Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 21-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 1.04285 -2.76029 0.42297 C 1.13577 -1.57271 -0.13671 C 0.58693 -0.29705 0.45335 C -0.50079 0.04195 -0.60173 C -0.31902 -1.11931 -1.54785 C -1.21672 -2.05607 -1.76881 H 1.439 -3.64055 -0.04644 H 1.61854 -1.47068 -1.09396 H 0.63239 -1.16334 -2.05052 H -2.17687 -2.04595 -1.28621 H -1.03173 -2.87052 -2.44303 H 0.56864 -2.90162 1.37693 H 1.33145 0.49043 0.51651 H 0.16956 -0.43698 1.44478 H -1.49511 0.08183 -0.16994 H -0.30617 1.00081 -1.07198 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06948 -2.00201 -0.58412 C 1.25125 -3.16327 -1.53024 C 0.35355 -4.10003 -1.75119 C 2.61312 -4.80425 0.44059 C 2.70604 -3.61667 -0.11909 C 2.1572 -2.34101 0.47097 H 1.2641 -1.04314 -1.05436 H 2.20266 -3.2073 -2.0329 H 3.18881 -3.51464 -1.07634 H 1.73983 -2.48094 1.4624 H 2.90172 -1.55353 0.53413 H 0.07516 -1.96213 -0.15233 H 0.53854 -4.91448 -2.42542 H -0.6066 -4.08991 -1.26859 H 2.13891 -4.94558 1.39454 H 3.00927 -5.68451 -0.02882 Iteration 1 RMS(Cart)= 0.07172063 RMS(Int)= 0.62639395 Iteration 2 RMS(Cart)= 0.04808611 RMS(Int)= 0.62384897 Iteration 3 RMS(Cart)= 0.04613060 RMS(Int)= 0.62421165 Iteration 4 RMS(Cart)= 0.04103659 RMS(Int)= 0.62743671 Iteration 5 RMS(Cart)= 0.03685491 RMS(Int)= 0.63275564 Iteration 6 RMS(Cart)= 0.03351060 RMS(Int)= 0.63900564 Iteration 7 RMS(Cart)= 0.03184310 RMS(Int)= 0.64369107 Iteration 8 RMS(Cart)= 0.00311911 RMS(Int)= 0.64571284 Iteration 9 RMS(Cart)= 0.00124530 RMS(Int)= 0.64646797 Iteration 10 RMS(Cart)= 0.00047029 RMS(Int)= 0.64674786 Iteration 11 RMS(Cart)= 0.00018061 RMS(Int)= 0.64685171 Iteration 12 RMS(Cart)= 0.00007117 RMS(Int)= 0.64689035 Iteration 13 RMS(Cart)= 0.00002904 RMS(Int)= 0.64690479 Iteration 14 RMS(Cart)= 0.00001235 RMS(Int)= 0.64691021 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691227 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691305 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691336 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691348 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691352 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691354 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691355 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691355 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691356 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691356 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691356 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691356 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691356 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1821 0.1773 0.9738 2 6.0958 4.5482 -1.5807 -1.5476 0.9791 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0095 0.0095 5 2.8514 2.6736 -0.1821 -0.1778 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 4.4820 1.5807 1.5476 0.9791 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0095 -0.0095 10 2.8514 2.6736 -0.1821 -0.1778 0.9762 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6645 0.1821 0.1773 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1191 1.4262 0.3131 0.3071 0.9808 18 2.1270 2.1097 -0.0796 -0.0173 0.2174 19 2.1262 2.0908 -0.0783 -0.0354 0.4520 20 1.7117 1.7272 0.1145 0.0155 0.1357 21 1.8994 1.9246 0.0304 0.0251 0.8270 22 2.0300 2.0091 -0.0750 -0.0209 0.2784 23 2.1784 2.1785 0.0000 0.0002 24 2.0888 2.0530 -0.0364 -0.0357 0.9812 25 2.0159 2.0516 0.0364 0.0356 0.9786 26 1.7453 1.4392 -0.3131 -0.3061 0.9778 27 1.9677 2.0947 0.0796 0.1270 1.5951 28 1.9696 2.0756 0.0783 0.1060 1.3534 29 1.9408 1.9080 -0.1145 -0.0328 0.2860 30 1.9602 1.9180 -0.0304 -0.0422 1.3900 31 1.8800 1.9460 0.0750 0.0660 0.8805 32 1.7453 1.4392 -0.3131 -0.3061 0.9778 33 1.9602 1.9180 -0.0304 -0.0422 1.3900 34 1.9408 1.9080 -0.1145 -0.0328 0.2860 35 1.9696 2.0756 0.0783 0.1060 1.3534 36 1.9677 2.0947 0.0796 0.1270 1.5951 37 1.8800 1.9460 0.0750 0.0660 0.8805 38 2.1784 2.1785 0.0000 0.0002 39 2.0159 2.0516 0.0364 0.0356 0.9786 40 2.0888 2.0530 -0.0364 -0.0357 0.9812 41 1.1191 1.4262 0.3131 0.3071 0.9808 42 1.8994 1.9246 0.0304 0.0251 0.8270 43 1.7117 1.7272 0.1145 0.0155 0.1357 44 2.1262 2.0908 -0.0783 -0.0354 0.4520 45 2.1270 2.1097 -0.0796 -0.0173 0.2174 46 2.0300 2.0091 -0.0750 -0.0209 0.2784 47 1.6732 1.8367 0.1640 0.1635 0.9972 48 -1.4496 -1.2931 0.1636 0.1565 0.9565 49 3.1259 -2.7791 -2.6728 -5.9051 2.2093 50 0.0031 0.3742 0.4685 0.3711 0.7922 51 -0.0190 -0.0599 -0.0329 -0.0408 1.2425 52 3.1414 3.0935 -0.0332 -0.0478 1.4406 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0732 -0.0255 -0.0314 1.2320 55 2.1222 2.0967 -0.0200 -0.0254 1.2733 56 -2.1222 -2.0967 0.0200 0.0254 1.2733 57 2.1192 2.1133 -0.0055 -0.0059 58 0.0000 0.0000 0.0000 0.0000 59 2.0418 2.0732 0.0255 0.0314 1.2320 60 0.0000 0.0000 0.0000 0.0000 61 -2.1192 -2.1133 0.0055 0.0059 62 -2.0012 -1.8433 0.1640 0.1579 0.9629 63 2.2196 2.5550 -2.6728 0.3354 -0.1255 64 0.0847 0.0522 -0.0329 -0.0326 0.9908 65 1.1223 1.2866 0.1636 0.1642 1.0036 66 -0.9400 -0.5983 0.4685 0.3417 0.7294 67 -3.0749 -3.1012 -0.0332 -0.0262 0.7900 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0611 -0.0255 -0.0316 1.2422 70 -2.0822 -2.0810 -0.0200 0.0012 -0.0597 71 2.0822 2.0810 0.0200 -0.0012 -0.0597 72 -2.1082 -2.1411 -0.0055 -0.0328 73 0.0000 0.0000 0.0000 0.0000 74 -2.0927 -2.0611 0.0255 0.0316 1.2422 75 0.0000 0.0000 0.0000 0.0000 76 2.1082 2.1411 0.0055 0.0328 77 2.0012 1.8433 -0.1640 -0.1579 0.9629 78 -1.1223 -1.2866 -0.1636 -0.1642 1.0036 79 -0.0847 -0.0522 0.0329 0.0326 0.9908 80 3.0749 3.1012 0.0332 0.0262 0.7900 81 -2.2196 -2.5550 2.6728 -0.3354 -0.1255 82 0.9400 0.5983 -0.4685 -0.3417 0.7294 83 -1.6732 -1.8367 -0.1640 -0.1635 0.9972 84 0.0190 0.0599 0.0329 0.0408 1.2425 85 -3.1259 2.7791 2.6728 5.9051 2.2093 86 1.4496 1.2931 -0.1636 -0.1565 0.9565 87 -3.1414 -3.0935 0.0332 0.0478 1.4406 88 -0.0031 -0.3742 -0.4685 -0.3711 0.7922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4068 3.2258 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3718 1.5528 3.2258 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7159 64.1212 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8753 121.8674 112.742 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7953 121.8235 112.8495 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9623 98.0719 111.1975 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.2697 108.8299 112.3116 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1125 116.3088 107.7151 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8215 124.8113 124.8113 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6296 119.6776 115.5031 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.5456 115.5031 119.6776 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4597 100.0 64.1212 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.02 112.742 121.8674 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.9224 112.8495 121.8235 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.3208 111.1975 98.0719 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.8919 112.3116 108.8299 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4985 107.7151 116.3088 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4597 100.0 64.1212 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.8919 112.3116 108.8299 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.3208 111.1975 98.0719 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.9224 112.8495 121.8235 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.02 112.742 121.8674 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4985 107.7151 116.3088 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8215 124.8113 124.8113 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5456 115.5031 119.6776 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6296 119.6776 115.5031 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7159 64.1212 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.2697 108.8299 112.3116 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9623 98.0719 111.1975 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7953 121.8235 112.8495 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.8753 121.8674 112.742 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.1125 116.3088 107.7151 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2368 95.8679 114.6583 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.0885 -83.0555 -64.3054 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2333 179.1021 -127.176 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.4414 0.1787 53.8604 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4292 -1.0901 -4.8552 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.2455 179.9865 176.1812 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.7847 -116.9869 -119.9055 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.1343 121.5923 119.3022 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1343 -121.5923 -119.3022 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.081 121.4207 120.7923 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.7847 116.9869 119.9055 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -121.081 -121.4207 -120.7923 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6115 -114.6583 -95.8679 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.3916 127.176 -179.1021 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.9899 4.8552 1.0901 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.7143 64.3054 83.0555 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2826 -53.8604 -0.1787 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6843 -176.1812 -179.9865 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0927 119.9055 116.9869 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.2339 -119.3022 -121.5923 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.2339 119.3022 121.5923 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.6734 -120.7923 -121.4207 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0927 -119.9055 -116.9869 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6734 120.7923 121.4207 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6115 114.6583 95.8679 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.7143 -64.3054 -83.0555 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -2.9899 -4.8552 -1.0901 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.6843 176.1812 179.9865 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3916 -127.176 179.1021 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2826 53.8604 0.1787 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2368 -95.8679 -114.6583 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.4292 1.0901 4.8552 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.2333 -179.1021 127.176 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.0885 83.0555 64.3054 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.2455 -179.9865 -176.1812 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.4414 -0.1787 -53.8604 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697977 -2.781434 0.169055 2 6 0 1.111152 -1.467811 -0.133826 3 6 0 0.913220 -0.345197 0.704163 4 6 0 -0.748170 0.172591 -0.907380 5 6 0 -0.290142 -1.031084 -1.493076 6 6 0 -0.987927 -2.256007 -1.466267 7 1 0 1.148876 -3.630884 -0.321223 8 1 0 1.604669 -1.304429 -1.076980 9 1 0 0.666823 -1.012140 -1.986688 10 1 0 -1.969896 -2.304420 -1.019993 11 1 0 -0.772619 -3.032033 -2.185067 12 1 0 0.240040 -2.993167 1.123639 13 1 0 1.646441 0.446668 0.728322 14 1 0 0.454823 -0.489645 1.671000 15 1 0 -1.721233 0.188543 -0.439767 16 1 0 -0.515299 1.120395 -1.368560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409985 0.000000 3 C 2.503582 1.414802 0.000000 4 C 3.460682 2.597380 2.371791 0.000000 5 C 2.608214 2.000479 2.597380 1.414802 0.000000 6 C 2.406787 2.608214 3.460682 2.503582 1.409985 7 H 1.079466 2.171504 3.450028 4.290547 3.194209 8 H 2.134534 1.076937 2.137919 2.783201 1.959123 9 H 2.789014 1.959123 2.783201 2.137919 1.076937 10 H 2.959547 3.313316 3.888911 2.764214 2.160270 11 H 2.786995 3.194209 4.290547 3.450028 2.171504 12 H 1.079707 2.160270 2.764214 3.888911 3.313316 13 H 3.410720 2.166810 1.079466 2.912869 3.296774 14 H 2.750866 2.155220 1.079707 2.921266 3.295377 15 H 3.878660 3.295377 2.921266 1.079707 2.155220 16 H 4.365841 3.296774 2.912869 1.079466 2.166810 6 7 8 9 10 6 C 0.000000 7 H 2.786995 0.000000 8 H 2.789014 2.488235 0.000000 9 H 2.134534 3.140696 1.338865 0.000000 10 H 1.079707 3.460423 3.712243 3.091403 0.000000 11 H 1.079466 2.743115 3.140696 2.488235 1.822167 12 H 2.959547 1.822167 3.091403 3.712243 3.154893 13 H 4.365841 4.239759 2.515393 3.234047 4.868571 14 H 3.878660 3.783920 3.088271 3.700896 4.051433 15 H 2.750866 4.779080 3.700896 3.088271 2.571645 16 H 3.410720 5.142086 3.234047 2.515393 3.737206 11 12 13 14 15 11 H 0.000000 12 H 3.460423 0.000000 13 H 5.142086 3.737206 0.000000 14 H 4.779080 2.571645 1.784735 0.000000 15 H 3.783920 4.051433 3.573834 3.106525 0.000000 16 H 4.239759 4.868571 3.086089 3.573834 1.784735 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 0.731966 1.029586 1.203393 2 6 0 -0.382838 0.190541 1.000239 3 6 0 -0.382838 -1.212027 1.185896 4 6 0 -0.382838 -1.212027 -1.185896 5 6 0 -0.382838 0.190541 -1.000239 6 6 0 0.731966 1.029586 -1.203393 7 1 0 0.605118 2.088302 1.371558 8 1 0 -1.299382 0.649131 0.669432 9 1 0 -1.299382 0.649131 -0.669432 10 1 0 1.655448 0.613613 -1.577446 11 1 0 0.605118 2.088302 -1.371558 12 1 0 1.655448 0.613613 1.577446 13 1 0 -1.271765 -1.709521 1.543044 14 1 0 0.512836 -1.690126 1.553262 15 1 0 0.512836 -1.690126 -1.553262 16 1 0 -1.271765 -1.709521 -1.543044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3208575 3.9210067 2.3854661 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 228.6559257985 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.440034404 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 -- -11.17382 -11.17357 -11.17310 -11.17242 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11056 -1.01776 -0.92898 -0.88008 Alpha occ. eigenvalues -- -0.81995 -0.71530 -0.66652 -0.61307 -0.60522 Alpha occ. eigenvalues -- -0.56925 -0.54029 -0.53875 -0.51154 -0.49115 Alpha occ. eigenvalues -- -0.45367 -0.27208 -0.24855 Alpha virt. eigenvalues -- 0.10729 0.11265 0.24316 0.29487 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34902 0.35040 0.36257 0.36610 Alpha virt. eigenvalues -- 0.37159 0.39929 0.48483 0.50204 0.54437 Alpha virt. eigenvalues -- 0.58010 0.62542 0.82515 0.85924 0.95219 Alpha virt. eigenvalues -- 0.96848 0.98168 1.02394 1.03008 1.04024 Alpha virt. eigenvalues -- 1.04671 1.07236 1.11020 1.16489 1.23112 Alpha virt. eigenvalues -- 1.23356 1.26074 1.26849 1.31678 1.32258 Alpha virt. eigenvalues -- 1.35999 1.36219 1.36976 1.37548 1.38238 Alpha virt. eigenvalues -- 1.45050 1.45670 1.60623 1.62656 1.73076 Alpha virt. eigenvalues -- 1.77813 1.83155 2.06962 2.13521 2.38662 Alpha virt. eigenvalues -- 3.02356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280805 0.497698 -0.074905 -0.004452 -0.064107 -0.008924 2 C 0.497698 5.854874 0.439616 -0.060064 -0.503433 -0.064107 3 C -0.074905 0.439616 5.259124 0.071791 -0.060064 -0.004452 4 C -0.004452 -0.060064 0.071791 5.259124 0.439616 -0.074905 5 C -0.064107 -0.503433 -0.060064 0.439616 5.854874 0.497698 6 C -0.008924 -0.064107 -0.004452 -0.074905 0.497698 5.280805 7 H 0.391557 -0.049176 0.002064 -0.000028 0.000878 -0.001282 8 H -0.044349 0.420221 -0.044156 0.001359 -0.039501 0.001747 9 H 0.001747 -0.039501 0.001359 -0.044156 0.420221 -0.044349 10 H -0.000455 0.001140 0.000110 0.000306 -0.051950 0.396116 11 H -0.001282 0.000878 -0.000028 0.002064 -0.049176 0.391557 12 H 0.396116 -0.051950 0.000306 0.000110 0.001140 -0.000455 13 H 0.002038 -0.048437 0.390938 -0.002172 0.000393 -0.000015 14 H 0.000060 -0.053785 0.394330 -0.001666 0.001310 0.000177 15 H 0.000177 0.001310 -0.001666 0.394330 -0.053785 0.000060 16 H -0.000015 0.000393 -0.002172 0.390938 -0.048437 0.002038 7 8 9 10 11 12 1 C 0.391557 -0.044349 0.001747 -0.000455 -0.001282 0.396116 2 C -0.049176 0.420221 -0.039501 0.001140 0.000878 -0.051950 3 C 0.002064 -0.044156 0.001359 0.000110 -0.000028 0.000306 4 C -0.000028 0.001359 -0.044156 0.000306 0.002064 0.000110 5 C 0.000878 -0.039501 0.420221 -0.051950 -0.049176 0.001140 6 C -0.001282 0.001747 -0.044349 0.396116 0.391557 -0.000455 7 H 0.464624 -0.000881 0.000127 0.000004 -0.000125 -0.023696 8 H -0.000881 0.481887 -0.020632 -0.000069 0.000127 0.001971 9 H 0.000127 -0.020632 0.481887 0.001971 -0.000881 -0.000069 10 H 0.000004 -0.000069 0.001971 0.465573 -0.023696 -0.000149 11 H -0.000125 0.000127 -0.000881 -0.023696 0.464624 0.000004 12 H -0.023696 0.001971 -0.000069 -0.000149 0.000004 0.465573 13 H -0.000052 -0.001776 0.000102 0.000001 0.000000 -0.000002 14 H 0.000024 0.002177 -0.000072 -0.000016 0.000001 0.001579 15 H 0.000001 -0.000072 0.002177 0.001579 0.000024 -0.000016 16 H 0.000000 0.000102 -0.001776 -0.000002 -0.000052 0.000001 13 14 15 16 1 C 0.002038 0.000060 0.000177 -0.000015 2 C -0.048437 -0.053785 0.001310 0.000393 3 C 0.390938 0.394330 -0.001666 -0.002172 4 C -0.002172 -0.001666 0.394330 0.390938 5 C 0.000393 0.001310 -0.053785 -0.048437 6 C -0.000015 0.000177 0.000060 0.002038 7 H -0.000052 0.000024 0.000001 0.000000 8 H -0.001776 0.002177 -0.000072 0.000102 9 H 0.000102 -0.000072 0.002177 -0.001776 10 H 0.000001 -0.000016 0.001579 -0.000002 11 H 0.000000 0.000001 0.000024 -0.000052 12 H -0.000002 0.001579 -0.000016 0.000001 13 H 0.473274 -0.028540 0.000009 -0.000111 14 H -0.028540 0.476676 -0.000157 0.000009 15 H 0.000009 -0.000157 0.476676 -0.028540 16 H -0.000111 0.000009 -0.028540 0.473274 Mulliken charges: 1 1 C -0.371710 2 C -0.345678 3 C -0.372196 4 C -0.372196 5 C -0.345678 6 C -0.371710 7 H 0.215961 8 H 0.241846 9 H 0.241846 10 H 0.209536 11 H 0.215961 12 H 0.209536 13 H 0.214350 14 H 0.207891 15 H 0.207891 16 H 0.214350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053787 2 C -0.103832 3 C 0.050045 4 C 0.050045 5 C -0.103832 6 C 0.053787 Electronic spatial extent (au): = 591.8470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2050 Y= 0.2849 Z= 0.0000 Tot= 0.3509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6284 YY= -36.9694 ZZ= -43.0906 XY= -0.0620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2677 YY= 1.9268 ZZ= -4.1944 XY= -0.0620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9226 YYY= 4.8880 ZZZ= 0.0000 XYY= -0.2769 XXY= -1.3217 XXZ= 0.0000 XZZ= 4.3686 YZZ= -4.6344 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2556 YYYY= -283.9377 ZZZZ= -412.4506 XXXY= -48.7984 XXXZ= 0.0000 YYYX= -46.5012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6863 XXZZ= -79.6077 YYZZ= -99.6387 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.9950 N-N= 2.286559257985D+02 E-N=-9.952605662251D+02 KE= 2.310944055340D+02 Symmetry A' KE= 1.150306973081D+02 Symmetry A" KE= 1.160637082259D+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 0.032159139 0.049422905 0.007001312 2 6 0.092175694 -0.061529540 0.125858217 3 6 0.002526159 -0.028344450 -0.011783377 4 6 0.002594723 -0.028365818 -0.011716869 5 6 -0.136902897 0.009864960 -0.096347356 6 6 0.009051212 0.056624708 -0.015413310 7 1 -0.009320136 0.006394863 -0.008017299 8 1 0.031821538 -0.012315743 0.041870416 9 1 -0.043029360 0.011012245 -0.030734739 10 1 0.006686485 0.000864463 0.003746582 11 1 0.009413592 0.000556321 0.010154363 12 1 -0.003177217 0.003938579 -0.005821180 13 1 -0.009667587 0.004251070 -0.015732397 14 1 -0.005857532 -0.002539121 -0.006635812 15 1 0.005430753 -0.006057222 0.004313792 16 1 0.016095434 -0.003778218 0.009257658 ------------------------------------------------------------------- Cartesian Forces: Max 0.136902897 RMS 0.038842527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105085285 RMS 0.031798546 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 --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03874 0.04298 0.05172 0.05190 Eigenvalues --- 0.05214 0.05318 0.05656 0.06086 0.07337 Eigenvalues --- 0.07617 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17497 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38793 0.41464 Eigenvalues --- 0.42614 0.437591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22333 0.22333 0.22106 D30 D26 D27 D28 D23 1 0.22001 0.22001 0.21333 0.19994 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06663 -0.06663 0.01840 0.05656 2 R2 -0.57840 0.57840 0.00000 0.01811 3 R3 0.00421 -0.00421 0.02521 0.01925 4 R4 0.00349 -0.00349 0.00000 0.01925 5 R5 -0.06663 0.06663 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06478 0.03358 7 R7 0.57840 -0.57840 0.00000 0.03874 8 R8 -0.00421 0.00421 0.06594 0.04298 9 R9 -0.00349 0.00349 0.00975 0.05172 10 R10 -0.06663 0.06663 0.00000 0.05190 11 R11 -0.00349 0.00349 0.00000 0.05214 12 R12 -0.00421 0.00421 -0.00340 0.05318 13 R13 0.06663 -0.06663 0.00000 0.00753 14 R14 0.00000 0.00000 0.00404 0.06086 15 R15 0.00349 -0.00349 0.00000 0.07337 16 R16 0.00421 -0.00421 -0.00812 0.07617 17 A1 0.11296 -0.11296 0.00333 0.07683 18 A2 -0.01868 0.01868 0.00000 0.08000 19 A3 -0.02507 0.02507 -0.00123 0.08241 20 A4 0.03635 -0.03635 0.00312 0.08803 21 A5 0.00806 -0.00806 0.00000 0.08816 22 A6 -0.02088 0.02088 0.00000 0.10244 23 A7 0.00007 -0.00007 -0.07507 0.10367 24 A8 -0.01330 0.01330 0.00000 0.12375 25 A9 0.01323 -0.01323 0.00049 0.15991 26 A10 -0.11277 0.11277 0.00000 0.15999 27 A11 0.03853 -0.03853 0.00000 0.17497 28 A12 0.02993 -0.02993 0.05030 0.21965 29 A13 -0.03850 0.03850 0.00077 0.36028 30 A14 -0.00912 0.00912 0.00000 0.36030 31 A15 0.02870 -0.02870 -0.00384 0.36030 32 A16 -0.11277 0.11277 0.00000 0.36030 33 A17 -0.00912 0.00912 -0.00068 0.36057 34 A18 -0.03850 0.03850 0.00000 0.36059 35 A19 0.02993 -0.02993 -0.00454 0.36059 36 A20 0.03853 -0.03853 0.00000 0.36059 37 A21 0.02870 -0.02870 -0.00302 0.36367 38 A22 0.00007 -0.00007 -0.01667 0.36367 39 A23 0.01323 -0.01323 0.00000 0.38793 40 A24 -0.01330 0.01330 0.00000 0.41464 41 A25 0.11296 -0.11296 -0.00948 0.42614 42 A26 0.00806 -0.00806 -0.06474 0.43759 43 A27 0.03635 -0.03635 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01868 0.01868 0.000001000.00000 46 A30 -0.02088 0.02088 0.000001000.00000 47 D1 0.05674 -0.05674 0.000001000.00000 48 D2 0.05630 -0.05630 0.000001000.00000 49 D3 0.16713 -0.16713 0.000001000.00000 50 D4 0.16669 -0.16669 0.000001000.00000 51 D5 -0.01427 0.01427 0.000001000.00000 52 D6 -0.01471 0.01471 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01212 0.01212 0.000001000.00000 55 D9 -0.01070 0.01070 0.000001000.00000 56 D10 0.01070 -0.01070 0.000001000.00000 57 D11 -0.00142 0.00142 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01212 -0.01212 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00142 -0.00142 0.000001000.00000 62 D16 0.05697 -0.05697 0.000001000.00000 63 D17 0.16327 -0.16327 0.000001000.00000 64 D18 -0.01280 0.01280 0.000001000.00000 65 D19 0.05725 -0.05725 0.000001000.00000 66 D20 0.16355 -0.16355 0.000001000.00000 67 D21 -0.01252 0.01252 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00683 0.00683 0.000001000.00000 70 D24 -0.00220 0.00220 0.000001000.00000 71 D25 0.00220 -0.00220 0.000001000.00000 72 D26 -0.00463 0.00463 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00683 -0.00683 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00463 -0.00463 0.000001000.00000 77 D31 -0.05697 0.05697 0.000001000.00000 78 D32 -0.05725 0.05725 0.000001000.00000 79 D33 0.01280 -0.01280 0.000001000.00000 80 D34 0.01252 -0.01252 0.000001000.00000 81 D35 -0.16327 0.16327 0.000001000.00000 82 D36 -0.16355 0.16355 0.000001000.00000 83 D37 -0.05674 