 7 1 0 3.498450 -1.343723 0.415661 8 1 0 2.120315 -0.847080 -1.531341 9 1 0 0.108106 -2.734194 -0.154520 10 1 0 1.236265 -1.388774 2.339446 11 1 0 1.843899 -2.895414 1.547761 12 1 0 2.666219 -0.047717 1.361023 13 1 0 0.273988 0.737143 -1.416834 14 1 0 0.751759 1.206124 0.261960 15 1 0 -0.689651 -0.145677 1.248222 16 1 0 -1.364288 -0.799285 -0.295870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 C 2.407689 1.384585 0.000000 4 C 3.209280 2.786139 2.117564 0.000000 5 C 2.789169 2.760482 2.786139 1.384585 0.000000 6 C 2.126269 2.789169 3.209280 2.407689 1.382004 7 H 1.073866 2.131111 3.375993 4.094588 3.397035 8 H 2.110731 1.077231 2.112616 3.315406 3.109889 9 H 3.318252 3.109889 3.315406 2.112616 1.077231 10 H 2.410738 3.245606 3.449221 2.693979 2.117952 11 H 2.558042 3.397035 4.094588 3.375993 2.131111 12 H 1.073772 2.117952 2.693979 3.449221 3.245606 13 H 3.374478 2.132012 1.073806 2.543340 3.387454 14 H 2.696947 2.119468 1.073884 2.414538 3.254049 15 H 3.459699 3.254049 2.414538 1.073884 2.119468 16 H 4.089556 3.387454 2.543340 1.073806 2.132012 6 7 8 9 10 6 C 0.000000 7 H 2.558042 0.000000 8 H 3.318252 2.436540 0.000000 9 H 2.110731 3.708497 3.083151 0.000000 10 H 1.073772 2.969926 4.007240 3.050043 0.000000 11 H 1.073866 2.535140 3.708497 2.436540 1.807194 12 H 2.410738 1.807194 3.050043 4.007240 2.191009 13 H 4.089556 4.252669 2.435528 3.697450 4.422120 14 H 3.459699 3.750954 3.050332 4.014206 3.359195 15 H 2.696947 4.434937 4.014206 3.050332 2.538742 16 H 3.374478 4.944584 3.697450 2.435528 3.749035 11 12 13 14 15 11 H 0.000000 12 H 2.969926 0.000000 13 H 4.944584 3.749035 0.000000 14 H 4.434937 2.538742 1.807362 0.000000 15 H 3.750954 3.359195 2.968248 2.208561 0.000000 16 H 4.252669 4.422120 2.510204 2.968248 1.807362 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180873 1.203661 1.063134 2 6 0 -0.421058 0.000724 1.380241 3 6 0 0.180873 -1.204024 1.058782 4 6 0 0.180873 -1.204024 -1.058782 5 6 0 -0.421058 0.000724 -1.380241 6 6 0 0.180873 1.203661 -1.063134 7 1 0 -0.328203 2.126828 1.267570 8 1 0 -1.486140 0.000603 1.541576 9 1 0 -1.486140 0.000603 -1.541576 10 1 0 1.252258 1.267475 -1.095504 11 1 0 -0.328203 2.126828 -1.267570 12 1 0 1.252258 1.267475 1.095504 13 1 0 -0.333726 -2.125820 1.255102 14 1 0 1.251685 -1.271252 1.104280 15 1 0 1.251685 -1.271252 -1.104280 16 1 0 -0.333726 -2.125820 -1.255102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400030 3.8037187 2.4052087 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3685282045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000257 Ang= 0.03 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602654236 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158094 0.001166853 -0.002962387 2 6 0.000837558 0.001603846 0.001513407 3 6 0.000283703 -0.001560272 -0.001016154 4 6 0.000696263 -0.001173360 -0.001298441 5 6 -0.000275165 0.000560298 0.002274770 6 6 -0.002487484 -0.002252088 -0.000467960 7 1 -0.000074384 -0.000188905 -0.000334995 8 1 0.000042246 0.000585942 0.000649542 9 1 -0.000083257 0.000468241 0.000735416 10 1 0.000055640 0.000268794 0.000372159 11 1 -0.000055361 -0.000171064 -0.000348012 12 1 0.000010421 0.000226386 0.000403099 13 1 0.000558795 0.000346782 -0.000427621 14 1 -0.000271156 0.000206412 0.000433544 15 1 0.000047642 0.000505391 0.000215412 16 1 -0.000443555 -0.000593254 0.000258221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962387 RMS 0.000971339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002825999 RMS 0.000611134 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21891 0.00604 0.01426 0.01690 0.02073 Eigenvalues --- 0.02480 0.04188 0.04876 0.05337 0.06085 Eigenvalues --- 0.06248 0.06481 0.06670 0.06736 0.07136 Eigenvalues --- 0.07904 0.08168 0.08261 0.08279 0.08654 Eigenvalues --- 0.09836 0.10031 0.14878 0.14904 0.15928 Eigenvalues --- 0.16296 0.19192 0.31263 0.36019 0.36022 Eigenvalues --- 0.36022 0.36025 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36361 0.38575 0.39298 0.40583 Eigenvalues --- 0.41529 0.488721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R13 R1 R5 1 0.59831 -0.55750 0.18270 0.18270 -0.17698 R10 D17 D35 D20 D36 1 -0.17698 0.13022 -0.13022 0.12811 -0.12811 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06466 0.18270 -0.00189 -0.21891 2 R2 -0.57962 -0.55750 0.00000 0.00604 3 R3 0.00416 -0.00134 0.00000 0.01426 4 R4 0.00348 -0.00110 -0.00039 0.01690 5 R5 -0.06475 -0.17698 0.00000 0.02073 6 R6 0.00000 0.01960 0.00036 0.02480 7 R7 0.57864 0.59831 0.00000 0.04188 8 R8 -0.00418 -0.00266 -0.00022 0.04876 9 R9 -0.00350 0.00082 0.00000 0.05337 10 R10 -0.06475 -0.17698 -0.00038 0.06085 11 R11 -0.00350 0.00082 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06466 0.18270 0.00000 0.06670 14 R14 0.00000 0.01960 0.00006 0.06736 15 R15 0.00348 -0.00110 0.00016 0.07136 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10827 0.10029 0.00010 0.08168 18 A2 -0.04590 -0.03346 0.00000 0.08261 19 A3 -0.02058 -0.02366 0.00023 0.08279 20 A4 0.04514 -0.00156 0.00000 0.08654 21 A5 0.00959 0.02186 -0.00034 0.09836 22 A6 -0.01867 -0.00585 -0.00012 0.10031 23 A7 -0.00002 -0.03672 -0.00001 0.14878 24 A8 -0.01006 0.02042 0.00000 0.14904 25 A9 0.00997 0.01391 0.00000 0.15928 26 A10 -0.10768 -0.09429 -0.00107 0.16296 27 A11 0.04560 0.03544 0.00000 0.19192 28 A12 0.02175 0.02897 0.00219 0.31263 29 A13 -0.04562 -0.03573 0.00082 0.36019 30 A14 -0.01012 -0.00821 0.00000 0.36022 31 A15 0.01913 0.00885 0.00000 0.36022 32 A16 -0.10768 -0.09429 0.00057 0.36025 33 A17 -0.01012 -0.00821 0.00002 0.36057 34 A18 -0.04562 -0.03573 0.00000 0.36059 35 A19 0.02175 0.02897 0.00000 0.36059 36 A20 0.04560 0.03544 0.00000 0.36064 37 A21 0.01913 0.00885 0.00000 0.36361 38 A22 -0.00002 -0.03672 -0.00149 0.38575 39 A23 0.00997 0.01391 0.00000 0.39298 40 A24 -0.01006 0.02042 0.00033 0.40583 41 A25 0.10827 0.10029 0.00000 0.41529 42 A26 0.00959 0.02186 -0.00439 0.48872 43 A27 0.04514 -0.00156 0.000001000.00000 44 A28 -0.02058 -0.02366 0.000001000.00000 45 A29 -0.04590 -0.03346 0.000001000.00000 46 A30 -0.01867 -0.00585 0.000001000.00000 47 D1 0.05487 0.06356 0.000001000.00000 48 D2 0.05308 0.06705 0.000001000.00000 49 D3 0.16593 0.11664 0.000001000.00000 50 D4 0.16415 0.12013 0.000001000.00000 51 D5 -0.01393 -0.01404 0.000001000.00000 52 D6 -0.01572 -0.01055 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00015 0.00118 0.000001000.00000 55 D9 0.01144 0.00237 0.000001000.00000 56 D10 -0.01144 -0.00237 0.000001000.00000 57 D11 -0.01129 -0.00119 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00015 -0.00118 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01129 0.00119 0.000001000.00000 62 D16 0.05611 0.03636 0.000001000.00000 63 D17 0.16687 0.13022 0.000001000.00000 64 D18 -0.01277 -0.01978 0.000001000.00000 65 D19 0.05365 0.03426 0.000001000.00000 66 D20 0.16442 0.12811 0.000001000.00000 67 D21 -0.01522 -0.02189 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00052 0.01011 0.000001000.00000 70 D24 0.01061 0.01247 0.000001000.00000 71 D25 -0.01061 -0.01247 0.000001000.00000 72 D26 -0.01113 -0.00236 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00052 -0.01011 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01113 0.00236 0.000001000.00000 77 D31 -0.05611 -0.03636 0.000001000.00000 78 D32 -0.05365 -0.03426 0.000001000.00000 79 D33 0.01277 0.01978 0.000001000.00000 80 D34 0.01522 0.02189 0.000001000.00000 81 D35 -0.16687 -0.13022 0.000001000.00000 82 D36 -0.16442 -0.12811 0.000001000.00000 83 D37 -0.05487 -0.06356 0.000001000.00000 84 D38 0.01393 0.01404 0.000001000.00000 85 D39 -0.16593 -0.11664 0.000001000.00000 86 D40 -0.05308 -0.06705 0.000001000.00000 87 D41 0.01572 0.01055 0.000001000.00000 88 D42 -0.16415 -0.12013 0.000001000.00000 RFO step: Lambda0=1.633630245D-05 Lambda=-9.09502883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433687 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61149 R2 4.01807 0.00283 0.00000 -0.00749 -0.00749 4.01058 R3 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R4 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R5 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R6 2.03567 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00162 0.00107 0.00000 0.00481 0.00481 4.00643 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02935 0.00048 0.00000 0.00150 0.00150 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R11 2.02935 0.00048 0.00000 0.00150 0.00150 2.03085 R12 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R13 2.61161 -0.00155 0.00000 -0.00012 -0.00012 2.61149 R14 2.03567 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80231 -0.00002 0.00000 0.00496 0.00495 1.80726 A2 2.09223 -0.00025 0.00000 -0.00360 -0.00362 2.08861 A3 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A4 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A5 1.60095 -0.00051 0.00000 -0.00047 -0.00047 1.60048 A6 2.00003 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11151 0.00126 0.00000 0.00137 0.00136 2.11287 A8 2.05454 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05388 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A10 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A11 2.08996 -0.00044 0.00000 -0.00320 -0.00320 2.08676 A12 2.06932 0.00018 0.00000 0.00179 0.00180 2.07111 A13 1.75466 0.00078 0.00000 0.00344 0.00345 1.75811 A14 1.61318 -0.00067 0.00000 -0.00314 -0.00313 1.61005 A15 2.00025 0.00007 0.00000 -0.00020 -0.00020 2.00005 A16 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A17 1.61318 -0.00067 0.00000 -0.00314 -0.00313 1.61005 A18 1.75466 0.00078 0.00000 0.00344 0.00345 1.75811 A19 2.06932 0.00018 0.00000 0.00179 0.00180 2.07111 A20 2.08996 -0.00044 0.00000 -0.00320 -0.00320 2.08676 A21 2.00025 0.00007 0.00000 -0.00020 -0.00020 2.00005 A22 2.11151 0.00126 0.00000 0.00137 0.00136 2.11287 A23 2.05388 -0.00073 0.00000 -0.00205 -0.00205 2.05182 A24 2.05454 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80231 -0.00002 0.00000 0.00496 0.00495 1.80726 A26 1.60095 -0.00051 0.00000 -0.00047 -0.00047 1.60048 A27 1.76234 0.00050 0.00000 0.00271 0.00273 1.76507 A28 2.07076 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09223 -0.00025 0.00000 -0.00360 -0.00362 2.08861 A30 2.00003 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13761 -0.00100 0.00000 -0.00813 -0.00814 1.12947 D2 -1.62078 -0.00060 0.00000 -0.00159 -0.00159 -1.62236 D3 3.07774 -0.00050 0.00000 -0.00296 -0.00297 3.07477 D4 0.31935 -0.00010 0.00000 0.00359 0.00358 0.32293 D5 -0.59800 -0.00042 0.00000 -0.01061 -0.01061 -0.60861 D6 2.92680 -0.00002 0.00000 -0.00406 -0.00406 2.92274 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00000 0.00000 -0.00100 -0.00100 -2.09524 D9 2.17369 -0.00007 0.00000 -0.00086 -0.00085 2.17283 D10 -2.17369 0.00007 0.00000 0.00086 0.00085 -2.17283 D11 2.01526 0.00007 0.00000 -0.00014 -0.00015 2.01511 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 0.00000 0.00000 0.00100 0.00100 2.09524 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01526 -0.00007 0.00000 0.00014 0.00015 -2.01511 D16 -1.13904 0.00085 0.00000 0.00926 0.00926 -1.12978 D17 -3.07049 -0.00009 0.00000 0.00453 0.00454 -3.06596 D18 0.61227 0.00028 0.00000 0.00780 0.00780 0.62007 D19 1.61949 0.00048 0.00000 0.00285 0.00285 1.62233 D20 -0.31197 -0.00046 0.00000 -0.00188 -0.00187 -0.31384 D21 -2.91239 -0.00010 0.00000 0.00139 0.00139 -2.91100 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 0.00004 0.00000 0.00145 0.00145 2.09830 D24 -2.16908 0.00006 0.00000 0.00100 0.00100 -2.16808 D25 2.16908 -0.00006 0.00000 -0.00100 -0.00100 2.16808 D26 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01680 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09685 -0.00004 0.00000 -0.00145 -0.00145 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01680 D31 1.13904 -0.00085 0.00000 -0.00926 -0.00926 1.12978 D32 -1.61949 -0.00048 0.00000 -0.00285 -0.00285 -1.62233 D33 -0.61227 -0.00028 0.00000 -0.00780 -0.00780 -0.62007 D34 2.91239 0.00010 0.00000 -0.00139 -0.00139 2.91100 D35 3.07049 0.00009 0.00000 -0.00453 -0.00454 3.06596 D36 0.31197 0.00046 0.00000 0.00188 0.00187 0.31384 D37 -1.13761 0.00100 0.00000 0.00813 0.00814 -1.12947 D38 0.59800 0.00042 0.00000 0.01061 0.01061 0.60861 D39 -3.07774 0.00050 0.00000 0.00296 0.00297 -3.07477 D40 1.62078 0.00060 0.00000 0.00159 0.00159 1.62236 D41 -2.92680 0.00002 0.00000 0.00406 0.00406 -2.92274 D42 -0.31935 0.00010 0.00000 -0.00359 -0.00358 -0.32293 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.015228 0.001800 NO RMS Displacement 0.004340 0.001200 NO Predicted change in Energy=-3.737838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642938 -0.700989 0.508526 2 6 0 1.970728 -0.281295 -0.623616 3 6 0 0.821441 0.482391 -0.529135 4 6 0 -0.562242 -0.815272 0.417627 5 6 0 0.163035 -1.976608 0.613268 6 6 0 1.257821 -1.999996 1.456269 7 1 0 3.497560 -1.344249 0.411562 8 1 0 2.125017 -0.839022 -1.531597 9 1 0 0.102216 -2.736070 -0.147528 10 1 0 1.240852 -1.389147 2.340130 11 1 0 1.841798 -2.897075 1.544490 12 1 0 2.667595 -0.051102 1.363904 13 1 0 0.279349 0.736628 -1.420828 14 1 0 0.747393 1.206853 0.261184 15 1 0 -0.691333 -0.142431 1.245609 16 1 0 -1.365411 -0.805881 -0.295428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381939 0.000000 3 C 2.407276 1.383113 0.000000 4 C 3.208504 2.790207 2.120110 0.000000 5 C 2.790715 2.769788 2.790207 1.383113 0.000000 6 C 2.122306 2.790715 3.208504 2.407276 1.381939 7 H 1.074041 2.129009 3.373890 4.094123 3.399944 8 H 2.109359 1.076705 2.109590 3.319849 3.121526 9 H 3.320728 3.121526 3.319849 2.109590 1.076705 10 H 2.407110 3.247129 3.451267 2.697498 2.118691 11 H 2.556921 3.399944 4.094123 3.373890 2.129009 12 H 1.074539 2.118691 2.697498 3.451267 3.247129 13 H 3.372788 2.128961 1.074065 2.548840 3.393040 14 H 2.700764 2.119907 1.074678 2.414251 3.255742 15 H 3.460151 3.255742 2.414251 1.074678 2.119907 16 H 4.089524 3.393040 2.548840 1.074065 2.128961 6 7 8 9 10 6 C 0.000000 7 H 2.556921 0.000000 8 H 3.320728 2.432076 0.000000 9 H 2.109359 3.711887 3.099382 0.000000 10 H 1.074539 2.968858 4.009321 3.049448 0.000000 11 H 1.074041 2.536994 3.711887 2.432076 1.807768 12 H 2.407110 1.807768 3.049448 4.009321 2.186087 13 H 4.089524 4.247891 2.429287 3.703013 4.425857 14 H 3.460151 3.754217 3.049183 4.016210 3.362251 15 H 2.700764 4.436984 4.016210 3.049183 2.546687 16 H 3.372788 4.943496 3.703013 2.429287 3.752195 11 12 13 14 15 11 H 0.000000 12 H 2.968858 0.000000 13 H 4.943496 3.752195 0.000000 14 H 4.436984 2.546687 1.808132 0.000000 15 H 3.754217 3.362251 2.970666 2.204449 0.000000 16 H 4.247891 4.425857 2.520138 2.970666 1.808132 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374612 1.157865 1.061153 2 6 0 -0.374612 -0.185618 1.384894 3 6 0 0.696694 -0.997890 1.060055 4 6 0 0.696694 -0.997890 -1.060055 5 6 0 -0.374612 -0.185618 -1.384894 6 6 0 -0.374612 1.157865 -1.061153 7 1 0 -1.243167 1.754677 1.268497 8 1 0 -1.327214 -0.659627 1.549691 9 1 0 -1.327214 -0.659627 -1.549691 10 1 0 0.555100 1.695687 -1.093043 11 1 0 -1.243167 1.754677 -1.268497 12 1 0 0.555100 1.695687 1.093043 13 1 0 0.642426 -2.051772 1.260069 14 1 0 1.688036 -0.585100 1.102224 15 1 0 1.688036 -0.585100 -1.102224 16 1 0 0.642426 -2.051772 -1.260069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448981 3.7969484 2.4016748 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3375914737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973522 0.000000 0.000000 -0.228595 Ang= -26.43 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703638 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001714191 0.000829983 -0.001318711 2 6 -0.000358473 0.000461417 0.001261880 3 6 0.000212358 0.000211612 -0.001219468 4 6 -0.000848437 -0.000783235 -0.000493637 5 6 0.000313810 0.001091906 0.000801881 6 6 -0.001177895 -0.001882308 0.000660152 7 1 -0.000067390 -0.000147098 -0.000047739 8 1 0.000249569 0.000397154 0.000237025 9 1 -0.000142177 0.000029762 0.000505072 10 1 -0.000027186 -0.000121952 -0.000054633 11 1 0.000079714 -0.000009139 -0.000148392 12 1 0.000061560 -0.000038723 -0.000115356 13 1 0.000262997 0.000324797 -0.000107080 14 1 -0.000258109 -0.000335380 0.000066400 15 1 0.000268424 0.000158420 -0.000293872 16 1 -0.000282957 -0.000187217 0.000266480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882308 RMS 0.000631464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834990 RMS 0.000393732 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 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20912 0.00602 0.01245 0.01420 0.02077 Eigenvalues --- 0.03068 0.04190 0.05045 0.05339 0.06139 Eigenvalues --- 0.06250 0.06486 0.06682 0.06805 0.07130 Eigenvalues --- 0.07894 0.08173 0.08276 0.08285 0.08673 Eigenvalues --- 0.09770 0.10089 0.14849 0.14877 0.15980 Eigenvalues --- 0.16279 0.19236 0.28885 0.36022 0.36022 Eigenvalues --- 0.36023 0.36054 0.36059 0.36059 0.36059 Eigenvalues --- 0.36163 0.36361 0.37873 0.39318 0.40535 Eigenvalues --- 0.41546 0.471211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R1 R13 R5 1 0.61933 -0.52268 0.18216 0.18216 -0.17586 R10 D36 D20 D3 D39 1 -0.17586 -0.13581 0.13581 0.12773 -0.12773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.18216 -0.00099 -0.20912 2 R2 -0.57920 -0.52268 0.00000 0.00602 3 R3 0.00418 -0.00211 -0.00081 0.01245 4 R4 0.00349 -0.00423 0.00000 0.01420 5 R5 -0.06463 -0.17586 0.00000 0.02077 6 R6 0.00000 0.01974 -0.00045 0.03068 7 R7 0.57956 0.61933 0.00000 0.04190 8 R8 -0.00417 -0.00369 -0.00026 0.05045 9 R9 -0.00349 -0.00254 0.00000 0.05339 10 R10 -0.06463 -0.17586 0.00014 0.06139 11 R11 -0.00349 -0.00254 0.00000 0.06250 12 R12 -0.00417 -0.00369 0.00000 0.06486 13 R13 0.06467 0.18216 0.00000 0.06682 14 R14 0.00000 0.01974 -0.00012 0.06805 15 R15 0.00349 -0.00423 0.00003 0.07130 16 R16 0.00418 -0.00211 0.00000 0.07894 17 A1 0.10792 0.08347 0.00017 0.08173 18 A2 -0.04653 -0.02281 0.00000 0.08276 19 A3 -0.02104 -0.02396 0.00022 0.08285 20 A4 0.04561 -0.00967 0.00000 0.08673 21 A5 0.00981 0.01925 -0.00033 0.09770 22 A6 -0.01895 -0.00276 0.00010 0.10089 23 A7 0.00008 -0.03109 0.00000 0.14849 24 A8 -0.00984 0.02068 0.00000 0.14877 25 A9 0.00981 0.01572 0.00000 0.15980 26 A10 -0.10826 -0.10829 0.00028 0.16279 27 A11 0.04608 0.04663 0.00000 0.19236 28 A12 0.02178 0.02663 0.00278 0.28885 29 A13 -0.04588 -0.04497 0.00000 0.36022 30 A14 -0.00941 -0.00649 0.00000 0.36022 31 A15 0.01921 0.01169 0.00002 0.36023 32 A16 -0.10826 -0.10829 0.00004 0.36054 33 A17 -0.00941 -0.00649 0.00000 0.36059 34 A18 -0.04588 -0.04497 0.00000 0.36059 35 A19 0.02178 0.02663 0.00002 0.36059 36 A20 0.04608 0.04663 -0.00026 0.36163 37 A21 0.01921 0.01169 0.00000 0.36361 38 A22 0.00008 -0.03109 -0.00136 0.37873 39 A23 0.00981 0.01572 0.00000 0.39318 40 A24 -0.00984 0.02068 0.00064 0.40535 41 A25 0.10792 0.08347 0.00000 0.41546 42 A26 0.00981 0.01925 -0.00117 0.47121 43 A27 0.04561 -0.00967 0.000001000.00000 44 A28 -0.02104 -0.02396 0.000001000.00000 45 A29 -0.04653 -0.02281 0.000001000.00000 46 A30 -0.01895 -0.00276 0.000001000.00000 47 D1 0.05554 0.09182 0.000001000.00000 48 D2 0.05328 0.07277 0.000001000.00000 49 D3 0.16627 0.12773 0.000001000.00000 50 D4 0.16401 0.10868 0.000001000.00000 51 D5 -0.01326 0.02735 0.000001000.00000 52 D6 -0.01552 0.00829 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00481 0.000001000.00000 55 D9 0.01171 0.00440 0.000001000.00000 56 D10 -0.01171 -0.00440 0.000001000.00000 57 D11 -0.01141 0.00041 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00030 -0.00481 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01141 -0.00041 0.000001000.00000 62 D16 0.05493 0.00615 0.000001000.00000 63 D17 0.16586 0.11569 0.000001000.00000 64 D18 -0.01365 -0.05731 0.000001000.00000 65 D19 0.05298 0.02626 0.000001000.00000 66 D20 0.16390 0.13581 0.000001000.00000 67 D21 -0.01561 -0.03720 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00024 0.00572 0.000001000.00000 70 D24 0.01118 0.01020 0.000001000.00000 71 D25 -0.01118 -0.01020 0.000001000.00000 72 D26 -0.01141 -0.00448 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00024 -0.00572 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01141 0.00448 0.000001000.00000 77 D31 -0.05493 -0.00615 0.000001000.00000 78 D32 -0.05298 -0.02626 0.000001000.00000 79 D33 0.01365 0.05731 0.000001000.00000 80 D34 0.01561 0.03720 0.000001000.00000 81 D35 -0.16586 -0.11569 0.000001000.00000 82 D36 -0.16390 -0.13581 0.000001000.00000 83 D37 -0.05554 -0.09182 0.000001000.00000 84 D38 0.01326 -0.02735 0.000001000.00000 85 D39 -0.16627 -0.12773 0.000001000.00000 86 D40 -0.05328 -0.07277 0.000001000.00000 87 D41 0.01552 -0.00829 0.000001000.00000 88 D42 -0.16401 -0.10868 0.000001000.00000 RFO step: Lambda0=4.641316584D-06 Lambda=-9.97065119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00963328 RMS(Int)= 0.00006381 Iteration 2 RMS(Cart)= 0.00006305 RMS(Int)= 0.00002204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002204 ClnCor: largest displacement from symmetrization is 7.27D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61149 -0.00015 0.00000 0.00369 0.00369 2.61517 R2 4.01058 0.00183 0.00000 -0.01311 -0.01312 3.99746 R3 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R4 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R5 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61346 R6 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R7 4.00643 0.00095 0.00000 0.00652 0.00653 4.01296 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R10 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61346 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03030 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61149 -0.00015 0.00000 0.00369 0.00369 2.61517 R14 2.03468 -0.00037 0.00000 -0.00042 -0.00042 2.03426 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80726 -0.00024 0.00000 0.00500 0.00493 1.81219 A2 2.08861 0.00000 0.00000 -0.00410 -0.00412 2.08450 A3 2.07103 0.00004 0.00000 -0.00018 -0.00021 2.07082 A4 1.76507 0.00030 