0.05674 0.000001000.00000 84 D38 0.01427 -0.01427 0.000001000.00000 85 D39 -0.16713 0.16713 0.000001000.00000 86 D40 -0.05630 0.05630 0.000001000.00000 87 D41 0.01471 -0.01471 0.000001000.00000 88 D42 -0.16669 0.16669 0.000001000.00000 RFO step: Lambda0=6.201860608D-02 Lambda=-1.07721990D-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)= 0.03353406 RMS(Int)= 0.00288677 Iteration 2 RMS(Cart)= 0.00407658 RMS(Int)= 0.00026940 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026939 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66448 -0.07804 0.00000 0.01560 0.01561 2.68009 R2 4.54817 0.10509 0.00000 -0.16479 -0.16485 4.38331 R3 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 R4 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R5 2.67359 -0.05023 0.00000 -0.02750 -0.02751 2.64608 R6 2.03512 -0.02395 0.00000 -0.00257 -0.00257 2.03255 R7 4.48204 0.08144 0.00000 0.22733 0.22739 4.70943 R8 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R9 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R10 2.67359 -0.05023 0.00000 -0.02750 -0.02751 2.64608 R11 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R12 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03804 R13 2.66448 -0.07804 0.00000 0.01560 0.01561 2.68009 R14 2.03512 -0.02395 0.00000 -0.00257 -0.00257 2.03255 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04105 R16 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 A1 1.42621 0.03637 0.00000 0.04861 0.04851 1.47472 A2 2.10967 -0.00266 0.00000 -0.00717 -0.00829 2.10138 A3 2.09082 -0.00642 0.00000 -0.00995 -0.01033 2.08049 A4 1.72722 0.01321 0.00000 0.01541 0.01574 1.74296 A5 1.92457 -0.04799 0.00000 -0.00799 -0.00790 1.91667 A6 2.00909 0.00782 0.00000 -0.00599 -0.00636 2.00273 A7 2.17855 0.04633 0.00000 0.00588 0.00589 2.18444 A8 2.05302 -0.02360 0.00000 -0.00760 -0.00761 2.04541 A9 2.05156 -0.02299 0.00000 0.00164 0.00162 2.05318 A10 1.43919 0.04240 0.00000 -0.02783 -0.02785 1.41134 A11 2.09474 -0.00829 0.00000 0.01174 0.01119 2.10593 A12 2.07559 -0.00936 0.00000 0.00829 0.00770 2.08329 A13 1.90801 0.00814 0.00000 -0.01194 -0.01181 1.89620 A14 1.91798 -0.04767 0.00000 -0.01380 -0.01366 1.90432 A15 1.94602 0.01425 0.00000 0.01219 0.01175 1.95777 A16 1.43919 0.04240 0.00000 -0.02783 -0.02785 1.41134 A17 1.91798 -0.04767 0.00000 -0.01380 -0.01366 1.90432 A18 1.90801 0.00814 0.00000 -0.01194 -0.01181 1.89620 A19 2.07559 -0.00936 0.00000 0.00829 0.00770 2.08329 A20 2.09474 -0.00829 0.00000 0.01174 0.01119 2.10593 A21 1.94602 0.01425 0.00000 0.01219 0.01175 1.95777 A22 2.17855 0.04633 0.00000 0.00588 0.00589 2.18444 A23 2.05156 -0.02299 0.00000 0.00164 0.00162 2.05318 A24 2.05302 -0.02360 0.00000 -0.00760 -0.00761 2.04541 A25 1.42621 0.03637 0.00000 0.04861 0.04851 1.47472 A26 1.92457 -0.04799 0.00000 -0.00799 -0.00790 1.91667 A27 1.72722 0.01321 0.00000 0.01541 0.01574 1.74296 A28 2.09082 -0.00642 0.00000 -0.00995 -0.01033 2.08049 A29 2.10967 -0.00266 0.00000 -0.00717 -0.00829 2.10138 A30 2.00909 0.00782 0.00000 -0.00599 -0.00636 2.00273 D1 1.83673 -0.06551 0.00000 0.00023 0.00019 1.83692 D2 -1.29309 -0.03888 0.00000 0.00823 0.00819 -1.28490 D3 -2.77915 -0.02851 0.00000 0.04738 0.04717 -2.73198 D4 0.37422 -0.00188 0.00000 0.05538 0.05517 0.42939 D5 -0.05985 -0.03011 0.00000 -0.01715 -0.01704 -0.07689 D6 3.09352 -0.00348 0.00000 -0.00915 -0.00904 3.08448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07318 -0.00380 0.00000 -0.00569 -0.00546 -2.07865 D9 2.09674 -0.00015 0.00000 -0.00371 -0.00321 2.09353 D10 -2.09674 0.00015 0.00000 0.00371 0.00321 -2.09353 D11 2.11326 -0.00365 0.00000 -0.00198 -0.00225 2.11101 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07318 0.00380 0.00000 0.00569 0.00546 2.07865 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11326 0.00365 0.00000 0.00198 0.00225 -2.11101 D16 -1.84327 0.06273 0.00000 0.03829 0.03822 -1.80505 D17 2.55501 0.02979 0.00000 0.06723 0.06741 2.62242 D18 0.05218 0.03062 0.00000 0.00791 0.00777 0.05995 D19 1.28656 0.03612 0.00000 0.03023 0.03013 1.31669 D20 -0.59834 0.00317 0.00000 0.05918 0.05932 -0.53903 D21 -3.10118 0.00400 0.00000 -0.00015 -0.00032 -3.10150 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06111 0.00237 0.00000 -0.00122 -0.00114 2.05997 D24 -2.08102 -0.00547 0.00000 -0.00280 -0.00285 -2.08387 D25 2.08102 0.00547 0.00000 0.00280 0.00285 2.08387 D26 -2.14105 0.00784 0.00000 0.00159 0.00171 -2.13934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06111 -0.00237 0.00000 0.00122 0.00114 -2.05997 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14105 -0.00784 0.00000 -0.00159 -0.00171 2.13934 D31 1.84327 -0.06273 0.00000 -0.03829 -0.03822 1.80505 D32 -1.28656 -0.03612 0.00000 -0.03023 -0.03013 -1.31669 D33 -0.05218 -0.03062 0.00000 -0.00791 -0.00777 -0.05995 D34 3.10118 -0.00400 0.00000 0.00015 0.00032 3.10150 D35 -2.55501 -0.02979 0.00000 -0.06723 -0.06741 -2.62242 D36 0.59834 -0.00317 0.00000 -0.05918 -0.05932 0.53903 D37 -1.83673 0.06551 0.00000 -0.00023 -0.00019 -1.83692 D38 0.05985 0.03011 0.00000 0.01715 0.01704 0.07689 D39 2.77915 0.02851 0.00000 -0.04738 -0.04717 2.73198 D40 1.29309 0.03888 0.00000 -0.00823 -0.00819 1.28490 D41 -3.09352 0.00348 0.00000 0.00915 0.00904 -3.08448 D42 -0.37422 0.00188 0.00000 -0.05538 -0.05517 -0.42939 Item Value Threshold Converged? Maximum Force 0.105085 0.000450 NO RMS Force 0.031799 0.000300 NO Maximum Displacement 0.090152 0.001800 NO RMS Displacement 0.036405 0.001200 NO Predicted change in Energy=-1.204850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662496 -2.775973 0.143192 2 6 0 1.128447 -1.461592 -0.115085 3 6 0 0.960153 -0.364213 0.738218 4 6 0 -0.785527 0.179844 -0.955087 5 6 0 -0.305756 -1.014609 -1.506258 6 6 0 -0.962299 -2.269590 -1.432856 7 1 0 1.127288 -3.624639 -0.336368 8 1 0 1.635523 -1.294447 -1.048790 9 1 0 0.643617 -0.985310 -2.010936 10 1 0 -1.941471 -2.326423 -0.980567 11 1 0 -0.756695 -3.037478 -2.163826 12 1 0 0.196312 -2.992683 1.093076 13 1 0 1.684244 0.434856 0.755906 14 1 0 0.488681 -0.507759 1.697971 15 1 0 -1.751815 0.190512 -0.475303 16 1 0 -0.544463 1.129453 -1.405934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418243 0.000000 3 C 2.501847 1.400246 0.000000 4 C 3.469848 2.657670 2.492123 0.000000 5 C 2.600115 2.047460 2.657670 1.400246 0.000000 6 C 2.319550 2.600115 3.469848 2.501847 1.418243 7 H 1.079928 2.174337 3.437011 4.302995 3.199143 8 H 2.136006 1.075578 2.124819 2.836159 2.013989 9 H 2.801266 2.013989 2.836159 2.124819 1.075578 10 H 2.871511 3.304752 3.901783 2.760114 2.161659 11 H 2.721180 3.199143 4.302995 3.437011 2.174337 12 H 1.080079 2.161659 2.760114 3.901783 3.304752 13 H 3.424735 2.159641 1.078486 3.015343 3.343417 14 H 2.755421 2.146222 1.078896 3.022436 3.339927 15 H 3.874464 3.339927 3.022436 1.078896 2.146222 16 H 4.371372 3.343417 3.015343 1.078486 2.159641 6 7 8 9 10 6 C 0.000000 7 H 2.721180 0.000000 8 H 2.801266 2.489105 0.000000 9 H 2.136006 3.162937 1.416040 0.000000 10 H 1.080079 3.393765 3.723509 3.089162 0.000000 11 H 1.079928 2.689563 3.162937 2.489105 1.819175 12 H 2.871511 1.819175 3.089162 3.723509 3.051887 13 H 4.371372 4.240609 2.499957 3.279510 4.877070 14 H 3.874464 3.776413 3.078769 3.742733 4.048178 15 H 2.755421 4.781623 3.742733 3.078769 2.574145 16 H 3.424735 5.151710 3.279510 2.499957 3.751753 11 12 13 14 15 11 H 0.000000 12 H 3.393765 0.000000 13 H 5.151710 3.751753 0.000000 14 H 4.781623 2.574145 1.790358 0.000000 15 H 3.776413 4.048178 3.658153 3.198519 0.000000 16 H 4.240609 4.877070 3.181690 3.658153 1.790358 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 0.740496 1.029479 1.159775 2 6 0 -0.387332 0.180416 1.023730 3 6 0 -0.387332 -1.202067 1.246061 4 6 0 -0.387332 -1.202067 -1.246061 5 6 0 -0.387332 0.180416 -1.023730 6 6 0 0.740496 1.029479 -1.159775 7 1 0 0.610404 2.085459 1.344782 8 1 0 -1.309583 0.635001 0.708020 9 1 0 -1.309583 0.635001 -0.708020 10 1 0 1.669278 0.617343 -1.525943 11 1 0 0.610404 2.085459 -1.344782 12 1 0 1.669278 0.617343 1.525943 13 1 0 -1.277642 -1.703670 1.590845 14 1 0 0.512554 -1.681100 1.599260 15 1 0 0.512554 -1.681100 -1.599260 16 1 0 -1.277642 -1.703670 -1.590845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271059 3.8480823 2.3608218 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 227.9484134663 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001103 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.461980282 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 -0.004922031 0.030154898 -0.010878268 2 6 0.084720410 -0.015479320 0.120613688 3 6 0.026957103 -0.054101101 -0.005304876 4 6 -0.010993842 -0.042273331 -0.042117183 5 6 -0.117965538 0.047689664 -0.075991097 6 6 0.019485879 0.022547943 0.012797334 7 1 -0.005248085 0.007086919 -0.005011327 8 1 0.026557273 -0.010415875 0.033664051 9 1 -0.034734891 0.008686405 -0.025789171 10 1 0.006360129 0.001273154 0.002249913 11 1 0.006839850 0.003319600 0.006713935 12 1 -0.001633633 0.003764485 -0.005504013 13 1 -0.012228450 0.006962307 -0.017096048 14 1 -0.006404892 -0.001568480 -0.005919755 15 1 0.005035792 -0.005134077 0.005177675 16 1 0.018174927 -0.002513191 0.012395139 ------------------------------------------------------------------- Cartesian Forces: Max 0.120613688 RMS 0.034978760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089624477 RMS 0.027198146 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 0.01817 0.01925 0.01997 Eigenvalues --- 0.03308 0.03659 0.03956 0.05037 0.05043 Eigenvalues --- 0.05210 0.05465 0.05560 0.05948 0.07364 Eigenvalues --- 0.07678 0.07767 0.07940 0.08146 0.08521 Eigenvalues --- 0.08683 0.10272 0.10899 0.12307 0.15977 Eigenvalues --- 0.15997 0.17545 0.21753 0.35958 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36057 0.36059 Eigenvalues --- 0.36059 0.36076 0.36367 0.37018 0.38899 Eigenvalues --- 0.41451 0.436541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 0.57162 -0.56957 0.17240 -0.17240 -0.17225 D42 D17 D35 D36 D20 1 0.17225 -0.17161 0.17161 0.17149 -0.17149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06597 -0.06597 -0.02680 -0.15688 2 R2 -0.57162 0.57162 0.00000 0.00741 3 R3 0.00415 -0.00415 0.00000 0.01817 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06567 0.06567 0.00907 0.01997 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56957 -0.56957 -0.02188 0.03659 8 R8 -0.00412 0.00412 0.00000 0.03956 9 R9 -0.00342 0.00342 0.02205 0.05037 10 R10 -0.06567 0.06567 0.00000 0.05043 11 R11 -0.00342 0.00342 0.05630 0.05210 12 R12 -0.00412 0.00412 0.00000 0.05465 13 R13 0.06597 -0.06597 0.02790 0.05560 14 R14 0.00008 -0.00008 -0.00216 0.05948 15 R15 0.00345 -0.00345 0.00000 0.07364 16 R16 0.00415 -0.00415 -0.00136 0.07678 17 A1 0.11094 -0.11094 0.00518 0.07767 18 A2 -0.02452 0.02452 0.00000 0.07940 19 A3 -0.02792 0.02792 -0.00460 0.08146 20 A4 0.04454 -0.04454 -0.00318 0.08521 21 A5 0.00866 -0.00866 0.00000 0.08683 22 A6 -0.02495 0.02495 0.00000 0.10272 23 A7 -0.00041 0.00041 -0.07450 0.10899 24 A8 -0.01286 0.01286 0.00000 0.12307 25 A9 0.01326 -0.01326 0.00113 0.15977 26 A10 -0.11154 0.11154 0.00000 0.15997 27 A11 0.03472 -0.03472 0.00000 0.17545 28 A12 0.02685 -0.02685 0.04057 0.21753 29 A13 -0.04510 0.04510 0.00168 0.35958 30 A14 -0.00753 0.00753 0.00000 0.36030 31 A15 0.02889 -0.02889 0.00000 0.36030 32 A16 -0.11154 0.11154 -0.00314 0.36030 33 A17 -0.00753 0.00753 -0.00099 0.36037 34 A18 -0.04510 0.04510 -0.00149 0.36057 35 A19 0.02685 -0.02685 0.00000 0.36059 36 A20 0.03472 -0.03472 0.00000 0.36059 37 A21 0.02889 -0.02889 -0.00599 0.36076 38 A22 -0.00041 0.00041 0.00000 0.36367 39 A23 0.01326 -0.01326 -0.02026 0.37018 40 A24 -0.01286 0.01286 0.00000 0.38899 41 A25 0.11094 -0.11094 0.00000 0.41451 42 A26 0.00866 -0.00866 -0.05809 0.43654 43 A27 0.04454 -0.04454 0.000001000.00000 44 A28 -0.02792 0.02792 0.000001000.00000 45 A29 -0.02452 0.02452 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 0.05623 -0.05623 0.000001000.00000 48 D2 0.05608 -0.05608 0.000001000.00000 49 D3 0.17240 -0.17240 0.000001000.00000 50 D4 0.17225 -0.17225 0.000001000.00000 51 D5 -0.01304 0.01304 0.000001000.00000 52 D6 -0.01319 0.01319 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01080 0.01080 0.000001000.00000 55 D9 -0.00928 0.00928 0.000001000.00000 56 D10 0.00928 -0.00928 0.000001000.00000 57 D11 -0.00152 0.00152 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01080 -0.01080 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00152 -0.00152 0.000001000.00000 62 D16 0.05574 -0.05574 0.000001000.00000 63 D17 0.17161 -0.17161 0.000001000.00000 64 D18 -0.01297 0.01297 0.000001000.00000 65 D19 0.05562 -0.05562 0.000001000.00000 66 D20 0.17149 -0.17149 0.000001000.00000 67 D21 -0.01309 0.01309 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00582 0.00582 0.000001000.00000 70 D24 -0.00331 0.00331 0.000001000.00000 71 D25 0.00331 -0.00331 0.000001000.00000 72 D26 -0.00251 0.00251 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00582 -0.00582 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00251 -0.00251 0.000001000.00000 77 D31 -0.05574 0.05574 0.000001000.00000 78 D32 -0.05562 0.05562 0.000001000.00000 79 D33 0.01297 -0.01297 0.000001000.00000 80 D34 0.01309 -0.01309 0.000001000.00000 81 D35 -0.17161 0.17161 0.000001000.00000 82 D36 -0.17149 0.17149 0.000001000.00000 83 D37 -0.05623 0.05623 0.000001000.00000 84 D38 0.01304 -0.01304 0.000001000.00000 85 D39 -0.17240 0.17240 0.000001000.00000 86 D40 -0.05608 0.05608 0.000001000.00000 87 D41 0.01319 -0.01319 0.000001000.00000 88 D42 -0.17225 0.17225 0.000001000.00000 RFO step: Lambda0=4.450579870D-03 Lambda=-8.08577943D-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)= 0.06940543 RMS(Int)= 0.00300594 Iteration 2 RMS(Cart)= 0.00401437 RMS(Int)= 0.00043812 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043808 ClnCor: largest displacement from symmetrization is 2.21D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68009 -0.04419 0.00000 -0.03197 -0.03197 2.64813 R2 4.38331 0.06427 0.00000 0.21769 0.21770 4.60101 R3 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R4 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R5 2.64608 -0.07066 0.00000 -0.03158 -0.03158 2.61450 R6 2.03255 -0.01832 0.00000 -0.01171 -0.01171 2.02084 R7 4.70943 0.08962 0.00000 0.09723 0.09722 4.80665 R8 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R9 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R10 2.64608 -0.07066 0.00000 -0.03158 -0.03158 2.61450 R11 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R12 2.03804 -0.00333 0.00000 -0.00165 -0.00165 2.03639 R13 2.68009 -0.04419 0.00000 -0.03197 -0.03197 2.64813 R14 2.03255 -0.01832 0.00000 -0.01171 -0.01171 2.02084 R15 2.04105 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 A1 1.47472 0.03636 0.00000 0.04227 0.04157 1.51629 A2 2.10138 -0.00434 0.00000 -0.00256 -0.00294 2.09844 A3 2.08049 -0.00644 0.00000 -0.00531 -0.00449 2.07600 A4 1.74296 0.00998 0.00000 0.00752 0.00782 1.75078 A5 1.91667 -0.04086 0.00000 -0.05619 -0.05610 1.86057 A6 2.00273 0.00756 0.00000 0.01025 0.00993 2.01266 A7 2.18444 0.03567 0.00000 0.02620 0.02607 2.21050 A8 2.04541 -0.01696 0.00000 -0.01047 -0.01083 2.03459 A9 2.05318 -0.01910 0.00000 -0.01647 -0.01681 2.03636 A10 1.41134 0.02960 0.00000 0.06548 0.06481 1.47615 A11 2.10593 -0.00472 0.00000 -0.00999 -0.01094 2.09499 A12 2.08329 -0.00611 0.00000 -0.01091 -0.00972 2.07356 A13 1.89620 0.00715 0.00000 0.01047 0.01090 1.90710 A14 1.90432 -0.04107 0.00000 -0.05518 -0.05512 1.84919 A15 1.95777 0.01197 0.00000 0.00846 0.00807 1.96584 A16 1.41134 0.02960 0.00000 0.06548 0.06481 1.47615 A17 1.90432 -0.04107 0.00000 -0.05518 -0.05512 1.84919 A18 1.89620 0.00715 0.00000 0.01047 0.01090 1.90710 A19 2.08329 -0.00611 0.00000 -0.01091 -0.00972 2.07356 A20 2.10593 -0.00472 0.00000 -0.00999 -0.01094 2.09499 A21 1.95777 0.01197 0.00000 0.00846 0.00807 1.96584 A22 2.18444 0.03567 0.00000 0.02620 0.02607 2.21050 A23 2.05318 -0.01910 0.00000 -0.01647 -0.01681 2.03636 A24 2.04541 -0.01696 0.00000 -0.01047 -0.01083 2.03459 A25 1.47472 0.03636 0.00000 0.04227 0.04157 1.51629 A26 1.91667 -0.04086 0.00000 -0.05619 -0.05610 1.86057 A27 1.74296 0.00998 0.00000 0.00752 0.00782 1.75078 A28 2.08049 -0.00644 0.00000 -0.00531 -0.00449 2.07600 A29 2.10138 -0.00434 0.00000 -0.00256 -0.00294 2.09844 A30 2.00273 0.00756 0.00000 0.01025 0.00993 2.01266 D1 1.83692 -0.05431 0.00000 -0.10666 -0.10688 1.73004 D2 -1.28490 -0.03030 0.00000 -0.06101 -0.06097 -1.34587 D3 -2.73198 -0.02164 0.00000 -0.07344 -0.07375 -2.80573 D4 0.42939 0.00237 0.00000 -0.02778 -0.02784 0.40155 D5 -0.07689 -0.02703 0.00000 -0.06518 -0.06525 -0.14214 D6 3.08448 -0.00302 0.00000 -0.01952 -0.01935 3.06514 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07865 -0.00249 0.00000 -0.00443 -0.00370 -2.08234 D9 2.09353 0.00076 0.00000 0.00345 0.00387 2.09740 D10 -2.09353 -0.00076 0.00000 -0.00345 -0.00387 -2.09740 D11 2.11101 -0.00325 0.00000 -0.00788 -0.00757 2.10344 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07865 0.00249 0.00000 0.00443 0.00370 2.08234 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11101 0.00325 0.00000 0.00788 0.00757 -2.10344 D16 -1.80505 0.05677 0.00000 0.09479 0.09495 -1.71009 D17 2.62242 0.03159 0.00000 0.04532 0.04567 2.66809 D18 0.05995 0.02559 0.00000 0.06675 0.06671 0.12666 D19 1.31669 0.03269 0.00000 0.04901 0.04907 1.36576 D20 -0.53903 0.00751 0.00000 -0.00046 -0.00021 -0.53924 D21 -3.10150 0.00151 0.00000 0.02097 0.02083 -3.08067 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05997 0.00252 0.00000 0.00842 0.00723 2.06720 D24 -2.08387 -0.00384 0.00000 -0.00894 -0.00985 -2.09372 D25 2.08387 0.00384 0.00000 0.00894 0.00985 2.09372 D26 -2.13934 0.00636 0.00000 0.01736 0.01709 -2.12226 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05997 -0.00252 0.00000 -0.00842 -0.00723 -2.06720 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.13934 -0.00636 0.00000 -0.01736 -0.01709 2.12226 D31 1.80505 -0.05677 0.00000 -0.09479 -0.09495 1.71009 D32 -1.31669 -0.03269 0.00000 -0.04901 -0.04907 -1.36576 D33 -0.05995 -0.02559 0.00000 -0.06675 -0.06671 -0.12666 D34 3.10150 -0.00151 0.00000 -0.02097 -0.02083 3.08067 D35 -2.62242 -0.03159 0.00000 -0.04532 -0.04567 -2.66809 D36 0.53903 -0.00751 0.00000 0.00046 0.00021 0.53924 D37 -1.83692 0.05431 0.00000 0.10666 0.10688 -1.73004 D38 0.07689 0.02703 0.00000 0.06518 0.06525 0.14214 D39 2.73198 0.02164 0.00000 0.07344 0.07375 2.80573 D40 1.28490 0.03030 0.00000 0.06101 0.06097 1.34587 D41 -3.08448 0.00302 0.00000 0.01952 0.01935 -3.06514 D42 -0.42939 -0.00237 0.00000 0.02778 0.02784 -0.40155 Item Value Threshold Converged? Maximum Force 0.089624 0.000450 NO RMS Force 0.027198 0.000300 NO Maximum Displacement 0.272694 0.001800 NO RMS Displacement 0.071344 0.001200 NO Predicted change in Energy=-9.039439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708019 -2.781559 0.179241 2 6 0 1.209246 -1.490605 -0.035063 3 6 0 0.981198 -0.375062 0.750895 4 6 0 -0.800520 0.180228 -0.977367 5 6 0 -0.389295 -0.992404 -1.585643 6 6 0 -0.997474 -2.250027 -1.475082 7 1 0 1.175900 -3.630483 -0.291919 8 1 0 1.779827 -1.340931 -0.927036 9 1 0 0.516196 -0.947109 -2.152754 10 1 0 -1.948473 -2.327452 -0.972965 11 1 0 -0.799886 -3.014711 -2.208425 12 1 0 0.188630 -2.993500 1.100019 13 1 0 1.707182 0.420715 0.781515 14 1 0 0.458905 -0.496553 1.686455 15 1 0 -1.737981 0.188127 -0.444518 16 1 0 -0.572738 1.131273 -1.430000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401328 0.000000 3 C 2.488503 1.383536 0.000000 4 C 3.519320 2.778269 2.543571 0.000000 5 C 2.742260 2.282069 2.778269 1.383536 0.000000 6 C 2.434752 2.742260 3.519320 2.488503 1.401328 7 H 1.077764 2.155496 3.423907 4.347135 3.329116 8 H 2.109035 1.069383 2.094317 2.995771 2.293540 9 H 2.973249 2.293540 2.995771 2.094317 1.069383 10 H 2.930997 3.398700 3.920012 2.757947 2.142140 11 H 2.833565 3.329116 4.347135 3.423907 2.155496 12 H 1.078200 2.142140 2.757947 3.920012 3.398700 13 H 3.408170 2.137260 1.077613 3.072469 3.463461 14 H 2.748637 2.124800 1.078343 3.023265 3.416422 15 H 3.897567 3.416422 3.023265 1.078343 2.124800 16 H 4.420436 3.463461 3.072469 1.077613 2.137260 6 7 8 9 10 6 C 0.000000 7 H 2.833565 0.000000 8 H 2.973249 2.451560 0.000000 9 H 2.109035 3.331428 1.803953 0.000000 10 H 1.078200 3.453031 3.856884 3.061346 0.000000 11 H 1.077764 2.820621 3.331428 2.451560 1.821521 12 H 2.930997 1.821521 3.061346 3.856884 3.050917 13 H 4.420436 4.224538 2.455162 3.449540 4.898411 14 H 3.897567 3.774859 3.047645 3.865981 4.027428 15 H 2.748637 4.805806 3.865981 3.047645 2.579089 16 H 3.408170 5.198777 3.449540 2.455162 3.750241 11 12 13 14 15 11 H 0.000000 12 H 3.453031 0.000000 13 H 5.198777 3.750241 0.000000 14 H 4.805806 2.579089 1.794015 0.000000 15 H 3.774859 4.027428 3.664205 3.136262 0.000000 16 H 4.224538 4.898411 3.254801 3.664205 1.794015 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 0.729935 1.027501 1.217376 2 6 0 -0.383420 0.179957 1.141034 3 6 0 -0.383420 -1.197387 1.271786 4 6 0 -0.383420 -1.197387 -1.271786 5 6 0 -0.383420 0.179957 -1.141034 6 6 0 0.729935 1.027501 -1.217376 7 1 0 0.598726 2.079706 1.410311 8 1 0 -1.318968 0.639500 0.901976 9 1 0 -1.318968 0.639500 -0.901976 10 1 0 1.678131 0.616981 -1.525459 11 1 0 0.598726 2.079706 -1.410311 12 1 0 1.678131 0.616981 1.525459 13 1 0 -1.264721 -1.705418 1.627401 14 1 0 0.528258 -1.691194 1.568131 15 1 0 0.528258 -1.691194 -1.568131 16 1 0 -1.264721 -1.705418 -1.627401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568838 3.5256965 2.2442361 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 224.6991348864 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001729 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.525324240 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 -0.003332157 0.028119858 -0.007110951 2 6 0.040809495 -0.017905153 0.062474125 3 6 0.009586823 -0.030926323 0.000653995 4 6 -0.009902306 -0.024852352 -0.018250404 5 6 -0.064183793 0.014816994 -0.039369062 6 6 0.015307034 0.022310779 0.010969010 7 1 -0.006236704 0.005134791 -0.005609623 8 1 0.012648697 -0.003532451 0.007570223 9 1 -0.008050463 0.002918637 -0.012507902 10 1 0.004813185 -0.000920211 0.002588552 11 1 0.006793874 0.001073688 0.007030000 12 1 -0.002655674 0.001407530 -0.004656221 13 1 -0.010786948 0.006529494 -0.015216814 14 1 -0.005798810 0.000502682 -0.004897153 15 1 0.004707140 -0.002771597 0.005293589 16 1 0.016280609 -0.001906365 0.011038638 ------------------------------------------------------------------- Cartesian Forces: Max 0.064183793 RMS 0.018925092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031954929 RMS 0.012374310 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 --- -0.17286 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02900 0.03276 0.04364 0.05174 0.05446 Eigenvalues --- 0.05677 0.05709 0.05995 0.07084 0.07247 Eigenvalues --- 0.07736 0.07892 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15915 0.15967 Eigenvalues --- 0.16156 0.17759 0.32408 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36059 Eigenvalues --- 0.36059 0.36367 0.36371 0.39222 0.39617 Eigenvalues --- 0.41615 0.497611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 0.57560 -0.57272 0.17047 -0.17047 -0.16975 D42 D17 D35 D36 D20 1 0.16975 -0.16798 0.16798 0.16784 -0.16784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06623 -0.06623 -0.01174 -0.17286 2 R2 -0.57560 0.57560 0.00000 0.00680 3 R3 0.00419 -0.00419 0.00000 0.01823 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06576 0.06576 0.00043 0.02045 6 R6 0.00011 -0.00011 -0.01805 0.02900 7 R7 0.57272 -0.57272 0.00000 0.03276 8 R8 -0.00414 0.00414 0.00000 0.04364 9 R9 -0.00344 0.00344 0.01134 0.05174 10 R10 -0.06576 0.06576 0.00000 0.05446 11 R11 -0.00344 0.00344 0.00451 0.05677 12 R12 -0.00414 0.00414 0.00000 0.05709 13 R13 0.06623 -0.06623 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00158 0.07084 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11100 -0.11100 -0.00421 0.07892 18 A2 -0.02730 0.02730 0.00281 0.07925 19 A3 -0.02548 0.02548 -0.00051 0.08267 20 A4 0.04437 -0.04437 0.00000 0.08320 21 A5 0.00833 -0.00833 -0.00825 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01272 0.01272 0.00857 0.15915 25 A9 0.01316 -0.01316 0.00000 0.15967 26 A10 -0.11160 0.11160 -0.01931 0.16156 27 A11 0.04000 -0.04000 0.00000 0.17759 28 A12 0.02608 -0.02608 0.01441 0.32408 29 A13 -0.04527 0.04527 -0.00253 0.36013 30 A14 -0.00766 0.00766 -0.00166 0.36029 31 A15 0.02825 -0.02825 0.00000 0.36030 32 A16 -0.11160 0.11160 0.00000 0.36030 33 A17 -0.00766 0.00766 -0.00232 0.36050 34 A18 -0.04527 0.04527 0.00059 0.36056 35 A19 0.02608 -0.02608 0.00000 0.36059 36 A20 0.04000 -0.04000 0.00000 0.36059 37 A21 0.02825 -0.02825 0.00000 0.36367 38 A22 -0.00042 0.00042 0.00205 0.36371 39 A23 0.01316 -0.01316 0.00000 0.39222 40 A24 -0.01272 0.01272 -0.00380 0.39617 41 A25 0.11100 -0.11100 0.00000 0.41615 42 A26 0.00833 -0.00833 -0.04551 0.49761 43 A27 0.04437 -0.04437 0.000001000.00000 44 A28 -0.02548 0.02548 0.000001000.00000 45 A29 -0.02730 0.02730 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 0.05577 -0.05577 0.000001000.00000 48 D2 0.05505 -0.05505 0.000001000.00000 49 D3 0.17047 -0.17047 0.000001000.00000 50 D4 0.16975 -0.16975 0.000001000.00000 51 D5 -0.01328 0.01328 0.000001000.00000 52 D6 -0.01400 0.01400 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00871 0.00871 0.000001000.00000 55 D9 -0.00604 0.00604 0.000001000.00000 56 D10 0.00604 -0.00604 0.000001000.00000 57 D11 -0.00267 0.00267 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00871 -0.00871 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00267 -0.00267 0.000001000.00000 62 D16 0.05488 -0.05488 0.000001000.00000 63 D17 0.16798 -0.16798 0.000001000.00000 64 D18 -0.01326 0.01326 0.000001000.00000 65 D19 0.05474 -0.05474 0.000001000.00000 66 D20 0.16784 -0.16784 0.000001000.00000 67 D21 -0.01339 0.01339 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00375 0.00375 0.000001000.00000 70 D24 0.00056 -0.00056 0.000001000.00000 71 D25 -0.00056 0.00056 0.000001000.00000 72 D26 -0.00431 0.00431 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00375 -0.00375 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00431 -0.00431 0.000001000.00000 77 D31 -0.05488 0.05488 0.000001000.00000 78 D32 -0.05474 0.05474 0.000001000.00000 79 D33 0.01326 -0.01326 0.000001000.00000 80 D34 0.01339 -0.01339 0.000001000.00000 81 D35 -0.16798 0.16798 0.000001000.00000 82 D36 -0.16784 0.16784 0.000001000.00000 83 D37 -0.05577 0.05577 0.000001000.00000 84 D38 0.01328 -0.01328 0.000001000.00000 85 D39 -0.17047 0.17047 0.000001000.00000 86 D40 -0.05505 0.05505 0.000001000.00000 87 D41 0.01400 -0.01400 0.000001000.00000 88 D42 -0.16975 0.16975 0.000001000.00000 RFO step: Lambda0=7.932058385D-04 Lambda=-1.73918293D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05821655 RMS(Int)= 0.00315734 Iteration 2 RMS(Cart)= 0.00331720 RMS(Int)= 0.00123564 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00123559 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123559 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64813 -0.03127 0.00000 -0.02868 -0.02868 2.61945 R2 4.60101 0.01937 0.00000 0.00702 0.00682 4.60784 R3 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R4 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R5 2.61450 -0.03195 0.00000 -0.02104 -0.02104 2.59346 R6 2.02084 -0.00006 0.00000 0.01791 0.01791 2.03875 R7 4.80665 0.02950 0.00000 -0.09522 -0.09502 4.71164 R8 2.03639 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R9 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R10 2.61450 -0.03195 0.00000 -0.02104 -0.02104 2.59346 R11 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R12 2.03639 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R13 2.64813 -0.03127 0.00000 -0.02868 -0.02868 2.61945 R14 2.02084 -0.00006 0.00000 0.01791 0.01791 2.03875 R15 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51629 0.01462 0.00000 0.03716 0.04042 1.55671 A2 2.09844 -0.00199 0.00000 0.00369 0.00371 2.10215 A3 2.07600 -0.00109 0.00000 0.01054 0.01039 2.08640 A4 1.75078 0.00224 0.00000 -0.04916 -0.05080 1.69998 A5 1.86057 -0.01932 0.00000 -0.04523 -0.04659 1.81399 A6 2.01266 0.00394 0.00000 0.01223 0.01028 2.02295 A7 2.21050 0.00350 0.00000 -0.05204 -0.05357 2.15693 A8 2.03459 -0.00254 0.00000 0.02213 0.02091 2.05549 A9 2.03636 -0.00172 0.00000 0.02467 0.02331 2.05968 A10 1.47615 0.01240 0.00000 0.05723 0.06040 1.53655 A11 2.09499 -0.00128 0.00000 0.00758 0.00812 2.10311 A12 2.07356 -0.00134 0.00000 0.00958 0.00997 2.08354 A13 1.90710 -0.00175 0.00000 -0.06331 -0.06591 1.84120 A14 1.84919 -0.02007 0.00000 -0.05114 -0.05238 1.79681 A15 1.96584 0.00743 0.00000 0.01626 0.01331 1.97915 A16 1.47615 0.01240 0.00000 0.05723 0.06040 1.53655 A17 1.84919 -0.02007 0.00000 -0.05114 -0.05238 1.79681 A18 1.90710 -0.00175 0.00000 -0.06331 -0.06591 1.84120 A19 2.07356 -0.00134 0.00000 0.00958 0.00997 2.08354 A20 2.09499 -0.00128 0.00000 0.00758 0.00812 2.10311 A21 1.96584 0.00743 0.00000 0.01626 0.01331 1.97915 A22 2.21050 0.00350 0.00000 -0.05204 -0.05357 2.15693 A23 2.03636 -0.00172 0.00000 0.02467 0.02331 2.05968 A24 2.03459 -0.00254 0.00000 0.02213 0.02091 2.05549 A25 1.51629 0.01462 0.00000 0.03716 0.04042 1.55671 A26 1.86057 -0.01932 0.00000 -0.04523 -0.04659 1.81399 A27 1.75078 0.00224 0.00000 -0.04916 -0.05080 1.69998 A28 2.07600 -0.00109 0.00000 0.01054 0.01039 2.08640 A29 2.09844 -0.00199 0.00000 0.00369 0.00371 2.10215 A30 2.01266 0.00394 0.00000 0.01223 0.01028 2.02295 D1 1.73004 -0.02614 0.00000 -0.10946 -0.10876 1.62128 D2 -1.34587 -0.01179 0.00000 -0.01144 -0.01157 -1.35744 D3 -2.80573 -0.01512 0.00000 -0.14459 -0.14374 -2.94947 D4 0.40155 -0.00077 0.00000 -0.04657 -0.04655 0.35499 D5 -0.14214 -0.01204 0.00000 -0.07961 -0.07955 -0.22169 D6 3.06514 0.00231 0.00000 0.01841 0.01764 3.08278 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08234 -0.00138 0.00000 -0.01788 -0.01732 -2.09967 D9 2.09740 0.00069 0.00000 0.00830 0.00763 2.10503 D10 -2.09740 -0.00069 0.00000 -0.00830 -0.00763 -2.10503 D11 2.10344 -0.00207 0.00000 -0.02618 -0.02495 2.07849 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08234 0.00138 0.00000 0.01788 0.01732 2.09967 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10344 0.00207 0.00000 0.02618 0.02495 -2.07849 D16 -1.71009 0.02723 0.00000 0.10109 0.09962 -1.61048 D17 2.66809 0.02221 0.00000 0.14061 0.13958 2.80767 D18 0.12666 0.01098 0.00000 0.07430 0.07399 0.20066 D19 1.36576 0.01284 0.00000 0.00290 0.00212 1.36788 D20 -0.53924 0.00782 0.00000 0.04241 0.04209 -0.49716 D21 -3.08067 -0.00341 0.00000 -0.02389 -0.02350 -3.10417 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06720 0.00106 0.00000 0.02324 0.02234 2.08954 D24 -2.09372 -0.00280 0.00000 -0.02220 -0.02098 -2.11470 D25 2.09372 0.00280 0.00000 0.02220 0.02098 2.11470 D26 -2.12226 0.00386 0.00000 0.04543 0.04331 -2.07895 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06720 -0.00106 0.00000 -0.02324 -0.02234 -2.08954 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.12226 -0.00386 0.00000 -0.04543 -0.04331 2.07895 D31 1.71009 -0.02723 0.00000 -0.10109 -0.09962 1.61048 D32 -1.36576 -0.01284 0.00000 -0.00290 -0.00212 -1.36788 D33 -0.12666 -0.01098 0.00000 -0.07430 -0.07399 -0.20066 D34 3.08067 0.00341 0.00000 0.02389 0.02350 3.10417 D35 -2.66809 -0.02221 0.00000 -0.14061 -0.13958 -2.80767 D36 0.53924 -0.00782 0.00000 -0.04241 -0.04209 0.49716 D37 -1.73004 0.02614 0.00000 0.10946 0.10876 -1.62128 D38 0.14214 0.01204 0.00000 0.07961 0.07955 0.22169 D39 2.80573 0.01512 0.00000 0.14459 0.14374 2.94947 D40 1.34587 0.01179 0.00000 0.01144 0.01157 1.35744 D41 -3.06514 -0.00231 0.00000 -0.01841 -0.01764 -3.08278 D42 -0.40155 0.00077 0.00000 0.04657 0.04655 -0.35499 Item Value Threshold Converged? Maximum Force 0.031955 0.000450 NO RMS Force 0.012374 0.000300 NO Maximum Displacement 0.186094 0.001800 NO RMS Displacement 0.059589 0.001200 NO Predicted change in Energy=-2.661555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713204 -2.755543 0.184911 2 6 0 1.275131 -1.505314 -0.021441 3 6 0 0.960889 -0.398841 0.727192 4 6 0 -0.785609 0.145471 -0.966906 5 6 0 -0.405531 -0.981520 -1.651679 6 6 0 -0.994817 -2.223222 -1.471865 7 1 0 1.116971 -3.621465 -0.305907 8 1 0 1.877639 -1.364656 -0.905264 9 1 0 0.490040 -0.932198 -2.251231 10 1 0 -1.918544 -2.297938 -0.924938 11 1 0 -0.784912 -3.028725 -2.150729 12 1 0 0.152499 -2.943398 1.083968 13 1 0 1.618143 0.452215 0.745849 14 1 0 0.389639 -0.518317 1.633153 15 1 0 -1.695191 0.131440 -0.389126 16 1 0 -0.530814 1.121958 -1.338633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386151 0.000000 3 C 2.430938 1.372401 0.000000 4 C 3.462514 2.804576 2.493290 0.000000 5 C 2.787792 2.399304 2.804576 1.372401 0.000000 6 C 2.438362 2.787792 3.462514 2.430938 1.386151 7 H 1.074128 2.141034 3.387766 4.271596 3.331430 8 H 2.116354 1.078862 2.106690 3.062217 2.432446 9 H 3.051094 2.432446 3.062217 2.106690 1.078862 10 H 2.892623 3.412349 3.824557 2.693613 2.133147 11 H 2.788224 3.331430 4.271596 3.387766 2.141034 12 H 1.076096 2.133147 2.693613 3.824557 3.412349 13 H 3.379834 2.130332 1.075466 2.967430 3.449492 14 H 2.684637 2.120364 1.077667 2.929526 3.411301 15 H 3.803229 3.411301 2.929526 1.077667 2.120364 16 H 4.347848 3.449492 2.967430 1.075466 2.130332 6 7 8 9 10 6 C 0.000000 7 H 2.788224 0.000000 8 H 3.051094 2.455815 0.000000 9 H 2.116354 3.377793 1.980928 0.000000 10 H 1.076096 3.368869 3.909272 3.070110 0.000000 11 H 1.074128 2.715118 3.377793 2.455815 1.822563 12 H 2.892623 1.822563 3.070110 3.909272 2.956610 13 H 4.347848 4.237007 2.468711 3.488797 4.781530 14 H 3.803229 3.730750 3.061698 3.907661 3.877962 15 H 2.684637 4.690360 3.907661 3.061698 2.497770 16 H 3.379834 5.126576 3.488797 2.468711 3.713842 11 12 13 14 15 11 H 0.000000 12 H 3.368869 0.000000 13 H 5.126576 3.713842 0.000000 14 H 4.690360 2.497770 1.799573 0.000000 15 H 3.730750 3.877962 3.516994 2.976291 0.000000 16 H 4.237007 4.781530 3.067839 3.516994 1.799573 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 0.753645 0.975783 1.219181 2 6 0 -0.400227 0.207919 1.199652 3 6 0 -0.400227 -1.163676 1.246645 4 6 0 -0.400227 -1.163676 -1.246645 5 6 0 -0.400227 0.207919 -1.199652 6 6 0 0.753645 0.975783 -1.219181 7 1 0 0.697281 2.039468 1.357559 8 1 0 -1.333168 0.707723 0.990464 9 1 0 -1.333168 0.707723 -0.990464 10 1 0 1.691931 0.517026 -1.478305 11 1 0 0.697281 2.039468 -1.357559 12 1 0 1.691931 0.517026 1.478305 13 1 0 -1.287059 -1.699987 1.533920 14 1 0 0.511864 -1.684382 1.488146 15 1 0 0.511864 -1.684382 -1.488146 16 1 0 -1.287059 -1.699987 -1.533920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573842 3.4867738 2.2757559 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 225.4212621844 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000000 0.000000 0.015662 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.554353519 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 -0.001425122 0.015911551 -0.012031282 2 6 0.023429685 -0.018179135 0.038711249 3 6 0.004291091 -0.006592609 -0.000155510 4 6 -0.001788219 -0.004697935 -0.006052422 5 6 -0.041972016 0.002203921 -0.024728212 6 6 0.016292430 0.010389709 0.005154692 7 1 -0.003693174 0.002051808 -0.003421111 8 1 0.006071718 -0.003110755 0.010388519 9 1 -0.010726937 0.002124704 -0.005906128 10 1 0.003508360 -0.000712657 0.002228565 11 1 0.003815177 -0.000288240 0.003861967 12 1 -0.002273870 0.001089429 -0.003380182 13 1 -0.007750602 0.004487836 -0.011251533 14 1 -0.003867375 -0.000265184 -0.004521311 15 1 0.004150567 -0.002764051 0.003256069 16 1 0.011938286 -0.001648391 0.007846631 ------------------------------------------------------------------- Cartesian Forces: Max 0.041972016 RMS 0.011697456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019406276 RMS 0.007933464 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 --- -0.22073 0.00647 0.01194 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04492 0.05445 0.05718 Eigenvalues --- 0.05748 0.05936 0.06400 0.07291 0.07304 Eigenvalues --- 0.07643 0.07821 0.08100 0.08128 0.08305 Eigenvalues --- 0.08513 0.09967 0.12609 0.15770 0.15771 Eigenvalues --- 0.16195 0.17604 0.32361 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38864 0.39315 0.40668 Eigenvalues --- 0.41489 0.495421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56328 -0.56059 0.18606 0.18606 -0.17794 R10 D35 D17 D36 D20 1 -0.17794 -0.14758 0.14758 -0.13897 0.13897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06550 0.18606 0.00111 -0.22073 2 R2 -0.57245 -0.56059 0.00000 0.00647 3 R3 0.00408 -0.00111 -0.03408 0.01194 4 R4 0.00340 -0.00099 0.00000 0.01816 5 R5 -0.06662 -0.17794 0.00000 0.01968 6 R6 0.00003 0.01976 0.01249 0.02230 7 R7 0.57497 0.56328 0.00000 0.03480 8 R8 -0.00423 -0.00250 0.00000 0.04492 9 R9 -0.00349 0.00091 -0.01719 0.05445 10 R10 -0.06662 -0.17794 0.00221 0.05718 11 R11 -0.00349 0.00091 0.00000 0.05748 12 R12 -0.00423 -0.00250 0.00000 0.05936 13 R13 0.06550 0.18606 0.00044 0.06400 14 R14 0.00003 0.01976 0.00224 0.07291 15 R15 0.00340 -0.00099 0.00000 0.07304 16 R16 0.00408 -0.00111 0.00000 0.07643 17 A1 0.11189 0.10989 0.00832 0.07821 18 A2 -0.02398 -0.02034 0.00000 0.08100 19 A3 -0.02220 -0.02703 -0.00078 0.08128 20 A4 0.04073 -0.00187 -0.00347 0.08305 21 A5 0.00836 0.02305 -0.00499 0.08513 22 A6 -0.01903 -0.00609 0.00000 0.09967 23 A7 -0.00023 -0.04478 0.00000 0.12609 24 A8 -0.01291 0.02426 0.00916 0.15770 25 A9 0.01296 0.01899 0.00000 0.15771 26 A10 -0.10951 -0.10912 -0.02210 0.16195 27 A11 0.03661 0.03208 0.00000 0.17604 28 A12 0.02315 0.03041 0.02085 0.32361 29 A13 -0.04166 -0.02053 -0.00312 0.36024 30 A14 -0.01109 -0.00276 0.00000 0.36030 31 A15 0.02378 0.00683 0.00000 0.36030 32 A16 -0.10951 -0.10912 -0.00042 0.36030 33 A17 -0.01109 -0.00276 -0.00047 0.36056 34 A18 -0.04166 -0.02053 0.00000 0.36059 35 A19 0.02315 0.03041 0.00000 0.36059 36 A20 0.03661 0.03208 -0.00261 0.36063 37 A21 0.02378 0.00683 0.00000 0.36367 38 A22 -0.00023 -0.04478 -0.01446 0.38864 39 A23 0.01296 0.01899 0.00000 0.39315 40 A24 -0.01291 0.02426 -0.00635 0.40668 41 A25 0.11189 0.10989 0.00000 0.41489 42 A26 0.00836 0.02305 -0.05034 0.49542 43 A27 0.04073 -0.00187 0.000001000.00000 44 A28 -0.02220 -0.02703 0.000001000.00000 45 A29 -0.02398 -0.02034 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 0.05708 0.05582 0.000001000.00000 48 D2 0.05727 0.06485 0.000001000.00000 49 D3 0.16894 0.11725 0.000001000.00000 50 D4 0.16913 0.12627 0.000001000.00000 51 D5 -0.01482 -0.03122 0.000001000.00000 52 D6 -0.01462 -0.02219 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00925 -0.00557 0.000001000.00000 55 D9 -0.00580 -0.00500 0.000001000.00000 56 D10 0.00580 0.00500 0.000001000.00000 57 D11 -0.00345 -0.00057 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00925 0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00345 0.00057 0.000001000.00000 62 D16 0.06158 0.06213 0.000001000.00000 63 D17 0.17133 0.14758 0.000001000.00000 64 D18 -0.01137 -0.00026 0.000001000.00000 65 D19 0.05913 0.05352 0.000001000.00000 66 D20 0.16888 0.13897 0.000001000.00000 67 D21 -0.01382 -0.00887 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00403 0.00432 0.000001000.00000 70 D24 0.00024 0.00216 0.000001000.00000 71 D25 -0.00024 -0.00216 0.000001000.00000 72 D26 -0.00427 0.00216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00403 -0.00432 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00427 -0.00216 0.000001000.00000 77 D31 -0.06158 -0.06213 0.000001000.00000 78 D32 -0.05913 -0.05352 0.000001000.00000 79 D33 0.01137 0.00026 0.000001000.00000 80 D34 0.01382 0.00887 0.000001000.00000 81 D35 -0.17133 -0.14758 0.000001000.00000 82 D36 -0.16888 -0.13897 0.000001000.00000 83 D37 -0.05708 -0.05582 0.000001000.00000 84 D38 0.01482 0.03122 0.000001000.00000 85 D39 -0.16894 -0.11725 0.000001000.00000 86 D40 -0.05727 -0.06485 0.000001000.00000 87 D41 0.01462 0.02219 0.000001000.00000 88 D42 -0.16913 -0.12627 0.000001000.00000 RFO step: Lambda0=5.554218923D-06 Lambda=-3.89515609D-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)= 0.07440757 RMS(Int)= 0.00356751 Iteration 2 RMS(Cart)= 0.00432212 RMS(Int)= 0.00130706 Iteration 3 RMS(Cart)= 0.00002077 RMS(Int)= 0.00130695 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130695 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61945 -0.01712 0.00000 -0.01038 -0.01037 2.60908 R2 4.60784 0.00940 0.00000 -0.09861 -0.09845 4.50938 R3 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 R4 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R5 2.59346 -0.00932 0.00000 0.00529 0.00529 2.59875 R6 2.03875 -0.00553 0.00000 -0.00587 -0.00587 2.03288 R7 4.71164 0.01171 0.00000 -0.15280 -0.15295 4.55868 R8 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R9 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R10 2.59346 -0.00932 0.00000 0.00529 0.00529 2.59875 R11 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R12 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R13 2.61945 -0.01712 0.00000 -0.01038 -0.01037 2.60908 R14 2.03875 -0.00553 0.00000 -0.00587 -0.00587 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00188 -0.00188 2.02792 A1 1.55671 0.01071 0.00000 0.06141 0.06353 1.62024 A2 2.10215 -0.00063 0.00000 0.00905 0.00904 2.11119 A3 2.08640 -0.00079 0.00000 -0.00173 -0.00075 2.08565 A4 1.69998 0.00232 0.00000 -0.02479 -0.02638 1.67360 A5 1.81399 -0.01480 0.00000 -0.07347 -0.07430 1.73968 A6 2.02295 0.00199 0.00000 0.00710 0.00525 2.02819 A7 2.15693 0.00590 0.00000 -0.02628 -0.02729 2.12964 A8 2.05549 -0.00390 0.00000 0.00634 0.00510 2.06060 A9 2.05968 -0.00331 0.00000 0.00758 0.00629 2.06596 A10 1.53655 0.01035 0.00000 0.07264 0.07440 1.61094 A11 2.10311 -0.00055 0.00000 0.01232 0.01332 2.11643 A12 2.08354 -0.00124 0.00000 -0.00086 0.00040 2.08394 A13 1.84120 -0.00222 0.00000 -0.06637 -0.06828 1.77292 A14 1.79681 -0.01524 0.00000 -0.07869 -0.07969 1.71712 A15 1.97915 0.00498 0.00000 0.02379 0.01914 1.99829 A16 1.53655 0.01035 0.00000 0.07264 0.07440 1.61094 A17 1.79681 -0.01524 0.00000 -0.07869 -0.07969 1.71712 A18 1.84120 -0.00222 0.00000 -0.06637 -0.06828 1.77292 A19 2.08354 -0.00124 0.00000 -0.00086 0.00040 2.08394 A20 2.10311 -0.00055 0.00000 0.01232 0.01332 2.11643 A21 1.97915 0.00498 0.00000 0.02379 0.01914 1.99829 A22 2.15693 0.00590 0.00000 -0.02628 -0.02729 2.12964 A23 2.05968 -0.00331 0.00000 0.00758 0.00629 2.06596 A24 2.05549 -0.00390 0.00000 0.00634 0.00510 2.06060 A25 1.55671 0.01071 0.00000 0.06141 0.06353 1.62024 A26 1.81399 -0.01480 0.00000 -0.07347 -0.07430 1.73968 A27 1.69998 0.00232 0.00000 -0.02479 -0.02638 1.67360 A28 2.08640 -0.00079 0.00000 -0.00173 -0.00075 2.08565 A29 2.10215 -0.00063 0.00000 0.00905 0.00904 2.11119 A30 2.02295 0.00199 0.00000 0.00710 0.00525 2.02819 D1 1.62128 -0.01928 0.00000 -0.12939 -0.12891 1.49237 D2 -1.35744 -0.00930 0.00000 -0.04010 -0.04014 -1.39758 D3 -2.94947 -0.01029 0.00000 -0.12122 -0.12046 -3.06994 D4 0.35499 -0.00031 0.00000 -0.03193 -0.03170 0.32329 D5 -0.22169 -0.00828 0.00000 -0.07993 -0.07994 -0.30163 D6 3.08278 0.00170 0.00000 0.00936 0.00883 3.09160 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09967 -0.00026 0.00000 -0.00590 -0.00464 -2.10431 D9 2.10503 0.00103 0.00000 0.01640 0.01607 2.12110 D10 -2.10503 -0.00103 0.00000 -0.01640 -0.01607 -2.12110 D11 2.07849 -0.00129 0.00000 -0.02230 -0.02071 2.05778 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09967 0.00026 0.00000 0.00590 0.00464 2.10431 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07849 0.00129 0.00000 0.02230 0.02071 -2.05778 D16 -1.61048 0.01941 0.00000 0.12377 0.12324 -1.48724 D17 2.80767 0.01581 0.00000 0.15567 0.15505 2.96272 D18 0.20066 0.00763 0.00000 0.07451 0.07419 0.27485 D19 1.36788 0.00935 0.00000 0.03417 0.03410 1.40198 D20 -0.49716 0.00576 0.00000 0.06606 0.06591 -0.43125 D21 -3.10417 -0.00242 0.00000 -0.01510 -0.01495 -3.11912 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08954 -0.00014 0.00000 0.00970 0.00779 2.09733 D24 -2.11470 -0.00228 0.00000 -0.02644 -0.02464 -2.13934 D25 2.11470 0.00228 0.00000 0.02644 0.02464 2.13934 D26 -2.07895 0.00214 0.00000 0.03614 0.03243 -2.04651 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08954 0.00014 0.00000 -0.00970 -0.00779 -2.09733 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07895 -0.00214 0.00000 -0.03614 -0.03243 2.04651 D31 1.61048 -0.01941 0.00000 -0.12377 -0.12324 1.48724 D32 -1.36788 -0.00935 0.00000 -0.03417 -0.03410 -1.40198 D33 -0.20066 -0.00763 0.00000 -0.07451 -0.07419 -0.27485 D34 3.10417 0.00242 0.00000 0.01510 0.01495 3.11912 D35 -2.80767 -0.01581 0.00000 -0.15567 -0.15505 -2.96272 D36 0.49716 -0.00576 0.00000 -0.06606 -0.06591 0.43125 D37 -1.62128 0.01928 0.00000 0.12939 0.12891 -1.49237 D38 0.22169 0.00828 0.00000 0.07993 0.07994 0.30163 D39 2.94947 0.01029 0.00000 0.12122 0.12046 3.06994 D40 1.35744 0.00930 0.00000 0.04010 0.04014 1.39758 D41 -3.08278 -0.00170 0.00000 -0.00936 -0.00883 -3.09160 D42 -0.35499 0.00031 0.00000 0.03193 0.03170 -0.32329 Item Value Threshold Converged? Maximum Force 0.019406 0.000450 NO RMS Force 0.007933 0.000300 NO Maximum Displacement 0.210931 0.001800 NO RMS Displacement 0.075026 0.001200 NO Predicted change in Energy=-2.316221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700726 -2.740320 0.164328 2 6 0 1.331430 -1.522399 0.005865 3 6 0 0.934107 -0.400446 0.694725 4 6 0 -0.755694 0.126196 -0.944377 5 6 0 -0.435699 -0.971657 -1.708245 6 6 0 -0.970801 -2.219373 -1.457049 7 1 0 1.065100 -3.619419 -0.331683 8 1 0 1.989259 -1.398916 -0.836313 9 1 0 0.416010 -0.908598 -2.362360 10 1 0 -1.848916 -2.304642 -0.844824 11 1 0 -0.760718 -3.050386 -2.102721 12 1 0 0.075486 -2.904401 1.021841 13 1 0 1.526276 0.495717 0.689534 14 1 0 0.293597 -0.506501 1.551672 15 1 0 -1.615808 0.088583 -0.300445 16 1 0 -0.465618 1.116509 -1.242597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380663 0.000000 3 C 2.410560 1.375199 0.000000 4 C 3.401074 2.824343 2.412350 0.000000 5 C 2.815344 2.522744 2.824343 1.375199 0.000000 6 C 2.386263 2.815344 3.401074 2.410560 1.380663 7 H 1.073131 2.140646 3.381192 4.209551 3.340354 8 H 2.112100 1.075756 2.110536 3.142039 2.612132 9 H 3.133755 2.612132 3.142039 2.110536 1.075756 10 H 2.776486 3.383811 3.706938 2.667212 2.125918 11 H 2.715045 3.340354 4.209551 3.381192 2.140646 12 H 1.073860 2.125918 2.667212 3.706938 3.383811 13 H 3.380726 2.139663 1.074151 2.830830 3.428101 14 H 2.660908 2.121006 1.075108 2.780572 3.372729 15 H 3.685789 3.372729 2.780572 1.075108 2.121006 16 H 4.267895 3.428101 2.830830 1.074151 2.139663 6 7 8 9 10 6 C 0.000000 7 H 2.715045 0.000000 8 H 3.133755 2.457510 0.000000 9 H 2.112100 3.448698 2.245962 0.000000 10 H 1.073860 3.237814 3.943602 3.062963 0.000000 11 H 1.073131 2.606528 3.448698 2.457510 1.822804 12 H 2.776486 1.822804 3.062963 3.943602 2.747266 13 H 4.267895 4.264963 2.476327 3.538198 4.646309 14 H 3.685789 3.719208 3.061722 3.936536 3.683323 15 H 2.660908 4.575754 3.936536 3.061722 2.465404 16 H 3.380726 5.059830 3.538198 2.476327 3.711606 11 12 13 14 15 11 H 0.000000 12 H 3.237814 0.000000 13 H 5.059830 3.711606 0.000000 14 H 4.575754 2.465404 1.807545 0.000000 15 H 3.719208 3.683323 3.319414 2.725857 0.000000 16 H 4.264963 4.646309 2.843617 3.319414 1.807545 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 0.759557 0.957555 1.193131 2 6 0 -0.406978 0.222185 1.261372 3 6 0 -0.406978 -1.151906 1.206175 4 6 0 -0.406978 -1.151906 -1.206175 5 6 0 -0.406978 0.222185 -1.261372 6 6 0 0.759557 0.957555 -1.193131 7 1 0 0.746573 2.024941 1.303264 8 1 0 -1.340067 0.739334 1.122981 9 1 0 -1.340067 0.739334 -1.122981 10 1 0 1.701035 0.473598 -1.373633 11 1 0 0.746573 2.024941 -1.303264 12 1 0 1.701035 0.473598 1.373633 13 1 0 -1.293724 -1.718459 1.421808 14 1 0 0.512577 -1.686419 1.362928 15 1 0 0.512577 -1.686419 -1.362928 16 1 0 -1.293724 -1.718459 -1.421808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799723 3.5219818 2.3073915 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 226.0662826042 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= 5.