0.00000 0.00361 0.00366 1.76873 A5 1.60048 -0.00016 0.00000 0.00489 0.00489 1.60537 A6 1.99966 0.00001 0.00000 -0.00268 -0.00272 1.99694 A7 2.11287 0.00139 0.00000 0.00992 0.00989 2.12276 A8 2.05313 -0.00068 0.00000 -0.00508 -0.00506 2.04806 A9 2.05182 -0.00066 0.00000 -0.00368 -0.00368 2.04814 A10 1.80787 -0.00008 0.00000 0.00149 0.00143 1.80930 A11 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A12 2.07111 0.00011 0.00000 0.00238 0.00238 2.07349 A13 1.75811 0.00051 0.00000 0.00822 0.00824 1.76635 A14 1.61005 -0.00044 0.00000 -0.00915 -0.00912 1.60092 A15 2.00005 -0.00001 0.00000 -0.00193 -0.00191 1.99814 A16 1.80787 -0.00008 0.00000 0.00149 0.00143 1.80930 A17 1.61005 -0.00044 0.00000 -0.00915 -0.00912 1.60092 A18 1.75811 0.00051 0.00000 0.00822 0.00824 1.76635 A19 2.07111 0.00011 0.00000 0.00238 0.00238 2.07349 A20 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A21 2.00005 -0.00001 0.00000 -0.00193 -0.00191 1.99814 A22 2.11287 0.00139 0.00000 0.00992 0.00989 2.12276 A23 2.05182 -0.00066 0.00000 -0.00368 -0.00368 2.04814 A24 2.05313 -0.00068 0.00000 -0.00508 -0.00506 2.04806 A25 1.80726 -0.00024 0.00000 0.00500 0.00493 1.81219 A26 1.60048 -0.00016 0.00000 0.00489 0.00489 1.60537 A27 1.76507 0.00030 0.00000 0.00361 0.00366 1.76873 A28 2.07103 0.00004 0.00000 -0.00018 -0.00021 2.07082 A29 2.08861 0.00000 0.00000 -0.00410 -0.00412 2.08450 A30 1.99966 0.00001 0.00000 -0.00268 -0.00272 1.99694 D1 1.12947 -0.00048 0.00000 -0.01129 -0.01132 1.11815 D2 -1.62236 -0.00046 0.00000 -0.01366 -0.01368 -1.63604 D3 3.07477 -0.00027 0.00000 -0.00523 -0.00527 3.06950 D4 0.32293 -0.00025 0.00000 -0.00760 -0.00762 0.31531 D5 -0.60861 -0.00016 0.00000 -0.02002 -0.02002 -0.62863 D6 2.92274 -0.00014 0.00000 -0.02239 -0.02237 2.90037 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00213 -0.00213 -2.09737 D9 2.17283 0.00004 0.00000 -0.00097 -0.00096 2.17187 D10 -2.17283 -0.00004 0.00000 0.00097 0.00096 -2.17187 D11 2.01511 0.00002 0.00000 -0.00116 -0.00117 2.01394 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00005 0.00000 0.00213 0.00213 2.09737 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01511 -0.00002 0.00000 0.00116 0.00117 -2.01394 D16 -1.12978 0.00040 0.00000 0.01309 0.01309 -1.11669 D17 -3.06596 -0.00013 0.00000 0.00229 0.00230 -3.06366 D18 0.62007 -0.00014 0.00000 0.00391 0.00390 0.62397 D19 1.62233 0.00037 0.00000 0.01515 0.01514 1.63747 D20 -0.31384 -0.00016 0.00000 0.00435 0.00435 -0.30949 D21 -2.91100 -0.00017 0.00000 0.00597 0.00595 -2.90504 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00004 0.00000 0.00000 0.00000 2.09830 D24 -2.16808 -0.00008 0.00000 -0.00297 -0.00299 -2.17107 D25 2.16808 0.00008 0.00000 0.00297 0.00299 2.17107 D26 -2.01680 0.00005 0.00000 0.00297 0.00299 -2.01381 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00004 0.00000 0.00000 0.00000 -2.09830 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01680 -0.00005 0.00000 -0.00297 -0.00299 2.01381 D31 1.12978 -0.00040 0.00000 -0.01309 -0.01309 1.11669 D32 -1.62233 -0.00037 0.00000 -0.01515 -0.01514 -1.63747 D33 -0.62007 0.00014 0.00000 -0.00391 -0.00390 -0.62397 D34 2.91100 0.00017 0.00000 -0.00597 -0.00595 2.90504 D35 3.06596 0.00013 0.00000 -0.00229 -0.00230 3.06366 D36 0.31384 0.00016 0.00000 -0.00435 -0.00435 0.30949 D37 -1.12947 0.00048 0.00000 0.01129 0.01132 -1.11815 D38 0.60861 0.00016 0.00000 0.02002 0.02002 0.62863 D39 -3.07477 0.00027 0.00000 0.00523 0.00527 -3.06950 D40 1.62236 0.00046 0.00000 0.01366 0.01368 1.63604 D41 -2.92274 0.00014 0.00000 0.02239 0.02237 -2.90037 D42 -0.32293 0.00025 0.00000 0.00760 0.00762 -0.31531 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.031291 0.001800 NO RMS Displacement 0.009633 0.001200 NO Predicted change in Energy=-4.785118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643655 -0.705192 0.511586 2 6 0 1.972507 -0.274122 -0.619293 3 6 0 0.819356 0.484480 -0.533190 4 6 0 -0.566583 -0.815298 0.415116 5 6 0 0.160088 -1.973867 0.620825 6 6 0 1.263070 -1.999950 1.456229 7 1 0 3.497801 -1.348117 0.405630 8 1 0 2.136845 -0.822463 -1.530959 9 1 0 0.091110 -2.741019 -0.131199 10 1 0 1.249879 -1.397551 2.345788 11 1 0 1.841467 -2.901481 1.538950 12 1 0 2.678944 -0.057327 1.367973 13 1 0 0.285920 0.740005 -1.430021 14 1 0 0.732690 1.206672 0.257533 15 1 0 -0.695494 -0.132725 1.234745 16 1 0 -1.372495 -0.815309 -0.295278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383889 0.000000 3 C 2.415564 1.382986 0.000000 4 C 3.213575 2.794612 2.123567 0.000000 5 C 2.790981 2.777029 2.794612 1.382986 0.000000 6 C 2.115363 2.790981 3.213575 2.415564 1.383889 7 H 1.074311 2.128486 3.378441 4.099172 3.402675 8 H 2.107747 1.076485 2.106994 3.331033 3.140616 9 H 3.327649 3.140616 3.331033 2.106994 1.076485 10 H 2.405467 3.252075 3.466397 2.714046 2.120208 11 H 2.553951 3.402675 4.099172 3.378441 2.128486 12 H 1.074418 2.120208 2.714046 3.466397 3.252075 13 H 3.378957 2.128453 1.074315 2.559348 3.403954 14 H 2.715061 2.121019 1.074391 2.408590 3.252027 15 H 3.464188 3.252027 2.408590 1.074391 2.121019 16 H 4.097879 3.403954 2.559348 1.074315 2.128453 6 7 8 9 10 6 C 0.000000 7 H 2.553951 0.000000 8 H 3.327649 2.424642 0.000000 9 H 2.107747 3.719395 3.134520 0.000000 10 H 1.074418 2.969817 4.018284 3.046820 0.000000 11 H 1.074311 2.537872 3.719395 2.424642 1.806314 12 H 2.405467 1.806314 3.046820 4.018284 2.189646 13 H 4.097879 4.248064 2.424339 3.720540 4.444671 14 H 3.464188 3.767588 3.047580 4.018333 3.377909 15 H 2.715061 4.443910 4.018333 3.047580 2.572679 16 H 3.378957 4.949236 3.720540 2.424339 3.767105 11 12 13 14 15 11 H 0.000000 12 H 2.969817 0.000000 13 H 4.949236 3.767105 0.000000 14 H 4.443910 2.572679 1.806992 0.000000 15 H 3.767588 3.377909 2.970826 2.188296 0.000000 16 H 4.248064 4.444671 2.541059 2.970826 1.806992 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689070 1.007721 1.057682 2 6 0 -0.369883 0.180487 1.388514 3 6 0 -0.369883 -1.163350 1.061783 4 6 0 -0.369883 -1.163350 -1.061783 5 6 0 -0.369883 0.180487 -1.388514 6 6 0 0.689070 1.007721 -1.057682 7 1 0 0.623716 2.059028 1.268936 8 1 0 -1.323910 0.646001 1.567260 9 1 0 -1.323910 0.646001 -1.567260 10 1 0 1.685825 0.608379 -1.094823 11 1 0 0.623716 2.059028 -1.268936 12 1 0 1.685825 0.608379 1.094823 13 1 0 -1.239492 -1.758629 1.270530 14 1 0 0.558039 -1.703931 1.094148 15 1 0 0.558039 -1.703931 -1.094148 16 1 0 -1.239492 -1.758629 -1.270530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292554 3.7952551 2.3913815 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1173309571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897245 0.000000 0.000000 0.441533 Ang= 52.40 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602735039 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425541 0.000864289 -0.000372961 2 6 -0.001372011 0.000289026 -0.000097641 3 6 0.002864475 0.000791475 -0.001006913 4 6 -0.000795021 -0.002640520 0.001497038 5 6 -0.000491028 0.001115240 -0.000700439 6 6 -0.000844884 -0.000327157 0.000496306 7 1 -0.000130558 -0.000004423 -0.000094790 8 1 -0.000066195 -0.000044081 0.000025805 9 1 0.000040455 0.000055940 -0.000047169 10 1 0.000094213 0.000289756 -0.000066669 11 1 -0.000071055 0.000051381 -0.000135503 12 1 -0.000256404 -0.000039064 0.000173235 13 1 0.000107221 -0.000152724 0.000068963 14 1 -0.000107924 -0.000331376 0.000302485 15 1 0.000425081 0.000168494 -0.000062215 16 1 0.000178095 -0.000086256 0.000020468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864475 RMS 0.000743613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846805 RMS 0.000371969 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20989 0.00602 0.01412 0.01570 0.02073 Eigenvalues --- 0.03358 0.04165 0.04941 0.05337 0.06080 Eigenvalues --- 0.06255 0.06489 0.06703 0.06730 0.07118 Eigenvalues --- 0.07875 0.08053 0.08218 0.08292 0.08700 Eigenvalues --- 0.09687 0.10186 0.14887 0.14912 0.16020 Eigenvalues --- 0.16226 0.19324 0.27541 0.36022 0.36022 Eigenvalues --- 0.36023 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36164 0.36361 0.37744 0.39322 0.40469 Eigenvalues --- 0.41589 0.465471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R1 R13 R5 1 0.62431 -0.53207 0.18384 0.18384 -0.17924 R10 D36 D20 D3 D39 1 -0.17924 -0.14015 0.14015 0.12245 -0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18384 0.00146 -0.20989 2 R2 -0.57894 -0.53207 0.00000 0.00602 3 R3 0.00419 -0.00159 0.00000 0.01412 4 R4 0.00351 -0.00399 0.00012 0.01570 5 R5 -0.06443 -0.17924 0.00000 0.02073 6 R6 0.00000 0.01885 0.00009 0.03358 7 R7 0.58100 0.62431 0.00000 0.04165 8 R8 -0.00415 -0.00339 -0.00079 0.04941 9 R9 -0.00347 -0.00298 0.00000 0.05337 10 R10 -0.06443 -0.17924 0.00008 0.06080 11 R11 -0.00347 -0.00298 0.00000 0.06255 12 R12 -0.00415 -0.00339 0.00000 0.06489 13 R13 0.06463 0.18384 0.00000 0.06703 14 R14 0.00000 0.01885 0.00008 0.06730 15 R15 0.00351 -0.00399 0.00005 0.07118 16 R16 0.00419 -0.00159 0.00000 0.07875 17 A1 0.10744 0.09082 0.00008 0.08053 18 A2 -0.04739 -0.02825 -0.00008 0.08218 19 A3 -0.02204 -0.02686 0.00000 0.08292 20 A4 0.04655 -0.00132 0.00000 0.08700 21 A5 0.00975 0.02632 0.00009 0.09687 22 A6 -0.01956 -0.00793 0.00045 0.10186 23 A7 0.00013 -0.02170 0.00012 0.14887 24 A8 -0.00950 0.01660 0.00000 0.14912 25 A9 0.00962 0.01189 0.00000 0.16020 26 A10 -0.10887 -0.10289 0.00144 0.16226 27 A11 0.04686 0.04263 0.00000 0.19324 28 A12 0.02127 0.02642 -0.00028 0.27541 29 A13 -0.04626 -0.03309 0.00000 0.36022 30 A14 -0.00825 -0.00758 0.00000 0.36022 31 A15 0.01908 0.00751 0.00012 0.36023 32 A16 -0.10887 -0.10289 -0.00013 0.36058 33 A17 -0.00825 -0.00758 0.00000 0.36059 34 A18 -0.04626 -0.03309 0.00000 0.36059 35 A19 0.02127 0.02642 -0.00017 0.36062 36 A20 0.04686 0.04263 0.00012 0.36164 37 A21 0.01908 0.00751 0.00000 0.36361 38 A22 0.00013 -0.02170 0.00041 0.37744 39 A23 0.00962 0.01189 0.00000 0.39322 40 A24 -0.00950 0.01660 0.00092 0.40469 41 A25 0.10744 0.09082 0.00000 0.41589 42 A26 0.00975 0.02632 -0.00243 0.46547 43 A27 0.04655 -0.00132 0.000001000.00000 44 A28 -0.02204 -0.02686 0.000001000.00000 45 A29 -0.04739 -0.02825 0.000001000.00000 46 A30 -0.01956 -0.00793 0.000001000.00000 47 D1 0.05577 0.07384 0.000001000.00000 48 D2 0.05301 0.05125 0.000001000.00000 49 D3 0.16651 0.12245 0.000001000.00000 50 D4 0.16374 0.09986 0.000001000.00000 51 D5 -0.01250 -0.00256 0.000001000.00000 52 D6 -0.01527 -0.02515 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00041 0.00344 0.000001000.00000 55 D9 0.01199 0.00550 0.000001000.00000 56 D10 -0.01199 -0.00550 0.000001000.00000 57 D11 -0.01158 -0.00206 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00041 -0.00344 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01158 0.00206 0.000001000.00000 62 D16 0.05285 0.02349 0.000001000.00000 63 D17 0.16451 0.11657 0.000001000.00000 64 D18 -0.01499 -0.03821 0.000001000.00000 65 D19 0.05158 0.04707 0.000001000.00000 66 D20 0.16325 0.14015 0.000001000.00000 67 D21 -0.01626 -0.01463 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00052 0.00716 0.000001000.00000 70 D24 0.01231 0.00889 0.000001000.00000 71 D25 -0.01231 -0.00889 0.000001000.00000 72 D26 -0.01178 -0.00173 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00052 -0.00716 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01178 0.00173 0.000001000.00000 77 D31 -0.05285 -0.02349 0.000001000.00000 78 D32 -0.05158 -0.04707 0.000001000.00000 79 D33 0.01499 0.03821 0.000001000.00000 80 D34 0.01626 0.01463 0.000001000.00000 81 D35 -0.16451 -0.11657 0.000001000.00000 82 D36 -0.16325 -0.14015 0.000001000.00000 83 D37 -0.05577 -0.07384 0.000001000.00000 84 D38 0.01250 0.00256 0.000001000.00000 85 D39 -0.16651 -0.12245 0.000001000.00000 86 D40 -0.05301 -0.05125 0.000001000.00000 87 D41 0.01527 0.02515 0.000001000.00000 88 D42 -0.16374 -0.09986 0.000001000.00000 RFO step: Lambda0=1.016974308D-05 Lambda=-4.49195487D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280891 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 3.74D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61517 -0.00036 0.00000 -0.00254 -0.00254 2.61263 R2 3.99746 0.00050 0.00000 0.01239 0.01239 4.00985 R3 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R4 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R5 2.61346 -0.00185 0.00000 -0.00147 -0.00147 2.61199 R6 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R7 4.01296 0.00174 0.00000 0.00278 0.00278 4.01574 R8 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R9 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61346 -0.00185 0.00000 -0.00147 -0.00147 2.61199 R11 2.03030 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00040 -0.00040 2.02977 R13 2.61517 -0.00036 0.00000 -0.00254 -0.00254 2.61263 R14 2.03426 -0.00001 0.00000 0.00025 0.00025 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81219 0.00017 0.00000 -0.00138 -0.00139 1.81081 A2 2.08450 -0.00007 0.00000 -0.00010 -0.00011 2.08439 A3 2.07082 0.00003 0.00000 0.00144 0.00144 2.07226 A4 1.76873 -0.00010 0.00000 -0.00287 -0.00287 1.76586 A5 1.60537 -0.00018 0.00000 -0.00043 -0.00043 1.60495 A6 1.99694 0.00010 0.00000 0.00126 0.00125 1.99819 A7 2.12276 -0.00056 0.00000 -0.00385 -0.00385 2.11891 A8 2.04806 0.00030 0.00000 0.00190 0.00190 2.04997 A9 2.04814 0.00026 0.00000 0.00211 0.00211 2.05025 A10 1.80930 0.00007 0.00000 0.00041 0.00040 1.80971 A11 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A12 2.07349 0.00000 0.00000 -0.00040 -0.00040 2.07310 A13 1.76635 -0.00003 0.00000 -0.00104 -0.00104 1.76530 A14 1.60092 -0.00025 0.00000 -0.00132 -0.00132 1.59961 A15 1.99814 0.00014 0.00000 0.00133 0.00133 1.99947 A16 1.80930 0.00007 0.00000 0.00041 0.00040 1.80971 A17 1.60092 -0.00025 0.00000 -0.00132 -0.00132 1.59961 A18 1.76635 -0.00003 0.00000 -0.00104 -0.00104 1.76530 A19 2.07349 0.00000 0.00000 -0.00040 -0.00040 2.07310 A20 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A21 1.99814 0.00014 0.00000 0.00133 0.00133 1.99947 A22 2.12276 -0.00056 0.00000 -0.00385 -0.00385 2.11891 A23 2.04814 0.00026 0.00000 0.00211 0.00211 2.05025 A24 2.04806 0.00030 0.00000 0.00190 0.00190 2.04997 A25 1.81219 0.00017 0.00000 -0.00138 -0.00139 1.81081 A26 1.60537 -0.00018 0.00000 -0.00043 -0.00043 1.60495 A27 1.76873 -0.00010 0.00000 -0.00287 -0.00287 1.76586 A28 2.07082 0.00003 0.00000 0.00144 0.00144 2.07226 A29 2.08450 -0.00007 0.00000 -0.00010 -0.00011 2.08439 A30 1.99694 0.00010 0.00000 0.00126 0.00125 1.99819 D1 1.11815 0.00009 0.00000 0.00278 0.00278 1.12092 D2 -1.63604 0.00002 0.00000 0.00182 0.00181 -1.63423 D3 3.06950 0.00005 0.00000 -0.00183 -0.00183 3.06767 D4 0.31531 -0.00002 0.00000 -0.00280 -0.00280 0.31251 D5 -0.62863 0.00019 0.00000 0.00362 0.00362 -0.62501 D6 2.90037 0.00012 0.00000 0.00265 0.00265 2.90302 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09737 -0.00001 0.00000 -0.00112 -0.00112 -2.09849 D9 2.17187 -0.00006 0.00000 -0.00193 -0.00193 2.16994 D10 -2.17187 0.00006 0.00000 0.00193 0.00193 -2.16994 D11 2.01394 0.00005 0.00000 0.00081 0.00081 2.01475 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09737 0.00001 0.00000 0.00112 0.00112 2.09849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01394 -0.00005 0.00000 -0.00081 -0.00081 -2.01475 D16 -1.11669 -0.00004 0.00000 -0.00367 -0.00367 -1.12037 D17 -3.06366 -0.00003 0.00000 -0.00270 -0.00270 -3.06636 D18 0.62397 -0.00029 0.00000 -0.00514 -0.00514 0.61884 D19 1.63747 0.00004 0.00000 -0.00275 -0.00275 1.63472 D20 -0.30949 0.00005 0.00000 -0.00178 -0.00178 -0.31126 D21 -2.90504 -0.00021 0.00000 -0.00421 -0.00421 -2.90926 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00006 0.00000 -0.00074 -0.00074 2.09756 D24 -2.17107 0.00002 0.00000 0.00019 0.00019 -2.17088 D25 2.17107 -0.00002 0.00000 -0.00019 -0.00019 2.17088 D26 -2.01381 -0.00008 0.00000 -0.00093 -0.00093 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00006 0.00000 0.00074 0.00074 -2.09756 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01381 0.00008 0.00000 0.00093 0.00093 2.01474 D31 1.11669 0.00004 0.00000 0.00367 0.00367 1.12037 D32 -1.63747 -0.00004 0.00000 0.00275 0.00275 -1.63472 D33 -0.62397 0.00029 0.00000 0.00514 0.00514 -0.61884 D34 2.90504 0.00021 0.00000 0.00421 0.00421 2.90926 D35 3.06366 0.00003 0.00000 0.00270 0.00270 3.06636 D36 0.30949 -0.00005 0.00000 0.00178 0.00178 0.31126 D37 -1.11815 -0.00009 0.00000 -0.00278 -0.00278 -1.12092 D38 0.62863 -0.00019 0.00000 -0.00362 -0.00362 0.62501 D39 -3.06950 -0.00005 0.00000 0.00183 0.00183 -3.06767 D40 1.63604 -0.00002 0.00000 -0.00182 -0.00181 1.63423 D41 -2.90037 -0.00012 0.00000 -0.00265 -0.00265 -2.90302 D42 -0.31531 0.00002 0.00000 0.00280 0.00280 -0.31251 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.009565 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-1.738599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.643906 -0.701536 0.509623 2 6 0 1.973272 -0.274805 -0.621565 3 6 0 0.821347 0.483923 -0.532690 4 6 0 -0.565552 -0.816755 0.416273 5 6 0 0.159423 -1.975891 0.619532 6 6 0 1.259041 -2.000306 1.457194 7 1 0 3.496660 -1.346404 0.405803 8 1 0 2.136652 -0.824792 -1.532566 9 1 0 0.092005 -2.742327 -0.133550 10 1 0 1.244817 -1.396596 2.346029 11 1 0 1.840030 -2.900045 1.539325 12 1 0 2.677572 -0.052912 1.365690 13 1 0 0.286313 0.740361 -1.428056 14 1 0 0.736074 1.203924 0.260233 15 1 0 -0.691224 -0.134642 1.236838 16 1 0 -1.371575 -0.814460 -0.293673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382547 0.000000 3 C 2.411109 1.382208 0.000000 4 C 3.212882 2.795791 2.125038 0.000000 5 C 2.794408 2.779220 2.795791 1.382208 0.000000 6 C 2.121920 2.794408 3.212882 2.411109 1.382547 7 H 1.074162 2.127092 3.374636 4.096608 3.402805 8 H 2.107851 1.076616 2.107727 3.331658 3.141017 9 H 3.330270 3.141017 3.331658 2.107727 1.076616 10 H 2.411005 3.255100 3.464491 2.708802 2.120013 11 H 2.557332 3.402805 4.096608 3.374636 2.127092 12 H 1.074568 2.120013 2.708802 3.464491 3.255100 13 H 3.375190 2.127633 1.074106 2.559655 3.403930 14 H 2.707913 2.120109 1.074429 2.408676 3.251591 15 H 3.460245 3.251591 2.408676 1.074429 2.120109 16 H 4.096599 3.403930 2.559655 1.074106 2.127633 6 7 8 9 10 6 C 0.000000 7 H 2.557332 0.000000 8 H 3.330270 2.424660 0.000000 9 H 2.107851 3.719029 3.132853 0.000000 10 H 1.074568 2.972842 4.020675 3.047668 0.000000 11 H 1.074162 2.538325 3.719029 2.424660 1.807044 12 H 2.411005 1.807044 3.047668 4.020675 2.195299 13 H 4.096599 4.245463 2.425774 3.720567 4.441737 14 H 3.460245 3.761143 3.048185 4.017809 3.372249 15 H 2.707913 4.438170 4.017809 3.048185 2.563412 16 H 3.375190 4.946912 3.720567 2.425774 3.761970 11 12 13 14 15 11 H 0.000000 12 H 2.972842 0.000000 13 H 4.946912 3.761970 0.000000 14 H 4.438170 2.563412 1.807621 0.000000 15 H 3.761143 3.372249 2.970331 2.186938 0.000000 16 H 4.245463 4.441737 2.540253 2.970331 1.807621 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691145 1.003676 1.060960 2 6 0 -0.371179 0.182157 1.389610 3 6 0 -0.371179 -1.160791 1.062519 4 6 0 -0.371179 -1.160791 -1.062519 5 6 0 -0.371179 0.182157 -1.389610 6 6 0 0.691145 1.003676 -1.060960 7 1 0 0.628886 2.055626 1.269162 8 1 0 -1.324451 0.650249 1.566427 9 1 0 -1.324451 0.650249 -1.566427 10 1 0 1.686538 0.600509 -1.097649 11 1 0 0.628886 2.055626 -1.269162 12 1 0 1.686538 0.600509 1.097649 13 1 0 -1.240910 -1.755911 1.270126 14 1 0 0.557211 -1.700727 1.093469 15 1 0 0.557211 -1.700727 -1.093469 16 1 0 -1.240910 -1.755911 -1.270126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398453 3.7853527 2.3919190 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1409911900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001138 Ang= 0.13 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602755153 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267908 0.000304838 -0.000158430 2 6 -0.001175886 -0.000106100 0.000234412 3 6 0.001325478 0.000975451 -0.001139168 4 6 -0.001247030 -0.001437130 0.000621029 5 6 0.000047251 0.001040997 -0.000602499 6 6 -0.000148112 -0.001023151 0.000810458 7 1 0.000035368 -0.000005404 0.000068668 8 1 -0.000050988 0.000117368 0.000139937 9 1 -0.000019752 0.000146662 0.000118564 10 1 0.000168805 0.000284988 -0.000279965 11 1 0.000049582 0.000007926 0.000058942 12 1 -0.000365877 -0.000216454 0.000085882 13 1 -0.000035131 0.000032134 0.000013766 14 1 -0.000036636 -0.000197540 0.000095170 15 1 0.000207870 0.000031766 -0.000072130 16 1 -0.000022852 0.000043649 0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437130 RMS 0.000557620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155896 RMS 0.000213944 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19025 0.00366 0.00601 0.01414 0.02073 Eigenvalues --- 0.02262 0.03812 0.04172 0.05335 0.06259 Eigenvalues --- 0.06420 0.06485 0.06693 0.06732 0.07251 Eigenvalues --- 0.07879 0.07949 0.08256 0.08292 0.08696 Eigenvalues --- 0.09666 0.10099 0.14874 0.14907 0.15481 Eigenvalues --- 0.16012 0.19293 0.28014 0.36022 0.36022 Eigenvalues --- 0.36022 0.36056 0.36059 0.36059 0.36068 Eigenvalues --- 0.36194 0.36361 0.37934 0.39335 0.39894 Eigenvalues --- 0.41578 0.463181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R13 1 0.66600 -0.47702 -0.18503 -0.18503 0.17075 R1 D36 D20 D39 D3 1 0.17075 -0.13583 0.13583 -0.10581 0.10581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.17075 0.00090 -0.19025 2 R2 -0.57939 -0.47702 0.00074 0.00366 3 R3 0.00418 -0.00330 0.00000 0.00601 4 R4 0.00350 -0.00214 0.00000 0.01414 5 R5 -0.06454 -0.18503 0.00000 0.02073 6 R6 0.00000 0.02321 -0.00034 0.02262 7 R7 0.58013 0.66600 -0.00008 0.03812 8 R8 -0.00417 -0.00564 0.00000 0.04172 9 R9 -0.00348 -0.00288 0.00000 0.05335 10 R10 -0.06454 -0.18503 0.00000 0.06259 11 R11 -0.00348 -0.00288 0.00012 0.06420 12 R12 -0.00417 -0.00564 0.00000 0.06485 13 R13 0.06461 0.17075 0.00000 0.06693 14 R14 0.00000 0.02321 0.00000 0.06732 15 R15 0.00350 -0.00214 0.00012 0.07251 16 R16 0.00418 -0.00330 0.00000 0.07879 17 A1 0.10793 0.08958 0.00013 0.07949 18 A2 -0.04696 -0.03865 -0.00018 0.08256 19 A3 -0.02180 -0.01574 0.00000 0.08292 20 A4 