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005821 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.577206411 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 -0.001791376 0.010135245 -0.013576290 2 6 0.007567001 -0.011147619 0.028002189 3 6 -0.000375805 -0.000234770 -0.006994723 4 6 0.006579452 -0.002402442 -0.000248144 5 6 -0.029923496 0.000536648 -0.008363485 6 6 0.015989637 0.004593625 0.003671240 7 1 -0.000968918 0.001179192 -0.000997992 8 1 0.005219551 -0.001571789 0.005958527 9 1 -0.006055249 0.001942109 -0.004977996 10 1 0.001468729 -0.001043960 0.001686597 11 1 0.001292558 0.000474381 0.001195633 12 1 -0.001897355 0.000005111 -0.001578494 13 1 -0.003791704 0.001348191 -0.006998859 14 1 -0.002042964 -0.000311458 -0.001953485 15 1 0.001726144 -0.001486136 0.001702539 16 1 0.007003795 -0.002016328 0.003472743 ------------------------------------------------------------------- Cartesian Forces: Max 0.029923496 RMS 0.007780645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012855459 RMS 0.004965915 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 --- -0.22023 0.00625 0.01547 0.01747 0.02011 Eigenvalues --- 0.02402 0.03706 0.04722 0.05577 0.05842 Eigenvalues --- 0.05903 0.06160 0.06729 0.07185 0.07423 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08553 Eigenvalues --- 0.08924 0.09470 0.13341 0.15460 0.15481 Eigenvalues --- 0.16091 0.17846 0.32190 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.38833 0.39345 0.40698 Eigenvalues --- 0.41441 0.492121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56908 -0.56108 0.18572 0.18572 -0.17778 R10 D17 D35 D36 D20 1 -0.17778 0.14421 -0.14421 -0.13834 0.13834 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06529 0.18572 -0.00117 -0.22023 2 R2 -0.57367 -0.56108 0.00000 0.00625 3 R3 0.00405 -0.00110 -0.02443 0.01547 4 R4 0.00335 -0.00097 0.00000 0.01747 5 R5 -0.06659 -0.17778 0.00000 0.02011 6 R6 -0.00002 0.01977 0.01462 0.02402 7 R7 0.57404 0.56908 0.00000 0.03706 8 R8 -0.00427 -0.00246 0.00000 0.04722 9 R9 -0.00354 0.00095 0.00533 0.05577 10 R10 -0.06659 -0.17778 0.00000 0.05842 11 R11 -0.00354 0.00095 -0.01212 0.05903 12 R12 -0.00427 -0.00246 0.00000 0.06160 13 R13 0.06529 0.18572 0.00068 0.06729 14 R14 -0.00002 0.01977 0.00170 0.07185 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11121 0.10750 0.00239 0.07826 18 A2 -0.02438 -0.02018 0.00000 0.07856 19 A3 -0.01837 -0.02363 -0.00112 0.07934 20 A4 0.03974 -0.00180 -0.00236 0.08553 21 A5 0.00833 0.02480 -0.00078 0.08924 22 A6 -0.01571 -0.00426 0.00000 0.09470 23 A7 -0.00059 -0.04335 0.00000 0.13341 24 A8 -0.01276 0.02287 0.00000 0.15460 25 A9 0.01284 0.01842 0.00347 0.15481 26 A10 -0.10712 -0.10346 -0.01177 0.16091 27 A11 0.03378 0.02803 0.00000 0.17846 28 A12 0.01859 0.02569 0.01406 0.32190 29 A13 -0.04113 -0.02181 -0.00051 0.36028 30 A14 -0.01297 -0.00309 0.00000 0.36030 31 A15 0.01874 0.00360 0.00000 0.36030 32 A16 -0.10712 -0.10346 -0.00015 0.36031 33 A17 -0.01297 -0.00309 -0.00058 0.36056 34 A18 -0.04113 -0.02181 0.00000 0.36059 35 A19 0.01859 0.02569 0.00000 0.36059 36 A20 0.03378 0.02803 -0.00145 0.36061 37 A21 0.01874 0.00360 0.00000 0.36367 38 A22 -0.00059 -0.04335 -0.00690 0.38833 39 A23 0.01284 0.01842 0.00000 0.39345 40 A24 -0.01276 0.02287 -0.00308 0.40698 41 A25 0.11121 0.10750 0.00000 0.41441 42 A26 0.00833 0.02480 -0.02754 0.49212 43 A27 0.03974 -0.00180 0.000001000.00000 44 A28 -0.01837 -0.02363 0.000001000.00000 45 A29 -0.02438 -0.02018 0.000001000.00000 46 A30 -0.01571 -0.00426 0.000001000.00000 47 D1 0.05665 0.05888 0.000001000.00000 48 D2 0.05724 0.06531 0.000001000.00000 49 D3 0.16821 0.11996 0.000001000.00000 50 D4 0.16880 0.12639 0.000001000.00000 51 D5 -0.01551 -0.02930 0.000001000.00000 52 D6 -0.01493 -0.02287 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00773 -0.00410 0.000001000.00000 55 D9 -0.00303 -0.00437 0.000001000.00000 56 D10 0.00303 0.00437 0.000001000.00000 57 D11 -0.00470 0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00773 0.00410 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00470 -0.00028 0.000001000.00000 62 D16 0.06393 0.05789 0.000001000.00000 63 D17 0.17436 0.14421 0.000001000.00000 64 D18 -0.01061 -0.00202 0.000001000.00000 65 D19 0.05980 0.05202 0.000001000.00000 66 D20 0.17023 0.13834 0.000001000.00000 67 D21 -0.01474 -0.00789 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00352 0.00573 0.000001000.00000 70 D24 0.00114 0.00267 0.000001000.00000 71 D25 -0.00114 -0.00267 0.000001000.00000 72 D26 -0.00466 0.00306 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00352 -0.00573 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00466 -0.00306 0.000001000.00000 77 D31 -0.06393 -0.05789 0.000001000.00000 78 D32 -0.05980 -0.05202 0.000001000.00000 79 D33 0.01061 0.00202 0.000001000.00000 80 D34 0.01474 0.00789 0.000001000.00000 81 D35 -0.17436 -0.14421 0.000001000.00000 82 D36 -0.17023 -0.13834 0.000001000.00000 83 D37 -0.05665 -0.05888 0.000001000.00000 84 D38 0.01551 0.02930 0.000001000.00000 85 D39 -0.16821 -0.11996 0.000001000.00000 86 D40 -0.05724 -0.06531 0.000001000.00000 87 D41 0.01493 0.02287 0.000001000.00000 88 D42 -0.16880 -0.12639 0.000001000.00000 RFO step: Lambda0=6.193430926D-06 Lambda=-2.45681468D-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)= 0.06686902 RMS(Int)= 0.00227545 Iteration 2 RMS(Cart)= 0.00329270 RMS(Int)= 0.00062783 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062780 ClnCor: largest displacement from symmetrization is 8.83D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 -0.00961 0.00000 -0.00588 -0.00587 2.60320 R2 4.50938 0.00205 0.00000 -0.14239 -0.14230 4.36709 R3 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R4 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R5 2.59875 -0.00551 0.00000 -0.00134 -0.00135 2.59740 R6 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R7 4.55868 0.00069 0.00000 -0.17739 -0.17748 4.38120 R8 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R9 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R10 2.59875 -0.00551 0.00000 -0.00134 -0.00135 2.59740 R11 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R12 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R13 2.60908 -0.00961 0.00000 -0.00588 -0.00587 2.60320 R14 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02932 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62024 0.00668 0.00000 0.05789 0.05788 1.67812 A2 2.11119 -0.00082 0.00000 -0.00003 -0.00074 2.11045 A3 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A4 1.67360 0.00283 0.00000 0.00547 0.00519 1.67880 A5 1.73968 -0.00993 0.00000 -0.06888 -0.06895 1.67073 A6 2.02819 0.00070 0.00000 0.00022 -0.00021 2.02798 A7 2.12964 0.00510 0.00000 -0.00737 -0.00791 2.12173 A8 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A9 2.06596 -0.00319 0.00000 -0.00430 -0.00480 2.06116 A10 1.61094 0.00687 0.00000 0.06474 0.06468 1.67563 A11 2.11643 -0.00096 0.00000 -0.00136 -0.00087 2.11556 A12 2.08394 -0.00029 0.00000 0.00031 0.00153 2.08547 A13 1.77292 -0.00063 0.00000 -0.03662 -0.03684 1.73608 A14 1.71712 -0.00986 0.00000 -0.06699 -0.06721 1.64991 A15 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A16 1.61094 0.00687 0.00000 0.06474 0.06468 1.67563 A17 1.71712 -0.00986 0.00000 -0.06699 -0.06721 1.64991 A18 1.77292 -0.00063 0.00000 -0.03662 -0.03684 1.73608 A19 2.08394 -0.00029 0.00000 0.00031 0.00153 2.08547 A20 2.11643 -0.00096 0.00000 -0.00136 -0.00087 2.11556 A21 1.99829 0.00257 0.00000 0.01609 0.01393 2.01221 A22 2.12964 0.00510 0.00000 -0.00737 -0.00791 2.12173 A23 2.06596 -0.00319 0.00000 -0.00430 -0.00480 2.06116 A24 2.06060 -0.00311 0.00000 -0.00104 -0.00156 2.05904 A25 1.62024 0.00668 0.00000 0.05789 0.05788 1.67812 A26 1.73968 -0.00993 0.00000 -0.06888 -0.06895 1.67073 A27 1.67360 0.00283 0.00000 0.00547 0.00519 1.67880 A28 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A29 2.11119 -0.00082 0.00000 -0.00003 -0.00074 2.11045 A30 2.02819 0.00070 0.00000 0.00022 -0.00021 2.02798 D1 1.49237 -0.01286 0.00000 -0.11244 -0.11245 1.37993 D2 -1.39758 -0.00686 0.00000 -0.05363 -0.05360 -1.45119 D3 -3.06994 -0.00554 0.00000 -0.07046 -0.07044 -3.14038 D4 0.32329 0.00046 0.00000 -0.01165 -0.01160 0.31169 D5 -0.30163 -0.00529 0.00000 -0.06675 -0.06686 -0.36849 D6 3.09160 0.00071 0.00000 -0.00794 -0.00801 3.08359 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10431 -0.00011 0.00000 -0.00328 -0.00214 -2.10645 D9 2.12110 0.00052 0.00000 0.00940 0.01010 2.13119 D10 -2.12110 -0.00052 0.00000 -0.00940 -0.01010 -2.13119 D11 2.05778 -0.00063 0.00000 -0.01268 -0.01224 2.04554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10431 0.00011 0.00000 0.00328 0.00214 2.10645 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05778 0.00063 0.00000 0.01268 0.01224 -2.04554 D16 -1.48724 0.01272 0.00000 0.10865 0.10868 -1.37856 D17 2.96272 0.00927 0.00000 0.11102 0.11099 3.07372 D18 0.27485 0.00526 0.00000 0.06881 0.06876 0.34361 D19 1.40198 0.00672 0.00000 0.05012 0.05021 1.45219 D20 -0.43125 0.00327 0.00000 0.05249 0.05253 -0.37872 D21 -3.11912 -0.00074 0.00000 0.01028 0.01029 -3.10883 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09733 -0.00026 0.00000 0.00402 0.00268 2.10001 D24 -2.13934 -0.00074 0.00000 -0.00946 -0.00884 -2.14817 D25 2.13934 0.00074 0.00000 0.00946 0.00884 2.14817 D26 -2.04651 0.00048 0.00000 0.01347 0.01152 -2.03500 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09733 0.00026 0.00000 -0.00402 -0.00268 -2.10001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04651 -0.00048 0.00000 -0.01347 -0.01152 2.03500 D31 1.48724 -0.01272 0.00000 -0.10865 -0.10868 1.37856 D32 -1.40198 -0.00672 0.00000 -0.05012 -0.05021 -1.45219 D33 -0.27485 -0.00526 0.00000 -0.06881 -0.06876 -0.34361 D34 3.11912 0.00074 0.00000 -0.01028 -0.01029 3.10883 D35 -2.96272 -0.00927 0.00000 -0.11102 -0.11099 -3.07372 D36 0.43125 -0.00327 0.00000 -0.05249 -0.05253 0.37872 D37 -1.49237 0.01286 0.00000 0.11244 0.11245 -1.37993 D38 0.30163 0.00529 0.00000 0.06675 0.06686 0.36849 D39 3.06994 0.00554 0.00000 0.07046 0.07044 3.14038 D40 1.39758 0.00686 0.00000 0.05363 0.05360 1.45119 D41 -3.09160 -0.00071 0.00000 0.00794 0.00801 -3.08359 D42 -0.32329 -0.00046 0.00000 0.01165 0.01160 -0.31169 Item Value Threshold Converged? Maximum Force 0.012855 0.000450 NO RMS Force 0.004966 0.000300 NO Maximum Displacement 0.164451 0.001800 NO RMS Displacement 0.066909 0.001200 NO Predicted change in Energy=-1.331948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678451 -2.728134 0.135795 2 6 0 1.357006 -1.533345 0.037307 3 6 0 0.903194 -0.394757 0.659308 4 6 0 -0.720817 0.111382 -0.915979 5 6 0 -0.468499 -0.964409 -1.733427 6 6 0 -0.940330 -2.223625 -1.434417 7 1 0 1.042501 -3.610444 -0.352891 8 1 0 2.076283 -1.425199 -0.755838 9 1 0 0.332991 -0.881886 -2.446826 10 1 0 -1.774615 -2.333228 -0.767223 11 1 0 -0.738208 -3.055470 -2.080173 12 1 0 -0.005738 -2.884515 0.948582 13 1 0 1.467518 0.517138 0.630287 14 1 0 0.207870 -0.478559 1.474190 15 1 0 -1.535106 0.064656 -0.216492 16 1 0 -0.403765 1.100341 -1.184852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377554 0.000000 3 C 2.401921 1.374486 0.000000 4 C 3.335720 2.816244 2.318430 0.000000 5 C 2.814287 2.606081 2.816244 1.374486 0.000000 6 C 2.310963 2.814287 3.335720 2.401921 1.377554 7 H 1.072296 2.136705 3.374107 4.156724 3.345221 8 H 2.108692 1.076167 2.107270 3.195387 2.764764 9 H 3.193416 2.764764 3.195387 2.107270 1.076167 10 H 2.643657 3.330785 3.600462 2.666221 2.124418 11 H 2.650394 3.345221 4.156724 3.374107 2.136705 12 H 1.073868 2.124418 2.666221 3.600462 3.330785 13 H 3.376231 2.137363 1.072779 2.710053 3.395628 14 H 2.659574 2.120782 1.074491 2.631235 3.313960 15 H 3.581008 3.313960 2.631235 1.074491 2.120782 16 H 4.191959 3.395628 2.710053 1.072779 2.137363 6 7 8 9 10 6 C 0.000000 7 H 2.650394 0.000000 8 H 3.193416 2.450789 0.000000 9 H 2.108692 3.511837 2.488713 0.000000 10 H 1.073868 3.120752 3.956521 3.060958 0.000000 11 H 1.072296 2.542130 3.511837 2.450789 1.821980 12 H 2.643657 1.821980 3.060958 3.956521 2.525238 13 H 4.191959 4.264295 2.462643 3.565535 4.537515 14 H 3.581008 3.720691 3.059431 3.943690 3.520508 15 H 2.659574 4.490994 3.943690 3.059431 2.471946 16 H 3.376231 4.997534 3.565535 2.462643 3.720624 11 12 13 14 15 11 H 0.000000 12 H 3.120752 0.000000 13 H 4.997534 3.720624 0.000000 14 H 4.490994 2.471946 1.813918 0.000000 15 H 3.720691 3.520508 3.152384 2.488264 0.000000 16 H 4.264295 4.537515 2.671433 3.152384 1.813918 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 0.197749 1.201162 1.155481 2 6 0 -0.457918 -0.001328 1.303040 3 6 0 0.197749 -1.200756 1.159215 4 6 0 0.197749 -1.200756 -1.159215 5 6 0 -0.457918 -0.001328 -1.303040 6 6 0 0.197749 1.201162 -1.155481 7 1 0 -0.323790 2.130923 1.271065 8 1 0 -1.532484 -0.000910 1.244357 9 1 0 -1.532484 -0.000910 -1.244357 10 1 0 1.265549 1.240114 -1.262619 11 1 0 -0.323790 2.130923 -1.271065 12 1 0 1.265549 1.240114 1.262619 13 1 0 -0.303187 -2.132832 1.335717 14 1 0 1.268431 -1.231762 1.244132 15 1 0 1.268431 -1.231762 -1.244132 16 1 0 -0.303187 -2.132832 -1.335717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036670 3.6135795 2.3499273 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 227.3409252726 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968338 0.000000 0.000000 -0.249643 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.590496042 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 -0.003350505 0.005830790 -0.012217382 2 6 0.003186413 -0.007082973 0.018213310 3 6 -0.003590629 0.002858649 -0.008147096 4 6 0.008562516 -0.000928994 0.003641420 5 6 -0.019444060 -0.000029973 -0.003738184 6 6 0.013350510 0.000625762 0.003982554 7 1 0.000442528 0.000043212 0.000395637 8 1 0.003931920 -0.001347012 0.004812985 9 1 -0.004920087 0.001411800 -0.003773436 10 1 0.000429709 -0.000646526 0.000235424 11 1 -0.000355133 0.000291811 -0.000378092 12 1 -0.000413819 -0.000383633 -0.000582795 13 1 -0.001110833 0.000482859 -0.003130873 14 1 0.000015764 -0.000124776 -0.000206269 15 1 0.000158479 -0.000169255 -0.000067836 16 1 0.003107227 -0.000831739 0.000960633 ------------------------------------------------------------------- Cartesian Forces: Max 0.019444060 RMS 0.005502855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008649251 RMS 0.003132348 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 --- -0.21988 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03865 0.04978 0.05438 0.05852 Eigenvalues --- 0.06220 0.06236 0.06745 0.07026 0.07235 Eigenvalues --- 0.07853 0.07915 0.07929 0.07946 0.08853 Eigenvalues --- 0.09027 0.09200 0.14108 0.15221 0.15232 Eigenvalues --- 0.16054 0.18238 0.32003 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38795 0.39321 0.40692 Eigenvalues --- 0.41429 0.491041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57576 -0.56212 0.18523 0.18523 -0.17735 R10 D17 D35 D36 D20 1 -0.17735 0.14034 -0.14034 -0.13642 0.13642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06523 0.18523 -0.00146 -0.21988 2 R2 -0.57591 -0.56212 0.00000 0.00614 3 R3 0.00407 -0.00110 -0.01805 0.01540 4 R4 0.00338 -0.00098 0.00000 0.01658 5 R5 -0.06624 -0.17735 0.00000 0.02040 6 R6 -0.00001 0.01976 0.00970 0.02437 7 R7 0.57386 0.57576 0.00000 0.03865 8 R8 -0.00426 -0.00243 0.00000 0.04978 9 R9 -0.00353 0.00096 0.00177 0.05438 10 R10 -0.06624 -0.17735 0.00000 0.05852 11 R11 -0.00353 0.00096 -0.00740 0.06220 12 R12 -0.00426 -0.00243 0.00000 0.06236 13 R13 0.06523 0.18523 0.00111 0.06745 14 R14 -0.00001 0.01976 -0.00085 0.07026 15 R15 0.00338 -0.00098 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11043 0.10592 -0.00033 0.07915 18 A2 -0.02799 -0.02228 0.00000 0.07929 19 A3 -0.01586 -0.02154 -0.00004 0.07946 20 A4 0.04101 -0.00073 0.00120 0.08853 21 A5 0.00789 0.02520 0.00000 0.09027 22 A6 -0.01411 -0.00369 -0.00057 0.09200 23 A7 -0.00057 -0.04165 0.00000 0.14108 24 A8 -0.01226 0.02199 0.00000 0.15221 25 A9 0.01224 0.01742 0.00186 0.15232 26 A10 -0.10652 -0.09926 -0.00707 0.16054 27 A11 0.03357 0.02659 0.00000 0.18238 28 A12 0.01565 0.02286 0.01008 0.32003 29 A13 -0.04200 -0.02458 -0.00015 0.36028 30 A14 -0.01248 -0.00253 0.00000 0.36030 31 A15 0.01554 0.00180 0.00000 0.36030 32 A16 -0.10652 -0.09926 -0.00014 0.36031 33 A17 -0.01248 -0.00253 0.00006 0.36057 34 A18 -0.04200 -0.02458 0.00000 0.36059 35 A19 0.01565 0.02286 0.00000 0.36059 36 A20 0.03357 0.02659 -0.00017 0.36063 37 A21 0.01554 0.00180 0.00000 0.36367 38 A22 -0.00057 -0.04165 -0.00612 0.38795 39 A23 0.01224 0.01742 0.00000 0.39321 40 A24 -0.01226 0.02199 -0.00070 0.40692 41 A25 0.11043 0.10592 0.00000 0.41429 42 A26 0.00789 0.02520 -0.01366 0.49104 43 A27 0.04101 -0.00073 0.000001000.00000 44 A28 -0.01586 -0.02154 0.000001000.00000 45 A29 -0.02799 -0.02228 0.000001000.00000 46 A30 -0.01411 -0.00369 0.000001000.00000 47 D1 0.05609 0.05971 0.000001000.00000 48 D2 0.05617 0.06440 0.000001000.00000 49 D3 0.16815 0.12066 0.000001000.00000 50 D4 0.16823 0.12534 0.000001000.00000 51 D5 -0.01571 -0.02844 0.000001000.00000 52 D6 -0.01563 -0.02376 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00518 -0.00177 0.000001000.00000 55 D9 0.00093 -0.00225 0.000001000.00000 56 D10 -0.00093 0.00225 0.000001000.00000 57 D11 -0.00611 0.00049 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00518 0.00177 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00611 -0.00049 0.000001000.00000 62 D16 0.06302 0.05301 0.000001000.00000 63 D17 0.17413 0.14034 0.000001000.00000 64 D18 -0.01114 -0.00391 0.000001000.00000 65 D19 0.05875 0.04908 0.000001000.00000 66 D20 0.16986 0.13642 0.000001000.00000 67 D21 -0.01541 -0.00784 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00252 0.00761 0.000001000.00000 70 D24 0.00341 0.00465 0.000001000.00000 71 D25 -0.00341 -0.00465 0.000001000.00000 72 D26 -0.00593 0.00295 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00252 -0.00761 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00593 -0.00295 0.000001000.00000 77 D31 -0.06302 -0.05301 0.000001000.00000 78 D32 -0.05875 -0.04908 0.000001000.00000 79 D33 0.01114 0.00391 0.000001000.00000 80 D34 0.01541 0.00784 0.000001000.00000 81 D35 -0.17413 -0.14034 0.000001000.00000 82 D36 -0.16986 -0.13642 0.000001000.00000 83 D37 -0.05609 -0.05971 0.000001000.00000 84 D38 0.01571 0.02844 0.000001000.00000 85 D39 -0.16815 -0.12066 0.000001000.00000 86 D40 -0.05617 -0.06440 0.000001000.00000 87 D41 0.01563 0.02376 0.000001000.00000 88 D42 -0.16823 -0.12534 0.000001000.00000 RFO step: Lambda0=9.665028808D-06 Lambda=-1.49808115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255393 RMS(Int)= 0.00213651 Iteration 2 RMS(Cart)= 0.00316565 RMS(Int)= 0.00049886 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049884 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00112 0.00113 2.60433 R2 4.36709 0.00002 0.00000 -0.16241 -0.16233 4.20475 R3 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R4 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R5 2.59740 -0.00112 0.00000 0.00511 0.00510 2.60250 R6 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R7 4.38120 -0.00129 0.00000 -0.18466 -0.18474 4.19646 R8 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R9 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R10 2.59740 -0.00112 0.00000 0.00511 0.00510 2.60250 R11 2.03049 -0.00016 0.00000 -0.00087 -0.00087 2.02963 R12 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R13 2.60320 -0.00401 0.00000 0.00112 0.00113 2.60433 R14 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R15 2.02932 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67812 0.00416 0.00000 0.05746 0.05676 1.73488 A2 2.11045 -0.00075 0.00000 -0.00248 -0.00403 2.10642 A3 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A4 1.67880 0.00303 0.00000 0.02611 0.02607 1.70487 A5 1.67073 -0.00616 0.00000 -0.05909 -0.05881 1.61192 A6 2.02798 0.00015 0.00000 -0.00552 -0.00530 2.02267 A7 2.12173 0.00361 0.00000 -0.00403 -0.00453 2.11720 A8 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A9 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A10 1.67563 0.00430 0.00000 0.06172 0.06098 1.73661 A11 2.11556 -0.00086 0.00000 -0.00480 -0.00494 2.11063 A12 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08518 A13 1.73608 0.00092 0.00000 -0.01093 -0.01073 1.72535 A14 1.64991 -0.00579 0.00000 -0.05110 -0.05094 1.59897 A15 2.01221 0.00102 0.00000 0.00473 0.00404 2.01625 A16 1.67563 0.00430 0.00000 0.06172 0.06098 1.73661 A17 1.64991 -0.00579 0.00000 -0.05110 -0.05094 1.59897 A18 1.73608 0.00092 0.00000 -0.01093 -0.01073 1.72535 A19 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08518 A20 2.11556 -0.00086 0.00000 -0.00480 -0.00494 2.11063 A21 2.01221 0.00102 0.00000 0.00473 0.00404 2.01625 A22 2.12173 0.00361 0.00000 -0.00403 -0.00453 2.11720 A23 2.06116 -0.00212 0.00000 -0.00382 -0.00400 2.05716 A24 2.05904 -0.00233 0.00000 -0.00351 -0.00370 2.05534 A25 1.67812 0.00416 0.00000 0.05746 0.05676 1.73488 A26 1.67073 -0.00616 0.00000 -0.05909 -0.05881 1.61192 A27 1.67880 0.00303 0.00000 0.02611 0.02607 1.70487 A28 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A29 2.11045 -0.00075 0.00000 -0.00248 -0.00403 2.10642 A30 2.02798 0.00015 0.00000 -0.00552 -0.00530 2.02267 D1 1.37993 -0.00865 0.00000 -0.11003 -0.11016 1.26977 D2 -1.45119 -0.00517 0.00000 -0.06776 -0.06777 -1.51895 D3 -3.14038 -0.00260 0.00000 -0.04332 -0.04354 3.09926 D4 0.31169 0.00088 0.00000 -0.00105 -0.00115 0.31054 D5 -0.36849 -0.00396 0.00000 -0.07485 -0.07489 -0.44338 D6 3.08359 -0.00047 0.00000 -0.03259 -0.03250 3.05108 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10645 0.00023 0.00000 0.00231 0.00336 -2.10310 D9 2.13119 0.00063 0.00000 0.01379 0.01521 2.14641 D10 -2.13119 -0.00063 0.00000 -0.01379 -0.01521 -2.14641 D11 2.04554 -0.00040 0.00000 -0.01148 -0.01185 2.03368 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10645 -0.00023 0.00000 -0.00231 -0.00336 2.10310 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04554 0.00040 0.00000 0.01148 0.01185 -2.03368 D16 -1.37856 0.00856 0.00000 0.10767 0.10786 -1.27070 D17 3.07372 0.00488 0.00000 0.08166 0.08186 -3.12760 D18 0.34361 0.00433 0.00000 0.08420 0.08422 0.42783 D19 1.45219 0.00504 0.00000 0.06541 0.06548 1.51767 D20 -0.37872 0.00136 0.00000 0.03940 0.03948 -0.33924 D21 -3.10883 0.00081 0.00000 0.04194 0.04184 -3.06699 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10001 -0.00037 0.00000 -0.00038 -0.00128 2.09874 D24 -2.14817 -0.00047 0.00000 -0.00896 -0.00918 -2.15735 D25 2.14817 0.00047 0.00000 0.00896 0.00918 2.15735 D26 -2.03500 0.00011 0.00000 0.00858 0.00790 -2.02710 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10001 0.00037 0.00000 0.00038 0.00128 -2.09874 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03500 -0.00011 0.00000 -0.00858 -0.00790 2.02710 D31 1.37856 -0.00856 0.00000 -0.10767 -0.10786 1.27070 D32 -1.45219 -0.00504 0.00000 -0.06541 -0.06548 -1.51767 D33 -0.34361 -0.00433 0.00000 -0.08420 -0.08422 -0.42783 D34 3.10883 -0.00081 0.00000 -0.04194 -0.04184 3.06699 D35 -3.07372 -0.00488 0.00000 -0.08166 -0.08186 3.12760 D36 0.37872 -0.00136 0.00000 -0.03940 -0.03948 0.33924 D37 -1.37993 0.00865 0.00000 0.11003 0.11016 -1.26977 D38 0.36849 0.00396 0.00000 0.07485 0.07489 0.44338 D39 3.14038 0.00260 0.00000 0.04332 0.04354 -3.09926 D40 1.45119 0.00517 0.00000 0.06776 0.06777 1.51895 D41 -3.08359 0.00047 0.00000 0.03259 0.03250 -3.05108 D42 -0.31169 -0.00088 0.00000 0.00105 0.00115 -0.31054 Item Value Threshold Converged? Maximum Force 0.008649 0.000450 NO RMS Force 0.003132 0.000300 NO Maximum Displacement 0.183746 0.001800 NO RMS Displacement 0.062401 0.001200 NO Predicted change in Energy=-8.335437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653201 -2.718453 0.101724 2 6 0 1.371234 -1.542542 0.070611 3 6 0 0.871707 -0.384209 0.623220 4 6 0 -0.683827 0.100587 -0.885643 5 6 0 -0.502749 -0.958498 -1.747146 6 6 0 -0.905408 -2.232698 -1.410122 7 1 0 1.034653 -3.605232 -0.365461 8 1 0 2.156281 -1.453356 -0.661169 9 1 0 0.235757 -0.854806 -2.524072 10 1 0 -1.699373 -2.367137 -0.699762 11 1 0 -0.724794 -3.056884 -2.072120 12 1 0 -0.078921 -2.872166 0.872071 13 1 0 1.430222 0.530630 0.584359 14 1 0 0.137646 -0.445405 1.404856 15 1 0 -1.460278 0.052603 -0.145125 16 1 0 -0.356616 1.087515 -1.148868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378153 0.000000 3 C 2.401749 1.377185 0.000000 4 C 3.272541 2.799566 2.220671 0.000000 5 C 2.802139 2.675287 2.799566 1.377185 0.000000 6 C 2.225060 2.802139 3.272541 2.401749 1.378153 7 H 1.072448 2.134979 3.373282 4.117871 3.358252 8 H 2.107541 1.076920 2.107809 3.245203 2.914562 9 H 3.246882 2.914562 3.245203 2.107809 1.076920 10 H 2.510060 3.271399 3.506100 2.674986 2.124426 11 H 2.595958 3.358252 4.117871 3.373282 2.134979 12 H 1.073809 2.124426 2.674986 3.506100 3.271399 13 H 3.375388 2.136694 1.072558 2.610564 3.374877 14 H 2.670337 2.122654 1.074033 2.493855 3.257067 15 H 3.493777 3.257067 2.493855 1.074033 2.122654 16 H 4.131477 3.374877 2.610564 1.072558 2.136694 6 7 8 9 10 6 C 0.000000 7 H 2.595958 0.000000 8 H 3.246882 2.444599 0.000000 9 H 2.107541 3.586457 2.741729 0.000000 10 H 1.073809 3.019856 3.962644 3.059408 0.000000 11 H 1.072448 2.511777 3.586457 2.444599 1.819044 12 H 2.510060 1.819044 3.059408 3.962644 2.313348 13 H 4.131477 4.261924 2.452490 3.606734 4.454255 14 H 3.493777 3.731374 3.059300 3.951419 3.390739 15 H 2.670337 4.433169 3.951419 3.059300 2.493979 16 H 3.375388 4.956938 3.606734 2.452490 3.733539 11 12 13 14 15 11 H 0.000000 12 H 3.019856 0.000000 13 H 4.956938 3.733539 0.000000 14 H 4.433169 2.493979 1.815658 0.000000 15 H 3.731374 3.390739 3.019213 2.281187 0.000000 16 H 4.261924 4.454255 2.550880 3.019213 1.815658 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 0.191626 1.200985 1.112530 2 6 0 -0.444535 -0.000651 1.337643 3 6 0 0.191626 -1.200763 1.110336 4 6 0 0.191626 -1.200763 -1.110336 5 6 0 -0.444535 -0.000651 -1.337643 6 6 0 0.191626 1.200985 -1.112530 7 1 0 -0.325630 2.129446 1.255888 8 1 0 -1.520943 0.000110 1.370865 9 1 0 -1.520943 0.000110 -1.370865 10 1 0 1.263421 1.249678 -1.156674 11 1 0 -0.325630 2.129446 -1.255888 12 1 0 1.263421 1.249678 1.156674 13 1 0 -0.313493 -2.132415 1.275440 14 1 0 1.264351 -1.244249 1.140594 15 1 0 1.264351 -1.244249 -1.140594 16 1 0 -0.313493 -2.132415 -1.275440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200750 3.7210933 2.3884101 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 228.5951165094 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000371 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.598484884 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.002336220 0.003739240 -0.008778641 2 6 0.000917978 -0.004099106 0.011268987 3 6 -0.003543555 0.002311250 -0.007679567 4 6 0.007950936 -0.001271116 0.003470057 5 6 -0.011963494 -0.000084474 -0.001226005 6 6 0.009456412 0.000063955 0.002660179 7 1 0.000915893 -0.000339771 0.001057118 8 1 0.002248198 -0.000953235 0.003922268 9 1 -0.003983196 0.000988838 -0.002122166 10 1 -0.000953556 -0.000028682 -0.001275982 11 1 -0.001093097 0.000286349 -0.000891597 12 1 0.001188041 -0.000696131 0.000801361 13 1 0.000582102 -0.000172127 -0.000303269 14 1 0.001853975 -0.000359339 0.001483357 15 1 -0.001487315 0.000682006 -0.001757685 16 1 0.000246898 -0.000067657 -0.000628415 ------------------------------------------------------------------- Cartesian Forces: Max 0.011963494 RMS 0.003819896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853008 RMS 0.001829120 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 --- -0.21960 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05971 Eigenvalues --- 0.06282 0.06565 0.06685 0.06812 0.06893 Eigenvalues --- 0.07992 0.08064 0.08117 0.08118 0.08705 Eigenvalues --- 0.09231 0.09496 0.14924 0.15032 0.15038 Eigenvalues --- 0.16116 0.18679 0.31812 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38760 0.39288 0.40654 Eigenvalues --- 0.41444 0.490751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58119 -0.56457 0.18452 0.18452 -0.17673 R10 D17 D35 D36 D20 1 -0.17673 0.13713 -0.13713 -0.13433 0.13433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06509 0.18452 -0.00091 -0.21960 2 R2 -0.57779 -0.56457 0.00000 0.00608 3 R3 0.00411 -0.00110 0.00000 0.01558 4 R4 0.00341 -0.00100 -0.01027 0.01668 5 R5 -0.06563 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01975 0.00538 0.02453 7 R7 0.57518 0.58119 0.00000 0.03993 8 R8 -0.00422 -0.00242 0.00000 0.05167 9 R9 -0.00350 0.00096 0.00054 0.05245 10 R10 -0.06563 -0.17673 0.00000 0.05971 11 R11 -0.00350 0.00096 0.00000 0.06282 12 R12 -0.00422 -0.00242 0.00007 0.06565 13 R13 0.06509 0.18452 -0.00114 0.06685 14 R14 0.00000 0.01975 -0.00079 0.06812 15 R15 0.00341 -0.00100 0.00000 0.06893 16 R16 0.00411 -0.00110 0.00000 0.07992 17 A1 0.10939 0.10490 -0.00010 0.08064 18 A2 -0.03410 -0.02631 -0.00013 0.08117 19 A3 -0.01507 -0.02090 0.00000 0.08118 20 A4 0.04275 0.00063 0.00000 0.08705 21 A5 0.00806 0.02503 0.00063 0.09231 22 A6 -0.01397 -0.00428 0.00028 0.09496 23 A7 -0.00038 -0.03967 0.00000 0.14924 24 A8 -0.01143 0.02134 0.00087 0.15032 25 A9 0.01137 0.01598 0.00000 0.15038 26 A10 -0.10673 -0.09508 -0.00475 0.16116 27 A11 0.03624 0.02742 0.00000 0.18679 28 A12 0.01479 0.02206 0.00643 0.31812 29 A13 -0.04305 -0.02793 -0.00014 0.36028 30 A14 -0.01114 -0.00235 0.00000 0.36030 31 A15 0.01424 0.00163 0.00000 0.36030 32 A16 -0.10673 -0.09508 -0.00012 0.36031 33 A17 -0.01114 -0.00235 0.00016 0.36057 34 A18 -0.04305 -0.02793 0.00000 0.36059 35 A19 0.01479 0.02206 0.00000 0.36059 36 A20 0.03624 0.02742 0.00025 0.36064 37 A21 0.01424 0.00163 0.00000 0.36367 38 A22 -0.00038 -0.03967 -0.00458 0.38760 39 A23 0.01137 0.01598 0.00000 0.39288 40 A24 -0.01143 0.02134 0.00032 0.40654 41 A25 0.10939 0.10490 0.00000 0.41444 42 A26 0.00806 0.02503 -0.00840 0.49075 43 A27 0.04275 0.00063 0.000001000.00000 44 A28 -0.01507 -0.02090 0.000001000.00000 45 A29 -0.03410 -0.02631 0.000001000.00000 46 A30 -0.01397 -0.00428 0.000001000.00000 47 D1 0.05562 0.05867 0.000001000.00000 48 D2 0.05483 0.06249 0.000001000.00000 49 D3 0.16802 0.11978 0.000001000.00000 50 D4 0.16723 0.12360 0.000001000.00000 51 D5 -0.01543 -0.02821 0.000001000.00000 52 D6 -0.01622 -0.02439 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00220 0.00074 0.000001000.00000 55 D9 0.00576 0.00073 0.000001000.00000 56 D10 -0.00576 -0.00073 0.000001000.00000 57 D11 -0.00796 0.00001 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00220 -0.00074 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00796 -0.00001 0.000001000.00000 62 D16 0.06045 0.04869 0.000001000.00000 63 D17 0.17206 0.13713 0.000001000.00000 64 D18 -0.01217 -0.00496 0.000001000.00000 65 D19 0.05681 0.04588 0.000001000.00000 66 D20 0.16842 0.13433 0.000001000.00000 67 D21 -0.01581 -0.00776 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00112 0.00967 0.000001000.00000 70 D24 0.00664 0.00788 0.000001000.00000 71 D25 -0.00664 -0.00788 0.000001000.00000 72 D26 -0.00776 0.00179 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00112 -0.00967 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00776 -0.00179 0.000001000.00000 77 D31 -0.06045 -0.04869 0.000001000.00000 78 D32 -0.05681 -0.04588 0.000001000.00000 79 D33 0.01217 0.00496 0.000001000.00000 80 D34 0.01581 0.00776 0.000001000.00000 81 D35 -0.17206 -0.13713 0.000001000.00000 82 D36 -0.16842 -0.13433 0.000001000.00000 83 D37 -0.05562 -0.05867 0.000001000.00000 84 D38 0.01543 0.02821 0.000001000.00000 85 D39 -0.16802 -0.11978 0.000001000.00000 86 D40 -0.05483 -0.06249 0.000001000.00000 87 D41 0.01622 0.02439 0.000001000.00000 88 D42 -0.16723 -0.12360 0.000001000.00000 RFO step: Lambda0=3.781828912D-06 Lambda=-6.08046891D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05288520 RMS(Int)= 0.00222826 Iteration 2 RMS(Cart)= 0.00313037 RMS(Int)= 0.00064147 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00064145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064145 ClnCor: largest displacement from symmetrization is 2.78D-08 for atom 11. 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 4.20475 0.00156 0.00000 -0.15587 -0.15576 4.04899 R3 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R4 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R5 2.60250 -0.00054 0.00000 0.00711 0.00709 2.60959 R6 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19646 0.00105 0.00000 -0.17186 -0.17197 4.02450 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 2.60250 -0.00054 0.00000 0.00711 0.00709 2.60959 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 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73488 0.00214 0.00000 0.05720 0.05641 1.79128 A2 2.10642 -0.00066 0.00000 -0.00719 -0.00985 2.09658 A3 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A4 1.70487 0.00241 0.00000 0.04167 0.04164 1.74651 A5 1.61192 -0.00236 0.00000 -0.02963 -0.02909 1.58283 A6 2.02267 -0.00004 0.00000 -0.01242 -0.01261 2.01007 A7 2.11720 0.00208 0.00000 -0.01009 -0.01059 2.10661 A8 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A9 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A10 1.73661 0.00214 0.00000 0.06000 0.05915 1.79576 A11 2.11063 -0.00080 0.00000 -0.01110 -0.01247 2.09816 A12 2.08518 -0.00031 0.00000 -0.00868 -0.00910 2.07609 A13 1.72535 0.00175 0.00000 0.01399 0.01440 1.73974 A14 1.59897 -0.00186 0.00000 -0.01285 -0.01239 1.58658 A15 2.01625 0.00026 0.00000 -0.00566 -0.00610 2.01015 A16 1.73661 0.00214 0.00000 0.06000 0.05915 1.79576 A17 1.59897 -0.00186 0.00000 -0.01285 -0.01239 1.58658 A18 1.72535 0.00175 0.00000 0.01399 0.01440 1.73974 A19 2.08518 -0.00031 0.00000 -0.00868 -0.00910 2.07609 A20 2.11063 -0.00080 0.00000 -0.01110 -0.01247 2.09816 A21 2.01625 0.00026 0.00000 -0.00566 -0.00610 2.01015 A22 2.11720 0.00208 0.00000 -0.01009 -0.01059 2.10661 A23 2.05716 -0.00127 0.00000 -0.00059 -0.00064 2.05652 A24 2.05534 -0.00127 0.00000 0.00026 0.00020 2.05554 A25 1.73488 0.00214 0.00000 0.05720 0.05641 1.79128 A26 1.61192 -0.00236 0.00000 -0.02963 -0.02909 1.58283 A27 1.70487 0.00241 0.00000 0.04167 0.04164 1.74651 A28 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A29 2.10642 -0.00066 0.00000 -0.00719 -0.00985 2.09658 A30 2.02267 -0.00004 0.00000 -0.01242 -0.01261 2.01007 D1 1.26977 -0.00485 0.00000 -0.10922 -0.10933 1.16044 D2 -1.51895 -0.00308 0.00000 -0.07603 -0.07598 -1.59493 D3 3.09926 -0.00075 0.00000 -0.02361 -0.02411 3.07515 D4 0.31054 0.00102 0.00000 0.00959 0.00923 0.31978 D5 -0.44338 -0.00330 0.00000 -0.10643 -0.10624 -0.54962 D6 3.05108 -0.00153 0.00000 -0.07323 -0.07289 2.97819 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10310 0.00039 0.00000 0.00670 0.00756 -2.09554 D9 2.14641 0.00057 0.00000 0.01967 0.02141 2.16781 D10 -2.14641 -0.00057 0.00000 -0.01967 -0.02141 -2.16781 D11 2.03368 -0.00017 0.00000 -0.01297 -0.01385 2.01983 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10310 -0.00039 0.00000 -0.00670 -0.00756 2.09554 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03368 0.00017 0.00000 0.01297 0.01385 -2.01983 D16 -1.27070 0.00485 0.00000 0.10774 0.10792 -1.16277 D17 -3.12760 0.00156 0.00000 0.05418 0.05468 -3.07292 D18 0.42783 0.00386 0.00000 0.12604 0.12580 0.55363 D19 1.51767 0.00309 0.00000 0.07467 0.07472 1.59239 D20 -0.33924 -0.00021 0.00000 0.02111 0.02148 -0.31776 D21 -3.06699 0.00209 0.00000 0.09297 0.09260 -2.97439 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09874 -0.00043 0.00000 -0.00376 -0.00406 2.09468 D24 -2.15735 -0.00032 0.00000 -0.01042 -0.01116 -2.16851 D25 2.15735 0.00032 0.00000 0.01042 0.01116 2.16851 D26 -2.02710 -0.00011 0.00000 0.00666 0.00710 -2.01999 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09874 0.00043 0.00000 0.00376 0.00406 -2.09468 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02710 0.00011 0.00000 -0.00666 -0.00710 2.01999 D31 1.27070 -0.00485 0.00000 -0.10774 -0.10792 1.16277 D32 -1.51767 -0.00309 0.00000 -0.07467 -0.07472 -1.59239 D33 -0.42783 -0.00386 0.00000 -0.12604 -0.12580 -0.55363 D34 3.06699 -0.00209 0.00000 -0.09297 -0.09260 2.97439 D35 3.12760 -0.00156 0.00000 -0.05418 -0.05468 3.07292 D36 0.33924 0.00021 0.00000 -0.02111 -0.02148 0.31776 D37 -1.26977 0.00485 0.00000 0.10922 0.10933 -1.16044 D38 0.44338 0.00330 0.00000 0.10643 0.10624 0.54962 D39 -3.09926 0.00075 0.00000 0.02361 0.02411 -3.07515 D40 1.51895 0.00308 0.00000 0.07603 0.07598 1.59493 D41 -3.05108 0.00153 0.00000 0.07323 0.07289 -2.97819 D42 -0.31054 -0.00102 0.00000 -0.00959 -0.00923 -0.31978 Item Value Threshold Converged? Maximum Force 0.004853 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.210482 0.001800 NO RMS Displacement 0.052656 0.001200 NO Predicted change in Energy=-3.748317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631339 -2.707246 0.067207 2 6 0 1.383360 -1.552223 0.106853 3 6 0 0.843632 -0.375686 0.587937 4 6 0 -0.648158 0.089244 -0.859095 5 6 0 -0.539982 -0.952795 -1.758783 6 6 0 -0.869531 -2.239485 -1.388633 7 1 0 1.039286 -3.600949 -0.364435 8 1 0 2.233026 -1.483378 -0.552301 9 1 0 0.124375 -0.826197 -2.597686 10 1 0 -1.642648 -2.391015 -0.659301 11 1 0 -0.724375 -3.051287 -2.075180 12 1 0 -0.123681 -2.864416 0.814093 13 1 0 1.414175 0.532446 0.557042 14 1 0 0.101901 -0.422771 1.362422 15 1 0 -1.413629 0.049558 -0.107638 16 1 0 -0.330356 1.076145 -1.135148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378835 0.000000 3 C 2.398416 1.380937 0.000000 4 C 3.211776 2.784697 2.129671 0.000000 5 C 2.790040 2.745752 2.784697 1.380937 0.000000 6 C 2.142633 2.790040 3.211776 2.398416 1.378835 7 H 1.073052 2.130206 3.368622 4.087748 3.383934 8 H 2.108802 1.077569 2.111289 3.296739 3.070292 9 H 3.301062 3.070292 3.296739 2.111289 1.077569 10 H 2.408076 3.232227 3.434930 2.679667 2.119720 11 H 2.558544 3.383934 4.087748 3.368622 2.130206 12 H 1.073590 2.119720 2.679667 3.434930 3.232227 13 H 3.368734 2.132947 1.072929 2.540686 3.374568 14 H 2.678938 2.119965 1.073409 2.399976 3.230303 15 H 3.436922 3.230303 2.399976 1.073409 2.119965 16 H 4.084674 3.374568 2.540686 1.072929 2.132947 6 7 8 9 10 6 C 0.000000 7 H 2.558544 0.000000 8 H 3.301062 2.438117 0.000000 9 H 2.108802 3.677461 3.010299 0.000000 10 H 1.073590 2.956967 3.981972 3.054237 0.000000 11 H 1.073052 2.517792 3.677461 2.438117 1.812153 12 H 2.408076 1.812153 3.054237 3.981972 2.168469 13 H 4.084674 4.251425 2.442274 3.669033 4.401168 14 H 3.436922 3.736514 3.054954 3.980667 3.317348 15 H 2.678938 4.405558 3.980667 3.054954 2.512605 16 H 3.368734 4.934078 3.669033 2.442274 3.737612 11 12 13 14 15 11 H 0.000000 12 H 2.956967 0.000000 13 H 4.934078 3.737612 0.000000 14 H 4.405558 2.512605 1.811943 0.000000 15 H 3.736514 3.317348 2.944733 2.163563 0.000000 16 H 4.251425 4.401168 2.490483 2.944733 1.811943 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 0.183445 1.199083 1.071317 2 6 0 -0.427361 0.000265 1.372876 3 6 0 0.183445 -1.199324 1.064836 4 6 0 0.183445 -1.199324 -1.064836 5 6 0 -0.427361 0.000265 -1.372876 6 6 0 0.183445 1.199083 -1.071317 7 1 0 -0.325450 2.124977 1.258896 8 1 0 -1.496781 0.000887 1.505149 9 1 0 -1.496781 0.000887 -1.505149 10 1 0 1.255421 1.256508 -1.084234 11 1 0 -0.325450 2.124977 -1.258896 12 1 0 1.255421 1.256508 1.084234 13 1 0 -0.325587 -2.126425 1.245241 14 1 0 1.255218 -1.256096 1.081781 15 1 0 1.255218 -1.256096 -1.081781 16 1 0 -0.325587 -2.126425 -1.245241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572931 3.8028234 2.4156008 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 229.6899316809 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.602096499 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 0.001274303 -0.000552004 -0.002173741 2 6 -0.000454086 -0.001427539 0.003187800 3 6 -0.000865709 0.002421650 -0.003620348 4 6 0.004170700 0.000852006 0.001264954 5 6 -0.003479540 -0.000484628 0.000253118 6 6 0.001924130 -0.000754529 -0.001543410 7 1 0.000463012 -0.000499433 0.000482766 8 1 0.000177322 -0.000424110 0.002269642 9 1 -0.002286873 0.000343879 -0.000120620 10 1 -0.001592368 0.000238114 -0.001538067 11 1 -0.000603654 -0.000166996 -0.000551897 12 1 0.001507199 -0.000727896 0.001468504 13 1 0.001116668 -0.000122185 0.001190922 14 1 0.001836547 -0.000244001 0.002098038 15 1 -0.002037480 0.000963376 -0.001659756 16 1 -0.001150172 0.000584296 -0.001007906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170700 RMS 0.001585250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105014 RMS 0.001127115 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 --- -0.21934 0.00603 0.01450 0.01631 0.02078 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09690 0.09893 0.14849 0.14872 0.15778 Eigenvalues --- 0.16235 0.19092 0.31538 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36065 0.36367 0.38696 0.39301 0.40598 Eigenvalues --- 0.41486 0.489521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58960 -0.56419 0.18365 0.18365 -0.17609 R10 D17 D35 D36 D20 1 -0.17609 0.13257 -0.13257 -0.13129 0.13129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.18365 -0.00156 -0.21934 2 R2 -0.57919 -0.56419 0.00000 0.00603 3 R3 0.00415 -0.00113 0.00000 0.01450 4 R4 0.00344 -0.00100 0.00299 0.01631 5 R5 -0.06499 -0.17609 0.00000 0.02078 6 R6 0.00000 0.01971 0.00103 0.02520 7 R7 0.57714 0.58960 0.00000 0.04138 8 R8 -0.00420 -0.00243 0.00013 0.04965 9 R9 -0.00349 0.00099 0.00000 0.05252 10 R10 -0.06499 -0.17609 -0.00083 0.06227 11 R11 -0.00349 0.00099 0.00000 0.06269 12 R12 -0.00420 -0.00243 0.00000 0.06393 13 R13 0.06474 0.18365 0.00000 0.06601 14 R14 0.00000 0.01971 -0.00015 0.06640 15 R15 0.00344 -0.00100 -0.00364 0.07008 16 R16 0.00415 -0.00113 0.00000 0.07927 17 A1 0.10874 0.10291 0.00064 0.08189 18 A2 -0.04276 -0.03215 -0.00213 0.08283 19 A3 -0.01769 -0.02278 0.00000 0.08286 20 A4 0.04432 0.00114 0.00000 0.08679 21 A5 0.00898 0.02547 0.00077 0.09690 22 A6 -0.01630 -0.00635 0.00169 0.09893 23 A7 -0.00016 -0.03711 -0.00018 0.14849 24 A8 -0.01044 0.02065 0.00000 0.14872 25 A9 0.01033 0.01430 0.00000 0.15778 26 A10 -0.10733 -0.09270 -0.00018 0.16235 27 A11 0.04258 0.03142 0.00000 0.19092 28 A12 0.01826 0.02492 0.00601 0.31538 29 A13 -0.04459 -0.03168 0.00051 0.36029 30 A14 -0.01049 -0.00283 0.00000 0.36030 31 A15 0.01635 0.00435 0.00000 0.36030 32 A16 -0.10733 -0.09270 0.00003 0.36031 33 A17 -0.01049 -0.00283 0.00023 0.36057 34 A18 -0.04459 -0.03168 0.00000 0.36059 35 A19 0.01826 0.02492 0.00000 0.36059 36 A20 0.04258 0.03142 0.00068 0.36065 37 A21 0.01635 0.00435 0.00000 0.36367 38 A22 -0.00016 -0.03711 -0.00530 0.38696 39 A23 0.01033 0.01430 0.00000 0.39301 40 A24 -0.01044 0.02065 0.00216 0.40598 41 A25 0.10874 0.10291 0.00000 0.41486 42 A26 0.00898 0.02547 -0.00269 0.48952 43 A27 0.04432 0.00114 0.000001000.00000 44 A28 -0.01769 -0.02278 0.000001000.00000 45 A29 -0.04276 -0.03215 0.000001000.00000 46 A30 -0.01630 -0.00635 0.000001000.00000 47 D1 0.05505 0.05944 0.000001000.00000 48 D2 0.05360 0.06207 0.000001000.00000 49 D3 0.16666 0.11820 0.000001000.00000 50 D4 0.16521 0.12084 0.000001000.00000 51 D5 -0.01471 -0.02484 0.000001000.00000 52 D6 -0.01616 -0.02220 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00202 0.000001000.00000 55 D9 0.01072 0.00322 0.000001000.00000 56 D10 -0.01072 -0.00322 0.000001000.00000 57 D11 -0.01042 -0.00120 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00030 -0.00201 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01042 0.00120 0.000001000.00000 62 D16 0.05779 0.04261 0.000001000.00000 63 D17 0.16899 0.13257 0.000001000.00000 64 D18 -0.01254 -0.00790 0.000001000.00000 65 D19 0.05478 0.04132 0.000001000.00000 66 D20 0.16599 0.13129 0.000001000.00000 67 D21 -0.01555 -0.00918 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00008 0.01112 0.000001000.00000 70 D24 0.01007 0.01184 0.000001000.00000 71 D25 -0.01007 -0.01184 0.000001000.00000 72 D26 -0.01015 -0.00071 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00008 -0.01112 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01015 0.00071 0.000001000.00000 77 D31 -0.05779 -0.04261 0.000001000.00000 78 D32 -0.05478 -0.04132 0.000001000.00000 79 D33 0.01254 0.00790 0.000001000.00000 80 D34 0.01555 0.00918 0.000001000.00000 81 D35 -0.16899 -0.13257 0.000001000.00000 82 D36 -0.16599 -0.13129 0.000001000.00000 83 D37 -0.05505 -0.05944 0.000001000.00000 84 D38 0.01471 0.02484 0.000001000.00000 85 D39 -0.16666 -0.11820 0.000001000.00000 86 D40 -0.05360 -0.06207 0.000001000.00000 87 D41 0.01616 0.02220 0.000001000.00000 88 D42 -0.16521 -0.12084 0.000001000.00000 RFO step: Lambda0=1.109025883D-05 Lambda=-1.06146255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01538616 RMS(Int)= 0.00026053 Iteration 2 RMS(Cart)= 0.00023995 RMS(Int)= 0.00016943 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016943 ClnCor: largest displacement from symmetrization is 8.84D-09 for atom 12. 