0.04633 -0.02189 0.00000 0.08696 21 A5 0.00940 0.03818 -0.00011 0.09666 22 A6 -0.01935 -0.00166 0.00008 0.10099 23 A7 0.00004 -0.04762 0.00005 0.14874 24 A8 -0.00963 0.02817 0.00000 0.14907 25 A9 0.00968 0.02798 0.00034 0.15481 26 A10 -0.10845 -0.10237 0.00000 0.16012 27 A11 0.04672 0.04336 0.00000 0.19293 28 A12 0.02116 0.02874 0.00117 0.28014 29 A13 -0.04610 -0.03616 -0.00002 0.36022 30 A14 -0.00889 -0.02988 0.00000 0.36022 31 A15 0.01897 0.01693 0.00000 0.36022 32 A16 -0.10845 -0.10237 -0.00002 0.36056 33 A17 -0.00889 -0.02988 0.00000 0.36059 34 A18 -0.04610 -0.03616 0.00000 0.36059 35 A19 0.02116 0.02874 0.00001 0.36068 36 A20 0.04672 0.04336 -0.00009 0.36194 37 A21 0.01897 0.01693 0.00000 0.36361 38 A22 0.00004 -0.04762 -0.00064 0.37934 39 A23 0.00968 0.02798 0.00000 0.39335 40 A24 -0.00963 0.02817 -0.00073 0.39894 41 A25 0.10793 0.08958 0.00000 0.41578 42 A26 0.00940 0.03818 0.00011 0.46318 43 A27 0.04633 -0.02189 0.000001000.00000 44 A28 -0.02180 -0.01574 0.000001000.00000 45 A29 -0.04696 -0.03865 0.000001000.00000 46 A30 -0.01935 -0.00166 0.000001000.00000 47 D1 0.05519 0.08889 0.000001000.00000 48 D2 0.05288 0.05740 0.000001000.00000 49 D3 0.16601 0.10581 0.000001000.00000 50 D4 0.16370 0.07432 0.000001000.00000 51 D5 -0.01323 -0.00491 0.000001000.00000 52 D6 -0.01554 -0.03640 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00028 -0.01143 0.000001000.00000 55 D9 0.01186 -0.01582 0.000001000.00000 56 D10 -0.01186 0.01582 0.000001000.00000 57 D11 -0.01157 0.00438 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00028 0.01143 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01157 -0.00438 0.000001000.00000 62 D16 0.05413 0.00813 0.000001000.00000 63 D17 0.16535 0.10431 0.000001000.00000 64 D18 -0.01416 -0.07894 0.000001000.00000 65 D19 0.05235 0.03966 0.000001000.00000 66 D20 0.16357 0.13583 0.000001000.00000 67 D21 -0.01594 -0.04741 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00047 0.00317 0.000001000.00000 70 D24 0.01210 0.00908 0.000001000.00000 71 D25 -0.01210 -0.00908 0.000001000.00000 72 D26 -0.01163 -0.00592 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00047 -0.00317 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01163 0.00592 0.000001000.00000 77 D31 -0.05413 -0.00813 0.000001000.00000 78 D32 -0.05235 -0.03966 0.000001000.00000 79 D33 0.01416 0.07894 0.000001000.00000 80 D34 0.01594 0.04741 0.000001000.00000 81 D35 -0.16535 -0.10431 0.000001000.00000 82 D36 -0.16357 -0.13583 0.000001000.00000 83 D37 -0.05519 -0.08889 0.000001000.00000 84 D38 0.01323 0.00491 0.000001000.00000 85 D39 -0.16601 -0.10581 0.000001000.00000 86 D40 -0.05288 -0.05740 0.000001000.00000 87 D41 0.01554 0.03640 0.000001000.00000 88 D42 -0.16370 -0.07432 0.000001000.00000 RFO step: Lambda0=4.214112912D-06 Lambda=-1.59632072D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01596727 RMS(Int)= 0.00030200 Iteration 2 RMS(Cart)= 0.00034461 RMS(Int)= 0.00017852 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017852 ClnCor: largest displacement from symmetrization is 4.36D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00050 0.00000 0.00037 0.00037 2.61300 R2 4.00985 0.00032 0.00000 0.05879 0.05879 4.06864 R3 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02968 R4 2.03064 -0.00007 0.00000 -0.00137 -0.00138 2.02926 R5 2.61199 -0.00039 0.00000 0.00512 0.00512 2.61712 R6 2.03451 -0.00019 0.00000 -0.00090 -0.00090 2.03361 R7 4.01574 0.00116 0.00000 0.03094 0.03095 4.04669 R8 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R9 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R10 2.61199 -0.00039 0.00000 0.00512 0.00512 2.61712 R11 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R12 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R13 2.61263 0.00050 0.00000 0.00037 0.00037 2.61300 R14 2.03451 -0.00019 0.00000 -0.00090 -0.00090 2.03361 R15 2.03064 -0.00007 0.00000 -0.00137 -0.00138 2.02926 R16 2.02987 0.00002 0.00000 -0.00020 -0.00020 2.02968 A1 1.81081 -0.00013 0.00000 -0.01972 -0.01985 1.79095 A2 2.08439 0.00010 0.00000 0.00863 0.00793 2.09232 A3 2.07226 0.00001 0.00000 0.01058 0.01010 2.08236 A4 1.76586 0.00003 0.00000 -0.02379 -0.02369 1.74217 A5 1.60495 -0.00019 0.00000 -0.01235 -0.01219 1.59276 A6 1.99819 0.00003 0.00000 0.01075 0.01018 2.00837 A7 2.11891 0.00055 0.00000 0.00236 0.00228 2.12119 A8 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04986 A9 2.05025 -0.00025 0.00000 0.00020 0.00023 2.05048 A10 1.80971 -0.00021 0.00000 -0.01468 -0.01481 1.79490 A11 2.08585 0.00010 0.00000 0.01057 0.01041 2.09627 A12 2.07310 -0.00002 0.00000 -0.00258 -0.00273 2.07037 A13 1.76530 0.00009 0.00000 -0.00954 -0.00940 1.75590 A14 1.59961 -0.00006 0.00000 -0.00454 -0.00456 1.59504 A15 1.99947 0.00001 0.00000 0.00704 0.00692 2.00639 A16 1.80971 -0.00021 0.00000 -0.01468 -0.01481 1.79490 A17 1.59961 -0.00006 0.00000 -0.00454 -0.00456 1.59504 A18 1.76530 0.00009 0.00000 -0.00954 -0.00940 1.75590 A19 2.07310 -0.00002 0.00000 -0.00258 -0.00273 2.07037 A20 2.08585 0.00010 0.00000 0.01057 0.01041 2.09627 A21 1.99947 0.00001 0.00000 0.00704 0.00692 2.00639 A22 2.11891 0.00055 0.00000 0.00236 0.00228 2.12119 A23 2.05025 -0.00025 0.00000 0.00020 0.00023 2.05048 A24 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04986 A25 1.81081 -0.00013 0.00000 -0.01972 -0.01985 1.79095 A26 1.60495 -0.00019 0.00000 -0.01235 -0.01219 1.59276 A27 1.76586 0.00003 0.00000 -0.02379 -0.02369 1.74217 A28 2.07226 0.00001 0.00000 0.01058 0.01010 2.08236 A29 2.08439 0.00010 0.00000 0.00863 0.00793 2.09232 A30 1.99819 0.00003 0.00000 0.01075 0.01018 2.00837 D1 1.12092 0.00006 0.00000 0.03347 0.03343 1.15435 D2 -1.63423 -0.00008 0.00000 0.02639 0.02639 -1.60784 D3 3.06767 0.00006 0.00000 -0.00587 -0.00608 3.06159 D4 0.31251 -0.00008 0.00000 -0.01294 -0.01312 0.29940 D5 -0.62501 0.00035 0.00000 0.05637 0.05654 -0.56848 D6 2.90302 0.00022 0.00000 0.04929 0.04950 2.95251 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00372 -0.00364 -2.10214 D9 2.16994 0.00008 0.00000 -0.00873 -0.00857 2.16137 D10 -2.16994 -0.00008 0.00000 0.00873 0.00857 -2.16137 D11 2.01475 -0.00001 0.00000 0.00501 0.00492 2.01967 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00007 0.00000 0.00372 0.00364 2.10214 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01475 0.00001 0.00000 -0.00501 -0.00492 -2.01967 D16 -1.12037 -0.00002 0.00000 -0.03601 -0.03600 -1.15637 D17 -3.06636 -0.00003 0.00000 -0.01890 -0.01878 -3.08514 D18 0.61884 -0.00022 0.00000 -0.05108 -0.05109 0.56775 D19 1.63472 0.00013 0.00000 -0.02900 -0.02903 1.60569 D20 -0.31126 0.00011 0.00000 -0.01189 -0.01181 -0.32307 D21 -2.90926 -0.00008 0.00000 -0.04408 -0.04411 -2.95337 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09756 -0.00008 0.00000 -0.00662 -0.00662 2.09094 D24 -2.17088 -0.00006 0.00000 -0.00164 -0.00169 -2.17257 D25 2.17088 0.00006 0.00000 0.00164 0.00169 2.17257 D26 -2.01474 -0.00001 0.00000 -0.00498 -0.00493 -2.01967 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09756 0.00008 0.00000 0.00661 0.00662 -2.09094 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00498 0.00493 2.01967 D31 1.12037 0.00002 0.00000 0.03601 0.03600 1.15637 D32 -1.63472 -0.00013 0.00000 0.02900 0.02903 -1.60569 D33 -0.61884 0.00022 0.00000 0.05108 0.05109 -0.56775 D34 2.90926 0.00008 0.00000 0.04408 0.04411 2.95337 D35 3.06636 0.00003 0.00000 0.01890 0.01878 3.08514 D36 0.31126 -0.00011 0.00000 0.01189 0.01181 0.32307 D37 -1.12092 -0.00006 0.00000 -0.03347 -0.03343 -1.15435 D38 0.62501 -0.00035 0.00000 -0.05637 -0.05654 0.56848 D39 -3.06767 -0.00006 0.00000 0.00587 0.00608 -3.06159 D40 1.63423 0.00008 0.00000 -0.02639 -0.02639 1.60784 D41 -2.90302 -0.00022 0.00000 -0.04929 -0.04950 -2.95251 D42 -0.31251 0.00008 0.00000 0.01294 0.01312 -0.29940 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.069575 0.001800 NO RMS Displacement 0.015963 0.001200 NO Predicted change in Energy=-8.305803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.654325 -0.689237 0.506876 2 6 0 1.966505 -0.286953 -0.623188 3 6 0 0.824069 0.491146 -0.537150 4 6 0 -0.573519 -0.819557 0.419127 5 6 0 0.167180 -1.974418 0.607971 6 6 0 1.249157 -2.007048 1.468339 7 1 0 3.493911 -1.352673 0.414423 8 1 0 2.109487 -0.861609 -1.521742 9 1 0 0.123706 -2.723938 -0.163004 10 1 0 1.239278 -1.392569 2.348936 11 1 0 1.849656 -2.894708 1.539478 12 1 0 2.675229 -0.045888 1.366410 13 1 0 0.278458 0.747297 -1.426132 14 1 0 0.745031 1.202435 0.263930 15 1 0 -0.686552 -0.140150 1.243468 16 1 0 -1.377159 -0.805394 -0.293304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382741 0.000000 3 C 2.415187 1.384919 0.000000 4 C 3.231665 2.796750 2.141415 0.000000 5 C 2.801393 2.756966 2.796750 1.384919 0.000000 6 C 2.153029 2.801393 3.231665 2.415187 1.382741 7 H 1.074058 2.131986 3.381303 4.102221 3.389862 8 H 2.107570 1.076138 2.109897 3.311685 3.089753 9 H 3.315536 3.089753 3.311685 2.109897 1.076138 10 H 2.426978 3.253424 3.471350 2.709011 2.125771 11 H 2.564735 3.389862 4.102221 3.381303 2.131986 12 H 1.073840 2.125771 2.709011 3.471350 3.253424 13 H 3.383030 2.136327 1.074055 2.566297 3.399660 14 H 2.698675 2.120673 1.074201 2.418907 3.247256 15 H 3.464899 3.247256 2.418907 1.074201 2.120673 16 H 4.111768 3.399660 2.566297 1.074055 2.136327 6 7 8 9 10 6 C 0.000000 7 H 2.564735 0.000000 8 H 3.315536 2.430331 0.000000 9 H 2.107570 3.684029 3.042657 0.000000 10 H 1.073840 2.971078 4.002666 3.053995 0.000000 11 H 1.074058 2.519364 3.684029 2.430331 1.812237 12 H 2.426978 1.812237 3.053995 4.002666 2.200197 13 H 4.111768 4.258715 2.439341 3.697150 4.444474 14 H 3.464899 3.756004 3.051335 3.998090 3.365349 15 H 2.698675 4.431004 3.998090 3.051335 2.549399 16 H 3.383030 4.952546 3.697150 2.439341 3.764565 11 12 13 14 15 11 H 0.000000 12 H 2.971078 0.000000 13 H 4.952546 3.764565 0.000000 14 H 4.431004 2.549399 1.811395 0.000000 15 H 3.756004 3.365349 2.974151 2.193503 0.000000 16 H 4.258715 4.444474 2.536773 2.974151 1.811395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181733 1.207054 1.076514 2 6 0 -0.421389 -0.000021 1.378483 3 6 0 0.181733 -1.208126 1.070708 4 6 0 0.181733 -1.208126 -1.070708 5 6 0 -0.421389 -0.000021 -1.378483 6 6 0 0.181733 1.207054 -1.076514 7 1 0 -0.341226 2.127143 1.259682 8 1 0 -1.488005 0.000420 1.521329 9 1 0 -1.488005 0.000420 -1.521329 10 1 0 1.252836 1.279969 -1.100098 11 1 0 -0.341226 2.127143 -1.259682 12 1 0 1.252836 1.279969 1.100098 13 1 0 -0.329938 -2.131549 1.268386 14 1 0 1.253868 -1.269428 1.096752 15 1 0 1.253868 -1.269428 -1.096752 16 1 0 -0.329938 -2.131549 -1.268386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156631 3.7716670 2.3869201 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8016670771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973982 0.000000 0.000000 -0.226625 Ang= -26.20 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602524931 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346680 -0.000556470 -0.003940470 2 6 0.001182020 0.002439576 0.003372350 3 6 0.000282107 -0.003589146 0.001374661 4 6 0.003710561 -0.000373831 -0.000971203 5 6 0.000191727 0.001510848 0.004049942 6 6 -0.002199853 -0.000418771 -0.004040934 7 1 0.000280611 0.001004127 -0.000289675 8 1 0.000759659 0.000821012 -0.000398662 9 1 -0.000775805 -0.000618996 0.000651954 10 1 -0.000702872 -0.000439076 0.000276882 11 1 -0.000929523 -0.000130775 0.000538340 12 1 0.000408088 0.000602819 -0.000483274 13 1 0.000735463 -0.000097532 -0.000006406 14 1 0.000400947 0.000972005 -0.000793236 15 1 -0.001179562 -0.000510247 0.000288201 16 1 0.000183113 -0.000615544 0.000371531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049942 RMS 0.001588320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004441698 RMS 0.000953957 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17542 0.00603 0.01385 0.01448 0.01767 Eigenvalues --- 0.02070 0.04121 0.04708 0.05299 0.06275 Eigenvalues --- 0.06419 0.06445 0.06611 0.06681 0.07031 Eigenvalues --- 0.07917 0.08040 0.08149 0.08260 0.08665 Eigenvalues --- 0.09483 0.09865 0.14854 0.14940 0.14970 Eigenvalues --- 0.15753 0.19167 0.25905 0.36014 0.36022 Eigenvalues --- 0.36022 0.36056 0.36059 0.36059 0.36094 Eigenvalues --- 0.36214 0.36361 0.37482 0.39321 0.39850 Eigenvalues --- 0.41556 0.476671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.67236 -0.48013 -0.18547 -0.18547 0.16860 R13 D36 D20 D35 D17 1 0.16860 -0.13600 0.13600 -0.10653 0.10653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.16860 -0.00192 -0.17542 2 R2 -0.58124 -0.48013 0.00000 0.00603 3 R3 0.00413 -0.00253 -0.00110 0.01385 4 R4 0.00344 -0.00060 0.00000 0.01448 5 R5 -0.06499 -0.18547 -0.00193 0.01767 6 R6 -0.00001 0.02216 0.00000 0.02070 7 R7 0.57708 0.67236 0.00000 0.04121 8 R8 -0.00422 -0.00511 -0.00038 0.04708 9 R9 -0.00354 -0.00314 0.00000 0.05299 10 R10 -0.06499 -0.18547 0.00000 0.06275 11 R11 -0.00354 -0.00314 0.00000 0.06419 12 R12 -0.00422 -0.00511 0.00002 0.06445 13 R13 0.06452 0.16860 0.00000 0.06611 14 R14 -0.00001 0.02216 0.00101 0.06681 15 R15 0.00344 -0.00060 -0.00151 0.07031 16 R16 0.00413 -0.00253 0.00000 0.07917 17 A1 0.10948 0.09788 0.00018 0.08040 18 A2 -0.04240 -0.04363 0.00083 0.08149 19 A3 -0.01835 -0.00893 0.00000 0.08260 20 A4 0.04518 -0.02405 0.00000 0.08665 21 A5 0.00723 0.03830 0.00060 0.09483 22 A6 -0.01675 -0.00016 0.00081 0.09865 23 A7 -0.00037 -0.03943 0.00243 0.14854 24 A8 -0.01015 0.02304 0.00000 0.14940 25 A9 0.00996 0.02450 0.00136 0.14970 26 A10 -0.10638 -0.09744 0.00000 0.15753 27 A11 0.04442 0.04047 0.00000 0.19167 28 A12 0.01938 0.02530 0.00086 0.25905 29 A13 -0.04540 -0.02130 -0.00001 0.36014 30 A14 -0.01121 -0.04468 0.00000 0.36022 31 A15 0.01776 0.01518 0.00000 0.36022 32 A16 -0.10638 -0.09744 -0.00001 0.36056 33 A17 -0.01121 -0.04468 0.00000 0.36059 34 A18 -0.04540 -0.02130 0.00000 0.36059 35 A19 0.01938 0.02530 -0.00053 0.36094 36 A20 0.04442 0.04047 -0.00020 0.36214 37 A21 0.01776 0.01518 0.00000 0.36361 38 A22 -0.00037 -0.03943 -0.00022 0.37482 39 A23 0.00996 0.02450 0.00000 0.39321 40 A24 -0.01015 0.02304 0.00048 0.39850 41 A25 0.10948 0.09788 0.00000 0.41556 42 A26 0.00723 0.03830 -0.00756 0.47667 43 A27 0.04518 -0.02405 0.000001000.00000 44 A28 -0.01835 -0.00893 0.000001000.00000 45 A29 -0.04240 -0.04363 0.000001000.00000 46 A30 -0.01675 -0.00016 0.000001000.00000 47 D1 0.05226 0.06988 0.000001000.00000 48 D2 0.05184 0.04010 0.000001000.00000 49 D3 0.16463 0.08834 0.000001000.00000 50 D4 0.16421 0.05857 0.000001000.00000 51 D5 -0.01654 -0.03180 0.000001000.00000 52 D6 -0.01696 -0.06157 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00014 -0.01654 0.000001000.00000 55 D9 0.01062 -0.02155 0.000001000.00000 56 D10 -0.01062 0.02155 0.000001000.00000 57 D11 -0.01076 0.00501 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00014 0.01654 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01076 -0.00501 0.000001000.00000 62 D16 0.05827 0.03002 0.000001000.00000 63 D17 0.16925 0.10653 0.000001000.00000 64 D18 -0.01137 -0.07206 0.000001000.00000 65 D19 0.05452 0.05949 0.000001000.00000 66 D20 0.16550 0.13600 0.000001000.00000 67 D21 -0.01512 -0.04259 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00015 -0.00154 0.000001000.00000 70 D24 0.01056 0.00170 0.000001000.00000 71 D25 -0.01056 -0.00170 0.000001000.00000 72 D26 -0.01041 -0.00324 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00015 0.00154 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01041 0.00324 0.000001000.00000 77 D31 -0.05827 -0.03002 0.000001000.00000 78 D32 -0.05452 -0.05949 0.000001000.00000 79 D33 0.01137 0.07206 0.000001000.00000 80 D34 0.01512 0.04259 0.000001000.00000 81 D35 -0.16925 -0.10653 0.000001000.00000 82 D36 -0.16550 -0.13600 0.000001000.00000 83 D37 -0.05226 -0.06988 0.000001000.00000 84 D38 0.01654 0.03180 0.000001000.00000 85 D39 -0.16463 -0.08834 0.000001000.00000 86 D40 -0.05184 -0.04010 0.000001000.00000 87 D41 0.01696 0.06157 0.000001000.00000 88 D42 -0.16421 -0.05857 0.000001000.00000 RFO step: Lambda0=2.107588518D-05 Lambda=-5.35118099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01355772 RMS(Int)= 0.00016927 Iteration 2 RMS(Cart)= 0.00018797 RMS(Int)= 0.00007644 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007644 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00444 0.00000 -0.00347 -0.00347 2.60953 R2 4.06864 0.00248 0.00000 -0.02574 -0.02574 4.04289 R3 2.02968 -0.00038 0.00000 -0.00022 -0.00022 2.02946 R4 2.02926 -0.00002 0.00000 0.00080 0.00080 2.03007 R5 2.61712 -0.00263 0.00000 -0.00651 -0.00651 2.61060 R6 2.03361 0.00000 0.00000 0.00078 0.00078 2.03439 R7 4.04669 0.00013 0.00000 -0.01002 -0.01002 4.03667 R8 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02935 R9 2.02995 0.00002 0.00000 0.00043 0.00043 2.03038 R10 2.61712 -0.00263 0.00000 -0.00651 -0.00651 2.61060 R11 2.02995 0.00002 0.00000 0.00043 0.00043 2.03038 R12 2.02967 -0.00039 0.00000 -0.00033 -0.00033 2.02935 R13 2.61300 -0.00444 0.00000 -0.00347 -0.00347 2.60953 R14 2.03361 0.00000 0.00000 0.00078 0.00078 2.03439 R15 2.02926 -0.00002 0.00000 0.00080 0.00080 2.03007 R16 2.02968 -0.00038 0.00000 -0.00022 -0.00022 2.02946 A1 1.79095 0.00035 0.00000 0.01259 0.01251 1.80347 A2 2.09232 -0.00023 0.00000 -0.00581 -0.00608 2.08623 A3 2.08236 -0.00037 0.00000 -0.00567 -0.00586 2.07650 A4 1.74217 0.00098 0.00000 0.01505 0.01511 1.75728 A5 1.59276 -0.00015 0.00000 0.00784 0.00790 1.60066 A6 2.00837 0.00004 0.00000 -0.00533 -0.00557 2.00280 A7 2.12119 -0.00020 0.00000 0.00018 0.00014 2.12133 A8 2.04986 0.00000 0.00000 0.00021 0.00023 2.05009 A9 2.05048 0.00010 0.00000 0.00080 0.00082 2.05129 A10 1.79490 0.00066 0.00000 0.00977 0.00969 1.80459 A11 2.09627 -0.00066 0.00000 -0.00826 -0.00836 2.08790 A12 2.07037 0.00012 0.00000 0.00247 0.00241 2.07278 A13 1.75590 0.00054 0.00000 0.01005 0.01013 1.76603 A14 1.59504 -0.00001 0.00000 0.00142 0.00141 1.59646 A15 2.00639 -0.00004 0.00000 -0.00465 -0.00472 2.00167 A16 1.79490 0.00066 0.00000 0.00977 0.00969 1.80459 A17 1.59504 -0.00001 0.00000 0.00142 0.00141 1.59646 A18 1.75590 0.00054 0.00000 0.01005 0.01013 1.76603 A19 2.07037 0.00012 0.00000 0.00247 0.00241 2.07278 A20 2.09627 -0.00066 0.00000 -0.00826 -0.00836 2.08790 A21 2.00639 -0.00004 0.00000 -0.00465 -0.00472 2.00167 A22 2.12119 -0.00020 0.00000 0.00018 0.00014 2.12133 A23 2.05048 0.00010 0.00000 0.00080 0.00082 2.05129 A24 2.04986 0.00000 0.00000 0.00021 0.00023 2.05009 A25 1.79095 0.00035 0.00000 0.01259 0.01251 1.80347 A26 1.59276 -0.00015 0.00000 0.00784 0.00790 1.60066 A27 1.74217 0.00098 0.00000 0.01505 0.01511 1.75728 A28 2.08236 -0.00037 0.00000 -0.00567 -0.00586 2.07650 A29 2.09232 -0.00023 0.00000 -0.00581 -0.00608 2.08623 A30 2.00837 0.00004 0.00000 -0.00533 -0.00557 2.00280 D1 1.15435 -0.00102 0.00000 -0.02230 -0.02232 1.13203 D2 -1.60784 -0.00076 0.00000 -0.02600 -0.02600 -1.63384 D3 3.06159 0.00033 0.00000 0.00237 0.00227 3.06386 D4 0.29940 0.00059 0.00000 -0.00133 -0.00141 0.29799 D5 -0.56848 -0.00094 0.00000 -0.03743 -0.03736 -0.60584 D6 2.95251 -0.00068 0.00000 -0.04113 -0.04104 2.91148 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10214 0.00037 0.00000 0.00177 0.00180 -2.10034 D9 2.16137 0.00026 0.00000 0.00400 0.00406 2.16544 D10 -2.16137 -0.00026 0.00000 -0.00400 -0.00406 -2.16544 D11 2.01967 0.00011 0.00000 -0.00223 -0.00227 2.01741 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10214 -0.00037 0.00000 -0.00177 -0.00180 2.10034 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01967 -0.00011 0.00000 0.00223 0.00227 -2.01741 D16 -1.15637 0.00086 0.00000 0.02377 0.02377 -1.13260 D17 -3.08514 0.00003 0.00000 0.00819 0.00825 -3.07688 D18 0.56775 0.00128 0.00000 0.03196 0.03195 0.59970 D19 1.60569 0.00058 0.00000 0.02735 0.02733 1.63302 D20 -0.32307 -0.00025 0.00000 0.01176 0.01181 -0.31126 D21 -2.95337 0.00099 0.00000 0.03554 0.03551 -2.91786 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09094 0.00023 0.00000 0.00451 0.00448 2.09543 D24 -2.17257 0.00025 0.00000 0.00123 0.00118 -2.17139 D25 2.17257 -0.00025 0.00000 -0.00123 -0.00118 2.17139 D26 -2.01967 -0.00002 0.00000 0.00327 0.00330 -2.01637 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09094 -0.00023 0.00000 -0.00451 -0.00448 -2.09543 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01967 0.00002 0.00000 -0.00327 -0.00330 2.01637 D31 1.15637 -0.00086 0.00000 -0.02377 -0.02377 1.13260 D32 -1.60569 -0.00058 0.00000 -0.02735 -0.02733 -1.63302 D33 -0.56775 -0.00128 0.00000 -0.03196 -0.03195 -0.59970 D34 2.95337 -0.00099 0.00000 -0.03554 -0.03551 2.91786 D35 3.08514 -0.00003 0.00000 -0.00819 -0.00825 3.07688 D36 0.32307 0.00025 0.00000 -0.01176 -0.01181 0.31126 D37 -1.15435 0.00102 0.00000 0.02230 0.02232 -1.13203 D38 0.56848 0.00094 0.00000 0.03743 0.03736 0.60584 D39 -3.06159 -0.00033 0.00000 -0.00237 -0.00227 -3.06386 D40 1.60784 0.00076 0.00000 0.02600 0.02600 1.63384 D41 -2.95251 0.00068 0.00000 0.04113 0.04104 -2.91148 D42 -0.29940 -0.00059 0.00000 0.00133 0.00141 -0.29799 Item Value Threshold Converged? Maximum Force 0.004442 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.059744 0.001800 NO RMS Displacement 0.013559 0.001200 NO Predicted change in Energy=-2.622084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648910 -0.694690 0.506742 2 6 0 1.972337 -0.276701 -0.622167 3 6 0 0.824679 0.487388 -0.535473 4 6 0 -0.569449 -0.820070 0.418437 5 6 0 0.160448 -1.975949 0.617589 6 6 0 1.252634 -2.004163 1.462121 7 1 0 3.496071 -1.346866 0.405075 8 1 0 2.134265 -0.829994 -1.531346 9 1 0 0.096520 -2.741058 -0.137051 10 1 0 1.240882 -1.397346 2.348508 11 1 0 1.839888 -2.900088 1.538291 12 1 0 2.679033 -0.048601 1.364476 13 1 0 0.289770 0.745332 -1.430214 14 1 0 0.739589 1.203953 0.260577 15 1 0 -0.690526 -0.137255 1.239110 16 1 0 -1.376292 -0.817155 -0.290238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380906 0.000000 3 C 2.410672 1.381473 0.000000 4 C 3.222011 2.799783 2.136114 0.000000 5 C 2.801134 2.776216 2.799783 1.381473 0.000000 6 C 2.139405 2.801134 3.222011 2.410672 1.380906 7 H 