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 4.04899 0.00411 0.00000 -0.03090 -0.03089 4.01810 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 2.60959 0.00151 0.00000 0.00690 0.00690 2.61649 R6 2.03631 -0.00128 0.00000 -0.00064 -0.00064 2.03568 R7 4.02450 0.00311 0.00000 -0.02289 -0.02290 4.00160 R8 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R9 2.02845 0.00026 0.00000 0.00089 0.00089 2.02934 R10 2.60959 0.00151 0.00000 0.00690 0.00690 2.61649 R11 2.02845 0.00026 0.00000 0.00089 0.00089 2.02934 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 2.03568 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 1.79128 -0.00025 0.00000 0.01112 0.01102 1.80230 A2 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A3 2.07853 -0.00040 0.00000 -0.00743 -0.00776 2.07076 A4 1.74651 0.00109 0.00000 0.01575 0.01582 1.76233 A5 1.58283 0.00075 0.00000 0.01805 0.01811 1.60094 A6 2.01007 -0.00023 0.00000 -0.00961 -0.01003 2.00004 A7 2.10661 0.00300 0.00000 0.00497 0.00489 2.11150 A8 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00264 2.05388 A10 1.79576 -0.00013 0.00000 0.00945 0.00935 1.80510 A11 2.09816 -0.00046 0.00000 -0.00788 -0.00819 2.08997 A12 2.07609 -0.00042 0.00000 -0.00631 -0.00677 2.06932 A13 1.73974 0.00156 0.00000 0.01478 0.01491 1.75465 A14 1.58658 0.00104 0.00000 0.02654 0.02659 1.61317 A15 2.01015 -0.00025 0.00000 -0.00932 -0.00990 2.00025 A16 1.79576 -0.00013 0.00000 0.00945 0.00935 1.80510 A17 1.58658 0.00104 0.00000 0.02654 0.02659 1.61317 A18 1.73974 0.00156 0.00000 0.01478 0.01491 1.75465 A19 2.07609 -0.00042 0.00000 -0.00631 -0.00677 2.06932 A20 2.09816 -0.00046 0.00000 -0.00788 -0.00819 2.08997 A21 2.01015 -0.00025 0.00000 -0.00932 -0.00990 2.00025 A22 2.10661 0.00300 0.00000 0.00497 0.00489 2.11150 A23 2.05652 -0.00159 0.00000 -0.00266 -0.00264 2.05388 A24 2.05554 -0.00137 0.00000 -0.00102 -0.00099 2.05455 A25 1.79128 -0.00025 0.00000 0.01112 0.01102 1.80230 A26 1.58283 0.00075 0.00000 0.01805 0.01811 1.60094 A27 1.74651 0.00109 0.00000 0.01575 0.01582 1.76233 A28 2.07853 -0.00040 0.00000 -0.00743 -0.00776 2.07076 A29 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A30 2.01007 -0.00023 0.00000 -0.00961 -0.01003 2.00004 D1 1.16044 -0.00115 0.00000 -0.02275 -0.02281 1.13763 D2 -1.59493 -0.00086 0.00000 -0.02579 -0.02583 -1.62076 D3 3.07515 -0.00002 0.00000 0.00272 0.00259 3.07774 D4 0.31978 0.00027 0.00000 -0.00033 -0.00043 0.31935 D5 -0.54962 -0.00177 0.00000 -0.04845 -0.04835 -0.59797 D6 2.97819 -0.00148 0.00000 -0.05150 -0.05137 2.92682 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09554 0.00025 0.00000 0.00129 0.00129 -2.09424 D9 2.16781 0.00022 0.00000 0.00587 0.00587 2.17368 D10 -2.16781 -0.00022 0.00000 -0.00587 -0.00587 -2.17368 D11 2.01983 0.00003 0.00000 -0.00458 -0.00457 2.01526 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09554 -0.00025 0.00000 -0.00129 -0.00129 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01983 -0.00003 0.00000 0.00458 0.00457 -2.01526 D16 -1.16277 0.00110 0.00000 0.02365 0.02371 -1.13906 D17 -3.07292 -0.00054 0.00000 0.00224 0.00241 -3.07051 D18 0.55363 0.00212 0.00000 0.05873 0.05861 0.61224 D19 1.59239 0.00086 0.00000 0.02706 0.02708 1.61946 D20 -0.31776 -0.00078 0.00000 0.00565 0.00578 -0.31198 D21 -2.97439 0.00188 0.00000 0.06213 0.06197 -2.91242 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 0.00280 0.00274 -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 -0.00280 -0.00274 2.01726 D31 1.16277 -0.00110 0.00000 -0.02365 -0.02371 1.13906 D32 -1.59239 -0.00086 0.00000 -0.02706 -0.02708 -1.61946 D33 -0.55363 -0.00212 0.00000 -0.05873 -0.05861 -0.61224 D34 2.97439 -0.00188 0.00000 -0.06213 -0.06197 2.91242 D35 3.07292 0.00054 0.00000 -0.00224 -0.00241 3.07051 D36 0.31776 0.00078 0.00000 -0.00565 -0.00578 0.31198 D37 -1.16044 0.00115 0.00000 0.02275 0.02281 -1.13763 D38 0.54962 0.00177 0.00000 0.04845 0.04835 0.59797 D39 -3.07515 0.00002 0.00000 -0.00272 -0.00259 -3.07774 D40 1.59493 0.00086 0.00000 0.02579 0.02583 1.62076 D41 -2.97819 0.00148 0.00000 0.05150 0.05137 -2.92682 D42 -0.31978 -0.00027 0.00000 0.00033 0.00043 -0.31935 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.063133 0.001800 NO RMS Displacement 0.015410 0.001200 NO Predicted change in Energy=-5.401220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627198 -2.709963 0.058573 2 6 0 1.383524 -1.554747 0.116702 3 6 0 0.840369 -0.370047 0.584196 4 6 0 -0.642933 0.092238 -0.854603 5 6 0 -0.550126 -0.952106 -1.758933 6 6 0 -0.862221 -2.245771 -1.386159 7 1 0 1.047907 -3.604191 -0.361602 8 1 0 2.250614 -1.491047 -0.519323 9 1 0 0.090967 -0.817972 -2.614175 10 1 0 -1.649162 -2.400073 -0.672087 11 1 0 -0.727902 -3.050744 -2.084131 12 1 0 -0.114401 -2.878396 0.816626 13 1 0 1.424994 0.530326 0.559698 14 1 0 0.120140 -0.414017 1.379532 15 1 0 -1.426899 0.068132 -0.121091 16 1 0 -0.333332 1.078325 -1.145872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382003 0.000000 3 C 2.407680 1.384586 0.000000 4 C 3.209276 2.786130 2.117555 0.000000 5 C 2.789171 2.760468 2.786130 1.384586 0.000000 6 C 2.126286 2.789171 3.209276 2.407680 1.382003 7 H 1.073866 2.131112 3.375987 4.094579 3.397027 8 H 2.110735 1.077233 2.112625 3.315391 3.109860 9 H 3.318246 3.109860 3.315391 2.112625 1.077233 10 H 2.410749 3.245605 3.449206 2.693961 2.117952 11 H 2.558048 3.397027 4.094579 3.375987 2.131112 12 H 1.073770 2.117952 2.693961 3.449206 3.245605 13 H 3.374474 2.132016 1.073805 2.543323 3.387440 14 H 2.696925 2.119468 1.073882 2.414526 3.254037 15 H 3.459683 3.254037 2.414526 1.073882 2.119468 16 H 4.089551 3.387440 2.543323 1.073805 2.132016 6 7 8 9 10 6 C 0.000000 7 H 2.558048 0.000000 8 H 3.318246 2.436547 0.000000 9 H 2.110735 3.708482 3.083101 0.000000 10 H 1.073770 2.969929 4.007233 3.050048 0.000000 11 H 1.073866 2.535135 3.708482 2.436547 1.807197 12 H 2.410749 1.807197 3.050048 4.007233 2.191016 13 H 4.089551 4.252672 2.435546 3.697433 4.422100 14 H 3.459683 3.750935 3.050338 4.014191 3.359165 15 H 2.696925 4.434915 4.014191 3.050338 2.538708 16 H 3.374474 4.944578 3.697433 2.435546 3.749018 11 12 13 14 15 11 H 0.000000 12 H 2.969929 0.000000 13 H 4.944578 3.749018 0.000000 14 H 4.434915 2.538708 1.807361 0.000000 15 H 3.750935 3.359165 2.968230 2.208544 0.000000 16 H 4.252672 4.422100 2.510176 2.968230 1.807361 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 0.180877 1.203657 1.063143 2 6 0 -0.421069 0.000724 1.380234 3 6 0 0.180877 -1.204020 1.058777 4 6 0 0.180877 -1.204020 -1.058777 5 6 0 -0.421069 0.000724 -1.380234 6 6 0 0.180877 1.203657 -1.063143 7 1 0 -0.328195 2.126828 1.267567 8 1 0 -1.486154 0.000605 1.541550 9 1 0 -1.486154 0.000605 -1.541550 10 1 0 1.252261 1.267460 -1.095508 11 1 0 -0.328195 2.126828 -1.267567 12 1 0 1.252261 1.267460 1.095508 13 1 0 -0.333710 -2.125823 1.255088 14 1 0 1.251688 -1.271233 1.104272 15 1 0 1.251688 -1.271233 -1.104272 16 1 0 -0.333710 -2.125823 -1.255088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400150 3.8037229 2.4052222 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 229.3687586366 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000258 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.602654086 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 0.003216952 0.000492557 0.000954549 2 6 -0.000966190 -0.000871189 0.001972209 3 6 0.000985991 -0.000292468 -0.001581094 4 6 0.001433988 -0.000432090 -0.001146538 5 6 -0.002161819 -0.000498560 0.000812452 6 6 -0.000697966 0.001712678 -0.002842910 7 1 0.000265830 0.000142380 -0.000249443 8 1 -0.000551683 -0.000124727 0.000670734 9 1 -0.000686911 -0.000082582 0.000539563 10 1 -0.000305285 -0.000118324 0.000327251 11 1 0.000285950 0.000136109 -0.000229926 12 1 -0.000353395 -0.000103330 0.000280585 13 1 0.000635510 -0.000219771 0.000405560 14 1 -0.000499645 0.000124668 0.000198261 15 1 -0.000159918 0.000018789 0.000527796 16 1 -0.000441410 0.000115861 -0.000639049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216952 RMS 0.000972553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002828185 RMS 0.000611744 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 --- -0.21901 0.00604 0.01426 0.01690 0.02072 Eigenvalues --- 0.02479 0.04188 0.04877 0.05337 0.06089 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09836 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16293 0.19192 0.31268 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38580 0.39291 0.40584 Eigenvalues --- 0.41521 0.488741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59825 -0.55744 0.18269 0.18269 -0.17699 R10 D17 D35 D36 D20 1 -0.17699 0.13027 -0.13027 -0.12819 0.12819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06462 0.18269 -0.00189 -0.21901 2 R2 -0.57945 -0.55744 0.00000 0.00604 3 R3 0.00416 -0.00134 0.00000 0.01426 4 R4 0.00345 -0.00109 -0.00040 0.01690 5 R5 -0.06471 -0.17699 0.00000 0.02072 6 R6 0.00000 0.01963 0.00036 0.02479 7 R7 0.57846 0.59825 0.00000 0.04188 8 R8 -0.00418 -0.00266 -0.00022 0.04877 9 R9 -0.00347 0.00084 0.00000 0.05337 10 R10 -0.06471 -0.17699 -0.00038 0.06089 11 R11 -0.00347 0.00084 0.00000 0.06248 12 R12 -0.00418 -0.00266 0.00000 0.06481 13 R13 0.06462 0.18269 0.00000 0.06669 14 R14 0.00000 0.01963 0.00005 0.06736 15 R15 0.00345 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10824 0.10028 0.00010 0.08168 18 A2 -0.04594 -0.03352 0.00000 0.08261 19 A3 -0.02070 -0.02365 0.00023 0.08278 20 A4 0.04532 -0.00146 0.00000 0.08654 21 A5 0.00953 0.02181 -0.00034 0.09836 22 A6 -0.01854 -0.00583 -0.00012 0.10029 23 A7 -0.00002 -0.03676 -0.00001 0.14878 24 A8 -0.01014 0.02044 0.00000 0.14904 25 A9 0.01004 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09427 -0.00107 0.16293 27 A11 0.04564 0.03544 0.00000 0.19192 28 A12 0.02187 0.02899 0.00219 0.31268 29 A13 -0.04580 -0.03579 0.00084 0.36027 30 A14 -0.01006 -0.00817 0.00000 0.36030 31 A15 0.01901 0.00883 0.00000 0.36030 32 A16 -0.10765 -0.09427 0.00055 0.36033 33 A17 -0.01006 -0.00817 -0.00001 0.36057 34 A18 -0.04580 -0.03579 0.00000 0.36059 35 A19 0.02187 0.02899 0.00000 0.36059 36 A20 0.04564 0.03544 -0.00005 0.36064 37 A21 0.01901 0.00883 0.00000 0.36367 38 A22 -0.00002 -0.03676 -0.00149 0.38580 39 A23 0.01004 0.01393 0.00000 0.39291 40 A24 -0.01014 0.02044 0.00033 0.40584 41 A25 0.10824 0.10028 0.00000 0.41521 42 A26 0.00953 0.02181 -0.00440 0.48874 43 A27 0.04532 -0.00146 0.000001000.00000 44 A28 -0.02070 -0.02365 0.000001000.00000 45 A29 -0.04594 -0.03352 0.000001000.00000 46 A30 -0.01854 -0.00583 0.000001000.00000 47 D1 0.05485 0.06356 0.000001000.00000 48 D2 0.05305 0.06703 0.000001000.00000 49 D3 0.16610 0.11674 0.000001000.00000 50 D4 0.16430 0.12021 0.000001000.00000 51 D5 -0.01382 -0.01398 0.000001000.00000 52 D6 -0.01561 -0.01052 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00118 0.000001000.00000 55 D9 0.01145 0.00234 0.000001000.00000 56 D10 -0.01145 -0.00234 0.000001000.00000 57 D11 -0.01115 -0.00117 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00030 -0.00118 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01115 0.00117 0.000001000.00000 62 D16 0.05610 0.03635 0.000001000.00000 63 D17 0.16704 0.13027 0.000001000.00000 64 D18 -0.01265 -0.01972 0.000001000.00000 65 D19 0.05362 0.03427 0.000001000.00000 66 D20 0.16457 0.12819 0.000001000.00000 67 D21 -0.01512 -0.02180 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00037 0.01015 0.000001000.00000 70 D24 0.01063 0.01249 0.000001000.00000 71 D25 -0.01063 -0.01249 0.000001000.00000 72 D26 -0.01099 -0.00234 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00037 -0.01015 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01099 0.00234 0.000001000.00000 77 D31 -0.05610 -0.03635 0.000001000.00000 78 D32 -0.05362 -0.03427 0.000001000.00000 79 D33 0.01265 0.01972 0.000001000.00000 80 D34 0.01512 0.02180 0.000001000.00000 81 D35 -0.16704 -0.13027 0.000001000.00000 82 D36 -0.16457 -0.12819 0.000001000.00000 83 D37 -0.05485 -0.06356 0.000001000.00000 84 D38 0.01382 0.01398 0.000001000.00000 85 D39 -0.16610 -0.11674 0.000001000.00000 86 D40 -0.05305 -0.06703 0.000001000.00000 87 D41 0.01561 0.01052 0.000001000.00000 88 D42 -0.16430 -0.12021 0.000001000.00000 RFO step: Lambda0=1.638725105D-05 Lambda=-9.10906018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433988 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 12. 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 -0.00013 2.61148 R2 4.01810 0.00283 0.00000 -0.00751 -0.00751 4.01059 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 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00160 0.00107 0.00000 0.00480 0.00480 4.00640 R8 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R9 2.02934 0.00048 0.00000 0.00150 0.00150 2.03085 R10 2.61649 -0.00085 0.00000 -0.00278 -0.00278 2.61371 R11 2.02934 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 -0.00013 2.61148 R14 2.03568 -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 1.80230 -0.00002 0.00000 0.00497 0.00495 1.80725 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 1.76233 0.00050 0.00000 0.00272 0.00274 1.76506 A5 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11150 0.00127 0.00000 0.00138 0.00136 2.11286 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05388 -0.00073 0.00000 -0.00206 -0.00206 2.05182 A10 1.80510 0.00026 0.00000 0.00279 0.00277 1.80787 A11 2.08997 -0.00044 0.00000 -0.00320 -0.00321 2.08676 A12 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A13 1.75465 0.00078 0.00000 0.00344 0.00345 1.75810 A14 1.61317 -0.00067 0.00000 -0.00312 -0.00311 1.61006 A15 2.00025 0.00007 0.00000 -0.00020 -0.00020 2.00004 A16 1.80510 0.00026 0.00000 0.00279 0.00277 1.80787 A17 1.61317 -0.00067 0.00000 -0.00312 -0.00311 1.61006 A18 1.75465 0.00078 0.00000 0.00344 0.00345 1.75810 A19 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A20 2.08997 -0.00044 0.00000 -0.00320 -0.00321 2.08676 A21 2.00025 0.00007 0.00000 -0.00020 -0.00020 2.00004 A22 2.11150 0.00127 0.00000 0.00138 0.00136 2.11286 A23 2.05388 -0.00073 0.00000 -0.00206 -0.00206 2.05182 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80230 -0.00002 0.00000 0.00497 0.00495 1.80725 A26 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A27 1.76233 0.00050 0.00000 0.00272 0.00274 1.76506 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 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13763 -0.00100 0.00000 -0.00814 -0.00815 1.12948 D2 -1.62076 -0.00060 0.00000 -0.00158 -0.00158 -1.62235 D3 3.07774 -0.00050 0.00000 -0.00295 -0.00296 3.07477 D4 0.31935 -0.00010 0.00000 0.00361 0.00360 0.32295 D5 -0.59797 -0.00042 0.00000 -0.01062 -0.01062 -0.60859 D6 2.92682 -0.00002 0.00000 -0.00406 -0.00406 2.92277 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 2.17368 -0.00007 0.00000 -0.00085 -0.00084 2.17284 D10 -2.17368 0.00007 0.00000 0.00085 0.00084 -2.17284 D11 2.01526 0.00007 0.00000 -0.00015 -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 0.00015 0.00015 -2.01511 D16 -1.13906 0.00086 0.00000 0.00927 0.00927 -1.12979 D17 -3.07051 -0.00009 0.00000 0.00454 0.00455 -3.06596 D18 0.61224 0.00028 0.00000 0.00784 0.00784 0.62008 D19 1.61946 0.00048 0.00000 0.00285 0.00285 1.62231 D20 -0.31198 -0.00047 0.00000 -0.00188 -0.00187 -0.31385 D21 -2.91242 -0.00010 0.00000 0.00142 0.00141 -2.91100 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09685 0.00004 0.00000 0.00146 0.00145 2.09830 D24 -2.16908 0.00006 0.00000 0.00101 0.00100 -2.16808 D25 2.16908 -0.00006 0.00000 -0.00101 -0.00100 2.16808 D26 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09685 -0.00004 0.00000 -0.00146 -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 2.01681 D31 1.13906 -0.00086 0.00000 -0.00927 -0.00927 1.12979 D32 -1.61946 -0.00048 0.00000 -0.00285 -0.00285 -1.62231 D33 -0.61224 -0.00028 0.00000 -0.00784 -0.00784 -0.62008 D34 2.91242 0.00010 0.00000 -0.00142 -0.00141 2.91100 D35 3.07051 0.00009 0.00000 -0.00454 -0.00455 3.06596 D36 0.31198 0.00047 0.00000 0.00188 0.00187 0.31385 D37 -1.13763 0.00100 0.00000 0.00814 0.00815 -1.12948 D38 0.59797 0.00042 0.00000 0.01062 0.01062 0.60859 D39 -3.07774 0.00050 0.00000 0.00295 0.00296 -3.07477 D40 1.62076 0.00060 0.00000 0.00158 0.00158 1.62235 D41 -2.92682 0.00002 0.00000 0.00406 0.00406 -2.92277 D42 -0.31935 0.00010 0.00000 -0.00361 -0.00360 -0.32295 Item Value Threshold Converged? Maximum Force 0.002828 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016794 0.001800 NO RMS Displacement 0.004343 0.001200 NO Predicted change in Energy=-3.742342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626121 -2.709452 0.056924 2 6 0 1.384305 -1.555926 0.122369 3 6 0 0.841660 -0.370627 0.584550 4 6 0 -0.643423 0.092213 -0.855977 5 6 0 -0.555866 -0.951253 -1.759592 6 6 0 -0.860515 -2.246128 -1.385108 7 1 0 1.051234 -3.601951 -0.362942 8 1 0 2.253098 -1.492738 -0.510482 9 1 0 0.082079 -0.816119 -2.616364 10 1 0 -1.647858 -2.404462 -0.671208 11 1 0 -0.725879 -3.048097 -2.086737 12 1 0 -0.116556 -2.881707 0.814150 13 1 0 1.430855 0.527070 0.559917 14 1 0 0.119044 -0.409686 1.379053 15 1 0 -1.425138 0.071573 -0.118800 16 1 0 -0.334426 1.077236 -1.152401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407270 1.383115 0.000000 4 C 3.208497 2.790198 2.120097 0.000000 5 C 2.790714 2.769778 2.790198 1.383115 0.000000 6 C 2.122312 2.790714 3.208497 2.407270 1.381937 7 H 1.074041 2.129010 3.373888 4.094117 3.399941 8 H 2.109359 1.076705 2.109593 3.319830 3.121500 9 H 3.320716 3.121500 3.319830 2.109593 1.076705 10 H 2.407109 3.247120 3.451248 2.697483 2.118688 11 H 2.556925 3.399941 4.094117 3.373888 2.129010 12 H 1.074538 2.118688 2.697483 3.451248 3.247120 13 H 3.372784 2.128964 1.074066 2.548820 3.393025 14 H 2.700755 2.119907 1.074679 2.414253 3.255747 15 H 3.460151 3.255747 2.414253 1.074679 2.119907 16 H 4.089514 3.393025 2.548820 1.074066 2.128964 6 7 8 9 10 6 C 0.000000 7 H 2.556925 0.000000 8 H 3.320716 2.432082 0.000000 9 H 2.109359 3.711876 3.099335 0.000000 10 H 1.074538 2.968856 4.009305 3.049450 0.000000 11 H 1.074041 2.536997 3.711876 2.432082 1.807770 12 H 2.407109 1.807770 3.049450 4.009305 2.186078 13 H 4.089514 4.247893 2.429292 3.702987 4.425835 14 H 3.460151 3.754209 3.049185 4.016205 3.362238 15 H 2.700755 4.436982 4.016205 3.049185 2.546667 16 H 3.372784 4.943490 3.702987 2.429292 3.752182 11 12 13 14 15 11 H 0.000000 12 H 2.968856 0.000000 13 H 4.943490 3.752182 0.000000 14 H 4.436982 2.546667 1.808132 0.000000 15 H 3.754209 3.362238 2.970661 2.204466 0.000000 16 H 4.247893 4.425835 2.520106 2.970661 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 -0.374616 1.157860 1.061156 2 6 0 -0.374616 -0.185622 1.384889 3 6 0 0.696701 -0.997882 1.060048 4 6 0 0.696701 -0.997882 -1.060048 5 6 0 -0.374616 -0.185622 -1.384889 6 6 0 -0.374616 1.157860 -1.061156 7 1 0 -1.243171 1.754674 1.268498 8 1 0 -1.327218 -0.659639 1.549667 9 1 0 -1.327218 -0.659639 -1.549667 10 1 0 0.555097 1.695679 -1.093039 11 1 0 -1.243171 1.754674 -1.268498 12 1 0 0.555097 1.695679 1.093039 13 1 0 0.642443 -2.051766 1.260053 14 1 0 1.688038 -0.585082 1.102233 15 1 0 1.688038 -0.585082 -1.102233 16 1 0 0.642443 -2.051766 -1.260053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449072 3.7969625 2.4016877 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 229.3378643001 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973521 0.000000 0.000000 -0.228597 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) = -231.602703518 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 0.001948442 -0.000738705 0.001019246 2 6 -0.001280140 -0.000054026 0.000543928 3 6 0.001200915 0.000358268 0.000069061 4 6 0.000066242 0.000711899 -0.001031568 5 6 -0.000558173 -0.000279034 0.001244234 6 6 -0.001159793 0.000230005 -0.001995733 7 1 0.000009578 0.000035502 -0.000164787 8 1 -0.000096102 -0.000197678 0.000478246 9 1 -0.000517494 -0.000066348 0.000069497 10 1 0.000033459 0.000010061 -0.000131908 11 1 0.000167897 -0.000013840 -0.000011218 12 1 0.000129264 -0.000019798 -0.000038977 13 1 0.000219211 -0.000094590 0.000360108 14 1 -0.000180325 0.000103029 -0.000374514 15 1 0.000384645 -0.000073049 0.000173506 16 1 -0.000367627 0.000088303 -0.000209122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995733 RMS 0.000632062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837511 RMS 0.000394127 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 --- -0.20920 0.00602 0.01245 0.01419 0.02077 Eigenvalues --- 0.03067 0.04190 0.05048 0.05339 0.06140 Eigenvalues --- 0.06249 0.06486 0.06681 0.06805 0.07129 Eigenvalues --- 0.07894 0.08173 0.08276 0.08286 0.08672 Eigenvalues --- 0.09770 0.10088 0.14849 0.14877 0.15980 Eigenvalues --- 0.16277 0.19236 0.28898 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36059 0.36059 0.36059 Eigenvalues --- 0.36170 0.36367 0.37882 0.39311 0.40536 Eigenvalues --- 0.41538 0.471221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61929 -0.52256 0.18214 0.18214 -0.17587 R10 D36 D20 D39 D3 1 -0.17587 -0.13589 0.13589 -0.12783 0.12783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18214 -0.00099 -0.20920 2 R2 -0.57902 -0.52256 0.00000 0.00602 3 R3 0.00418 -0.00211 -0.00081 0.01245 4 R4 0.00347 -0.00421 0.00000 0.01419 5 R5 -0.06458 -0.17587 0.00000 0.02077 6 R6 0.00000 0.01977 -0.00045 0.03067 7 R7 0.57939 0.61929 0.00000 0.04190 8 R8 -0.00417 -0.00370 -0.00026 0.05048 9 R9 -0.00346 -0.00253 0.00000 0.05339 10 R10 -0.06458 -0.17587 0.00015 0.06140 11 R11 -0.00346 -0.00253 0.00000 0.06249 12 R12 -0.00417 -0.00370 0.00000 0.06486 13 R13 0.06463 0.18214 0.00000 0.06681 14 R14 0.00000 0.01977 -0.00012 0.06805 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00418 -0.00211 0.00000 0.07894 17 A1 0.10789 0.08344 0.00016 0.08173 18 A2 -0.04658 -0.02287 0.00000 0.08276 19 A3 -0.02116 -0.02393 0.00022 0.08286 20 A4 0.04579 -0.00960 0.00000 0.08672 21 A5 0.00975 0.01921 -0.00033 0.09770 22 A6 -0.01882 -0.00273 0.00010 0.10088 23 A7 0.00008 -0.03116 0.00000 0.14849 24 A8 -0.00992 0.02072 0.00000 0.14877 25 A9 0.00989 0.01578 0.00000 0.15980 26 A10 -0.10823 -0.10829 0.00028 0.16277 27 A11 0.04613 0.04665 0.00000 0.19236 28 A12 0.02190 0.02666 0.00278 0.28898 29 A13 -0.04607 -0.04505 0.00000 0.36030 30 A14 -0.00934 -0.00649 0.00000 0.36030 31 A15 0.01909 0.01168 0.00002 0.36031 32 A16 -0.10823 -0.10829 0.00004 0.36054 33 A17 -0.00934 -0.00649 0.00000 0.36059 34 A18 -0.04607 -0.04505 0.00000 0.36059 35 A19 0.02190 0.02666 0.00002 0.36059 36 A20 0.04613 0.04665 -0.00025 0.36170 37 A21 0.01909 0.01168 0.00000 0.36367 38 A22 0.00008 -0.03116 -0.00136 0.37882 39 A23 0.00989 0.01578 0.00000 0.39311 40 A24 -0.00992 0.02072 0.00064 0.40536 41 A25 0.10789 0.08344 0.00000 0.41538 42 A26 0.00975 0.01921 -0.00117 0.47122 43 A27 0.04579 -0.00960 0.000001000.00000 44 A28 -0.02116 -0.02393 0.000001000.00000 45 A29 -0.04658 -0.02287 0.000001000.00000 46 A30 -0.01882 -0.00273 0.000001000.00000 47 D1 0.05552 0.09189 0.000001000.00000 48 D2 0.05324 0.07275 0.000001000.00000 49 D3 0.16644 0.12783 0.000001000.00000 50 D4 0.16417 0.10870 0.000001000.00000 51 D5 -0.01314 0.02746 0.000001000.00000 52 D6 -0.01542 0.00833 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00045 0.00479 0.000001000.00000 55 D9 0.01172 0.00435 0.000001000.00000 56 D10 -0.01172 -0.00435 0.000001000.00000 57 D11 -0.01127 0.00044 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00045 -0.00479 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 -0.00044 0.000001000.00000 62 D16 0.05492 0.00607 0.000001000.00000 63 D17 0.16603 0.11570 0.000001000.00000 64 D18 -0.01353 -0.05738 0.000001000.00000 65 D19 0.05294 0.02626 0.000001000.00000 66 D20 0.16405 0.13589 0.000001000.00000 67 D21 -0.01550 -0.03719 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00009 0.00574 0.000001000.00000 70 D24 0.01119 0.01020 0.000001000.00000 71 D25 -0.01119 -0.01020 0.000001000.00000 72 D26 -0.01127 -0.00446 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00009 -0.00574 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01127 0.00446 0.000001000.00000 77 D31 -0.05492 -0.00607 0.000001000.00000 78 D32 -0.05294 -0.02626 0.000001000.00000 79 D33 0.01353 0.05738 0.000001000.00000 80 D34 0.01550 0.03719 0.000001000.00000 81 D35 -0.16603 -0.11570 0.000001000.00000 82 D36 -0.16405 -0.13589 0.000001000.00000 83 D37 -0.05552 -0.09189 0.000001000.00000 84 D38 0.01314 -0.02746 0.000001000.00000 85 D39 -0.16644 -0.12783 0.000001000.00000 86 D40 -0.05324 -0.07275 0.000001000.00000 87 D41 0.01542 -0.00833 0.000001000.00000 88 D42 -0.16417 -0.10870 0.000001000.00000 RFO step: Lambda0=4.679530934D-06 Lambda=-9.95142483D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00961206 RMS(Int)= 0.00006354 Iteration 2 RMS(Cart)= 0.00006279 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002196 ClnCor: largest displacement from symmetrization is 7.66D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00369 0.00368 2.61516 R2 4.01059 0.00184 0.00000 -0.01312 -0.01313 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 2.61347 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03426 R7 4.00640 0.00095 0.00000 0.00652 0.00653 4.01293 R8 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R9 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R10 2.61371 0.00007 0.00000 -0.00024 -0.00024 2.61347 R11 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R12 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R13 2.61148 -0.00015 0.00000 0.00369 0.00368 2.61516 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 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 1.80725 -0.00024 0.00000 0.00499 