1.073942 2.126557 3.374234 4.099530 3.401071 8 H 2.106411 1.076550 2.107670 3.333440 3.134818 9 H 3.334185 3.134818 3.333440 2.107670 1.076550 10 H 2.422472 3.258186 3.470272 2.708453 2.120896 11 H 2.565617 3.401071 4.099530 3.374234 2.126557 12 H 1.074265 2.120896 2.708453 3.470272 3.258186 13 H 3.375056 2.128033 1.073883 2.570263 3.408165 14 H 2.703877 2.119255 1.074430 2.415609 3.251866 15 H 3.463947 3.251866 2.415609 1.074430 2.119255 16 H 4.105171 3.408165 2.570263 1.073883 2.128033 6 7 8 9 10 6 C 0.000000 7 H 2.565617 0.000000 8 H 3.334185 2.423097 0.000000 9 H 2.106411 3.714111 3.122279 0.000000 10 H 1.074265 2.977475 4.021602 3.048463 0.000000 11 H 1.073942 2.537641 3.714111 2.423097 1.809279 12 H 2.422472 1.809279 3.048463 4.021602 2.203568 13 H 4.105171 4.245697 2.427765 3.723510 4.446844 14 H 3.463947 3.758424 3.048450 4.016809 3.373055 15 H 2.703877 4.436932 4.016809 3.048450 2.559087 16 H 3.375056 4.950149 3.723510 2.427765 3.761542 11 12 13 14 15 11 H 0.000000 12 H 2.977475 0.000000 13 H 4.950149 3.761542 0.000000 14 H 4.436932 2.559087 1.808714 0.000000 15 H 3.758424 3.373055 2.977453 2.191253 0.000000 16 H 4.245697 4.446844 2.552778 2.977453 1.808714 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179024 1.205113 1.069703 2 6 0 -0.415065 -0.000116 1.388108 3 6 0 0.179024 -1.205558 1.068057 4 6 0 0.179024 -1.205558 -1.068057 5 6 0 -0.415065 -0.000116 -1.388108 6 6 0 0.179024 1.205113 -1.069703 7 1 0 -0.343679 2.121892 1.268820 8 1 0 -1.477619 0.000542 1.561140 9 1 0 -1.477619 0.000542 -1.561140 10 1 0 1.250061 1.281902 -1.101784 11 1 0 -0.343679 2.121892 -1.268820 12 1 0 1.250061 1.281902 1.101784 13 1 0 -0.337374 -2.123793 1.276389 14 1 0 1.250710 -1.277178 1.095627 15 1 0 1.250710 -1.277178 -1.095627 16 1 0 -0.337374 -2.123793 -1.276389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389894 3.7649980 2.3850407 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9498142326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000251 Ang= 0.03 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786397 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605162 -0.000462060 -0.000442160 2 6 0.000255894 0.000073377 0.000251565 3 6 -0.000391320 0.000299245 -0.000118422 4 6 -0.000366062 0.000322933 -0.000135705 5 6 0.000125911 -0.000048525 0.000340504 6 6 0.000201050 -0.000841050 -0.000165653 7 1 0.000284244 0.000310544 0.000123996 8 1 -0.000071562 0.000165899 0.000090939 9 1 -0.000090133 0.000148482 0.000103646 10 1 0.000145623 0.000239360 -0.000206627 11 1 -0.000133730 -0.000081446 0.000409988 12 1 -0.000290108 -0.000169283 0.000091515 13 1 -0.000160172 -0.000041290 0.000002350 14 1 0.000005878 0.000046790 -0.000162642 15 1 -0.000131315 -0.000081874 -0.000068770 16 1 0.000010636 0.000118898 -0.000114523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841050 RMS 0.000256323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591286 RMS 0.000185782 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17129 0.00600 0.01425 0.01524 0.01689 Eigenvalues --- 0.02066 0.04147 0.04631 0.05329 0.06282 Eigenvalues --- 0.06468 0.06472 0.06650 0.06730 0.07217 Eigenvalues --- 0.07884 0.08038 0.08278 0.08403 0.08687 Eigenvalues --- 0.09573 0.09918 0.14511 0.14957 0.14960 Eigenvalues --- 0.15913 0.19248 0.25636 0.36016 0.36022 Eigenvalues --- 0.36022 0.36057 0.36059 0.36059 0.36093 Eigenvalues --- 0.36228 0.36361 0.37429 0.39345 0.39865 Eigenvalues --- 0.41578 0.482911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.65501 -0.50001 -0.18080 -0.18080 0.17213 R13 D36 D20 D35 D17 1 0.17213 -0.13505 0.13505 -0.11219 0.11219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17213 -0.00043 -0.17129 2 R2 -0.58041 -0.50001 0.00000 0.00600 3 R3 0.00415 -0.00224 0.00000 0.01425 4 R4 0.00347 -0.00071 -0.00023 0.01524 5 R5 -0.06475 -0.18080 -0.00002 0.01689 6 R6 0.00000 0.02194 0.00000 0.02066 7 R7 0.57867 0.65501 0.00000 0.04147 8 R8 -0.00419 -0.00476 0.00004 0.04631 9 R9 -0.00351 -0.00420 0.00000 0.05329 10 R10 -0.06475 -0.18080 0.00000 0.06282 11 R11 -0.00351 -0.00420 0.00000 0.06468 12 R12 -0.00419 -0.00476 0.00015 0.06472 13 R13 0.06454 0.17213 0.00000 0.06650 14 R14 0.00000 0.02194 0.00008 0.06730 15 R15 0.00347 -0.00071 -0.00012 0.07217 16 R16 0.00415 -0.00224 0.00000 0.07884 17 A1 0.10889 0.09760 0.00012 0.08038 18 A2 -0.04533 -0.04077 0.00000 0.08278 19 A3 -0.02057 -0.01529 -0.00044 0.08403 20 A4 0.04601 -0.01785 0.00000 0.08687 21 A5 0.00827 0.03815 0.00002 0.09573 22 A6 -0.01841 -0.00404 0.00004 0.09918 23 A7 -0.00018 -0.04169 0.00063 0.14511 24 A8 -0.00988 0.02406 -0.00008 0.14957 25 A9 0.00983 0.02337 0.00000 0.14960 26 A10 -0.10756 -0.09769 0.00000 0.15913 27 A11 0.04626 0.04400 0.00000 0.19248 28 A12 0.02057 0.02552 0.00103 0.25636 29 A13 -0.04595 -0.03053 -0.00004 0.36016 30 A14 -0.00987 -0.03563 0.00000 0.36022 31 A15 0.01863 0.01542 0.00000 0.36022 32 A16 -0.10756 -0.09769 0.00006 0.36057 33 A17 -0.00987 -0.03563 0.00000 0.36059 34 A18 -0.04595 -0.03053 0.00000 0.36059 35 A19 0.02057 0.02552 0.00004 0.36093 36 A20 0.04626 0.04400 -0.00007 0.36228 37 A21 0.01863 0.01542 0.00000 0.36361 38 A22 -0.00018 -0.04169 -0.00051 0.37429 39 A23 0.00983 0.02337 0.00000 0.39345 40 A24 -0.00988 0.02406 0.00024 0.39865 41 A25 0.10889 0.09760 0.00000 0.41578 42 A26 0.00827 0.03815 0.00086 0.48291 43 A27 0.04601 -0.01785 0.000001000.00000 44 A28 -0.02057 -0.01529 0.000001000.00000 45 A29 -0.04533 -0.04077 0.000001000.00000 46 A30 -0.01841 -0.00404 0.000001000.00000 47 D1 0.05353 0.07248 0.000001000.00000 48 D2 0.05218 0.04977 0.000001000.00000 49 D3 0.16512 0.09912 0.000001000.00000 50 D4 0.16377 0.07641 0.000001000.00000 51 D5 -0.01496 -0.02655 0.000001000.00000 52 D6 -0.01631 -0.04926 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00015 -0.01213 0.000001000.00000 55 D9 0.01149 -0.01430 0.000001000.00000 56 D10 -0.01149 0.01430 0.000001000.00000 57 D11 -0.01134 0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00015 0.01213 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01134 -0.00218 0.000001000.00000 62 D16 0.05613 0.02642 0.000001000.00000 63 D17 0.16698 0.11219 0.000001000.00000 64 D18 -0.01278 -0.06557 0.000001000.00000 65 D19 0.05343 0.04928 0.000001000.00000 66 D20 0.16429 0.13505 0.000001000.00000 67 D21 -0.01548 -0.04272 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00054 -0.00012 0.000001000.00000 70 D24 0.01175 0.00372 0.000001000.00000 71 D25 -0.01175 -0.00372 0.000001000.00000 72 D26 -0.01120 -0.00384 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00054 0.00012 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01120 0.00384 0.000001000.00000 77 D31 -0.05613 -0.02642 0.000001000.00000 78 D32 -0.05343 -0.04928 0.000001000.00000 79 D33 0.01278 0.06557 0.000001000.00000 80 D34 0.01548 0.04272 0.000001000.00000 81 D35 -0.16698 -0.11219 0.000001000.00000 82 D36 -0.16429 -0.13505 0.000001000.00000 83 D37 -0.05353 -0.07248 0.000001000.00000 84 D38 0.01496 0.02655 0.000001000.00000 85 D39 -0.16512 -0.09912 0.000001000.00000 86 D40 -0.05218 -0.04977 0.000001000.00000 87 D41 0.01631 0.04926 0.000001000.00000 88 D42 -0.16377 -0.07641 0.000001000.00000 RFO step: Lambda0=1.080065959D-06 Lambda=-1.61136550D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243241 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 ClnCor: largest displacement from symmetrization is 3.92D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60953 0.00030 0.00000 0.00181 0.00181 2.61134 R2 4.04289 0.00042 0.00000 -0.00331 -0.00331 4.03958 R3 2.02946 0.00002 0.00000 0.00014 0.00014 2.02960 R4 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R5 2.61060 0.00059 0.00000 0.00106 0.00106 2.61167 R6 2.03439 -0.00017 0.00000 -0.00011 -0.00011 2.03427 R7 4.03667 -0.00006 0.00000 -0.00101 -0.00101 4.03567 R8 2.02935 0.00007 0.00000 0.00025 0.00025 2.02960 R9 2.03038 -0.00009 0.00000 -0.00017 -0.00017 2.03021 R10 2.61060 0.00059 0.00000 0.00106 0.00106 2.61167 R11 2.03038 -0.00009 0.00000 -0.00017 -0.00017 2.03021 R12 2.02935 0.00007 0.00000 0.00025 0.00025 2.02960 R13 2.60953 0.00030 0.00000 0.00181 0.00181 2.61134 R14 2.03439 -0.00017 0.00000 -0.00011 -0.00011 2.03427 R15 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R16 2.02946 0.00002 0.00000 0.00014 0.00014 2.02960 A1 1.80347 -0.00007 0.00000 0.00146 0.00146 1.80493 A2 2.08623 0.00011 0.00000 0.00053 0.00052 2.08675 A3 2.07650 -0.00005 0.00000 -0.00075 -0.00075 2.07575 A4 1.75728 0.00030 0.00000 0.00275 0.00275 1.76003 A5 1.60066 -0.00027 0.00000 -0.00194 -0.00194 1.59872 A6 2.00280 -0.00005 0.00000 -0.00106 -0.00106 2.00174 A7 2.12133 0.00048 0.00000 0.00122 0.00122 2.12254 A8 2.05009 -0.00020 0.00000 -0.00011 -0.00011 2.04998 A9 2.05129 -0.00027 0.00000 -0.00075 -0.00075 2.05054 A10 1.80459 -0.00001 0.00000 0.00108 0.00108 1.80567 A11 2.08790 0.00004 0.00000 0.00010 0.00010 2.08801 A12 2.07278 0.00002 0.00000 0.00072 0.00072 2.07350 A13 1.76603 0.00000 0.00000 -0.00040 -0.00039 1.76564 A14 1.59646 -0.00004 0.00000 -0.00131 -0.00131 1.59515 A15 2.00167 -0.00004 0.00000 -0.00056 -0.00056 2.00111 A16 1.80459 -0.00001 0.00000 0.00108 0.00108 1.80567 A17 1.59646 -0.00004 0.00000 -0.00131 -0.00131 1.59515 A18 1.76603 0.00000 0.00000 -0.00040 -0.00039 1.76564 A19 2.07278 0.00002 0.00000 0.00072 0.00072 2.07350 A20 2.08790 0.00004 0.00000 0.00010 0.00010 2.08801 A21 2.00167 -0.00004 0.00000 -0.00056 -0.00056 2.00111 A22 2.12133 0.00048 0.00000 0.00122 0.00122 2.12254 A23 2.05129 -0.00027 0.00000 -0.00075 -0.00075 2.05054 A24 2.05009 -0.00020 0.00000 -0.00011 -0.00011 2.04998 A25 1.80347 -0.00007 0.00000 0.00146 0.00146 1.80493 A26 1.60066 -0.00027 0.00000 -0.00194 -0.00194 1.59872 A27 1.75728 0.00030 0.00000 0.00275 0.00275 1.76003 A28 2.07650 -0.00005 0.00000 -0.00075 -0.00075 2.07575 A29 2.08623 0.00011 0.00000 0.00053 0.00052 2.08675 A30 2.00280 -0.00005 0.00000 -0.00106 -0.00106 2.00174 D1 1.13203 -0.00020 0.00000 -0.00322 -0.00322 1.12881 D2 -1.63384 -0.00017 0.00000 -0.00413 -0.00413 -1.63797 D3 3.06386 0.00017 0.00000 0.00145 0.00145 3.06531 D4 0.29799 0.00020 0.00000 0.00055 0.00055 0.29853 D5 -0.60584 0.00018 0.00000 -0.00154 -0.00154 -0.60737 D6 2.91148 0.00021 0.00000 -0.00244 -0.00244 2.90904 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10034 0.00014 0.00000 0.00110 0.00110 -2.09924 D9 2.16544 0.00022 0.00000 0.00228 0.00229 2.16773 D10 -2.16544 -0.00022 0.00000 -0.00228 -0.00229 -2.16773 D11 2.01741 -0.00007 0.00000 -0.00118 -0.00119 2.01622 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10034 -0.00014 0.00000 -0.00110 -0.00110 2.09924 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01741 0.00007 0.00000 0.00118 0.00119 -2.01622 D16 -1.13260 0.00016 0.00000 0.00342 0.00342 -1.12918 D17 -3.07688 0.00014 0.00000 0.00311 0.00311 -3.07378 D18 0.59970 0.00012 0.00000 0.00274 0.00274 0.60244 D19 1.63302 0.00015 0.00000 0.00446 0.00446 1.63748 D20 -0.31126 0.00013 0.00000 0.00414 0.00414 -0.30712 D21 -2.91786 0.00011 0.00000 0.00378 0.00378 -2.91408 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09543 0.00001 0.00000 0.00055 0.00055 2.09598 D24 -2.17139 -0.00005 0.00000 -0.00038 -0.00038 -2.17177 D25 2.17139 0.00005 0.00000 0.00038 0.00038 2.17177 D26 -2.01637 0.00005 0.00000 0.00093 0.00093 -2.01544 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09543 -0.00001 0.00000 -0.00055 -0.00055 -2.09598 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01637 -0.00005 0.00000 -0.00093 -0.00093 2.01544 D31 1.13260 -0.00016 0.00000 -0.00342 -0.00342 1.12918 D32 -1.63302 -0.00015 0.00000 -0.00446 -0.00446 -1.63748 D33 -0.59970 -0.00012 0.00000 -0.00274 -0.00274 -0.60244 D34 2.91786 -0.00011 0.00000 -0.00378 -0.00378 2.91408 D35 3.07688 -0.00014 0.00000 -0.00311 -0.00311 3.07378 D36 0.31126 -0.00013 0.00000 -0.00414 -0.00414 0.30712 D37 -1.13203 0.00020 0.00000 0.00322 0.00322 -1.12881 D38 0.60584 -0.00018 0.00000 0.00154 0.00154 0.60737 D39 -3.06386 -0.00017 0.00000 -0.00145 -0.00145 -3.06531 D40 1.63384 0.00017 0.00000 0.00413 0.00413 1.63797 D41 -2.91148 -0.00021 0.00000 0.00244 0.00244 -2.90904 D42 -0.29799 -0.00020 0.00000 -0.00055 -0.00055 -0.29853 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.009422 0.001800 NO RMS Displacement 0.002432 0.001200 NO Predicted change in Energy=-7.520399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649406 -0.696394 0.507092 2 6 0 1.973131 -0.275293 -0.622009 3 6 0 0.823920 0.487530 -0.535793 4 6 0 -0.569861 -0.819603 0.417878 5 6 0 0.159533 -1.976144 0.618916 6 6 0 1.254273 -2.004795 1.461690 7 1 0 3.498375 -1.346232 0.404748 8 1 0 2.137426 -0.825008 -1.532860 9 1 0 0.092121 -2.743161 -0.133394 10 1 0 1.244315 -1.396945 2.347443 11 1 0 1.839531 -2.901949 1.539785 12 1 0 2.678601 -0.051825 1.366056 13 1 0 0.288879 0.744767 -1.430821 14 1 0 0.736681 1.203929 0.260052 15 1 0 -0.691244 -0.135225 1.237086 16 1 0 -1.376327 -0.816917 -0.291431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.412817 1.382034 0.000000 4 C 3.222860 2.800795 2.135582 0.000000 5 C 2.801738 2.778836 2.800795 1.382034 0.000000 6 C 2.137655 2.801738 3.222860 2.412817 1.381862 7 H 1.074017 2.127794 3.376390 4.102201 3.404486 8 H 2.107148 1.076490 2.107652 3.336887 3.141229 9 H 3.337542 3.141229 3.336887 2.107652 1.076490 10 H 2.419080 3.256827 3.470019 2.710678 2.121327 11 H 2.566481 3.404486 4.102201 3.376390 2.127794 12 H 1.074309 2.121327 2.710678 3.470019 3.256827 13 H 3.377061 2.128710 1.074018 2.569509 3.409033 14 H 2.707540 2.120126 1.074341 2.413845 3.251884 15 H 3.465219 3.251884 2.413845 1.074341 2.120126 16 H 4.105934 3.409033 2.569509 1.074018 2.128710 6 7 8 9 10 6 C 0.000000 7 H 2.566481 0.000000 8 H 3.337542 2.424497 0.000000 9 H 2.107148 3.720695 3.133862 0.000000 10 H 1.074309 2.976142 4.022625 3.048672 0.000000 11 H 1.074017 2.541717 3.720695 2.424497 1.808765 12 H 2.419080 1.808765 3.048672 4.022625 2.197645 13 H 4.105934 4.247641 2.427289 3.726617 4.446917 14 H 3.465219 3.761809 3.048476 4.018679 3.373343 15 H 2.707540 4.439845 4.018679 3.048476 2.563438 16 H 3.377061 4.952531 3.726617 2.427289 3.764021 11 12 13 14 15 11 H 0.000000 12 H 2.976142 0.000000 13 H 4.952531 3.764021 0.000000 14 H 4.439845 2.563438 1.808427 0.000000 15 H 3.761809 3.373343 2.975358 2.187899 0.000000 16 H 4.247641 4.446917 2.551466 2.975358 1.808427 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178552 1.206304 1.068827 2 6 0 -0.414110 -0.000143 1.389418 3 6 0 0.178552 -1.206512 1.067791 4 6 0 0.178552 -1.206512 -1.067791 5 6 0 -0.414110 -0.000143 -1.389418 6 6 0 0.178552 1.206304 -1.068827 7 1 0 -0.343058 2.123157 1.270858 8 1 0 -1.475864 0.000122 1.566931 9 1 0 -1.475864 0.000122 -1.566931 10 1 0 1.249673 1.283370 -1.098823 11 1 0 -0.343058 2.123157 -1.270858 12 1 0 1.249673 1.283370 1.098823 13 1 0 -0.338760 -2.124479 1.275733 14 1 0 1.250052 -1.280064 1.093949 15 1 0 1.250052 -1.280064 -1.093949 16 1 0 -0.338760 -2.124479 -1.275733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340397 3.7647183 2.3826219 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8762541741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794758 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089914 -0.000056871 -0.000657387 2 6 0.000054768 0.000151889 0.000496642 3 6 0.000254774 0.000030882 -0.000100650 4 6 -0.000045608 -0.000250826 0.000104882 5 6 0.000176253 0.000265821 0.000413518 6 6 -0.000324435 -0.000445461 -0.000373875 7 1 0.000156537 0.000254251 0.000011441 8 1 -0.000109654 0.000014193 0.000111316 9 1 0.000037306 0.000152017 0.000010761 10 1 0.000049418 0.000166241 -0.000185508 11 1 -0.000173277 -0.000055060 0.000237111 12 1 -0.000233629 -0.000099209 0.000008163 13 1 0.000000284 -0.000062502 0.000025356 14 1 0.000075442 0.000037873 -0.000092240 15 1 -0.000072851 -0.000101201 0.000009227 16 1 0.000064757 -0.000002037 -0.000018758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657387 RMS 0.000203179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474788 RMS 0.000117367 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16799 0.00600 0.01418 0.01423 0.01786 Eigenvalues --- 0.02064 0.04142 0.04982 0.05321 0.06285 Eigenvalues --- 0.06376 0.06466 0.06654 0.06851 0.07207 Eigenvalues --- 0.07879 0.07917 0.08191 0.08286 0.08698 Eigenvalues --- 0.09576 0.09894 0.13444 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24692 0.36016 0.36022 Eigenvalues --- 0.36022 0.36056 0.36059 0.36059 0.36100 Eigenvalues --- 0.36235 0.36361 0.37230 0.39347 0.39849 Eigenvalues --- 0.41586 0.495011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.66052 -0.49534 -0.18322 -0.18322 0.16745 R13 D36 D20 D35 D17 1 0.16745 -0.12578 0.12578 -0.10700 0.10700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.16745 -0.00014 -0.16799 2 R2 -0.58021 -0.49534 0.00000 0.00600 3 R3 0.00416 -0.00259 -0.00018 0.01418 4 R4 0.00348 -0.00146 0.00000 0.01423 5 R5 -0.06468 -0.18322 -0.00009 0.01786 6 R6 0.00000 0.02115 0.00000 0.02064 7 R7 0.57911 0.66052 0.00000 0.04142 8 R8 -0.00419 -0.00536 0.00013 0.04982 9 R9 -0.00350 -0.00482 0.00000 0.05321 10 R10 -0.06468 -0.18322 0.00000 0.06285 11 R11 -0.00350 -0.00482 0.00009 0.06376 12 R12 -0.00419 -0.00536 0.00000 0.06466 13 R13 0.06456 0.16745 0.00000 0.06654 14 R14 0.00000 0.02115 0.00014 0.06851 15 R15 0.00348 -0.00146 0.00000 0.07207 16 R16 0.00416 -0.00259 0.00000 0.07879 17 A1 0.10862 0.09392 0.00013 0.07917 18 A2 -0.04571 -0.04076 -0.00008 0.08191 19 A3 -0.02059 -0.01566 0.00000 0.08286 20 A4 0.04607 -0.02029 0.00000 0.08698 21 A5 0.00849 0.04250 -0.00003 0.09576 22 A6 -0.01847 -0.00286 0.00008 0.09894 23 A7 -0.00011 -0.04170 0.00044 0.13444 24 A8 -0.00982 0.02296 0.00000 0.14967 25 A9 0.00979 0.02318 0.00002 0.14969 26 A10 -0.10777 -0.10153 0.00000 0.15932 27 A11 0.04628 0.04496 0.00000 0.19265 28 A12 0.02050 0.02297 0.00049 0.24692 29 A13 -0.04600 -0.03112 0.00000 0.36016 30 A14 -0.00950 -0.02928 0.00000 0.36022 31 A15 0.01856 0.01612 0.00000 0.36022 32 A16 -0.10777 -0.10153 -0.00001 0.36056 33 A17 -0.00950 -0.02928 0.00000 0.36059 34 A18 -0.04600 -0.03112 0.00000 0.36059 35 A19 0.02050 0.02297 -0.00004 0.36100 36 A20 0.04628 0.04496 -0.00010 0.36235 37 A21 0.01856 0.01612 0.00000 0.36361 38 A22 -0.00011 -0.04170 -0.00030 0.37230 39 A23 0.00979 0.02318 0.00000 0.39347 40 A24 -0.00982 0.02296 0.00011 0.39849 41 A25 0.10862 0.09392 0.00000 0.41586 42 A26 0.00849 0.04250 -0.00073 0.49501 43 A27 0.04607 -0.02029 0.000001000.00000 44 A28 -0.02059 -0.01566 0.000001000.00000 45 A29 -0.04571 -0.04076 0.000001000.00000 46 A30 -0.01847 -0.00286 0.000001000.00000 47 D1 0.05382 0.08046 0.000001000.00000 48 D2 0.05224 0.06163 0.000001000.00000 49 D3 0.16538 0.10160 0.000001000.00000 50 D4 0.16380 0.08277 0.000001000.00000 51 D5 -0.01460 -0.02127 0.000001000.00000 52 D6 -0.01618 -0.04010 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00034 -0.01222 0.000001000.00000 55 D9 0.01173 -0.01639 0.000001000.00000 56 D10 -0.01173 0.01639 0.000001000.00000 57 D11 -0.01139 0.00417 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00034 0.01222 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01139 -0.00417 0.000001000.00000 62 D16 0.05547 0.01823 0.000001000.00000 63 D17 0.16656 0.10700 0.000001000.00000 64 D18 -0.01324 -0.06943 0.000001000.00000 65 D19 0.05304 0.03702 0.000001000.00000 66 D20 0.16413 0.12578 0.000001000.00000 67 D21 -0.01567 -0.05065 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00061 -0.00152 0.000001000.00000 70 D24 0.01191 0.00452 0.000001000.00000 71 D25 -0.01191 -0.00452 0.000001000.00000 72 D26 -0.01130 -0.00604 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00061 0.00152 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01130 0.00604 0.000001000.00000 77 D31 -0.05547 -0.01823 0.000001000.00000 78 D32 -0.05304 -0.03702 0.000001000.00000 79 D33 0.01324 0.06943 0.000001000.00000 80 D34 0.01567 0.05065 0.000001000.00000 81 D35 -0.16656 -0.10700 0.000001000.00000 82 D36 -0.16413 -0.12578 0.000001000.00000 83 D37 -0.05382 -0.08046 0.000001000.00000 84 D38 0.01460 0.02127 0.000001000.00000 85 D39 -0.16538 -0.10160 0.000001000.00000 86 D40 -0.05224 -0.06163 0.000001000.00000 87 D41 0.01618 0.04010 0.000001000.00000 88 D42 -0.16380 -0.08277 0.000001000.00000 RFO step: Lambda0=1.220448269D-07 Lambda=-7.60091261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165080 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ClnCor: largest displacement from symmetrization is 2.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00047 0.00000 -0.00113 -0.00113 2.61021 R2 4.03958 0.00030 0.00000 0.00218 0.00218 4.04176 R3 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02949 R4 2.03015 -0.00006 0.00000 -0.00013 -0.00013 2.03002 R5 2.61167 -0.00025 0.00000 -0.00082 -0.00082 2.61085 R6 2.03427 -0.00012 0.00000 -0.00012 -0.00012 2.03415 R7 4.03567 0.00014 0.00000 0.00213 0.00213 4.03780 R8 2.02960 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R10 2.61167 -0.00025 0.00000 -0.00082 -0.00082 2.61085 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R12 2.02960 -0.00004 0.00000 -0.00010 -0.00010 2.02950 R13 2.61134 -0.00047 0.00000 -0.00113 -0.00113 2.61021 R14 2.03427 -0.00012 0.00000 -0.00012 -0.00012 2.03415 R15 2.03015 -0.00006 0.00000 -0.00013 -0.00013 2.03002 R16 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02949 A1 1.80493 -0.00002 0.00000 0.00005 0.00005 1.80498 A2 2.08675 0.00003 0.00000 0.00063 0.00063 2.08738 A3 2.07575 -0.00005 0.00000 -0.00078 -0.00078 2.07497 A4 1.76003 0.00018 0.00000 0.00221 0.00221 1.76224 A5 1.59872 -0.00014 0.00000 -0.00193 -0.00193 1.59679 A6 2.00174 0.00001 0.00000 -0.00010 -0.00010 2.00164 A7 2.12254 0.00015 0.00000 0.00035 0.00035 2.12290 A8 2.04998 -0.00008 0.00000 0.00051 0.00051 2.05049 A9 2.05054 -0.00007 0.00000 0.00025 0.00025 2.05079 A10 1.80567 -0.00001 0.00000 0.00004 0.00004 1.80571 A11 2.08801 -0.00001 0.00000 -0.00033 -0.00033 2.08768 A12 2.07350 -0.00002 0.00000 0.00033 0.00033 2.07382 A13 1.76564 0.00001 0.00000 -0.00048 -0.00048 1.76515 A14 1.59515 0.00005 0.00000 0.00061 0.00061 1.59575 A15 2.00111 0.00000 0.00000 -0.00005 -0.00005 2.00106 A16 1.80567 -0.00001 0.00000 0.00004 0.00004 1.80571 A17 1.59515 0.00005 0.00000 0.00061 0.00061 1.59575 A18 1.76564 0.00001 0.00000 -0.00048 -0.00048 1.76515 A19 2.07350 -0.00002 0.00000 0.00033 0.00033 2.07382 A20 2.08801 -0.00001 0.00000 -0.00033 -0.00033 2.08768 A21 2.00111 0.00000 0.00000 -0.00005 -0.00005 2.00106 A22 2.12254 0.00015 0.00000 0.00035 0.00035 2.12290 A23 2.05054 -0.00007 0.00000 0.00025 0.00025 2.05079 A24 2.04998 -0.00008 0.00000 0.00051 0.00051 2.05049 A25 1.80493 -0.00002 0.00000 0.00005 0.00005 1.80498 A26 1.59872 -0.00014 0.00000 -0.00193 -0.00193 1.59679 A27 1.76003 0.00018 0.00000 0.00221 0.00221 1.76224 A28 2.07575 -0.00005 0.00000 -0.00078 -0.00078 2.07497 A29 2.08675 0.00003 0.00000 0.00063 0.00063 2.08738 A30 2.00174 0.00001 0.00000 -0.00010 -0.00010 2.00164 D1 1.12881 -0.00006 0.00000 -0.00029 -0.00029 1.12852 D2 -1.63797 -0.00004 0.00000 -0.00370 -0.00370 -1.64166 D3 3.06531 0.00017 0.00000 0.00280 0.00280 3.06811 D4 0.29853 0.00018 0.00000 -0.00061 -0.00061 0.29792 D5 -0.60737 0.00014 0.00000 0.00224 0.00224 -0.60514 D6 2.90904 0.00015 0.00000 -0.00117 -0.00117 2.90786 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09924 0.00010 0.00000 0.00137 0.00137 -2.09787 D9 2.16773 0.00010 0.00000 0.00164 0.00164 2.16936 D10 -2.16773 -0.00010 0.00000 -0.00164 -0.00164 -2.16936 D11 2.01622 0.00000 0.00000 -0.00027 -0.00027 2.01595 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09924 -0.00010 0.00000 -0.00137 -0.00137 2.09787 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01622 0.00000 0.00000 0.00027 0.00027 -2.01595 D16 -1.12918 0.00005 0.00000 0.00030 0.00030 -1.12889 D17 -3.07378 0.00005 0.00000 0.00103 0.00103 -3.07275 D18 0.60244 0.00009 0.00000 0.00115 0.00115 0.60359 D19 1.63748 0.00003 0.00000 0.00376 0.00376 1.64124 D20 -0.30712 0.00004 0.00000 0.00450 0.00450 -0.30262 D21 -2.91408 0.00008 0.00000 0.00461 0.00461 -2.90947 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09598 -0.00001 0.00000 0.00052 0.00052 2.09650 D24 -2.17177 0.00001 0.00000 0.00056 0.00056 -2.17121 D25 2.17177 -0.00001 0.00000 -0.00056 -0.00056 2.17121 D26 -2.01544 -0.00002 0.00000 -0.00003 -0.00003 -2.01547 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09598 0.00001 0.00000 -0.00052 -0.00052 -2.09650 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01544 0.00002 0.00000 0.00003 0.00003 2.01547 D31 1.12918 -0.00005 0.00000 -0.00030 -0.00030 1.12889 D32 -1.63748 -0.00003 0.00000 -0.00376 -0.00376 -1.64124 D33 -0.60244 -0.00009 0.00000 -0.00115 -0.00115 -0.60359 D34 2.91408 -0.00008 0.00000 -0.00461 -0.00461 2.90947 D35 3.07378 -0.00005 0.00000 -0.00103 -0.00103 3.07275 D36 0.30712 -0.00004 0.00000 -0.00450 -0.00450 0.30262 D37 -1.12881 0.00006 0.00000 0.00029 0.00029 -1.12852 D38 0.60737 -0.00014 0.00000 -0.00224 -0.00224 0.60514 D39 -3.06531 -0.00017 0.00000 -0.00280 -0.00280 -3.06811 D40 1.63797 0.00004 0.00000 0.00370 0.00370 1.64166 D41 -2.90904 -0.00015 0.00000 0.00117 0.00117 -2.90786 D42 -0.29853 -0.00018 0.00000 0.00061 0.00061 -0.29792 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006088 0.001800 NO RMS Displacement 0.001651 0.001200 NO Predicted change in Energy=-3.739293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649733 -0.696461 0.506188 2 6 0 1.973521 -0.274902 -0.622048 3 6 0 0.824698 0.487703 -0.535681 4 6 0 -0.569819 -0.820120 0.418495 5 6 0 0.159256 -1.976379 0.619333 6 6 0 1.253847 -2.005567 1.461300 7 1 0 3.500246 -1.344174 0.403818 8 1 0 2.139703 -0.821786 -1.534185 9 1 0 0.089112 -2.744896 -0.131102 10 1 0 1.244597 -1.396001 2.345797 11 1 0 1.837622 -2.903437 1.541441 12 1 0 2.676929 -0.052714 1.365747 13 1 0 0.289470 0.744278 -1.430724 14 1 0 0.737573 1.204646 0.259618 15 1 0 -0.691937 -0.135995 1.237737 16 1 0 -1.375792 -0.817459 -0.291295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381264 0.000000 3 C 2.412154 1.381601 0.000000 4 C 3.223120 2.801531 2.136711 0.000000 5 C 2.802404 2.779858 2.801531 1.381601 0.000000 6 C 2.138807 2.802404 3.223120 2.412154 1.381264 7 H 1.073958 2.127588 3.375943 4.103691 3.407102 8 H 2.106883 1.076425 2.107370 3.339831 3.145298 9 H 3.340510 3.145298 3.339831 2.107370 1.076425 10 H 2.418248 3.255195 3.468079 2.708918 2.120255 11 H 2.569439 3.407102 4.103691 3.375943 2.127588 12 H 1.074240 2.120255 2.708918 3.468079 3.255195 13 H 3.376121 2.128077 1.073965 2.570084 3.409057 14 H 2.707648 2.119898 1.074290 2.415408 3.253116 15 H 3.466417 3.253116 2.415408 1.074290 2.119898 16 H 4.105542 3.409057 2.570084 1.073965 2.128077 6 7 8 9 10 6 C 0.000000 7 H 2.569439 0.000000 8 H 3.340510 2.424834 0.000000 9 H 2.106883 3.726123 3.141961 0.000000 10 H 1.074240 2.976898 4.023083 3.047899 0.000000 11 H 1.073958 2.547509 3.726123 2.424834 1.808599 12 H 2.418248 1.808599 3.047899 4.023083 2.194650 13 H 4.105542 4.246912 2.426237 3.728740 4.444679 14 H 3.466417 3.761601 3.047971 4.021449 3.372326 15 H 2.707648 4.441792 4.021449 3.047971 2.562338 16 H 3.376121 4.953419 3.728740 2.426237 3.762367 11 12 13 14 15 11 H 0.000000 12 H 2.976898 0.000000 13 H 4.953419 3.762367 0.000000 14 H 4.441792 2.562338 1.808312 0.000000 15 H 3.761601 3.372326 2.976362 2.190327 0.000000 16 H 4.246912 4.444679 2.551553 2.976362 1.808312 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178339 1.206010 1.069404 2 6 0 -0.413828 -0.000013 1.389929 3 6 0 0.178339 -1.206143 1.068356 4 6 0 0.178339 -1.206143 -1.068356 5 6 0 -0.413828 -0.000013 -1.389929 6 6 0 0.178339 1.206010 -1.069404 7 1 0 -0.341693 2.123176 1.273755 8 1 0 -1.474918 0.000141 1.570980 9 1 0 -1.474918 0.000141 -1.570980 10 1 0 1.249537 1.281815 -1.097325 11 1 0 -0.341693 2.123176 -1.273755 12 1 0 1.249537 1.281815 1.097325 13 1 0 -0.339739 -2.123734 1.275776 14 1 0 1.249715 -1.280523 1.095164 15 1 0 1.249715 -1.280523 -1.095164 16 1 0 -0.339739 -2.123734 -1.275776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368129 3.7615189 2.3817040 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8765281580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000113 Ang= 0.01 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798651 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330427 -0.000002746 -0.000266774 2 6 0.000279678 0.000087071 0.000048347 3 6 -0.000207181 0.000158103 -0.000086685 4 6 -0.000207527 0.000157779 -0.000086448 5 6 0.000000039 -0.000175184 0.000239686 6 6 -0.000104370 -0.000410513 0.000030729 7 1 0.000106061 0.000123177 0.000019385 8 1 -0.000192355 -0.000131092 0.000121212 9 1 0.000146899 0.000187071 -0.000110917 10 1 0.000091378 0.000153684 -0.000107333 11 1 -0.000071403 -0.000043254 0.000140812 12 1 -0.000171814 -0.000093145 0.000072752 13 1 -0.000008493 0.000008456 -0.000005384 14 1 0.000000384 -0.000021614 0.000003606 15 1 0.000019427 -0.000003755 -0.000009423 16 1 -0.000011152 0.000005962 -0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410513 RMS 0.000141973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245871 RMS 0.000074951 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16635 0.00600 0.01422 0.01498 0.02062 Eigenvalues --- 0.02264 0.04138 0.04600 0.05318 0.05996 Eigenvalues --- 0.06289 0.06468 0.06597 0.06655 0.07238 Eigenvalues --- 0.07636 0.07876 0.08133 0.08287 0.08701 Eigenvalues --- 0.09590 0.09953 0.12686 0.14984 0.14987 Eigenvalues --- 0.15931 0.19265 0.24065 0.36016 0.36022 Eigenvalues --- 0.36022 0.36056 0.36059 0.36059 0.36098 Eigenvalues --- 0.36223 0.36361 0.37067 0.39350 0.39841 Eigenvalues --- 0.41587 0.499951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.64085 -0.51978 -0.18030 -0.18030 0.17137 R13 A10 A16 D35 D17 1 0.17137 -0.10193 -0.10193 -0.10055 0.10055 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17137 -0.00027 -0.16635 2 R2 -0.58003 -0.51978 0.00000 0.00600 3 R3 0.00416 -0.00197 0.00000 0.01422 4 R4 0.00348 -0.00100 0.00014 0.01498 5 R5 -0.06467 -0.18030 0.00000 0.02062 6 R6 0.00000 0.02137 -0.00002 0.02264 7 R7 0.57926 0.64085 0.00000 0.04138 8 R8 -0.00418 -0.00502 0.00017 0.04600 9 R9 -0.00350 -0.00453 0.00000 0.05318 10 R10 -0.06467 -0.18030 -0.00018 0.05996 11 R11 -0.00350 -0.00453 0.00000 0.06289 12 R12 -0.00418 -0.00502 0.00000 0.06468 13 R13 0.06458 0.17137 -0.00004 0.06597 14 R14 0.00000 0.02137 0.00000 0.06655 15 R15 0.00348 -0.00100 0.00005 0.07238 16 R16 0.00416 -0.00197 0.00012 0.07636 17 A1 0.10853 0.09444 0.00000 0.07876 18 A2 -0.04592 -0.04523 -0.00007 0.08133 19 A3 -0.02047 -0.01378 0.00000 0.08287 20 A4 0.04599 -0.03042 0.00000 0.08701 21 A5 0.00868 0.06035 0.00003 0.09590 22 A6 -0.01847 -0.00395 -0.00002 0.09953 23 A7 -0.00007 -0.04467 0.00025 0.12686 24 A8 -0.00985 0.01953 0.00000 0.14984 25 A9 0.00982 0.02159 -0.00001 0.14987 26 A10 -0.10793 -0.10193 0.00000 0.15931 27 A11 0.04625 0.04567 0.00000 0.19265 28 A12 0.02055 0.01851 0.00035 0.24065 29 A13 -0.04601 -0.02712 -0.00001 0.36016 30 A14 -0.00934 -0.02321 0.00000 0.36022 31 A15 0.01857 0.01491 0.00000 0.36022 32 A16 -0.10793 -0.10193 -0.00001 0.36056 33 A17 -0.00934 -0.02321 0.00000 0.36059 34 A18 -0.04601 -0.02712 0.00000 0.36059 35 A19 0.02055 0.01851 0.00000 0.36098 36 A20 0.04625 0.04567 0.00000 0.36223 37 A21 0.01857 0.01491 0.00000 0.36361 38 A22 -0.00007 -0.04467 -0.00015 0.37067 39 A23 0.00982 0.02159 0.00000 0.39350 40 A24 -0.00985 0.01953 0.00013 0.39841 41 A25 0.10853 0.09444 0.00000 0.41587 42 A26 0.00868 0.06035 0.00031 0.49995 43 A27 0.04599 -0.03042 0.000001000.00000 44 A28 -0.02047 -0.01378 0.000001000.00000 45 A29 -0.04592 -0.04523 0.000001000.00000 46 A30 -0.01847 -0.00395 0.000001000.00000 47 D1 0.05405 0.08222 0.000001000.00000 48 D2 0.05235 0.08779 0.000001000.00000 49 D3 0.16555 0.08908 0.000001000.00000 50 D4 0.16385 0.09465 0.000001000.00000 51 D5 -0.01440 -0.04149 0.000001000.00000 52 D6 -0.01610 -0.03592 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00047 -0.01917 0.000001000.00000 55 D9 0.01187 -0.02513 0.000001000.00000 56 D10 -0.01187 0.02513 0.000001000.00000 57 D11 -0.01140 0.00597 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00047 0.01917 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01140 -0.00597 0.000001000.00000 62 D16 0.05522 0.01689 0.000001000.00000 63 D17 0.16637 0.10055 0.000001000.00000 64 D18 -0.01344 -0.06536 0.000001000.00000 65 D19 0.05293 0.01090 0.000001000.00000 66 D20 0.16409 0.09456 0.000001000.00000 67 D21 -0.01573 -0.07135 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00058 -0.00457 0.000001000.00000 70 D24 0.01191 0.00211 0.000001000.00000 71 D25 -0.01191 -0.00211 0.000001000.00000 72 D26 -0.01133 -0.00668 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00058 0.00457 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01133 0.00668 0.000001000.00000 77 D31 -0.05522 -0.01689 0.000001000.00000 78 D32 -0.05293 -0.01090 0.000001000.00000 79 D33 0.01344 0.06536 0.000001000.00000 80 D34 0.01573 0.07135 0.000001000.00000 81 D35 -0.16637 -0.10055 0.000001000.00000 82 D36 -0.16409 -0.09456 0.000001000.00000 83 D37 -0.05405 -0.08222 0.000001000.00000 84 D38 0.01440 0.04149 0.000001000.00000 85 D39 -0.16555 -0.08908 0.000001000.00000 86 D40 -0.05235 -0.08779 0.000001000.00000 87 D41 0.01610 0.03592 0.000001000.00000 88 D42 -0.16385 -0.09465 0.000001000.00000 RFO step: Lambda0=4.237522484D-07 Lambda=-4.14758726D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072703 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 2.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61021 0.00003 0.00000 0.00011 0.00011 2.61032 R2 4.04176 0.00024 0.00000 0.00379 0.00379 4.04555 R3 2.02949 0.00001 0.00000 -0.00006 -0.00006 2.02943 R4 2.03002 0.00000 0.00000 -0.00005 -0.00005 2.02997 R5 2.61085 0.00025 0.00000 0.00008 0.00008 2.61093 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03780 -0.00003 0.00000 0.00417 0.00417 4.04197 R8 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02945 R9 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03007 R10 2.61085 0.00025 0.00000 0.00008 0.00008 2.61093 R11 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03007 R12 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02945 R13 2.61021 0.00003 0.00000 0.00011 0.00011 2.61032 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03002 0.00000 0.00000 -0.00005 -0.00005 2.02997 R16 2.02949 0.00001 0.00000 -0.00006 -0.00006 2.02943 A1 1.80498 -0.00006 0.00000 -0.00077 -0.00077 1.80422 A2 2.08738 0.00003 0.00000 0.00063 0.00063 2.08801 A3 2.07497 0.00000 0.00000 0.00013 0.00012 2.07509 A4 1.76224 0.00010 0.00000 0.00016 0.00016 1.76240 A5 1.59679 -0.00009 0.00000 -0.00155 -0.00155 1.59524 A6 2.00164 -0.00001 0.00000 0.00032 0.00031 2.00196 A7 2.12290 0.00019 0.00000 0.00028 0.00028 2.12318 A8 2.05049 -0.00009 0.00000 0.00012 0.00011 2.05061 A9 2.05079 -0.00011 0.00000 -0.00010 -0.00010 2.05069 A10 1.80571 -0.00002 0.00000 -0.00084 -0.00084 1.80487 A11 2.08768 0.00001 0.00000 0.00037 0.00037 2.08804 A12 2.07382 0.00000 0.00000 0.00049 0.00049 2.07431 A13 1.76515 0.00000 0.00000 -0.00118 -0.00118 1.76397 A14 1.59575 0.00001 0.00000 -0.00051 -0.00051 1.59524 A15 2.00106 0.00000 0.00000 0.00046 0.00046 2.00152 A16 1.80571 -0.00002 0.00000 -0.00084 -0.00084 1.80487 A17 1.59575 0.00001 0.00000 -0.00051 -0.00051 1.59524 A18 1.76515 0.00000 0.00000 -0.00118 -0.00118 1.76397 A19 2.07382 0.00000 0.00000 0.00049 0.00049 2.07431 A20 2.08768 0.00001 0.00000 0.00037 0.00037 2.08804 A21 2.00106 0.00000 0.00000 0.00046 0.00046 2.00152 A22 2.12290 0.00019 0.00000 0.00028 0.00028 2.12318 A23 2.05079 -0.00011 0.00000 -0.00010 -0.00010 2.05069 A24 2.05049 -0.00009 0.00000 0.00012 0.00011 2.05061 A25 1.80498 -0.00006 0.00000 -0.00077 -0.00077 1.80422 A26 1.59679 -0.00009 0.00000 -0.00155 -0.00155 1.59524 A27 1.76224 0.00010 0.00000 0.00016 0.00016 1.76240 A28 2.07497 0.00000 0.00000 0.00013 0.00012 2.07509 A29 2.08738 0.00003 0.00000 0.00063 0.00063 2.08801 A30 2.00164 -0.00001 0.00000 0.00032 0.00031 2.00196 D1 1.12852 -0.00003 0.00000 0.00154 0.00154 1.13006 D2 -1.64166 0.00003 0.00000 0.00067 0.00067 -1.64100 D3 3.06811 0.00006 0.00000 0.00150 0.00150 3.06961 D4 0.29792 0.00012 0.00000 0.00063 0.00063 0.29855 D5 -0.60514 0.00012 0.00000 0.00381 0.00381 -0.60133 D6 2.90786 0.00017 0.00000 0.00293 0.00293 2.91080 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09787 0.00004 0.00000 0.00045 0.00045 -2.09742 D9 2.16936 0.00005 0.00000 0.00046 0.00046 2.16982 D10 -2.16936 -0.00005 0.00000 -0.00046 -0.00046 -2.16982 D11 2.01595 -0.00001 0.00000 -0.00001 -0.00001 2.01594 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09787 -0.00004 0.00000 -0.00045 -0.00045 2.09742 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01595 0.00001 0.00000 0.00001 0.00001 -2.01594 D16 -1.12889 0.00001 0.00000 -0.00150 -0.00150 -1.13039 D17 -3.07275 0.00002 0.00000 0.00038 0.00038 -3.07237 D18 0.60359 0.00001 0.00000 -0.00245 -0.00245 0.60114 D19 1.64124 -0.00004 0.00000 -0.00059 -0.00059 1.64065 D20 -0.30262 -0.00003 0.00000 0.00130 0.00130 -0.30132 D21 -2.90947 -0.00004 0.00000 -0.00153 -0.00153 -2.91100 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09650 -0.00001 0.00000 0.00022 0.00022 2.09672 D24 -2.17121 0.00000 0.00000 0.00043 0.00043 -2.17078 D25 2.17121 0.00000 0.00000 -0.00043 -0.00043 2.17078 D26 -2.01547 0.00000 0.00000 -0.00021 -0.00021 -2.01568 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09650 0.00001 0.00000 -0.00022 -0.00022 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01547 0.00000 0.00000 0.00021 0.00021 2.01568 D31 1.12889 -0.00001 0.00000 0.00150 0.00150 1.13039 D32 -1.64124 0.00004 0.00000 0.00059 0.00059 -1.64065 D33 -0.60359 -0.00001 0.00000 0.00245 0.00245 -0.60114 D34 2.90947 0.00004 0.00000 0.00153 0.00153 2.91100 D35 3.07275 -0.00002 0.00000 -0.00038 -0.00038 3.07237 D36 0.30262 0.00003 0.00000 -0.00130 -0.00130 0.30132 D37 -1.12852 0.00003 0.00000 -0.00154 -0.00154 -1.13006 D38 0.60514 -0.00012 0.00000 -0.00381 -0.00381 0.60133 D39 -3.06811 -0.00006 0.00000 -0.00150 -0.00150 -3.06961 D40 1.64166 -0.00003 0.00000 -0.00067 -0.00067 1.64100 D41 -2.90786 -0.00017 0.00000 -0.00293 -0.00293 -2.91080 D42 -0.29792 -0.00012 0.00000 -0.00063 -0.00063 -0.29855 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-1.861641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650571 -0.696022 0.505766 2 6 0 1.973542 -0.275128 -0.622300 3 6 0 0.825374 0.488550 -0.536005 4 6 0 -0.570584 -0.820625 0.419157 5 6 0 0.159293 -1.976590 0.619070 6 6 0 1.253375 -2.006357 1.461774 7 1 0 3.501341 -1.343415 0.403842 8 1 0 2.138913 -0.822580 -1.534270 9 1 0 0.089580 -2.744511 -0.132047 10 1 0 1.244776 -1.395448 2.345322 11 1 0 1.837192 -2.904108 1.542508 12 1 0 2.676237 -0.052978 1.365868 13 1 0 0.289219 0.744335 -1.430689 14 1 0 0.738011 1.205079 0.259608 15 1 0 -0.692224 -0.136241 1.238223 16 1 0 -1.375855 -0.817225 -0.291390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381323 0.000000 3 C 2.412435 1.381645 0.000000 4 C 3.224727 2.802638 2.138918 0.000000 5 C 2.803419 2.779834 2.802638 1.381645 0.000000 6 C 2.140814 2.803419 3.224727 2.412435 1.381323 7 H 1.073926 2.127998 3.376419 4.105377 3.408302 8 H 2.107026 1.076448 2.107364 3.340248 3.144442 9 H 3.340926 3.144442 3.340248 2.107364 1.076448 10 H 2.418558 3.254689 3.468053 2.708518 2.120365 11 H 2.571393 3.408302 4.105377 3.376419 2.127998 12 H 1.074216 2.120365 2.708518 3.468053 3.254689 13 H 3.376458 2.128319 1.073941 2.571049 3.409081 14 H 2.707890 2.120216 1.074266 2.416889 3.253790 15 H 3.467582 3.253790 2.416889 1.074266 2.120216 16 H 4.106367 3.409081 2.571049 1.073941 2.128319 6 7 8 9 10 6 C 0.000000 7 H 2.571393 0.000000 8 H 3.340926 2.425646 0.000000 9 H 2.107026 3.726977 3.140034 0.000000 10 H 1.074216 2.977270 4.022300 3.048247 0.000000 11 H 1.073926 2.549846 3.726977 2.425646 1.808734 12 H 2.418558 1.808734 3.048247 4.022300 2.193316 13 H 4.106367 4.247580 2.426380 3.728053 4.444100 14 H 3.467582 3.761864 3.048267 4.021582 3.371907 15 H 2.707890 4.442910 4.021582 3.048267 2.561882 16 H 3.376458 4.954519 3.728053 2.426380 3.762220 11 12 13 14 15 11 H 0.000000 12 H 2.977270 0.000000 13 H 4.954519 3.762220 0.000000 14 H 4.442910 2.561882 1.808537 0.000000 15 H 3.761864 3.371907 2.976868 2.191438 0.000000 16 H 4.247580 4.444100 2.551263 2.976868 1.808537 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178453 1.206176 1.070407 2 6 0 -0.414124 0.000017 1.389917 3 6 0 0.178453 -1.206258 1.069459 4 6 0 0.178453 -1.206258 -1.069459 5 6 0 -0.414124 0.000017 -1.389917 6 6 0 0.178453 1.206176 -1.070407 7 1 0 -0.340914 2.123644 1.274923 8 1 0 -1.475399 0.000057 1.570017 9 1 0 -1.475399 0.000057 -1.570017 10 1 0 1.249721 1.281253 -1.096658 11 1 0 -0.340914 2.123644 -1.274923 12 1 0 1.249721 1.281253 1.096658 13 1 0 -0.339920 -2.123936 1.275632 14 1 0 1.249820 -1.280629 1.095719 15 1 0 1.249820 -1.280629 -1.095719 16 1 0 -0.339920 -2.123936 -1.275632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355530 3.7582372 2.3802949 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299070845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801021 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085709 -0.000039756 -0.000292908 2 6 0.000272819 0.000183507 0.000150198 3 6 -0.000228605 -0.000116135 -0.000007291 4 6 0.000054677 0.000149536 -0.000201122 5 6 -0.000018654 -0.000089846 0.000349634 6 6 -0.000126278 -0.000238565 -0.000147859 7 1 0.000081719 0.000095521 -0.000002303 8 1 -0.000150099 -0.000091288 0.000134611 9 1 0.000129167 0.000170616 -0.000056472 10 1 0.000025490 0.000072656 -0.000055603 11 1 -0.000065555 -0.000042597 0.000098467 12 1 -0.000086683 -0.000032543 0.000021150 13 1 0.000036570 0.000042869 -0.000015681 14 1 0.000028423 -0.000004798 -0.000015044 15 1 -0.000000726 -0.000032135 0.000004900 16 1 -0.000037974 -0.000027041 0.000035324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349634 RMS 0.000124076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169365 RMS 0.000057701 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16400 0.00600 0.01424 0.01608 0.02061 Eigenvalues --- 0.02533 0.03400 0.04133 0.05314 0.05613 Eigenvalues --- 0.06293 0.06464 0.06573 0.06649 0.07249 Eigenvalues --- 0.07646 0.07876 0.08154 0.08287 0.08702 Eigenvalues --- 0.09577 0.09968 0.12847 0.14989 0.14995 Eigenvalues --- 0.15918 0.19259 0.24034 0.36015 0.36022 Eigenvalues --- 0.36022 0.36055 0.36059 0.36059 0.36100 Eigenvalues --- 0.36223 0.36361 0.37059 0.39352 0.39820 Eigenvalues --- 0.41587 0.505141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R5 R10 R1 1 0.60910 -0.55794 -0.17894 -0.17894 0.17453 R13 A1 A25 A10 A16 1 0.17453 0.10262 0.10262 -0.09491 -0.09491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.17453 -0.00030 -0.16400 2 R2 -0.57991 -0.55794 0.00000 0.00600 3 R3 0.00417 -0.00085 0.00000 0.01424 4 R4 0.00348 -0.00017 0.00007 0.01608 5 R5 -0.06467 -0.17894 0.00000 0.02061 6 R6 0.00000 0.02063 -0.00005 0.02533 7 R7 0.57933 0.60910 0.00015 0.03400 8 R8 -0.00418 -0.00415 0.00000 0.04133 9 R9 -0.00350 -0.00393 0.00000 0.05314 10 R10 -0.06467 -0.17894 -0.00009 0.05613 11 R11 -0.00350 -0.00393 0.00000 0.06293 12 R12 -0.00418 -0.00415 0.00000 0.06464 13 R13 0.06460 0.17453 -0.00003 0.06573 14 R14 0.00000 0.02063 0.00000 0.06649 15 R15 0.00348 -0.00017 0.00001 0.07249 16 R16 0.00417 -0.00085 0.00002 0.07646 17 A1 0.10844 0.10262 0.00000 0.07876 18 A2 -0.04583 -0.05621 0.00000 0.08154 19 A3 -0.02028 -0.01123 0.00000 0.08287 20 A4 0.04593 -0.03866 0.00000 0.08702 21 A5 0.00876 0.08581 0.00000 0.09577 22 A6 -0.01835 -0.00741 -0.00004 0.09968 23 A7 -0.00005 -0.04249 0.00016 0.12847 24 A8 -0.00987 0.01418 0.00000 0.14989 25 A9 0.00985 0.01990 -0.00001 0.14995 26 A10 -0.10800 -0.09491 0.00000 0.15918 27 A11 0.04605 0.04213 0.00000 0.19259 28 A12 0.02040 0.01168 0.00031 0.24034 29 A13 -0.04597 -0.00711 -0.00001 0.36015 30 A14 -0.00924 -0.02020 0.00000 0.36022 31 A15 0.01845 0.00925 0.00000 0.36022 32 A16 -0.10800 -0.09491 0.00000 0.36055 33 A17 -0.00924 -0.02020 0.00000 0.36059 34 A18 -0.04597 -0.00711 