0.00493 1.81218 A2 2.08861 0.00000 0.00000 -0.00409 -0.00410 2.08451 A3 2.07103 0.00004 0.00000 -0.00018 -0.00022 2.07082 A4 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A5 1.60047 -0.00016 0.00000 0.00488 0.00488 1.60535 A6 1.99966 0.00001 0.00000 -0.00268 -0.00272 1.99694 A7 2.11286 0.00139 0.00000 0.00990 0.00987 2.12273 A8 2.05313 -0.00068 0.00000 -0.00507 -0.00505 2.04808 A9 2.05182 -0.00066 0.00000 -0.00368 -0.00367 2.04815 A10 1.80787 -0.00008 0.00000 0.00149 0.00142 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 1.75810 0.00051 0.00000 0.00819 0.00821 1.76631 A14 1.61006 -0.00044 0.00000 -0.00911 -0.00908 1.60098 A15 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A16 1.80787 -0.00008 0.00000 0.00149 0.00142 1.80930 A17 1.61006 -0.00044 0.00000 -0.00911 -0.00908 1.60098 A18 1.75810 0.00051 0.00000 0.00819 0.00821 1.76631 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 2.00004 -0.00001 0.00000 -0.00192 -0.00190 1.99814 A22 2.11286 0.00139 0.00000 0.00990 0.00987 2.12273 A23 2.05182 -0.00066 0.00000 -0.00368 -0.00367 2.04815 A24 2.05313 -0.00068 0.00000 -0.00507 -0.00505 2.04808 A25 1.80725 -0.00024 0.00000 0.00499 0.00493 1.81218 A26 1.60047 -0.00016 0.00000 0.00488 0.00488 1.60535 A27 1.76506 0.00030 0.00000 0.00362 0.00367 1.76873 A28 2.07103 0.00004 0.00000 -0.00018 -0.00022 2.07082 A29 2.08861 0.00000 0.00000 -0.00409 -0.00410 2.08451 A30 1.99966 0.00001 0.00000 -0.00268 -0.00272 1.99694 D1 1.12948 -0.00048 0.00000 -0.01127 -0.01130 1.11817 D2 -1.62235 -0.00046 0.00000 -0.01363 -0.01364 -1.63599 D3 3.07477 -0.00027 0.00000 -0.00520 -0.00524 3.06953 D4 0.32295 -0.00025 0.00000 -0.00756 -0.00758 0.31537 D5 -0.60859 -0.00016 0.00000 -0.01998 -0.01998 -0.62857 D6 2.92277 -0.00014 0.00000 -0.02233 -0.02232 2.90045 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00212 -0.00212 -2.09736 D9 2.17284 0.00004 0.00000 -0.00095 -0.00095 2.17189 D10 -2.17284 -0.00004 0.00000 0.00095 0.00095 -2.17189 D11 2.01511 0.00002 0.00000 -0.00117 -0.00117 2.01394 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09524 -0.00005 0.00000 0.00212 0.00212 2.09736 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01511 -0.00002 0.00000 0.00117 0.00117 -2.01394 D16 -1.12979 0.00040 0.00000 0.01307 0.01307 -1.11672 D17 -3.06596 -0.00013 0.00000 0.00230 0.00232 -3.06364 D18 0.62008 -0.00014 0.00000 0.00393 0.00393 0.62400 D19 1.62231 0.00037 0.00000 0.01512 0.01511 1.63742 D20 -0.31385 -0.00016 0.00000 0.00436 0.00436 -0.30949 D21 -2.91100 -0.00017 0.00000 0.00599 0.00597 -2.90503 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09830 -0.00004 0.00000 0.00001 0.00001 2.09831 D24 -2.16808 -0.00008 0.00000 -0.00295 -0.00297 -2.17105 D25 2.16808 0.00008 0.00000 0.00295 0.00297 2.17105 D26 -2.01681 0.00005 0.00000 0.00296 0.00298 -2.01382 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09830 0.00004 0.00000 -0.00001 -0.00001 -2.09831 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01681 -0.00005 0.00000 -0.00296 -0.00298 2.01382 D31 1.12979 -0.00040 0.00000 -0.01307 -0.01307 1.11672 D32 -1.62231 -0.00037 0.00000 -0.01512 -0.01511 -1.63742 D33 -0.62008 0.00014 0.00000 -0.00393 -0.00393 -0.62400 D34 2.91100 0.00017 0.00000 -0.00599 -0.00597 2.90503 D35 3.06596 0.00013 0.00000 -0.00230 -0.00232 3.06364 D36 0.31385 0.00016 0.00000 -0.00436 -0.00436 0.30949 D37 -1.12948 0.00048 0.00000 0.01127 0.01130 -1.11817 D38 0.60859 0.00016 0.00000 0.01998 0.01998 0.62857 D39 -3.07477 0.00027 0.00000 0.00520 0.00524 -3.06953 D40 1.62235 0.00046 0.00000 0.01363 0.01364 1.63599 D41 -2.92277 0.00014 0.00000 0.02233 0.02232 -2.90045 D42 -0.32295 0.00025 0.00000 0.00756 0.00758 -0.31537 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.037045 0.001800 NO RMS Displacement 0.009612 0.001200 NO Predicted change in Energy=-4.773418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623504 -2.712485 0.053534 2 6 0 1.381386 -1.557124 0.130310 3 6 0 0.844523 -0.366617 0.585428 4 6 0 -0.642979 0.096977 -0.857445 5 6 0 -0.563846 -0.950874 -1.756559 6 6 0 -0.858264 -2.250678 -1.383777 7 1 0 1.056569 -3.600941 -0.367468 8 1 0 2.258055 -1.498549 -0.491658 9 1 0 0.062476 -0.814276 -2.621362 10 1 0 -1.649467 -2.416963 -0.676160 11 1 0 -0.721163 -3.046894 -2.091863 12 1 0 -0.115696 -2.894977 0.811594 13 1 0 1.442045 0.525926 0.563366 14 1 0 0.116186 -0.395488 1.374737 15 1 0 -1.416741 0.082264 -0.112197 16 1 0 -0.337851 1.080647 -1.163127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383885 0.000000 3 C 2.415545 1.382989 0.000000 4 C 3.213556 2.794596 2.123551 0.000000 5 C 2.790969 2.777003 2.794596 1.382989 0.000000 6 C 2.115364 2.790969 3.213556 2.415545 1.383885 7 H 1.074310 2.128492 3.378435 4.099164 3.402672 8 H 2.107755 1.076486 2.107001 3.330991 3.140549 9 H 3.327615 3.140549 3.330991 2.107001 1.076486 10 H 2.405449 3.252044 3.466340 2.713996 2.120201 11 H 2.553955 3.402672 4.099164 3.378435 2.128492 12 H 1.074419 2.120201 2.713996 3.466340 3.252044 13 H 3.378941 2.128453 1.074314 2.559302 3.403908 14 H 2.715037 2.121021 1.074392 2.408629 3.252063 15 H 3.464201 3.252063 2.408629 1.074392 2.121021 16 H 4.097843 3.403908 2.559302 1.074314 2.128453 6 7 8 9 10 6 C 0.000000 7 H 2.553955 0.000000 8 H 3.327615 2.424674 0.000000 9 H 2.107755 3.719377 3.134396 0.000000 10 H 1.074419 2.969803 4.018240 3.046829 0.000000 11 H 1.074310 2.537881 3.719377 2.424674 1.806316 12 H 2.405449 1.806316 3.046829 4.018240 2.189604 13 H 4.097843 4.248067 2.424344 3.720463 4.444600 14 H 3.464201 3.767563 3.047585 4.018343 3.377880 15 H 2.715037 4.443920 4.018343 3.047585 2.572615 16 H 3.378941 4.949217 3.720463 2.424344 3.767061 11 12 13 14 15 11 H 0.000000 12 H 2.969803 0.000000 13 H 4.949217 3.767061 0.000000 14 H 4.443920 2.572615 1.806994 0.000000 15 H 3.767563 3.377880 2.970838 2.188398 0.000000 16 H 4.248067 4.444600 2.540970 2.970838 1.806994 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 0.689090 1.007698 1.057682 2 6 0 -0.369895 0.180504 1.388501 3 6 0 -0.369895 -1.163337 1.061775 4 6 0 -0.369895 -1.163337 -1.061775 5 6 0 -0.369895 0.180504 -1.388501 6 6 0 0.689090 1.007698 -1.057682 7 1 0 0.623794 2.059006 1.268940 8 1 0 -1.323924 0.646035 1.567198 9 1 0 -1.323924 0.646035 -1.567198 10 1 0 1.685825 0.608302 -1.094802 11 1 0 0.623794 2.059006 -1.268940 12 1 0 1.685825 0.608302 1.094802 13 1 0 -1.239522 -1.758602 1.270485 14 1 0 0.558022 -1.703929 1.094199 15 1 0 0.558022 -1.703929 -1.094199 16 1 0 -1.239522 -1.758602 -1.270485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292854 3.7952854 2.3914168 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 229.1180283774 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897239 0.000000 0.000000 0.441546 Ang= 52.41 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.602735014 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000551745 0.000022366 0.000878892 2 6 -0.000481579 0.001316672 -0.000074343 3 6 0.002143662 -0.001872931 0.001307660 4 6 -0.001777588 -0.000650837 -0.002495942 5 6 0.000464478 0.001021824 0.000843330 6 6 -0.000819481 0.000449721 -0.000451193 7 1 0.000030913 0.000150189 -0.000052034 8 1 -0.000053174 0.000033769 -0.000052797 9 1 0.000059594 -0.000001376 0.000056587 10 1 0.000109187 0.000027132 0.000288768 11 1 0.000096042 0.000129891 0.000011142 12 1 -0.000264542 0.000143609 -0.000073748 13 1 -0.000021795 -0.000164531 -0.000107502 14 1 -0.000332013 -0.000119450 -0.000300112 15 1 0.000242949 -0.000298642 0.000257599 16 1 0.000051604 -0.000187406 -0.000036305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002495942 RMS 0.000742862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001843958 RMS 0.000371354 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 --- -0.20993 0.00602 0.01412 0.01569 0.02072 Eigenvalues --- 0.03355 0.04164 0.04946 0.05337 0.06082 Eigenvalues --- 0.06255 0.06489 0.06703 0.06730 0.07117 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10185 0.14887 0.14912 0.16020 Eigenvalues --- 0.16225 0.19324 0.27547 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36171 0.36367 0.37751 0.39315 0.40470 Eigenvalues --- 0.41581 0.465441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62428 -0.53192 0.18382 0.18382 -0.17924 R10 D36 D20 D39 D3 1 -0.17924 -0.14024 0.14024 -0.12261 0.12261 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18382 0.00145 -0.20993 2 R2 -0.57876 -0.53192 0.00000 0.00602 3 R3 0.00419 -0.00160 0.00000 0.01412 4 R4 0.00348 -0.00398 0.00012 0.01569 5 R5 -0.06439 -0.17924 0.00000 0.02072 6 R6 0.00000 0.01889 0.00009 0.03355 7 R7 0.58082 0.62428 0.00000 0.04164 8 R8 -0.00415 -0.00340 -0.00079 0.04946 9 R9 -0.00344 -0.00297 0.00000 0.05337 10 R10 -0.06439 -0.17924 0.00009 0.06082 11 R11 -0.00344 -0.00297 0.00000 0.06255 12 R12 -0.00415 -0.00340 0.00000 0.06489 13 R13 0.06459 0.18382 0.00000 0.06703 14 R14 0.00000 0.01889 -0.00008 0.06730 15 R15 0.00348 -0.00398 0.00005 0.07117 16 R16 0.00419 -0.00160 0.00000 0.07875 17 A1 0.10741 0.09076 0.00009 0.08054 18 A2 -0.04744 -0.02828 -0.00008 0.08218 19 A3 -0.02216 -0.02684 0.00000 0.08292 20 A4 0.04673 -0.00126 0.00000 0.08700 21 A5 0.00969 0.02626 0.00009 0.09686 22 A6 -0.01943 -0.00789 0.00045 0.10185 23 A7 0.00013 -0.02180 0.00012 0.14887 24 A8 -0.00958 0.01666 0.00000 0.14912 25 A9 0.00970 0.01195 0.00000 0.16020 26 A10 -0.10884 -0.10291 0.00143 0.16225 27 A11 0.04691 0.04266 0.00000 0.19324 28 A12 0.02139 0.02643 -0.00027 0.27547 29 A13 -0.04644 -0.03321 0.00000 0.36030 30 A14 -0.00818 -0.00751 0.00000 0.36030 31 A15 0.01895 0.00750 0.00012 0.36031 32 A16 -0.10884 -0.10291 -0.00013 0.36058 33 A17 -0.00818 -0.00751 0.00000 0.36059 34 A18 -0.04644 -0.03321 0.00000 0.36059 35 A19 0.02139 0.02643 -0.00017 0.36062 36 A20 0.04691 0.04266 0.00012 0.36171 37 A21 0.01895 0.00750 0.00000 0.36367 38 A22 0.00013 -0.02180 0.00041 0.37751 39 A23 0.00970 0.01195 0.00000 0.39315 40 A24 -0.00958 0.01666 0.00091 0.40470 41 A25 0.10741 0.09076 0.00000 0.41581 42 A26 0.00969 0.02626 -0.00243 0.46544 43 A27 0.04673 -0.00126 0.000001000.00000 44 A28 -0.02216 -0.02684 0.000001000.00000 45 A29 -0.04744 -0.02828 0.000001000.00000 46 A30 -0.01943 -0.00789 0.000001000.00000 47 D1 0.05576 0.07397 0.000001000.00000 48 D2 0.05298 0.05129 0.000001000.00000 49 D3 0.16668 0.12261 0.000001000.00000 50 D4 0.16389 0.09993 0.000001000.00000 51 D5 -0.01238 -0.00233 0.000001000.00000 52 D6 -0.01517 -0.02500 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00057 0.00345 0.000001000.00000 55 D9 0.01201 0.00547 0.000001000.00000 56 D10 -0.01201 -0.00547 0.000001000.00000 57 D11 -0.01144 -0.00203 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00057 -0.00345 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01144 0.00203 0.000001000.00000 62 D16 0.05284 0.02335 0.000001000.00000 63 D17 0.16468 0.11658 0.000001000.00000 64 D18 -0.01487 -0.03829 0.000001000.00000 65 D19 0.05155 0.04701 0.000001000.00000 66 D20 0.16340 0.14024 0.000001000.00000 67 D21 -0.01616 -0.01462 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00067 0.00718 0.000001000.00000 70 D24 0.01231 0.00891 0.000001000.00000 71 D25 -0.01231 -0.00891 0.000001000.00000 72 D26 -0.01164 -0.00173 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00067 -0.00718 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01164 0.00173 0.000001000.00000 77 D31 -0.05284 -0.02335 0.000001000.00000 78 D32 -0.05155 -0.04701 0.000001000.00000 79 D33 0.01487 0.03829 0.000001000.00000 80 D34 0.01616 0.01462 0.000001000.00000 81 D35 -0.16468 -0.11658 0.000001000.00000 82 D36 -0.16340 -0.14024 0.000001000.00000 83 D37 -0.05576 -0.07397 0.000001000.00000 84 D38 0.01238 0.00233 0.000001000.00000 85 D39 -0.16668 -0.12261 0.000001000.00000 86 D40 -0.05298 -0.05129 0.000001000.00000 87 D41 0.01517 0.02500 0.000001000.00000 88 D42 -0.16389 -0.09993 0.000001000.00000 RFO step: Lambda0=1.006606556D-05 Lambda=-4.47443481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279346 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 ClnCor: largest displacement from symmetrization is 7.18D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61516 -0.00036 0.00000 -0.00253 -0.00253 2.61263 R2 3.99746 0.00050 0.00000 0.01235 0.01235 4.00981 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 2.61347 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R6 2.03426 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01293 0.00174 0.00000 0.00280 0.00280 4.01573 R8 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R9 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R10 2.61347 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R11 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R12 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R13 2.61516 -0.00036 0.00000 -0.00253 -0.00253 2.61263 R14 2.03426 -0.00001 0.00000 0.00024 0.00024 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 1.81218 0.00017 0.00000 -0.00136 -0.00137 1.81082 A2 2.08451 -0.00007 0.00000 -0.00012 -0.00013 2.08438 A3 2.07082 0.00003 0.00000 0.00144 0.00144 2.07225 A4 1.76873 -0.00010 0.00000 -0.00286 -0.00286 1.76587 A5 1.60535 -0.00018 0.00000 -0.00040 -0.00040 1.60495 A6 1.99694 0.00010 0.00000 0.00125 0.00125 1.99819 A7 2.12273 -0.00055 0.00000 -0.00383 -0.00383 2.11890 A8 2.04808 0.00030 0.00000 0.00189 0.00189 2.04997 A9 2.04815 0.00026 0.00000 0.00210 0.00210 2.05025 A10 1.80930 0.00007 0.00000 0.00042 0.00041 1.80971 A11 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A12 2.07349 0.00000 0.00000 -0.00039 -0.00039 2.07310 A13 1.76631 -0.00003 0.00000 -0.00101 -0.00101 1.76530 A14 1.60098 -0.00025 0.00000 -0.00137 -0.00136 1.59962 A15 1.99814 0.00014 0.00000 0.00133 0.00133 1.99947 A16 1.80930 0.00007 0.00000 0.00042 0.00041 1.80971 A17 1.60098 -0.00025 0.00000 -0.00137 -0.00136 1.59962 A18 1.76631 -0.00003 0.00000 -0.00101 -0.00101 1.76530 A19 2.07349 0.00000 0.00000 -0.00039 -0.00039 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 2.12273 -0.00055 0.00000 -0.00383 -0.00383 2.11890 A23 2.04815 0.00026 0.00000 0.00210 0.00210 2.05025 A24 2.04808 0.00030 0.00000 0.00189 0.00189 2.04997 A25 1.81218 0.00017 0.00000 -0.00136 -0.00137 1.81082 A26 1.60535 -0.00018 0.00000 -0.00040 -0.00040 1.60495 A27 1.76873 -0.00010 0.00000 -0.00286 -0.00286 1.76587 A28 2.07082 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08451 -0.00007 0.00000 -0.00012 -0.00013 2.08438 A30 1.99694 0.00010 0.00000 0.00125 0.00125 1.99819 D1 1.11817 0.00009 0.00000 0.00274 0.00274 1.12091 D2 -1.63599 0.00002 0.00000 0.00176 0.00176 -1.63423 D3 3.06953 0.00005 0.00000 -0.00186 -0.00186 3.06767 D4 0.31537 -0.00002 0.00000 -0.00283 -0.00284 0.31253 D5 -0.62857 0.00019 0.00000 0.00353 0.00354 -0.62504 D6 2.90045 0.00012 0.00000 0.00256 0.00256 2.90301 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09736 -0.00001 0.00000 -0.00114 -0.00113 -2.09849 D9 2.17189 -0.00006 0.00000 -0.00194 -0.00194 2.16995 D10 -2.17189 0.00006 0.00000 0.00194 0.00194 -2.16995 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 2.09736 0.00001 0.00000 0.00114 0.00113 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 -1.11672 -0.00004 0.00000 -0.00363 -0.00363 -1.12035 D17 -3.06364 -0.00003 0.00000 -0.00270 -0.00270 -3.06634 D18 0.62400 -0.00029 0.00000 -0.00513 -0.00514 0.61887 D19 1.63742 0.00004 0.00000 -0.00269 -0.00269 1.63473 D20 -0.30949 0.00005 0.00000 -0.00177 -0.00177 -0.31126 D21 -2.90503 -0.00021 0.00000 -0.00420 -0.00420 -2.90924 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09831 -0.00006 0.00000 -0.00074 -0.00074 2.09757 D24 -2.17105 0.00002 0.00000 0.00017 0.00018 -2.17087 D25 2.17105 -0.00002 0.00000 -0.00017 -0.00018 2.17087 D26 -2.01382 -0.00008 0.00000 -0.00092 -0.00092 -2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09831 0.00006 0.00000 0.00074 0.00074 -2.09757 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01382 0.00008 0.00000 0.00092 0.00092 2.01474 D31 1.11672 0.00004 0.00000 0.00363 0.00363 1.12035 D32 -1.63742 -0.00004 0.00000 0.00269 0.00269 -1.63473 D33 -0.62400 0.00029 0.00000 0.00513 0.00514 -0.61887 D34 2.90503 0.00021 0.00000 0.00420 0.00420 2.90924 D35 3.06364 0.00003 0.00000 0.00270 0.00270 3.06634 D36 0.30949 -0.00005 0.00000 0.00177 0.00177 0.31126 D37 -1.11817 -0.00009 0.00000 -0.00274 -0.00274 -1.12091 D38 0.62857 -0.00019 0.00000 -0.00353 -0.00354 0.62504 D39 -3.06953 -0.00005 0.00000 0.00186 0.00186 -3.06767 D40 1.63599 -0.00002 0.00000 -0.00176 -0.00176 1.63423 D41 -2.90045 -0.00012 0.00000 -0.00256 -0.00256 -2.90301 D42 -0.31537 0.00002 0.00000 0.00283 0.00284 -0.31253 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.009605 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy=-1.735004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625507 -2.710885 0.056792 2 6 0 1.383739 -1.557096 0.129530 3 6 0 0.844899 -0.368704 0.585461 4 6 0 -0.643642 0.095214 -0.858419 5 6 0 -0.563052 -0.950360 -1.758851 6 6 0 -0.860839 -2.247651 -1.384959 7 1 0 1.056007 -3.599511 -0.366099 8 1 0 2.259377 -1.498440 -0.494105 9 1 0 0.064864 -0.814499 -2.622776 10 1 0 -1.651793 -2.412396 -0.676477 11 1 0 -0.722039 -3.045366 -2.090798 12 1 0 -0.114041 -2.891651 0.815139 13 1 0 1.440478 0.524903 0.564117 14 1 0 0.115046 -0.400255 1.373317 15 1 0 -1.416869 0.077181 -0.112636 16 1 0 -0.338907 1.079465 -1.161882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382547 0.000000 3 C 2.411106 1.382208 0.000000 4 C 3.212871 2.795791 2.125032 0.000000 5 C 2.794401 2.779228 2.795791 1.382208 0.000000 6 C 2.121899 2.794401 3.212871 2.411106 1.382547 7 H 1.074162 2.127091 3.374633 4.096605 3.402809 8 H 2.107852 1.076616 2.107727 3.331662 3.141031 9 H 3.330268 3.141031 3.331662 2.107727 1.076616 10 H 2.410990 3.255095 3.464482 2.708797 2.120010 11 H 2.557323 3.402809 4.096605 3.374633 2.127091 12 H 1.074568 2.120010 2.708797 3.464482 3.255095 13 H 3.375186 2.127629 1.074106 2.559648 3.403926 14 H 2.707918 2.120110 1.074429 2.408681 3.251601 15 H 3.460248 3.251601 2.408681 1.074429 2.120110 16 H 4.096586 3.403926 2.559648 1.074106 2.127629 6 7 8 9 10 6 C 0.000000 7 H 2.557323 0.000000 8 H 3.330268 2.424661 0.000000 9 H 2.107852 3.719039 3.132875 0.000000 10 H 1.074568 2.972837 4.020675 3.047666 0.000000 11 H 1.074162 2.538328 3.719039 2.424661 1.807042 12 H 2.410990 1.807042 3.047666 4.020675 2.195287 13 H 4.096586 4.245458 2.425767 3.720564 4.441727 14 H 3.460248 3.761145 3.048184 4.017820 3.372253 15 H 2.707918 4.438178 4.017820 3.048184 2.563415 16 H 3.375186 4.946906 3.720564 2.425767 3.761965 11 12 13 14 15 11 H 0.000000 12 H 2.972837 0.000000 13 H 4.946906 3.761965 0.000000 14 H 4.438178 2.563415 1.807621 0.000000 15 H 3.761145 3.372253 2.970334 2.186954 0.000000 16 H 4.245458 4.441727 2.540241 2.970334 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 0.691142 1.003676 1.060950 2 6 0 -0.371177 0.182157 1.389614 3 6 0 -0.371177 -1.160789 1.062516 4 6 0 -0.371177 -1.160789 -1.062516 5 6 0 -0.371177 0.182157 -1.389614 6 6 0 0.691142 1.003676 -1.060950 7 1 0 0.628887 2.055624 1.269164 8 1 0 -1.324449 0.650245 1.566437 9 1 0 -1.324449 0.650245 -1.566437 10 1 0 1.686535 0.600508 -1.097643 11 1 0 0.628887 2.055624 -1.269164 12 1 0 1.686535 0.600508 1.097643 13 1 0 -1.240913 -1.755905 1.270120 14 1 0 0.557210 -1.700732 1.093477 15 1 0 0.557210 -1.700732 -1.093477 16 1 0 -1.240913 -1.755905 -1.270120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398568 3.7853647 2.3919252 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 229.1412084213 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001126 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) = -231.602755075 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 0.000686561 -0.000959731 0.000581331 2 6 -0.000710929 0.000906460 -0.000357148 3 6 0.001626249 -0.000428569 0.001090023 4 6 -0.001138324 0.000433036 -0.001591605 5 6 0.000603940 0.000496668 0.000918271 6 6 -0.000834087 -0.000485807 -0.000893693 7 1 -0.000047771 -0.000059430 0.000013377 8 1 -0.000144431 0.000022954 0.000120738 9 1 -0.000110605 0.000012412 0.000153549 10 1 0.000334662 0.000044577 0.000272301 11 1 -0.000031801 -0.000064407 0.000028868 12 1 -0.000239325 0.000223466 -0.000284465 13 1 -0.000026344 0.000034580 0.000024579 14 1 -0.000109276 -0.000062214 -0.000184746 15 1 0.000154793 -0.000144513 0.000071400 16 1 -0.000013313 0.000030519 0.000037220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626249 RMS 0.000558423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156359 RMS 0.000214236 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 --- -0.19022 0.00372 0.00601 0.01414 0.02073 Eigenvalues --- 0.02250 0.03815 0.04172 0.05335 0.06258 Eigenvalues --- 0.06424 0.06485 0.06693 0.06733 0.07250 Eigenvalues --- 0.07879 0.07949 0.08258 0.08292 0.08696 Eigenvalues --- 0.09665 0.10097 0.14875 0.14907 0.15482 Eigenvalues --- 0.16012 0.19293 0.28027 0.36029 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36068 Eigenvalues --- 0.36201 0.36367 0.37943 0.39328 0.39894 Eigenvalues --- 0.41571 0.463251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.66622 -0.47659 -0.18509 -0.18509 0.17062 R1 D20 D36 D3 D39 1 0.17062 0.13596 -0.13596 0.10570 -0.10570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17062 0.00090 -0.19022 2 R2 -0.57921 -0.47659 0.00075 0.00372 3 R3 0.00418 -0.00331 0.00000 0.00601 4 R4 0.00347 -0.00211 0.00000 0.01414 5 R5 -0.06449 -0.18509 0.00000 0.02073 6 R6 0.00000 0.02325 -0.00034 0.02250 7 R7 0.57996 0.66622 -0.00008 0.03815 8 R8 -0.00417 -0.00566 0.00000 0.04172 9 R9 -0.00345 -0.00287 0.00000 0.05335 10 R10 -0.06449 -0.18509 0.00000 0.06258 11 R11 -0.00345 -0.00287 0.00012 0.06424 12 R12 -0.00417 -0.00566 0.00000 0.06485 13 R13 0.06457 0.17062 0.00000 0.06693 14 R14 0.00000 0.02325 0.00000 0.06733 15 R15 0.00347 -0.00211 0.00012 0.07250 16 R16 0.00418 -0.00331 0.00000 0.07879 17 A1 0.10790 0.08962 0.00013 0.07949 18 A2 -0.04701 -0.03884 -0.00018 0.08258 19 A3 -0.02193 -0.01565 0.00000 0.08292 20 A4 0.04651 -0.02190 0.00000 0.08696 21 A5 0.00934 0.03832 -0.00011 0.09665 22 A6 -0.01923 -0.00164 0.00008 0.10097 23 A7 0.00004 -0.04780 0.00005 0.14875 24 A8 -0.00971 0.02826 0.00000 0.14907 25 A9 0.00976 0.02814 0.00034 0.15482 26 A10 -0.10842 -0.10230 0.00000 0.16012 27 A11 0.04677 0.04337 0.00000 0.19293 28 A12 0.02129 0.02877 0.00117 0.28027 29 A13 -0.04628 -0.03612 0.00002 0.36029 30 A14 -0.00882 -0.03015 0.00000 0.36030 31 A15 0.01885 0.01696 0.00000 0.36030 32 A16 -0.10842 -0.10230 -0.00002 0.36056 33 A17 -0.00882 -0.03015 0.00000 0.36059 34 A18 -0.04628 -0.03612 0.00000 0.36059 35 A19 0.02129 0.02877 0.00002 0.36068 36 A20 0.04677 0.04337 -0.00009 0.36201 37 A21 0.01885 0.01696 0.00000 0.36367 38 A22 0.00004 -0.04780 -0.00064 0.37943 39 A23 0.00976 0.02814 0.00000 0.39328 40 A24 -0.00971 0.02826 -0.00074 0.39894 41 A25 0.10790 0.08962 0.00000 0.41571 42 A26 0.00934 0.03832 0.00012 0.46325 43 A27 0.04651 -0.02190 0.000001000.00000 44 A28 -0.02193 -0.01565 0.000001000.00000 45 A29 -0.04701 -0.03884 0.000001000.00000 46 A30 -0.01923 -0.00164 0.000001000.00000 47 D1 0.05518 0.08887 0.000001000.00000 48 D2 0.05285 0.05713 0.000001000.00000 49 D3 0.16618 0.10570 0.000001000.00000 50 D4 0.16385 0.07397 0.000001000.00000 51 D5 -0.01311 -0.00515 0.000001000.00000 52 D6 -0.01544 -0.03689 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00044 -0.01158 0.000001000.00000 55 D9 0.01187 -0.01601 0.000001000.00000 56 D10 -0.01187 0.01601 0.000001000.00000 57 D11 -0.01144 0.00444 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00044 0.01158 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01144 -0.00444 0.000001000.00000 62 D16 0.05411 0.00814 0.000001000.00000 63 D17 0.16552 0.10421 0.000001000.00000 64 D18 -0.01405 -0.07920 0.000001000.00000 65 D19 0.05232 0.03990 0.000001000.00000 66 D20 0.16373 0.13596 0.000001000.00000 67 D21 -0.01584 -0.04744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00062 0.00313 0.000001000.00000 70 D24 0.01211 0.00902 0.000001000.00000 71 D25 -0.01211 -0.00902 0.000001000.00000 72 D26 -0.01149 -0.00589 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00062 -0.00313 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01149 0.00589 0.000001000.00000 77 D31 -0.05411 -0.00814 0.000001000.00000 78 D32 -0.05232 -0.03990 0.000001000.00000 79 D33 0.01405 0.07920 0.000001000.00000 80 D34 0.01584 0.04744 0.000001000.00000 81 D35 -0.16552 -0.10421 0.000001000.00000 82 D36 -0.16373 -0.13596 0.000001000.00000 83 D37 -0.05518 -0.08887 0.000001000.00000 84 D38 0.01311 0.00515 0.000001000.00000 85 D39 -0.16618 -0.10570 0.000001000.00000 86 D40 -0.05285 -0.05713 0.000001000.00000 87 D41 0.01544 0.03689 0.000001000.00000 88 D42 -0.16385 -0.07397 0.000001000.00000 RFO step: Lambda0=4.227424302D-06 Lambda=-1.58619881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01569555 RMS(Int)= 0.00029468 Iteration 2 RMS(Cart)= 0.00033501 RMS(Int)= 0.00017539 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017539 ClnCor: largest displacement from symmetrization is 1.51D-07 for atom 11. 