0.00000 0.36059 35 A19 0.02040 0.01168 0.00001 0.36100 36 A20 0.04605 0.04213 -0.00002 0.36223 37 A21 0.01845 0.00925 0.00000 0.36361 38 A22 -0.00005 -0.04249 -0.00017 0.37059 39 A23 0.00985 0.01990 0.00000 0.39352 40 A24 -0.00987 0.01418 0.00010 0.39820 41 A25 0.10844 0.10262 0.00000 0.41587 42 A26 0.00876 0.08581 -0.00006 0.50514 43 A27 0.04593 -0.03866 0.000001000.00000 44 A28 -0.02028 -0.01123 0.000001000.00000 45 A29 -0.04583 -0.05621 0.000001000.00000 46 A30 -0.01835 -0.00741 0.000001000.00000 47 D1 0.05422 0.06533 0.000001000.00000 48 D2 0.05244 0.08612 0.000001000.00000 49 D3 0.16572 0.06254 0.000001000.00000 50 D4 0.16394 0.08333 0.000001000.00000 51 D5 -0.01430 -0.09431 0.000001000.00000 52 D6 -0.01608 -0.07352 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00053 -0.03021 0.000001000.00000 55 D9 0.01187 -0.03743 0.000001000.00000 56 D10 -0.01187 0.03743 0.000001000.00000 57 D11 -0.01134 0.00722 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00053 0.03021 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01134 -0.00722 0.000001000.00000 62 D16 0.05509 0.03441 0.000001000.00000 63 D17 0.16633 0.08991 0.000001000.00000 64 D18 -0.01360 -0.04238 0.000001000.00000 65 D19 0.05288 0.01245 0.000001000.00000 66 D20 0.16412 0.06795 0.000001000.00000 67 D21 -0.01581 -0.06433 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00056 -0.00951 0.000001000.00000 70 D24 0.01185 -0.00549 0.000001000.00000 71 D25 -0.01185 0.00549 0.000001000.00000 72 D26 -0.01129 -0.00402 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00056 0.00951 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01129 0.00402 0.000001000.00000 77 D31 -0.05509 -0.03441 0.000001000.00000 78 D32 -0.05288 -0.01245 0.000001000.00000 79 D33 0.01360 0.04238 0.000001000.00000 80 D34 0.01581 0.06433 0.000001000.00000 81 D35 -0.16633 -0.08991 0.000001000.00000 82 D36 -0.16412 -0.06795 0.000001000.00000 83 D37 -0.05422 -0.06533 0.000001000.00000 84 D38 0.01430 0.09431 0.000001000.00000 85 D39 -0.16572 -0.06254 0.000001000.00000 86 D40 -0.05244 -0.08612 0.000001000.00000 87 D41 0.01608 0.07352 0.000001000.00000 88 D42 -0.16394 -0.08333 0.000001000.00000 RFO step: Lambda0=5.462387992D-07 Lambda=-1.91702994D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058194 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 -0.00015 0.00000 0.00002 0.00002 2.61034 R2 4.04555 0.00017 0.00000 -0.00019 -0.00019 4.04536 R3 2.02943 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02997 0.00000 0.00000 -0.00001 -0.00001 2.02996 R5 2.61093 0.00007 0.00000 -0.00029 -0.00029 2.61064 R6 2.03419 -0.00009 0.00000 -0.00010 -0.00010 2.03409 R7 4.04197 -0.00011 0.00000 0.00180 0.00180 4.04377 R8 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R10 2.61093 0.00007 0.00000 -0.00029 -0.00029 2.61064 R11 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R12 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61032 -0.00015 0.00000 0.00002 0.00002 2.61034 R14 2.03419 -0.00009 0.00000 -0.00010 -0.00010 2.03409 R15 2.02997 0.00000 0.00000 -0.00001 -0.00001 2.02996 R16 2.02943 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80422 -0.00004 0.00000 -0.00010 -0.00010 1.80411 A2 2.08801 0.00001 0.00000 0.00023 0.00023 2.08824 A3 2.07509 -0.00001 0.00000 -0.00035 -0.00035 2.07474 A4 1.76240 0.00009 0.00000 0.00067 0.00067 1.76307 A5 1.59524 -0.00004 0.00000 -0.00032 -0.00032 1.59492 A6 2.00196 0.00000 0.00000 -0.00003 -0.00003 2.00193 A7 2.12318 0.00016 0.00000 0.00031 0.00031 2.12349 A8 2.05061 -0.00009 0.00000 -0.00025 -0.00025 2.05036 A9 2.05069 -0.00009 0.00000 -0.00036 -0.00036 2.05033 A10 1.80487 -0.00001 0.00000 -0.00046 -0.00046 1.80440 A11 2.08804 -0.00001 0.00000 0.00017 0.00017 2.08821 A12 2.07431 -0.00002 0.00000 0.00016 0.00016 2.07447 A13 1.76397 0.00003 0.00000 -0.00051 -0.00051 1.76346 A14 1.59524 0.00002 0.00000 -0.00013 -0.00013 1.59511 A15 2.00152 0.00000 0.00000 0.00025 0.00025 2.00177 A16 1.80487 -0.00001 0.00000 -0.00046 -0.00046 1.80440 A17 1.59524 0.00002 0.00000 -0.00013 -0.00013 1.59511 A18 1.76397 0.00003 0.00000 -0.00051 -0.00051 1.76346 A19 2.07431 -0.00002 0.00000 0.00016 0.00016 2.07447 A20 2.08804 -0.00001 0.00000 0.00017 0.00017 2.08821 A21 2.00152 0.00000 0.00000 0.00025 0.00025 2.00177 A22 2.12318 0.00016 0.00000 0.00031 0.00031 2.12349 A23 2.05069 -0.00009 0.00000 -0.00036 -0.00036 2.05033 A24 2.05061 -0.00009 0.00000 -0.00025 -0.00025 2.05036 A25 1.80422 -0.00004 0.00000 -0.00010 -0.00010 1.80411 A26 1.59524 -0.00004 0.00000 -0.00032 -0.00032 1.59492 A27 1.76240 0.00009 0.00000 0.00067 0.00067 1.76307 A28 2.07509 -0.00001 0.00000 -0.00035 -0.00035 2.07474 A29 2.08801 0.00001 0.00000 0.00023 0.00023 2.08824 A30 2.00196 0.00000 0.00000 -0.00003 -0.00003 2.00193 D1 1.13006 -0.00004 0.00000 0.00052 0.00052 1.13058 D2 -1.64100 0.00002 0.00000 0.00153 0.00153 -1.63946 D3 3.06961 0.00004 0.00000 0.00139 0.00139 3.07100 D4 0.29855 0.00010 0.00000 0.00240 0.00240 0.30096 D5 -0.60133 0.00003 0.00000 0.00107 0.00107 -0.60026 D6 2.91080 0.00010 0.00000 0.00209 0.00209 2.91289 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09742 0.00003 0.00000 0.00047 0.00047 -2.09695 D9 2.16982 0.00003 0.00000 0.00050 0.00050 2.17032 D10 -2.16982 -0.00003 0.00000 -0.00050 -0.00050 -2.17032 D11 2.01594 0.00000 0.00000 -0.00002 -0.00002 2.01591 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09742 -0.00003 0.00000 -0.00047 -0.00047 2.09695 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01594 0.00000 0.00000 0.00002 0.00002 -2.01591 D16 -1.13039 0.00003 0.00000 -0.00033 -0.00033 -1.13072 D17 -3.07237 -0.00001 0.00000 0.00055 0.00055 -3.07182 D18 0.60114 0.00004 0.00000 -0.00071 -0.00071 0.60043 D19 1.64065 -0.00004 0.00000 -0.00133 -0.00133 1.63932 D20 -0.30132 -0.00007 0.00000 -0.00045 -0.00045 -0.30177 D21 -2.91100 -0.00002 0.00000 -0.00171 -0.00171 -2.91271 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09672 -0.00001 0.00000 0.00005 0.00005 2.09677 D24 -2.17078 0.00000 0.00000 0.00021 0.00021 -2.17057 D25 2.17078 0.00000 0.00000 -0.00021 -0.00021 2.17057 D26 -2.01568 -0.00001 0.00000 -0.00016 -0.00016 -2.01584 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09672 0.00001 0.00000 -0.00005 -0.00005 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01568 0.00001 0.00000 0.00016 0.00016 2.01584 D31 1.13039 -0.00003 0.00000 0.00033 0.00033 1.13072 D32 -1.64065 0.00004 0.00000 0.00133 0.00133 -1.63932 D33 -0.60114 -0.00004 0.00000 0.00071 0.00071 -0.60043 D34 2.91100 0.00002 0.00000 0.00171 0.00171 2.91271 D35 3.07237 0.00001 0.00000 -0.00055 -0.00055 3.07182 D36 0.30132 0.00007 0.00000 0.00045 0.00045 0.30177 D37 -1.13006 0.00004 0.00000 -0.00052 -0.00052 -1.13058 D38 0.60133 -0.00003 0.00000 -0.00107 -0.00107 0.60026 D39 -3.06961 -0.00004 0.00000 -0.00139 -0.00139 -3.07100 D40 1.64100 -0.00002 0.00000 -0.00153 -0.00153 1.63946 D41 -2.91080 -0.00010 0.00000 -0.00209 -0.00209 -2.91289 D42 -0.29855 -0.00010 0.00000 -0.00240 -0.00240 -0.30096 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002353 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-6.853815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650633 -0.696198 0.505728 2 6 0 1.973411 -0.275221 -0.622204 3 6 0 0.825705 0.488899 -0.536106 4 6 0 -0.570873 -0.820857 0.419480 5 6 0 0.159403 -1.976456 0.619001 6 6 0 1.253503 -2.006472 1.461692 7 1 0 3.501890 -1.342951 0.403817 8 1 0 2.137668 -0.823648 -1.533724 9 1 0 0.090567 -2.743485 -0.133029 10 1 0 1.244868 -1.395167 2.344958 11 1 0 1.836888 -2.904444 1.543068 12 1 0 2.675814 -0.053180 1.365857 13 1 0 0.289195 0.744256 -1.430689 14 1 0 0.738276 1.205307 0.259560 15 1 0 -0.692395 -0.136422 1.238474 16 1 0 -1.375794 -0.817225 -0.291447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412516 1.381492 0.000000 4 C 3.225071 2.802893 2.139868 0.000000 5 C 2.803234 2.779463 2.802893 1.381492 0.000000 6 C 2.140714 2.803234 3.225071 2.412516 1.381334 7 H 1.073924 2.128148 3.376551 4.106121 3.408791 8 H 2.106832 1.076392 2.106957 3.339342 3.142726 9 H 3.339661 3.142726 3.339342 2.106957 1.076392 10 H 2.418161 3.254091 3.467843 2.708176 2.120156 11 H 2.571888 3.408791 4.106121 3.376551 2.128148 12 H 1.074210 2.120156 2.708176 3.467843 3.254091 13 H 3.376538 2.128278 1.073932 2.571462 3.408863 14 H 2.708031 2.120149 1.074230 2.417600 3.253907 15 H 3.467867 3.253907 2.417600 1.074230 2.120149 16 H 4.106368 3.408863 2.571462 1.073932 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.571888 0.000000 8 H 3.339661 2.425869 0.000000 9 H 2.106832 3.726503 3.136614 0.000000 10 H 1.074210 2.977399 4.020933 3.048080 0.000000 11 H 1.073924 2.551154 3.726503 2.425869 1.808710 12 H 2.418161 1.808710 3.048080 4.020933 2.192527 13 H 4.106368 4.247735 2.426065 3.726622 4.443642 14 H 3.467867 3.761914 3.048086 4.020773 3.371645 15 H 2.708031 4.443466 4.020773 3.048086 2.561589 16 H 3.376538 4.954956 3.726622 2.426065 3.761984 11 12 13 14 15 11 H 0.000000 12 H 2.977399 0.000000 13 H 4.954956 3.761984 0.000000 14 H 4.443466 2.561589 1.808642 0.000000 15 H 3.761914 3.371645 2.977170 2.192106 0.000000 16 H 4.247735 4.443642 2.551133 2.977170 1.808642 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206243 1.070357 2 6 0 -0.414101 0.000020 1.389732 3 6 0 0.178442 -1.206273 1.069934 4 6 0 0.178442 -1.206273 -1.069934 5 6 0 -0.414101 0.000020 -1.389732 6 6 0 0.178442 1.206243 -1.070357 7 1 0 -0.340439 2.123827 1.275577 8 1 0 -1.475577 0.000007 1.568307 9 1 0 -1.475577 0.000007 -1.568307 10 1 0 1.249745 1.280861 -1.096263 11 1 0 -0.340439 2.123827 -1.275577 12 1 0 1.249745 1.280861 1.096263 13 1 0 -0.340200 -2.123908 1.275567 14 1 0 1.249770 -1.280728 1.096053 15 1 0 1.249770 -1.280728 -1.096053 16 1 0 -0.340200 -2.123908 -1.275567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353657 3.7581966 2.3802277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8310788426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801977 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021418 -0.000068546 -0.000114844 2 6 0.000162811 0.000150002 0.000048884 3 6 -0.000159805 -0.000111040 -0.000008663 4 6 0.000059996 0.000095097 -0.000159058 5 6 -0.000067235 -0.000065742 0.000206289 6 6 -0.000009006 -0.000097078 -0.000094027 7 1 0.000043415 0.000056116 -0.000008618 8 1 -0.000073105 -0.000056223 0.000063531 9 1 0.000071123 0.000079039 -0.000035155 10 1 0.000003793 0.000023251 -0.000003910 11 1 -0.000043427 -0.000025327 0.000050802 12 1 -0.000020294 0.000000662 0.000012571 13 1 0.000043151 0.000046173 -0.000012438 14 1 0.000014878 0.000013308 -0.000002639 15 1 -0.000009967 -0.000009993 0.000014361 16 1 -0.000037748 -0.000029698 0.000042916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206289 RMS 0.000073728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091056 RMS 0.000030541 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15895 0.00600 0.01425 0.01609 0.02062 Eigenvalues --- 0.02135 0.03021 0.04132 0.05313 0.05630 Eigenvalues --- 0.06294 0.06464 0.06546 0.06647 0.07303 Eigenvalues --- 0.07651 0.07875 0.08159 0.08286 0.08702 Eigenvalues --- 0.09586 0.09982 0.12756 0.14984 0.14993 Eigenvalues --- 0.15914 0.19259 0.23724 0.36016 0.36022 Eigenvalues --- 0.36022 0.36056 0.36059 0.36059 0.36102 Eigenvalues --- 0.36228 0.36361 0.37020 0.39352 0.39791 Eigenvalues --- 0.41588 0.511101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R2 R10 R5 R1 1 0.61244 -0.55013 -0.17915 -0.17915 0.17479 R13 D38 D5 D41 D6 1 0.17479 0.11446 -0.11446 0.10915 -0.10915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.17479 -0.00014 -0.15895 2 R2 -0.57972 -0.55013 0.00000 0.00600 3 R3 0.00417 -0.00063 0.00000 0.01425 4 R4 0.00349 0.00036 -0.00007 0.01609 5 R5 -0.06465 -0.17915 0.00000 0.02062 6 R6 0.00000 0.02022 -0.00006 0.02135 7 R7 0.57951 0.61244 0.00004 0.03021 8 R8 -0.00418 -0.00402 0.00000 0.04132 9 R9 -0.00349 -0.00352 0.00000 0.05313 10 R10 -0.06465 -0.17915 -0.00004 0.05630 11 R11 -0.00349 -0.00352 0.00000 0.06294 12 R12 -0.00418 -0.00402 0.00000 0.06464 13 R13 0.06463 0.17479 -0.00001 0.06546 14 R14 0.00000 0.02022 0.00000 0.06647 15 R15 0.00349 0.00036 -0.00001 0.07303 16 R16 0.00417 -0.00063 0.00001 0.07651 17 A1 0.10831 0.10461 0.00000 0.07875 18 A2 -0.04589 -0.06338 0.00001 0.08159 19 A3 -0.02027 -0.00386 0.00000 0.08286 20 A4 0.04593 -0.04963 0.00000 0.08702 21 A5 0.00891 0.09245 -0.00001 0.09586 22 A6 -0.01836 -0.00587 -0.00002 0.09982 23 A7 -0.00002 -0.03636 0.00013 0.12756 24 A8 -0.00985 0.01188 0.00000 0.14984 25 A9 0.00984 0.02110 0.00000 0.14993 26 A10 -0.10814 -0.09203 0.00000 0.15914 27 A11 0.04596 0.04146 0.00000 0.19259 28 A12 0.02033 0.01015 0.00016 0.23724 29 A13 -0.04595 0.00861 0.00000 0.36016 30 A14 -0.00909 -0.03150 0.00000 0.36022 31 A15 0.01840 0.00718 0.00000 0.36022 32 A16 -0.10814 -0.09203 0.00000 0.36056 33 A17 -0.00909 -0.03150 0.00000 0.36059 34 A18 -0.04595 0.00861 0.00000 0.36059 35 A19 0.02033 0.01015 0.00000 0.36102 36 A20 0.04596 0.04146 0.00002 0.36228 37 A21 0.01840 0.00718 0.00000 0.36361 38 A22 -0.00002 -0.03636 -0.00007 0.37020 39 A23 0.00984 0.02110 0.00000 0.39352 40 A24 -0.00985 0.01188 0.00004 0.39791 41 A25 0.10831 0.10461 0.00000 0.41588 42 A26 0.00891 0.09245 0.00001 0.51110 43 A27 0.04593 -0.04963 0.000001000.00000 44 A28 -0.02027 -0.00386 0.000001000.00000 45 A29 -0.04589 -0.06338 0.000001000.00000 46 A30 -0.01836 -0.00587 0.000001000.00000 47 D1 0.05448 0.05660 0.000001000.00000 48 D2 0.05257 0.06191 0.000001000.00000 49 D3 0.16592 0.03817 0.000001000.00000 50 D4 0.16401 0.04348 0.000001000.00000 51 D5 -0.01409 -0.11446 0.000001000.00000 52 D6 -0.01600 -0.10915 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00056 -0.04004 0.000001000.00000 55 D9 0.01187 -0.04909 0.000001000.00000 56 D10 -0.01187 0.04909 0.000001000.00000 57 D11 -0.01132 0.00905 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00056 0.04004 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01132 -0.00905 0.000001000.00000 62 D16 0.05481 0.04268 0.000001000.00000 63 D17 0.16616 0.07690 0.000001000.00000 64 D18 -0.01382 -0.04633 0.000001000.00000 65 D19 0.05273 0.03550 0.000001000.00000 66 D20 0.16408 0.06973 0.000001000.00000 67 D21 -0.01590 -0.05351 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00056 -0.01384 0.000001000.00000 70 D24 0.01185 -0.01262 0.000001000.00000 71 D25 -0.01185 0.01262 0.000001000.00000 72 D26 -0.01130 -0.00123 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00056 0.01384 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01130 0.00123 0.000001000.00000 77 D31 -0.05481 -0.04268 0.000001000.00000 78 D32 -0.05273 -0.03550 0.000001000.00000 79 D33 0.01382 0.04633 0.000001000.00000 80 D34 0.01590 0.05351 0.000001000.00000 81 D35 -0.16616 -0.07690 0.000001000.00000 82 D36 -0.16408 -0.06973 0.000001000.00000 83 D37 -0.05448 -0.05660 0.000001000.00000 84 D38 0.01409 0.11446 0.000001000.00000 85 D39 -0.16592 -0.03817 0.000001000.00000 86 D40 -0.05257 -0.06191 0.000001000.00000 87 D41 0.01600 0.10915 0.000001000.00000 88 D42 -0.16401 -0.04348 0.000001000.00000 RFO step: Lambda0=1.287274152D-07 Lambda=-8.20211812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041146 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00004 0.00000 0.00017 0.00017 2.61051 R2 4.04536 0.00009 0.00000 -0.00077 -0.00077 4.04459 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61064 0.00005 0.00000 -0.00008 -0.00008 2.61056 R6 2.03409 -0.00004 0.00000 -0.00002 -0.00002 2.03407 R7 4.04377 -0.00004 0.00000 0.00060 0.00060 4.04437 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.61064 0.00005 0.00000 -0.00008 -0.00008 2.61056 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 R13 2.61034 -0.00004 0.00000 0.00017 0.00017 2.61051 R14 2.03409 -0.00004 0.00000 -0.00002 -0.00002 2.03407 R15 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80411 -0.00002 0.00000 0.00013 0.00013 1.80425 A2 2.08824 0.00000 0.00000 0.00004 0.00004 2.08828 A3 2.07474 -0.00001 0.00000 -0.00034 -0.00034 2.07441 A4 1.76307 0.00005 0.00000 0.00075 0.00075 1.76382 A5 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59499 A6 2.00193 0.00000 0.00000 -0.00020 -0.00020 2.00173 A7 2.12349 0.00009 0.00000 0.00022 0.00022 2.12371 A8 2.05036 -0.00005 0.00000 -0.00032 -0.00032 2.05004 A9 2.05033 -0.00005 0.00000 -0.00033 -0.00033 2.05000 A10 1.80440 0.00000 0.00000 -0.00012 -0.00012 1.80429 A11 2.08821 -0.00001 0.00000 -0.00004 -0.00004 2.08817 A12 2.07447 -0.00001 0.00000 0.00010 0.00010 2.07458 A13 1.76346 0.00004 0.00000 0.00002 0.00002 1.76348 A14 1.59511 0.00001 0.00000 -0.00006 -0.00006 1.59506 A15 2.00177 0.00000 0.00000 0.00002 0.00002 2.00179 A16 1.80440 0.00000 0.00000 -0.00012 -0.00012 1.80429 A17 1.59511 0.00001 0.00000 -0.00006 -0.00006 1.59506 A18 1.76346 0.00004 0.00000 0.00002 0.00002 1.76348 A19 2.07447 -0.00001 0.00000 0.00010 0.00010 2.07458 A20 2.08821 -0.00001 0.00000 -0.00004 -0.00004 2.08817 A21 2.00177 0.00000 0.00000 0.00002 0.00002 2.00179 A22 2.12349 0.00009 0.00000 0.00022 0.00022 2.12371 A23 2.05033 -0.00005 0.00000 -0.00033 -0.00033 2.05000 A24 2.05036 -0.00005 0.00000 -0.00032 -0.00032 2.05004 A25 1.80411 -0.00002 0.00000 0.00013 0.00013 1.80425 A26 1.59492 -0.00001 0.00000 0.00007 0.00007 1.59499 A27 1.76307 0.00005 0.00000 0.00075 0.00075 1.76382 A28 2.07474 -0.00001 0.00000 -0.00034 -0.00034 2.07441 A29 2.08824 0.00000 0.00000 0.00004 0.00004 2.08828 A30 2.00193 0.00000 0.00000 -0.00020 -0.00020 2.00173 D1 1.13058 -0.00003 0.00000 -0.00007 -0.00007 1.13050 D2 -1.63946 0.00001 0.00000 0.00130 0.00130 -1.63816 D3 3.07100 0.00002 0.00000 0.00096 0.00096 3.07196 D4 0.30096 0.00006 0.00000 0.00234 0.00234 0.30330 D5 -0.60026 -0.00001 0.00000 -0.00012 -0.00012 -0.60038 D6 2.91289 0.00003 0.00000 0.00125 0.00125 2.91414 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00001 0.00000 0.00031 0.00031 -2.09664 D9 2.17032 0.00001 0.00000 0.00041 0.00041 2.17073 D10 -2.17032 -0.00001 0.00000 -0.00041 -0.00041 -2.17073 D11 2.01591 0.00000 0.00000 -0.00010 -0.00010 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00001 0.00000 -0.00031 -0.00031 2.09664 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00010 0.00010 -2.01581 D16 -1.13072 0.00003 0.00000 0.00020 0.00020 -1.13052 D17 -3.07182 -0.00002 0.00000 0.00028 0.00028 -3.07154 D18 0.60043 0.00003 0.00000 0.00009 0.00009 0.60052 D19 1.63932 -0.00001 0.00000 -0.00117 -0.00117 1.63815 D20 -0.30177 -0.00006 0.00000 -0.00110 -0.00110 -0.30287 D21 -2.91271 -0.00001 0.00000 -0.00128 -0.00128 -2.91399 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00007 0.00007 2.09684 D24 -2.17057 0.00000 0.00000 0.00008 0.00008 -2.17048 D25 2.17057 0.00000 0.00000 -0.00008 -0.00008 2.17048 D26 -2.01584 0.00000 0.00000 -0.00001 -0.00001 -2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 -0.00007 -0.00007 -2.09684 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 0.00000 0.00000 0.00001 0.00001 2.01586 D31 1.13072 -0.00003 0.00000 -0.00020 -0.00020 1.13052 D32 -1.63932 0.00001 0.00000 0.00117 0.00117 -1.63815 D33 -0.60043 -0.00003 0.00000 -0.00009 -0.00009 -0.60052 D34 2.91271 0.00001 0.00000 0.00128 0.00128 2.91399 D35 3.07182 0.00002 0.00000 -0.00028 -0.00028 3.07154 D36 0.30177 0.00006 0.00000 0.00110 0.00110 0.30287 D37 -1.13058 0.00003 0.00000 0.00007 0.00007 -1.13050 D38 0.60026 0.00001 0.00000 0.00012 0.00012 0.60038 D39 -3.07100 -0.00002 0.00000 -0.00096 -0.00096 -3.07196 D40 1.63946 -0.00001 0.00000 -0.00130 -0.00130 1.63816 D41 -2.91289 -0.00003 0.00000 -0.00125 -0.00125 -2.91414 D42 -0.30096 -0.00006 0.00000 -0.00234 -0.00234 -0.30330 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-3.457451D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 3.2253 1.5528 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0849 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5088 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.077 1.077 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5528 3.2253 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0849 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5088 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0849 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.077 1.077 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0849 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3682 64.1304 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 121.8533 112.7438 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.874 121.8235 112.8907 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0166 98.0841 111.1498 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 108.8235 112.3233 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7019 116.3228 107.7076 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6667 124.7991 124.7991 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4768 119.6694 115.5234 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4752 115.5234 119.6694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3846 100.0 64.1304 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6458 112.7438 121.8533 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8586 112.8907 121.8235 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0389 111.1498 98.0841 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3932 112.3233 108.8235 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6929 107.7076 116.3228 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3846 100.0 64.1304 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3932 112.3233 108.8235 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0389 111.1498 98.0841 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8586 112.8907 121.8235 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6458 112.7438 121.8533 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6929 107.7076 116.3228 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6667 124.7991 124.7991 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4752 115.5234 119.6694 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4768 119.6694 115.5234 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3682 64.1304 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 108.8235 112.3233 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0166 98.0841 111.1498 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.874 121.8235 112.8907 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6476 121.8533 112.7438 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7019 116.3228 107.7076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7773 95.8542 114.6455 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9344 -83.0634 -64.3123 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9553 179.1186 -127.2435 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2436 0.2009 53.7987 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3921 -1.1009 -4.8998 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8962 179.9815 176.1423 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1463 -116.9905 -119.9587 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3503 121.5695 119.2843 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3503 -121.5695 -119.2843 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5033 121.44 120.757 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1463 116.9905 119.9587 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5033 -121.44 -120.757 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7856 -114.6455 -95.8542 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0021 127.2435 -179.1186 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.402 4.8998 1.1009 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9264 64.3123 83.0634 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2901 -53.7987 -0.2009 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.886 -176.1423 -179.9815 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1363 119.9587 116.9905 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3643 -119.2843 -121.5695 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3643 119.2843 121.5695 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4994 -120.757 -121.44 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1363 -119.9587 -116.9905 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4994 120.757 121.44 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7856 114.6455 95.8542 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9264 -64.3123 -83.0634 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.402 -4.8998 -1.1009 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.886 176.1423 179.9815 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0021 -127.2435 179.1186 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2901 53.7987 0.2009 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7773 -95.8542 -114.6455 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3921 1.1009 4.8998 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9553 -179.1186 127.2435 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9344 83.0634 64.3123 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8962 -179.9815 -176.1423 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2436 -0.2009 -53.7987 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.650633 -0.696198 0.505728 2 6 0 1.973411 -0.275221 -0.622204 3 6 0 0.825705 0.488899 -0.536106 4 6 0 -0.570873 -0.820857 0.419480 5 6 0 0.159403 -1.976456 0.619001 6 6 0 1.253503 -2.006472 1.461692 7 1 0 3.501890 -1.342951 0.403817 8 1 0 2.137668 -0.823648 -1.533724 9 1 0 0.090567 -2.743485 -0.133029 10 1 0 1.244868 -1.395167 2.344958 11 1 0 1.836888 -2.904444 1.543068 12 1 0 2.675814 -0.053180 1.365857 13 1 0 0.289195 0.744256 -1.430689 14 1 0 0.738276 1.205307 0.259560 15 1 0 -0.692395 -0.136422 1.238474 16 1 0 -1.375794 -0.817225 -0.291447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412516 1.381492 0.000000 4 C 3.225071 2.802893 2.139868 0.000000 5 C 2.803234 2.779463 2.802893 1.381492 0.000000 6 C 2.140714 2.803234 3.225071 2.412516 1.381334 7 H 1.073924 2.128148 3.376551 4.106121 3.408791 8 H 2.106832 1.076392 2.106957 3.339342 3.142726 9 H 3.339661 3.142726 3.339342 2.106957 1.076392 10 H 2.418161 3.254091 3.467843 2.708176 2.120156 11 H 2.571888 3.408791 4.106121 3.376551 2.128148 12 H 1.074210 2.120156 2.708176 3.467843 3.254091 13 H 3.376538 2.128278 1.073932 2.571462 3.408863 14 H 2.708031 2.120149 1.074230 2.417600 3.253907 15 H 3.467867 3.253907 2.417600 1.074230 2.120149 16 H 4.106368 3.408863 2.571462 1.073932 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.571888 0.000000 8 H 3.339661 2.425869 0.000000 9 H 2.106832 3.726503 3.136614 0.000000 10 H 1.074210 2.977399 4.020933 3.048080 0.000000 11 H 1.073924 2.551154 3.726503 2.425869 1.808710 12 H 2.418161 1.808710 3.048080 4.020933 2.192527 13 H 4.106368 4.247735 2.426065 3.726622 4.443642 14 H 3.467867 3.761914 3.048086 4.020773 3.371645 15 H 2.708031 4.443466 4.020773 3.048086 2.561589 16 H 3.376538 4.954956 3.726622 2.426065 3.761984 11 12 13 14 15 11 H 0.000000 12 H 2.977399 0.000000 13 H 4.954956 3.761984 0.000000 14 H 4.443466 2.561589 1.808642 0.000000 15 H 3.761914 3.371645 2.977170 2.192106 0.000000 16 H 4.247735 4.443642 2.551133 2.977170 1.808642 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206243 1.070357 2 6 0 -0.414101 0.000020 1.389732 3 6 0 0.178442 -1.206273 1.069934 4 6 0 0.178442 -1.206273 -1.069934 5 6 0 -0.414101 0.000020 -1.389732 6 6 0 0.178442 1.206243 -1.070357 7 1 0 -0.340439 2.123827 1.275577 8 1 0 -1.475577 0.000007 1.568307 9 1 0 -1.475577 0.000007 -1.568307 10 1 0 1.249745 1.280861 -1.096263 11 1 0 -0.340439 2.123827 -1.275577 12 1 0 1.249745 1.280861 1.096263 13 1 0 -0.340200 -2.123908 1.275567 14 1 0 1.249770 -1.280728 1.096053 15 1 0 1.249770 -1.280728 -1.096053 16 1 0 -0.340200 -2.123908 -1.275567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353657 3.7581966 2.3802277 ********************************************************************** 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52301 -0.50441 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14572 0.17060 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12964 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25686 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37379 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46720 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86647 1.97376 2.11121 2.63427 Alpha virt. eigenvalues -- 2.69603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342026 0.439457 -0.105896 -0.020034 -0.032948 0.080885 2 C 0.439457 5.282056 0.439007 -0.033001 -0.086021 -0.032948 3 C -0.105896 0.439007 5.342160 0.081443 -0.033001 -0.020034 4 C -0.020034 -0.033001 0.081443 5.342160 0.439007 -0.105896 5 C -0.032948 -0.086021 -0.033001 0.439007 5.282056 0.439457 6 C 0.080885 -0.032948 -0.020034 -0.105896 0.439457 5.342026 7 H 0.392456 -0.044241 0.003247 0.000121 0.000419 -0.009485 8 H -0.043392 0.407760 -0.043390 0.000471 -0.000299 0.000471 9 H 0.000471 -0.000299 0.000471 -0.043390 0.407760 -0.043392 10 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395245 11 H -0.009485 0.000419 0.000121 0.003247 -0.044241 0.392456 12 H 0.395245 -0.054295 0.000918 0.000331 -0.000079 -0.016247 13 H 0.003248 -0.044218 0.392442 -0.009523 0.000419 0.000121 14 H 0.000921 -0.054301 0.395221 -0.016297 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016297 0.395221 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009523 0.392442 -0.044218 0.003248 7 8 9 10 11 12 1 C 0.392456 -0.043392 0.000471 -0.016247 -0.009485 0.395245 2 C -0.044241 0.407760 -0.000299 -0.000079 0.000419 -0.054295 3 C 0.003247 -0.043390 0.000471 0.000331 0.000121 0.000918 4 C 0.000121 0.000471 -0.043390 0.000918 0.003247 0.000331 5 C 0.000419 -0.000299 0.407760 -0.054295 -0.044241 -0.000079 6 C -0.009485 0.000471 -0.043392 0.395245 0.392456 -0.016247 7 H 0.468330 -0.002363 -0.000007 0.000225 -0.000080 -0.023469 8 H -0.002363 0.469517 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469517 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477296 -0.023469 -0.001573 11 H -0.000080 -0.000007 -0.002363 -0.023469 0.468330 0.000225 12 H -0.023469 0.002368 -0.000006 -0.001573 0.000225 0.477296 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000921 0.000332 0.000121 2 C -0.044218 -0.054301 -0.000075 0.000419 3 C 0.392442 0.395221 -0.016297 -0.009523 4 C -0.009523 -0.016297 0.395221 0.392442 5 C 0.000419 -0.000075 -0.054301 -0.044218 6 C 0.000121 0.000332 0.000921 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468352 -0.023468 0.000227 -0.000081 14 H -0.023468 0.477359 -0.001577 0.000227 15 H 0.000227 -0.001577 0.477359 -0.023468 16 H -0.000081 0.000227 -0.023468 0.468352 Mulliken charges: 1 1 C -0.427161 2 C -0.219641 3 C -0.427219 4 C -0.427219 5 C -0.219641 6 C -0.427161 7 H 0.214940 8 H 0.208834 9 H 0.208834 10 H 0.217646 11 H 0.214940 12 H 0.217646 13 H 0.214943 14 H 0.217656 15 H 0.217656 16 H 0.214943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010806 3 C 0.005381 4 C 0.005381 5 C -0.010806 6 C 0.005426 Electronic spatial extent (au): = 587.7998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7166 ZZ= -44.8223 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7534 YY= 3.1762 ZZ= -5.9296 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4137 YYY= 0.0039 ZZZ= 0.0000 XYY= -1.4216 XXY= 0.0021 XXZ= 0.0000 XZZ= -2.2592 YZZ= -0.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1436 YYYY= -307.7271 ZZZZ= -435.2046 XXXY= 0.0039 XXXZ= 0.0000 YYYX= 0.0022 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2212 XXZZ= -75.9813 YYZZ= -116.5106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288310788426D+02 E-N=-9.960082876203D+02 KE= 2.312136286700D+02 Symmetry A' KE= 1.154365888251D+02 Symmetry A" KE= 1.157770398449D+02 1\1\GINC-DYN1210-65\FTS\RHF\3-21G\C6H10\TC1309\04-Feb-2014\0\\# opt=qs t2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,2.65063 34327,-0.6961979449,0.5057281897\C,1.9734112331,-0.275220973,-0.622204 0998\C,0.825705289,0.4888990991,-0.5361057789\C,-0.5708730147,-0.82085 70655,0.4194801058\C,0.1594032546,-1.9764561461,0.6190012192\C,1.25350 30547,-2.0064718625,1.4616918222\H,3.5018904149,-1.342950708,0.4038166 808\H,2.137667901,-0.8236478521,-1.5337239566\H,0.0905669036,-2.743485 1742,-0.1330285482\H,1.2448684012,-1.3951672147,2.3449583658\H,1.83688 76516,-2.9044439859,1.543067616\H,2.675814053,-0.053180243,1.365857184 7\H,0.2891945075,0.7442556746,-1.4306885225\H,0.7382761031,1.205307374 8,0.2595603594\H,-0.6923951044,-0.1364222143,1.2384737564\H,-1.3757944 11,-0.8172246191,-0.2914470604\\Version=EM64M-G09RevD.01\State=1-A'\HF =-231.602802\RMSD=9.350e-09\RMSF=7.373e-05\Dipole=-0.0027583,0.038466, 0.0486914\Quadrupole=-0.5228773,-0.2957716,0.8186489,-2.6953921,1.9843 925,1.6977372\PG=CS [X(C6H10)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 1 minutes 41.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 13:36:01 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=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=1,140=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6506334327,-0.6961979449,0.5057281897 C,0,1.9734112331,-0.275220973,-0.6222040998 C,0,0.825705289,0.4888990991,-0.5361057789 C,0,-0.5708730147,-0.8208570655,0.4194801058 C,0,0.1594032546,-1.9764561461,0.6190012192 C,0,1.2535030547,-2.0064718625,1.4616918222 H,0,3.5018904149,-1.342950708,0.4038166808 H,0,2.137667901,-0.8236478521,-1.5337239566 H,0,0.0905669036,-2.7434851742,-0.1330285482 H,0,1.2448684012,-1.3951672147,2.3449583658 H,0,1.8368876516,-2.9044439859,1.543067616 H,0,2.675814053,-0.053180243,1.3658571847 H,0,0.2891945075,0.7442556746,-1.4306885225 H,0,0.7382761031,1.2053073748,0.2595603594 H,0,-0.6923951044,-0.1364222143,1.2384737564 H,0,-1.375794411,-0.8172246191,-0.2914470604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3682 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.874 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0166 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7019 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6667 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4768 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3846 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6458 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8586 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0389 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3932 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6929 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3846 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3932 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0389 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8586 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6458 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6929 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6667 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4768 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3682 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0166 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.874 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7019 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7773 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9344 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9553 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2436 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3921 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8962 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1463 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3503 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3503 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5033 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1463 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5033 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7856 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0021 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.402 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9264 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2901 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.886 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1363 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3643 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3643 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4994 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4994 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7856 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9264 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.402 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.886 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0021 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2901 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7773 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3921 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9553 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9344 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8962 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2436 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 2.650633 -0.696198 0.505728 2 6 0 1.973411 -0.275221 -0.622204 3 6 0 0.825705 0.488899 -0.536106 4 6 0 -0.570873 -0.820857 0.419480 5 6 0 0.159403 -1.976456 0.619001 6 6 0 1.253503 -2.006472 1.461692 7 1 0 3.501890 -1.342951 0.403817 8 1 0 2.137668 -0.823648 -1.533724 9 1 0 0.090567 -2.743485 -0.133029 10 1 0 1.244868 -1.395167 2.344958 11 1 0 1.836888 -2.904444 1.543068 12 1 0 2.675814 -0.053180 1.365857 13 1 0 0.289195 0.744256 -1.430689 14 1 0 0.738276 1.205307 0.259560 15 1 0 -0.692395 -0.136422 1.238474 16 1 0 -1.375794 -0.817225 -0.291447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412516 1.381492 0.000000 4 C 3.225071 2.802893 2.139868 0.000000 5 C 2.803234 2.779463 2.802893 1.381492 0.000000 6 C 2.140714 2.803234 3.225071 2.412516 1.381334 7 H 1.073924 2.128148 3.376551 4.106121 3.408791 8 H 2.106832 1.076392 2.106957 3.339342 3.142726 9 H 3.339661 3.142726 3.339342 2.106957 1.076392 10 H 2.418161 3.254091 3.467843 2.708176 2.120156 11 H 2.571888 3.408791 4.106121 3.376551 2.128148 12 H 1.074210 2.120156 2.708176 3.467843 3.254091 13 H 3.376538 2.128278 1.073932 2.571462 3.408863 14 H 2.708031 2.120149 1.074230 2.417600 3.253907 15 H 3.467867 3.253907 2.417600 1.074230 2.120149 16 H 4.106368 3.408863 2.571462 1.073932 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.571888 0.000000 8 H 3.339661 2.425869 0.000000 9 H 2.106832 3.726503 3.136614 0.000000 10 H 1.074210 2.977399 4.020933 3.048080 0.000000 11 H 1.073924 2.551154 3.726503 2.425869 1.808710 12 H 2.418161 1.808710 3.048080 4.020933 2.192527 13 H 4.106368 4.247735 2.426065 3.726622 4.443642 14 H 3.467867 3.761914 3.048086 4.020773 3.371645 15 H 2.708031 4.443466 4.020773 3.048086 2.561589 16 H 3.376538 4.954956 3.726622 2.426065 3.761984 11 12 13 14 15 11 H 0.000000 12 H 2.977399 0.000000 13 H 4.954956 3.761984 0.000000 14 H 4.443466 2.561589 1.808642 0.000000 15 H 3.761914 3.371645 2.977170 2.192106 0.000000 16 H 4.247735 4.443642 2.551133 2.977170 1.808642 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206243 1.070357 2 6 0 -0.414101 0.000020 1.389732 3 6 0 0.178442 -1.206273 1.069934 4 6 0 0.178442 -1.206273 -1.069934 5 6 0 -0.414101 0.000020 -1.389732 6 6 0 0.178442 1.206243 -1.070357 7 1 0 -0.340439 2.123827 1.275577 8 1 0 -1.475577 0.000007 1.568307 9 1 0 -1.475577 0.000007 -1.568307 10 1 0 1.249745 1.280861 -1.096263 11 1 0 -0.340439 2.123827 -1.275577 12 1 0 1.249745 1.280861 1.096263 13 1 0 -0.340200 -2.123908 1.275567 14 1 0 1.249770 -1.280728 1.096053 15 1 0 1.249770 -1.280728 -1.096053 16 1 0 -0.340200 -2.123908 -1.275567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353657 3.7581966 2.3802277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8310788426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "chair_optfreq_qst2_part_e_angle_change.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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801977 A.U. after 1 cycles NFock= 1 Conv=0.71D-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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.45D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.51D-12 6.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.33D-13 1.89D-07. InvSVY: IOpt=1 It= 1 EMax= 4.11D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.08D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.27D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.20D-07 1.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.13D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-13 8.08D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03909 -0.94464 -0.87849 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54063 -0.52301 -0.50441 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31334 -0.29213 Alpha virt. eigenvalues -- 0.14572 0.17060 0.26435 0.28743 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38690 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48115 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01012 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12964 1.16196 1.18651 Alpha virt. eigenvalues -- 1.25686 1.25812 1.31749 1.32587 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37379 1.40841 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46720 1.47406 1.61228 1.78581 Alpha virt. eigenvalues -- 1.84897 1.86647 1.97376 2.11121 2.63427 Alpha virt. eigenvalues -- 2.69603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342026 0.439457 -0.105896 -0.020034 -0.032948 0.080885 2 C 0.439457 5.282056 0.439007 -0.033001 -0.086021 -0.032948 3 C -0.105896 0.439007 5.342160 0.081443 -0.033001 -0.020034 4 C -0.020034 -0.033001 0.081443 5.342160 0.439007 -0.105896 5 C -0.032948 -0.086021 -0.033001 0.439007 5.282056 0.439457 6 C 0.080885 -0.032948 -0.020034 -0.105896 0.439457 5.342026 7 H 0.392456 -0.044241 0.003247 0.000121 0.000419 -0.009485 8 H -0.043392 0.407760 -0.043390 0.000471 -0.000299 0.000471 9 H 0.000471 -0.000299 0.000471 -0.043390 0.407760 -0.043392 10 H -0.016247 -0.000079 0.000331 0.000918 -0.054295 0.395245 11 H -0.009485 0.000419 0.000121 0.003247 -0.044241 0.392456 12 H 0.395245 -0.054295 0.000918 0.000331 -0.000079 -0.016247 13 H 0.003248 -0.044218 0.392442 -0.009523 0.000419 0.000121 14 H 0.000921 -0.054301 0.395221 -0.016297 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016297 0.395221 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009523 0.392442 -0.044218 0.003248 7 8 9 10 11 12 1 C 0.392456 -0.043392 0.000471 -0.016247 -0.009485 0.395245 2 C -0.044241 0.407760 -0.000299 -0.000079 0.000419 -0.054295 3 C 0.003247 -0.043390 0.000471 0.000331 0.000121 0.000918 4 C 0.000121 0.000471 -0.043390 0.000918 0.003247 0.000331 5 C 0.000419 -0.000299 0.407760 -0.054295 -0.044241 -0.000079 6 C -0.009485 0.000471 -0.043392 0.395245 0.392456 -0.016247 7 H 0.468330 -0.002363 -0.000007 0.000225 -0.000080 -0.023469 8 H -0.002363 0.469517 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469517 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477296 -0.023469 -0.001573 11 H -0.000080 -0.000007 -0.002363 -0.023469 0.468330 0.000225 12 H -0.023469 0.002368 -0.000006 -0.001573 0.000225 0.477296 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002369 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002369 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000921 0.000332 0.000121 2 C -0.044218 -0.054301 -0.000075 0.000419 3 C 0.392442 0.395221 -0.016297 -0.009523 4 C -0.009523 -0.016297 0.395221 0.392442 5 C 0.000419 -0.000075 -0.054301 -0.044218 6 C 0.000121 0.000332 0.000921 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468352 -0.023468 0.000227 -0.000081 14 H -0.023468 0.477359 -0.001577 0.000227 15 H 0.000227 -0.001577 0.477359 -0.023468 16 H -0.000081 0.000227 -0.023468 0.468352 Mulliken charges: 1 1 C -0.427161 2 C -0.219641 3 C -0.427219 4 C -0.427219 5 C -0.219641 6 C -0.427161 7 H 0.214940 8 H 0.208834 9 H 0.208834 10 H 0.217646 11 H 0.214940 12 H 0.217646 13 H 0.214943 14 H 0.217656 15 H 0.217656 16 H 0.214943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005426 2 C -0.010806 3 C 0.005381 4 C 0.005381 5 C -0.010806 6 C 0.005426 APT charges: 1 1 C 0.064046 2 C -0.168527 3 C 0.064267 4 C 0.064267 5 C -0.168527 6 C 0.064046 7 H 0.004966 8 H 0.022936 9 H 0.022936 10 H 0.003793 11 H 0.004966 12 H 0.003793 13 H 0.004829 14 H 0.003691 15 H 0.003691 16 H 0.004829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072804 2 C -0.145591 3 C 0.072786 4 C 0.072786 5 C -0.145591 6 C 0.072804 Electronic spatial extent (au): = 587.7998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1394 YY= -35.7166 ZZ= -44.8223 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7534 YY= 3.1762 ZZ= -5.9296 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4137 YYY= 0.0039 ZZZ= 0.0000 XYY= -1.4216 XXY= 0.0021 XXZ= 0.0000 XZZ= -2.2592 YZZ= -0.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1436 YYYY= -307.7271 ZZZZ= -435.2046 XXXY= 0.0039 XXXZ= 0.0000 YYYX= 0.0022 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2212 XXZZ= -75.9813 YYZZ= -116.5106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288310788426D+02 E-N=-9.960082875890D+02 KE= 2.312136286563D+02 Symmetry A' KE= 1.154365888182D+02 Symmetry A" KE= 1.157770398381D+02 Exact polarizability: 50.330 0.009 74.242 0.000 0.000 63.759 Approx polarizability: 47.589 0.015 74.164 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9950 -4.6264 0.0005 0.0010 0.0012 2.8675 Low frequencies --- 3.4446 155.1707 382.0530 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3262649 1.1498291 6.2300528 Diagonal vibrational hyperpolarizability: -0.5507692 -0.1059709 0.0000000 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 -- -839.9950 155.1705 382.0530 Red. masses -- 8.4417 2.2250 5.3995 Frc consts -- 3.5094 0.0316 0.4644 IR Inten -- 1.5838 0.0000 0.0607 Raman Activ -- 27.0464 0.1948 42.3715 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2021 441.9231 459.3647 Red. masses -- 4.5455 2.1409 2.1539 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0002 12.1308 0.0038 Raman Activ -- 21.1161 18.2175 1.8037 Depolar (P) -- 0.7500 0.7500 0.1148 Depolar (U) -- 0.8571 0.8571 0.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.16 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.16 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8878 494.2665 858.6047 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8136 0.0417 0.1302 Raman Activ -- 0.6311 8.2058 5.1519 Depolar (P) -- 0.7500 0.1976 0.7310 Depolar (U) -- 0.8571 0.3300 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.01 0.08 -0.22 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.01 0.08 0.22 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.12 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.12 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1386 872.2509 886.2692 Red. masses -- 1.2611 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5123 71.5309 7.6331 Raman Activ -- 1.1137 6.2489 0.6522 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.02 0.00 3 6 0.04 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.04 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.02 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 13 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.38 0.02 -0.02 0.12 -0.01 0.18 -0.18 15 1 0.03 -0.12 -0.38 -0.02 0.02 0.12 -0.01 0.18 0.18 16 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1909 1085.0929 1106.0102 Red. masses -- 1.2292 1.0424 1.8263 Frc consts -- 0.6972 0.7231 1.3162 IR Inten -- 0.0001 0.0001 2.6291 Raman Activ -- 0.7684 3.8108 7.0558 Depolar (P) -- 0.7500 0.7500 0.0511 Depolar (U) -- 0.8571 0.8571 0.0973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1993 1131.2195 1160.5699 Red. masses -- 1.0767 1.9126 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2052 26.4976 0.1513 Raman Activ -- 0.0001 0.1113 19.3440 Depolar (P) -- 0.3523 0.7500 0.3178 Depolar (U) -- 0.5210 0.8571 0.4823 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5588 1188.0622 1197.9317 Red. masses -- 1.2208 1.2203 1.2365 Frc consts -- 0.9721 1.0149 1.0455 IR Inten -- 31.5262 0.0000 0.0032 Raman Activ -- 2.9922 5.4987 6.9264 Depolar (P) -- 0.7500 0.1513 0.7500 Depolar (U) -- 0.8571 0.2628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.03 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.37 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.37 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.2465 1396.3567 1403.1097 Red. masses -- 1.2711 1.4485 2.0923 Frc consts -- 1.1115 1.6640 2.4270 IR Inten -- 20.3958 3.4905 2.1078 Raman Activ -- 3.2232 7.0382 2.6018 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 13 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6686 1423.4083 1582.9856 Red. masses -- 1.8758 1.3465 1.3355 Frc consts -- 2.2212 1.6074 1.9717 IR Inten -- 0.1055 0.0000 10.4304 Raman Activ -- 9.9448 8.9041 0.0180 Depolar (P) -- 0.0502 0.7500 0.7466 Depolar (U) -- 0.0956 0.8571 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.20 0.03 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.20 0.03 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7122 1671.4292 1686.9974 Red. masses -- 1.1982 1.2694 1.4883 Frc consts -- 1.8066 2.0894 2.4955 IR Inten -- 0.0000 0.5737 0.5427 Raman Activ -- 9.3523 3.5313 22.6843 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.01 0.06 0.02 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.03 0.09 -0.01 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.03 0.09 0.01 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.01 0.06 -0.02 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.17 -0.03 -0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.01 0.23 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.01 0.23 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.03 -0.24 0.07 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.17 -0.03 0.06 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.03 -0.24 -0.07 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.35 -0.11 0.06 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.07 -0.41 0.11 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.07 -0.41 -0.11 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.35 -0.11 -0.06 31 32 33 A' A" A" Frequencies -- 1687.1488 1747.5839 3301.9322 Red. masses -- 1.2533 2.8562 1.0715 Frc consts -- 2.1019 5.1395 6.8833 IR Inten -- 7.9761 0.0000 0.5325 Raman Activ -- 11.2577 22.4340 20.9943 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.03 0.12 -0.02 0.00 0.02 0.00 2 6 0.02 0.02 -0.02 0.00 -0.22 0.00 0.05 0.00 -0.01 3 6 -0.03 0.04 0.01 -0.03 0.12 0.02 0.01 -0.02 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.12 0.02 -0.01 0.02 0.00 5 6 0.02 0.02 0.02 0.00 0.22 0.00 -0.05 0.00 -0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 -0.02 0.00 -0.02 0.00 7 1 0.38 0.17 0.00 -0.20 0.00 -0.01 0.12 -0.21 -0.04 8 1 0.03 -0.05 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 9 1 0.03 -0.05 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 10 1 -0.07 0.39 -0.08 -0.08 0.30 -0.01 0.17 0.01 0.00 11 1 0.38 0.17 0.00 0.20 0.00 -0.01 -0.12 0.21 -0.04 12 1 -0.07 0.39 0.08 0.08 -0.30 -0.01 -0.17 -0.01 0.00 13 1 0.26 -0.14 -0.03 0.20 0.00 0.01 0.13 0.22 -0.05 14 1 -0.05 -0.24 0.04 -0.07 -0.30 0.01 -0.19 0.01 0.00 15 1 -0.05 -0.24 -0.04 0.07 0.30 0.01 0.19 -0.01 0.00 16 1 0.26 -0.14 0.03 -0.20 0.00 0.01 -0.13 -0.22 -0.05 34 35 36 A" A' A" Frequencies -- 3303.0164 3307.1527 3309.0511 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9338 IR Inten -- 0.0094 27.3509 30.9577 Raman Activ -- 26.9308 77.9514 1.9693 Depolar (P) -- 0.7500 0.6971 0.7500 Depolar (U) -- 0.8571 0.8215 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.27 -0.05 -0.09 0.15 0.03 0.10 -0.18 -0.03 8 1 -0.02 0.00 0.00 0.64 0.00 -0.11 0.40 0.00 -0.07 9 1 0.02 0.00 0.00 0.64 0.00 0.11 -0.40 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 11 1 -0.16 0.27 -0.05 -0.09 0.15 -0.03 -0.10 0.18 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 13 1 -0.15 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.15 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.6313 3324.7538 3379.9414 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9316 7.5054 IR Inten -- 30.9697 1.1295 0.0006 Raman Activ -- 0.3199 361.5058 23.3347 Depolar (P) -- 0.6417 0.0783 0.7500 Depolar (U) -- 0.7818 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.16 0.27 0.06 -0.18 0.33 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.02 0.00 11 1 0.17 -0.29 0.06 -0.16 0.27 -0.06 0.18 -0.33 0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.37 -0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3384.0302 3397.0095 3403.8261 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5740 7.6038 IR Inten -- 1.5583 12.5499 40.0185 Raman Activ -- 36.0383 92.0573 97.6389 Depolar (P) -- 0.7500 0.7500 0.6055 Depolar (U) -- 0.8571 0.8571 0.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.19 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.31 -0.03 0.00 0.33 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.19 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.31 0.03 0.00 0.33 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.32 -0.07 -0.17 -0.32 0.07 -0.16 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.32 -0.07 -0.17 -0.32 -0.07 -0.16 -0.30 -0.06 ------------------- - 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 -- 397.92628 480.21468 758.22208 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11423 Rotational constants (GHZ): 4.53537 3.75820 2.38023 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.0 (Joules/Mol) 95.30234 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.26 549.69 568.61 635.83 660.92 (Kelvin) 661.68 711.14 1235.34 1244.74 1254.97 1275.14 1411.71 1561.20 1591.30 1610.28 1627.57 1669.80 1672.66 1709.35 1723.55 1752.78 2009.04 2018.76 2039.71 2047.96 2277.56 2301.63 2404.81 2427.21 2427.43 2514.38 4750.74 4752.30 4758.25 4760.98 4773.33 4783.57 4862.98 4868.86 4887.53 4897.34 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257642D-56 -56.588983 -130.300948 Total V=0 0.185368D+14 13.268036 30.550781 Vib (Bot) 0.646928D-69 -69.189144 -159.313891 Vib (Bot) 1 0.130477D+01 0.115533 0.266025 Vib (Bot) 2 0.472567D+00 -0.325537 -0.749576 Vib (Bot) 3 0.452579D+00 -0.344306 -0.792793 Vib (Bot) 4 0.390580D+00 -0.408290 -0.940123 Vib (Bot) 5 0.370463D+00 -0.431256 -0.993003 Vib (Bot) 6 0.369881D+00 -0.431938 -0.994573 Vib (Bot) 7 0.334208D+00 -0.475984 -1.095993 Vib (V=0) 0.465452D+01 0.667875 1.537838 Vib (V=0) 1 0.189729D+01 0.278134 0.640427 Vib (V=0) 2 0.118798D+01 0.074810 0.172256 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113447D+01 0.054793 0.126166 Vib (V=0) 5 0.112229D+01 0.050104 0.115370 Vib (V=0) 6 0.112194D+01 0.049970 0.115061 Vib (V=0) 7 0.110141D+01 0.041949 0.096592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136259D+06 5.134364 11.822309 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021418 -0.000068544 -0.000114841 2 6 0.000162810 0.000150005 0.000048884 3 6 -0.000159803 -0.000111037 -0.000008661 4 6 0.000059995 0.000095097 -0.000159054 5 6 -0.000067237 -0.000065740 0.000206290 6 6 -0.000009006 -0.000097077 -0.000094024 7 1 0.000043416 0.000056115 -0.000008619 8 1 -0.000073104 -0.000056224 0.000063529 9 1 0.000071123 0.000079037 -0.000035156 10 1 0.000003793 0.000023250 -0.000003913 11 1 -0.000043426 -0.000025328 0.000050802 12 1 -0.000020294 0.000000660 0.000012569 13 1 0.000043151 0.000046171 -0.000012438 14 1 0.000014878 0.000013305 -0.000002642 15 1 -0.000009966 -0.000009995 0.000014358 16 1 -0.000037747 -0.000029697 0.000042915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206290 RMS 0.000073728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091056 RMS 0.000030541 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00918 0.01561 0.01653 Eigenvalues --- 0.01700 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04919 0.04996 0.05482 0.05884 0.06442 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07536 Eigenvalues --- 0.08521 0.08737 0.10152 0.13074 0.13200 Eigenvalues --- 0.14248 0.16299 0.22102 0.38558 0.38608 Eigenvalues --- 0.38959 0.39094 0.39280 0.39613 0.39769 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48027 Eigenvalues --- 0.48507 0.57792 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55525 0.55493 0.15004 0.15004 -0.14989 R13 D21 D34 D41 D6 1 -0.14989 0.11758 -0.11758 -0.11752 0.11752 Angle between quadratic step and forces= 59.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048040 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 7.05D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00004 0.00000 0.00021 0.00021 2.61055 R2 4.04536 0.00009 0.00000 -0.00138 -0.00138 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61064 0.00005 0.00000 -0.00009 -0.00009 2.61055 R6 2.03409 -0.00004 0.00000 -0.00004 -0.00004 2.03404 R7 4.04377 -0.00004 0.00000 0.00022 0.00022 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R10 2.61064 0.00005 0.00000 -0.00009 -0.00009 2.61055 R11 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61034 -0.00004 0.00000 0.00021 0.00021 2.61055 R14 2.03409 -0.00004 0.00000 -0.00004 -0.00004 2.03404 R15 2.02996 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80411 -0.00002 0.00000 0.00030 0.00030 1.80442 A2 2.08824 0.00000 0.00000 -0.00015 -0.00015 2.08810 A3 2.07474 -0.00001 0.00000 -0.00036 -0.00036 2.07439 A4 1.76307 0.00005 0.00000 0.00099 0.00099 1.76406 A5 1.59492 -0.00001 0.00000 0.00021 0.00021 1.59513 A6 2.00193 0.00000 0.00000 -0.00027 -0.00028 2.00165 A7 2.12349 0.00009 0.00000 0.00031 0.00031 2.12379 A8 2.05036 -0.00005 0.00000 -0.00046 -0.00046 2.04989 A9 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A10 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A11 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A12 2.07447 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A13 1.76346 0.00004 0.00000 0.00060 0.00060 1.76406 A14 1.59511 0.00001 0.00000 0.00001 0.00001 1.59512 A15 2.00177 0.00000 0.00000 -0.00012 -0.00012 2.00165 A16 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59511 0.00001 0.00000 0.00001 0.00001 1.59512 A18 1.76346 0.00004 0.00000 0.00060 0.00060 1.76406 A19 2.07447 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A20 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 2.00177 0.00000 0.00000 -0.00012 -0.00012 2.00165 A22 2.12349 0.00009 0.00000 0.00031 0.00031 2.12379 A23 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A24 2.05036 -0.00005 0.00000 -0.00046 -0.00046 2.04989 A25 1.80411 -0.00002 0.00000 0.00030 0.00030 1.80442 A26 1.59492 -0.00001 0.00000 0.00021 0.00021 1.59513 A27 1.76307 0.00005 0.00000 0.00099 0.00099 1.76406 A28 2.07474 -0.00001 0.00000 -0.00036 -0.00036 2.07439 A29 2.08824 0.00000 0.00000 -0.00015 -0.00015 2.08810 A30 2.00193 0.00000 0.00000 -0.00027 -0.00028 2.00165 D1 1.13058 -0.00003 0.00000 -0.00043 -0.00043 1.13015 D2 -1.63946 0.00001 0.00000 0.00146 0.00146 -1.63800 D3 3.07100 0.00002 0.00000 0.00094 0.00094 3.07194 D4 0.30096 0.00006 0.00000 0.00283 0.00283 0.30379 D5 -0.60026 -0.00001 0.00000 -0.00074 -0.00074 -0.60100 D6 2.91289 0.00003 0.00000 0.00115 0.00115 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00001 0.00000 0.00026 0.00026 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D11 2.01591 0.00000 0.00000 -0.00012 -0.00012 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00001 0.00000 -0.00026 -0.00026 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00000 0.00000 0.00012 0.00012 -2.01580 D16 -1.13072 0.00003 0.00000 0.00057 0.00057 -1.13015 D17 -3.07182 -0.00002 0.00000 -0.00013 -0.00013 -3.07194 D18 0.60043 0.00003 0.00000 0.00057 0.00057 0.60100 D19 1.63932 -0.00001 0.00000 -0.00132 -0.00132 1.63800 D20 -0.30177 -0.00006 0.00000 -0.00202 -0.00202 -0.30379 D21 -2.91271 -0.00001 0.00000 -0.00133 -0.00133 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D24 -2.17057 0.00000 0.00000 -0.00013 -0.00013 -2.17070 D25 2.17057 0.00000 0.00000 0.00013 0.00013 2.17070 D26 -2.01584 0.00000 0.00000 0.00005 0.00005 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00001 0.00000 0.00009 0.00009 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 0.00000 0.00000 -0.00005 -0.00005 2.01580 D31 1.13072 -0.00003 0.00000 -0.00057 -0.00057 1.13015 D32 -1.63932 0.00001 0.00000 0.00132 0.00132 -1.63800 D33 -0.60043 -0.00003 0.00000 -0.00057 -0.00057 -0.60100 D34 2.91271 0.00001 0.00000 0.00133 0.00133 2.91404 D35 3.07182 0.00002 0.00000 0.00013 0.00013 3.07194 D36 0.30177 0.00006 0.00000 0.00202 0.00202 0.30379 D37 -1.13058 0.00003 0.00000 0.00043 0.00043 -1.13015 D38 0.60026 0.00001 0.00000 0.00074 0.00074 0.60100 D39 -3.07100 -0.00002 0.00000 -0.00094 -0.00094 -3.07194 D40 1.63946 -0.00001 0.00000 -0.00146 -0.00146 1.63800 D41 -2.91289 -0.00003 0.00000 -0.00115 -0.00115 -2.91404 D42 -0.30096 -0.00006 0.00000 -0.00283 -0.00283 -0.30379 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001601 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-5.132927D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6476 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.874 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0166 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7019 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6667 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4768 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4752 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3846 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6458 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8586 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0389 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3932 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6929 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3846 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3932 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0389 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8586 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6458 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6929 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6667 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4752 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4768 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3682 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0166 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.874 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6476 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7019 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7773 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9344 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9553 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2436 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3921 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8962 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1463 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3503 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3503 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5033 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1463 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5033 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7856 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0021 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.402 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9264 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2901 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.886 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1363 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3643 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3643 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4994 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1363 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4994 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7856 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9264 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.402 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.886 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0021 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2901 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7773 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3921 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9553 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9344 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8962 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2436 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-DYN1210-65\Freq\RHF\3-21G\C6H10\TC1309\04-Feb-2014\0\\#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Card Re quired\\0,1\C,2.6506334327,-0.6961979449,0.5057281897\C,1.9734112331,- 0.275220973,-0.6222040998\C,0.825705289,0.4888990991,-0.5361057789\C,- 0.5708730147,-0.8208570655,0.4194801058\C,0.1594032546,-1.9764561461,0 .6190012192\C,1.2535030547,-2.0064718625,1.4616918222\H,3.5018904149,- 1.342950708,0.4038166808\H,2.137667901,-0.8236478521,-1.5337239566\H,0 .0905669036,-2.7434851742,-0.1330285482\H,1.2448684012,-1.3951672147,2 .3449583658\H,1.8368876516,-2.9044439859,1.543067616\H,2.675814053,-0. 053180243,1.3658571847\H,0.2891945075,0.7442556746,-1.4306885225\H,0.7 382761031,1.2053073748,0.2595603594\H,-0.6923951044,-0.1364222143,1.23 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 13:36:06 2014.