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 4.00981 0.00032 0.00000 0.05844 0.05844 4.06825 R3 2.02987 0.00002 0.00000 -0.00019 -0.00019 2.02968 R4 2.03064 -0.00007 0.00000 -0.00135 -0.00135 2.02929 R5 2.61199 -0.00039 0.00000 0.00505 0.00505 2.61705 R6 2.03451 -0.00019 0.00000 -0.00089 -0.00089 2.03362 R7 4.01573 0.00116 0.00000 0.03083 0.03084 4.04657 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 0.00505 0.00505 2.61705 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 -0.00089 -0.00089 2.03362 R15 2.03064 -0.00007 0.00000 -0.00135 -0.00135 2.02929 R16 2.02987 0.00002 0.00000 -0.00019 -0.00019 2.02968 A1 1.81082 -0.00013 0.00000 -0.01952 -0.01965 1.79117 A2 2.08438 0.00010 0.00000 0.00840 0.00771 2.09209 A3 2.07225 0.00001 0.00000 0.01062 0.01016 2.08241 A4 1.76587 0.00003 0.00000 -0.02374 -0.02365 1.74222 A5 1.60495 -0.00019 0.00000 -0.01206 -0.01189 1.59306 A6 1.99819 0.00003 0.00000 0.01065 0.01010 2.00829 A7 2.11890 0.00055 0.00000 0.00239 0.00231 2.12121 A8 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04987 A9 2.05025 -0.00026 0.00000 0.00027 0.00029 2.05054 A10 1.80971 -0.00021 0.00000 -0.01452 -0.01464 1.79507 A11 2.08585 0.00010 0.00000 0.01052 0.01037 2.09622 A12 2.07310 -0.00002 0.00000 -0.00257 -0.00272 2.07037 A13 1.76530 0.00009 0.00000 -0.00925 -0.00912 1.75618 A14 1.59962 -0.00006 0.00000 -0.00487 -0.00489 1.59473 A15 1.99947 0.00001 0.00000 0.00701 0.00689 2.00636 A16 1.80971 -0.00021 0.00000 -0.01452 -0.01464 1.79507 A17 1.59962 -0.00006 0.00000 -0.00487 -0.00489 1.59473 A18 1.76530 0.00009 0.00000 -0.00925 -0.00912 1.75618 A19 2.07310 -0.00002 0.00000 -0.00257 -0.00272 2.07037 A20 2.08585 0.00010 0.00000 0.01052 0.01037 2.09622 A21 1.99947 0.00001 0.00000 0.00701 0.00689 2.00636 A22 2.11890 0.00055 0.00000 0.00239 0.00231 2.12121 A23 2.05025 -0.00026 0.00000 0.00027 0.00029 2.05054 A24 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04987 A25 1.81082 -0.00013 0.00000 -0.01952 -0.01965 1.79117 A26 1.60495 -0.00019 0.00000 -0.01206 -0.01189 1.59306 A27 1.76587 0.00003 0.00000 -0.02374 -0.02365 1.74222 A28 2.07225 0.00001 0.00000 0.01062 0.01016 2.08241 A29 2.08438 0.00010 0.00000 0.00840 0.00771 2.09209 A30 1.99819 0.00003 0.00000 0.01065 0.01010 2.00829 D1 1.12091 0.00006 0.00000 0.03308 0.03304 1.15395 D2 -1.63423 -0.00008 0.00000 0.02571 0.02570 -1.60853 D3 3.06767 0.00006 0.00000 -0.00616 -0.00637 3.06131 D4 0.31253 -0.00008 0.00000 -0.01354 -0.01371 0.29883 D5 -0.62504 0.00035 0.00000 0.05550 0.05566 -0.56938 D6 2.90301 0.00022 0.00000 0.04812 0.04832 2.95133 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00389 -0.00382 -2.10231 D9 2.16995 0.00008 0.00000 -0.00888 -0.00872 2.16123 D10 -2.16995 -0.00008 0.00000 0.00888 0.00872 -2.16123 D11 2.01475 -0.00001 0.00000 0.00499 0.00490 2.01965 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09849 -0.00007 0.00000 0.00389 0.00382 2.10231 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01475 0.00001 0.00000 -0.00499 -0.00490 -2.01965 D16 -1.12035 -0.00002 0.00000 -0.03560 -0.03560 -1.15595 D17 -3.06634 -0.00003 0.00000 -0.01894 -0.01882 -3.08516 D18 0.61887 -0.00022 0.00000 -0.05096 -0.05097 0.56790 D19 1.63473 0.00012 0.00000 -0.02831 -0.02834 1.60639 D20 -0.31126 0.00011 0.00000 -0.01164 -0.01157 -0.32282 D21 -2.90924 -0.00008 0.00000 -0.04367 -0.04371 -2.95295 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09757 -0.00008 0.00000 -0.00668 -0.00668 2.09089 D24 -2.17087 -0.00006 0.00000 -0.00177 -0.00182 -2.17270 D25 2.17087 0.00006 0.00000 0.00177 0.00182 2.17270 D26 -2.01474 -0.00001 0.00000 -0.00491 -0.00486 -2.01960 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09757 0.00008 0.00000 0.00668 0.00668 -2.09089 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01474 0.00001 0.00000 0.00491 0.00486 2.01960 D31 1.12035 0.00002 0.00000 0.03560 0.03560 1.15595 D32 -1.63473 -0.00012 0.00000 0.02831 0.02834 -1.60639 D33 -0.61887 0.00022 0.00000 0.05096 0.05097 -0.56790 D34 2.90924 0.00008 0.00000 0.04367 0.04371 2.95295 D35 3.06634 0.00003 0.00000 0.01894 0.01882 3.08516 D36 0.31126 -0.00011 0.00000 0.01164 0.01157 0.32282 D37 -1.12091 -0.00006 0.00000 -0.03308 -0.03304 -1.15395 D38 0.62504 -0.00035 0.00000 -0.05550 -0.05566 0.56938 D39 -3.06767 -0.00006 0.00000 0.00616 0.00637 -3.06131 D40 1.63423 0.00008 0.00000 -0.02571 -0.02570 1.60853 D41 -2.90301 -0.00022 0.00000 -0.04812 -0.04832 -2.95133 D42 -0.31253 0.00008 0.00000 0.01354 0.01371 -0.29883 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.075334 0.001800 NO RMS Displacement 0.015692 0.001200 NO Predicted change in Energy=-8.238273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632722 -2.715322 0.070684 2 6 0 1.381988 -1.554072 0.116205 3 6 0 0.850377 -0.367219 0.592299 4 6 0 -0.649595 0.100261 -0.862669 5 6 0 -0.549475 -0.952114 -1.757309 6 6 0 -0.875286 -2.245337 -1.392078 7 1 0 1.046911 -3.602140 -0.371591 8 1 0 2.237352 -1.489833 -0.533651 9 1 0 0.104728 -0.825181 -2.602289 10 1 0 -1.656809 -2.407708 -0.673735 11 1 0 -0.717784 -3.052156 -2.083341 12 1 0 -0.115311 -2.888131 0.821514 13 1 0 1.435902 0.532904 0.569241 14 1 0 0.115211 -0.409767 1.374367 15 1 0 -1.420774 0.068937 -0.115534 16 1 0 -0.341423 1.086824 -1.154760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382741 0.000000 3 C 2.415169 1.384881 0.000000 4 C 3.231562 2.796845 2.141352 0.000000 5 C 2.801437 2.757346 2.796845 1.384881 0.000000 6 C 2.152823 2.801437 3.231562 2.415169 1.382741 7 H 1.074061 2.131854 3.381187 4.102080 3.389882 8 H 2.107577 1.076144 2.109911 3.312267 3.090774 9 H 3.316052 3.090774 3.312267 2.109911 1.076144 10 H 2.427084 3.253765 3.471660 2.709260 2.125812 11 H 2.564595 3.389882 4.102080 3.381187 2.131854 12 H 1.073853 2.125812 2.709260 3.471660 3.253765 13 H 3.382992 2.136263 1.074055 2.566485 3.399975 14 H 2.698702 2.120644 1.074202 2.418551 3.247051 15 H 3.464624 3.247051 2.418551 1.074202 2.120644 16 H 4.111811 3.399975 2.566485 1.074055 2.136263 6 7 8 9 10 6 C 0.000000 7 H 2.564595 0.000000 8 H 3.316052 2.430072 0.000000 9 H 2.107577 3.684457 3.044522 0.000000 10 H 1.073853 2.971205 4.003325 3.053969 0.000000 11 H 1.074061 2.519269 3.684457 2.430072 1.812200 12 H 2.427084 1.812200 3.053969 4.003325 2.200635 13 H 4.111811 4.258529 2.439295 3.697975 4.444891 14 H 3.464624 3.756019 3.051320 3.998309 3.365493 15 H 2.698702 4.430783 3.998309 3.051320 2.549720 16 H 3.382992 4.952495 3.697975 2.439295 3.764755 11 12 13 14 15 11 H 0.000000 12 H 2.971205 0.000000 13 H 4.952495 3.764755 0.000000 14 H 4.430783 2.549720 1.811376 0.000000 15 H 3.756019 3.365493 2.974017 2.192763 0.000000 16 H 4.258529 4.444891 2.537300 2.974017 1.811376 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 0.181690 1.207042 1.076412 2 6 0 -0.421278 -0.000038 1.378673 3 6 0 0.181690 -1.208121 1.070676 4 6 0 0.181690 -1.208121 -1.070676 5 6 0 -0.421278 -0.000038 -1.378673 6 6 0 0.181690 1.207042 -1.076412 7 1 0 -0.341495 2.126995 1.259635 8 1 0 -1.487799 0.000433 1.522261 9 1 0 -1.487799 0.000433 -1.522261 10 1 0 1.252778 1.280248 -1.100317 11 1 0 -0.341495 2.126995 -1.259635 12 1 0 1.252778 1.280248 1.100317 13 1 0 -0.329929 -2.131509 1.268650 14 1 0 1.253830 -1.269469 1.096382 15 1 0 1.253830 -1.269469 -1.096382 16 1 0 -0.329929 -2.131509 -1.268650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158779 3.7714588 2.3867982 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 228.8007265085 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973979 0.000000 0.000000 -0.226638 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.602531664 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.002539898 0.003388199 -0.001715274 2 6 -0.002453082 -0.001621746 0.003120843 3 6 -0.001221100 -0.001820275 -0.003110450 4 6 0.002381328 -0.002943006 0.000383895 5 6 -0.003512498 -0.001291569 0.002093212 6 6 0.002716419 0.003333185 -0.001544049 7 1 0.000410794 0.000145828 0.000994294 8 1 0.000686163 -0.000258506 0.000892078 9 1 -0.000915428 0.000240645 -0.000661461 10 1 -0.000534701 0.000382234 -0.000532926 11 1 -0.000894201 0.000552542 -0.000271549 12 1 0.000614219 0.000024162 0.000581523 13 1 0.000304307 -0.000658989 0.000079363 14 1 0.000925118 0.000238371 0.000909746 15 1 -0.000775820 0.000768485 -0.000740159 16 1 -0.000271416 -0.000479560 -0.000479086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512498 RMS 0.001571112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004383998 RMS 0.000943035 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 --- -0.17569 0.00603 0.01398 0.01448 0.01766 Eigenvalues --- 0.02070 0.04121 0.04708 0.05299 0.06276 Eigenvalues --- 0.06419 0.06464 0.06611 0.06687 0.07030 Eigenvalues --- 0.07916 0.08038 0.08150 0.08260 0.08665 Eigenvalues --- 0.09486 0.09871 0.14872 0.14942 0.14982 Eigenvalues --- 0.15756 0.19168 0.26020 0.36023 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36094 Eigenvalues --- 0.36221 0.36367 0.37509 0.39315 0.39852 Eigenvalues --- 0.41549 0.476211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.67212 -0.47968 -0.18575 -0.18575 0.16827 R1 D20 D36 D17 D35 1 0.16827 0.13651 -0.13651 0.10660 -0.10660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.16827 -0.00187 -0.17569 2 R2 -0.58107 -0.47968 0.00000 0.00603 3 R3 0.00413 -0.00259 -0.00111 0.01398 4 R4 0.00341 -0.00062 0.00000 0.01448 5 R5 -0.06494 -0.18575 -0.00189 0.01766 6 R6 -0.00001 0.02220 0.00000 0.02070 7 R7 0.57692 0.67212 0.00000 0.04121 8 R8 -0.00422 -0.00517 -0.00034 0.04708 9 R9 -0.00351 -0.00315 0.00000 0.05299 10 R10 -0.06494 -0.18575 0.00000 0.06276 11 R11 -0.00351 -0.00315 0.00000 0.06419 12 R12 -0.00422 -0.00517 0.00003 0.06464 13 R13 0.06447 0.16827 0.00000 0.06611 14 R14 -0.00001 0.02220 0.00098 0.06687 15 R15 0.00341 -0.00062 -0.00146 0.07030 16 R16 0.00413 -0.00259 0.00000 0.07916 17 A1 0.10945 0.09788 0.00017 0.08038 18 A2 -0.04248 -0.04376 0.00082 0.08150 19 A3 -0.01852 -0.00894 0.00000 0.08260 20 A4 0.04539 -0.02386 0.00000 0.08665 21 A5 0.00715 0.03813 0.00059 0.09486 22 A6 -0.01665 -0.00010 0.00079 0.09871 23 A7 -0.00038 -0.03968 0.00223 0.14872 24 A8 -0.01022 0.02317 0.00000 0.14942 25 A9 0.01004 0.02474 0.00163 0.14982 26 A10 -0.10636 -0.09729 0.00000 0.15756 27 A11 0.04450 0.04055 0.00000 0.19168 28 A12 0.01950 0.02544 0.00088 0.26020 29 A13 -0.04559 -0.02151 -0.00001 0.36023 30 A14 -0.01114 -0.04536 0.00000 0.36030 31 A15 0.01763 0.01533 0.00000 0.36030 32 A16 -0.10636 -0.09729 -0.00001 0.36056 33 A17 -0.01114 -0.04536 0.00000 0.36059 34 A18 -0.04559 -0.02151 0.00000 0.36059 35 A19 0.01950 0.02544 -0.00053 0.36094 36 A20 0.04450 0.04055 -0.00021 0.36221 37 A21 0.01763 0.01533 0.00000 0.36367 38 A22 -0.00038 -0.03968 -0.00024 0.37509 39 A23 0.01004 0.02474 0.00000 0.39315 40 A24 -0.01022 0.02317 0.00045 0.39852 41 A25 0.10945 0.09788 0.00000 0.41549 42 A26 0.00715 0.03813 -0.00749 0.47621 43 A27 0.04539 -0.02386 0.000001000.00000 44 A28 -0.01852 -0.00894 0.000001000.00000 45 A29 -0.04248 -0.04376 0.000001000.00000 46 A30 -0.01665 -0.00010 0.000001000.00000 47 D1 0.05223 0.06983 0.000001000.00000 48 D2 0.05180 0.03959 0.000001000.00000 49 D3 0.16479 0.08844 0.000001000.00000 50 D4 0.16435 0.05821 0.000001000.00000 51 D5 -0.01642 -0.03168 0.000001000.00000 52 D6 -0.01686 -0.06192 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00000 -0.01656 0.000001000.00000 55 D9 0.01063 -0.02162 0.000001000.00000 56 D10 -0.01063 0.02162 0.000001000.00000 57 D11 -0.01063 0.00505 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.01656 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01063 -0.00505 0.000001000.00000 62 D16 0.05825 0.02997 0.000001000.00000 63 D17 0.16940 0.10660 0.000001000.00000 64 D18 -0.01126 -0.07278 0.000001000.00000 65 D19 0.05448 0.05988 0.000001000.00000 66 D20 0.16564 0.13651 0.000001000.00000 67 D21 -0.01502 -0.04286 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00033 -0.00153 0.000001000.00000 70 D24 0.01061 0.00169 0.000001000.00000 71 D25 -0.01061 -0.00169 0.000001000.00000 72 D26 -0.01028 -0.00322 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00033 0.00153 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01028 0.00322 0.000001000.00000 77 D31 -0.05825 -0.02997 0.000001000.00000 78 D32 -0.05448 -0.05988 0.000001000.00000 79 D33 0.01126 0.07278 0.000001000.00000 80 D34 0.01502 0.04286 0.000001000.00000 81 D35 -0.16940 -0.10660 0.000001000.00000 82 D36 -0.16564 -0.13651 0.000001000.00000 83 D37 -0.05223 -0.06983 0.000001000.00000 84 D38 0.01642 0.03168 0.000001000.00000 85 D39 -0.16479 -0.08844 0.000001000.00000 86 D40 -0.05180 -0.03959 0.000001000.00000 87 D41 0.01686 0.06192 0.000001000.00000 88 D42 -0.16435 -0.05821 0.000001000.00000 RFO step: Lambda0=1.987995035D-05 Lambda=-5.19968828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01327972 RMS(Int)= 0.00016381 Iteration 2 RMS(Cart)= 0.00018204 RMS(Int)= 0.00007519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007519 ClnCor: largest displacement from symmetrization is 4.55D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00438 0.00000 -0.00340 -0.00340 2.60960 R2 4.06825 0.00243 0.00000 -0.02587 -0.02587 4.04238 R3 2.02968 -0.00037 0.00000 -0.00021 -0.00021 2.02947 R4 2.02929 -0.00003 0.00000 0.00078 0.00078 2.03007 R5 2.61705 -0.00262 0.00000 -0.00640 -0.00640 2.61065 R6 2.03362 -0.00001 0.00000 0.00076 0.00076 2.03438 R7 4.04657 0.00015 0.00000 -0.01041 -0.01041 4.03616 R8 2.02967 -0.00039 0.00000 -0.00032 -0.00032 2.02935 R9 2.02995 0.00002 0.00000 0.00042 0.00042 2.03037 R10 2.61705 -0.00262 0.00000 -0.00640 -0.00640 2.61065 R11 2.02995 0.00002 0.00000 0.00042 0.00042 2.03037 R12 2.02967 -0.00039 0.00000 -0.00032 -0.00032 2.02935 R13 2.61300 -0.00438 0.00000 -0.00340 -0.00340 2.60960 R14 2.03362 -0.00001 0.00000 0.00076 0.00076 2.03438 R15 2.02929 -0.00003 0.00000 0.00078 0.00078 2.03007 R16 2.02968 -0.00037 0.00000 -0.00021 -0.00021 2.02947 A1 1.79117 0.00035 0.00000 0.01246 0.01239 1.80356 A2 2.09209 -0.00022 0.00000 -0.00559 -0.00586 2.08623 A3 2.08241 -0.00037 0.00000 -0.00579 -0.00598 2.07644 A4 1.74222 0.00097 0.00000 0.01511 0.01516 1.75739 A5 1.59306 -0.00015 0.00000 0.00761 0.00768 1.60074 A6 2.00829 0.00004 0.00000 -0.00533 -0.00556 2.00273 A7 2.12121 -0.00019 0.00000 0.00013 0.00008 2.12130 A8 2.04987 0.00000 0.00000 0.00020 0.00021 2.05008 A9 2.05054 0.00010 0.00000 0.00072 0.00074 2.05128 A10 1.79507 0.00065 0.00000 0.00969 0.00962 1.80469 A11 2.09622 -0.00065 0.00000 -0.00821 -0.00830 2.08791 A12 2.07037 0.00012 0.00000 0.00247 0.00240 2.07277 A13 1.75618 0.00053 0.00000 0.00974 0.00982 1.76600 A14 1.59473 0.00000 0.00000 0.00167 0.00167 1.59640 A15 2.00636 -0.00004 0.00000 -0.00463 -0.00470 2.00166 A16 1.79507 0.00065 0.00000 0.00969 0.00962 1.80469 A17 1.59473 0.00000 0.00000 0.00167 0.00167 1.59640 A18 1.75618 0.00053 0.00000 0.00974 0.00982 1.76600 A19 2.07037 0.00012 0.00000 0.00247 0.00240 2.07277 A20 2.09622 -0.00065 0.00000 -0.00821 -0.00830 2.08791 A21 2.00636 -0.00004 0.00000 -0.00463 -0.00470 2.00166 A22 2.12121 -0.00019 0.00000 0.00013 0.00008 2.12130 A23 2.05054 0.00010 0.00000 0.00072 0.00074 2.05128 A24 2.04987 0.00000 0.00000 0.00020 0.00021 2.05008 A25 1.79117 0.00035 0.00000 0.01246 0.01239 1.80356 A26 1.59306 -0.00015 0.00000 0.00761 0.00768 1.60074 A27 1.74222 0.00097 0.00000 0.01511 0.01516 1.75739 A28 2.08241 -0.00037 0.00000 -0.00579 -0.00598 2.07644 A29 2.09209 -0.00022 0.00000 -0.00559 -0.00586 2.08623 A30 2.00829 0.00004 0.00000 -0.00533 -0.00556 2.00273 D1 1.15395 -0.00100 0.00000 -0.02208 -0.02210 1.13185 D2 -1.60853 -0.00074 0.00000 -0.02533 -0.02533 -1.63386 D3 3.06131 0.00034 0.00000 0.00266 0.00256 3.06387 D4 0.29883 0.00060 0.00000 -0.00059 -0.00067 0.29816 D5 -0.56938 -0.00091 0.00000 -0.03683 -0.03676 -0.60614 D6 2.95133 -0.00065 0.00000 -0.04007 -0.03999 2.91134 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10231 0.00038 0.00000 0.00197 0.00200 -2.10031 D9 2.16123 0.00026 0.00000 0.00422 0.00429 2.16552 D10 -2.16123 -0.00026 0.00000 -0.00422 -0.00429 -2.16552 D11 2.01965 0.00011 0.00000 -0.00226 -0.00229 2.01736 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10231 -0.00038 0.00000 -0.00197 -0.00200 2.10031 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01965 -0.00011 0.00000 0.00226 0.00229 -2.01736 D16 -1.15595 0.00085 0.00000 0.02352 0.02353 -1.13242 D17 -3.08516 0.00004 0.00000 0.00836 0.00843 -3.07674 D18 0.56790 0.00127 0.00000 0.03197 0.03196 0.59986 D19 1.60639 0.00057 0.00000 0.02666 0.02665 1.63304 D20 -0.32282 -0.00025 0.00000 0.01150 0.01155 -0.31127 D21 -2.95295 0.00099 0.00000 0.03511 0.03508 -2.91786 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09089 0.00023 0.00000 0.00455 0.00453 2.09542 D24 -2.17270 0.00025 0.00000 0.00132 0.00127 -2.17142 D25 2.17270 -0.00025 0.00000 -0.00132 -0.00127 2.17142 D26 -2.01960 -0.00002 0.00000 0.00324 0.00326 -2.01634 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09089 -0.00023 0.00000 -0.00455 -0.00453 -2.09542 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01960 0.00002 0.00000 -0.00324 -0.00326 2.01634 D31 1.15595 -0.00085 0.00000 -0.02352 -0.02353 1.13242 D32 -1.60639 -0.00057 0.00000 -0.02666 -0.02665 -1.63304 D33 -0.56790 -0.00127 0.00000 -0.03197 -0.03196 -0.59986 D34 2.95295 -0.00099 0.00000 -0.03511 -0.03508 2.91786 D35 3.08516 -0.00004 0.00000 -0.00836 -0.00843 3.07674 D36 0.32282 0.00025 0.00000 -0.01150 -0.01155 0.31127 D37 -1.15395 0.00100 0.00000 0.02208 0.02210 -1.13185 D38 0.56938 0.00091 0.00000 0.03683 0.03676 0.60614 D39 -3.06131 -0.00034 0.00000 -0.00266 -0.00256 -3.06387 D40 1.60853 0.00074 0.00000 0.02533 0.02533 1.63386 D41 -2.95133 0.00065 0.00000 0.04007 0.03999 -2.91134 D42 -0.29883 -0.00060 0.00000 0.00059 0.00067 -0.29816 Item Value Threshold Converged? Maximum Force 0.004384 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.065754 0.001800 NO RMS Displacement 0.013281 0.001200 NO Predicted change in Energy=-2.549582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630385 -2.712148 0.064040 2 6 0 1.383812 -1.556582 0.127401 3 6 0 0.848859 -0.369482 0.589084 4 6 0 -0.647255 0.096796 -0.862142 5 6 0 -0.560866 -0.950505 -1.758931 6 6 0 -0.868034 -2.245152 -1.389422 7 1 0 1.056363 -3.598871 -0.366806 8 1 0 2.257099 -1.498330 -0.499440 9 1 0 0.069933 -0.816679 -2.620984 10 1 0 -1.655673 -2.410186 -0.677777 11 1 0 -0.721164 -3.044888 -2.091002 12 1 0 -0.112199 -2.891224 0.819388 13 1 0 1.443944 0.524227 0.569299 14 1 0 0.116080 -0.403383 1.374114 15 1 0 -1.418565 0.074903 -0.114487 16 1 0 -0.343982 1.081451 -1.164984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380942 0.000000 3 C 2.410703 1.381497 0.000000 4 C 3.221854 2.799658 2.135843 0.000000 5 C 2.801016 2.776211 2.799658 1.381497 0.000000 6 C 2.139135 2.801016 3.221854 2.410703 1.380942 7 H 1.073948 2.126595 3.374276 4.099467 3.401071 8 H 2.106433 1.076546 2.107682 3.333354 3.134861 9 H 3.334106 3.134861 3.333354 2.107682 1.076546 10 H 2.422300 3.258132 3.470172 2.708479 2.120888 11 H 2.565464 3.401071 4.099467 3.374276 2.126595 12 H 1.074267 2.120888 2.708479 3.470172 3.258132 13 H 3.375098 2.128064 1.073887 2.569986 3.408042 14 H 2.703922 2.119270 1.074424 2.415305 3.251703 15 H 3.463772 3.251703 2.415305 1.074424 2.119270 16 H 4.105032 3.408042 2.569986 1.073887 2.128064 6 7 8 9 10 6 C 0.000000 7 H 2.565464 0.000000 8 H 3.334106 2.423145 0.000000 9 H 2.106433 3.714156 3.122386 0.000000 10 H 1.074267 2.977384 4.021575 3.048448 0.000000 11 H 1.073948 2.537588 3.714156 2.423145 1.809242 12 H 2.422300 1.809242 3.048448 4.021575 2.203455 13 H 4.105032 4.245756 2.427789 3.723418 4.446752 14 H 3.463772 3.758467 3.048454 4.016684 3.372925 15 H 2.703922 4.436840 4.016684 3.048454 2.559137 16 H 3.375098 4.950098 3.723418 2.427789 3.761573 11 12 13 14 15 11 H 0.000000 12 H 2.977384 0.000000 13 H 4.950098 3.761573 0.000000 14 H 4.436840 2.559137 1.808704 0.000000 15 H 3.758467 3.372925 2.977148 2.190850 0.000000 16 H 4.245756 4.446752 2.552433 2.977148 1.808704 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 0.179012 1.205132 1.069567 2 6 0 -0.415045 -0.000119 1.388106 3 6 0 0.179012 -1.205570 1.067922 4 6 0 0.179012 -1.205570 -1.067922 5 6 0 -0.415045 -0.000119 -1.388106 6 6 0 0.179012 1.205132 -1.069567 7 1 0 -0.343637 2.121925 1.268794 8 1 0 -1.477585 0.000536 1.561193 9 1 0 -1.477585 0.000536 -1.561193 10 1 0 1.250048 1.281917 -1.101727 11 1 0 -0.343637 2.121925 -1.268794 12 1 0 1.250048 1.281917 1.101727 13 1 0 -0.337383 -2.123820 1.276217 14 1 0 1.250691 -1.277212 1.095425 15 1 0 1.250691 -1.277212 -1.095425 16 1 0 -0.337383 -2.123820 -1.276217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389271 3.7654724 2.3851910 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 228.9537342778 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000265 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.602786483 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 0.000648442 -0.000479682 -0.000344079 2 6 -0.000131342 -0.000291304 0.000173384 3 6 -0.000024128 0.000449488 0.000174973 4 6 -0.000029533 0.000451172 0.000169730 5 6 -0.000256589 -0.000252270 0.000051895 6 6 0.000192919 -0.000337714 -0.000785935 7 1 0.000019582 -0.000201931 0.000382346 8 1 -0.000103895 0.000074796 0.000152978 9 1 -0.000124682 0.000081274 0.000132815 10 1 0.000256778 0.000022881 0.000236462 11 1 -0.000425349 -0.000063264 -0.000049235 12 1 -0.000213299 0.000169385 -0.000219512 13 1 -0.000066922 0.000121855 -0.000075096 14 1 0.000155507 0.000068900 0.000030430 15 1 -0.000004992 0.000118921 -0.000125253 16 1 0.000107503 0.000067493 0.000094097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785935 RMS 0.000253205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563497 RMS 0.000182119 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 --- -0.17147 0.00600 0.01425 0.01529 0.01689 Eigenvalues --- 0.02065 0.04147 0.04651 0.05328 0.06282 Eigenvalues --- 0.06468 0.06487 0.06650 0.06727 0.07206 Eigenvalues --- 0.07883 0.08036 0.08278 0.08386 0.08687 Eigenvalues --- 0.09577 0.09922 0.14530 0.14956 0.14959 Eigenvalues --- 0.15914 0.19248 0.25742 0.36024 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36092 Eigenvalues --- 0.36235 0.36367 0.37454 0.39338 0.39866 Eigenvalues --- 0.41571 0.482321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65547 -0.49892 -0.18111 -0.18111 0.17173 R1 D20 D36 D17 D35 1 0.17173 0.13566 -0.13566 0.11201 -0.11201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.17173 -0.00041 -0.17147 2 R2 -0.58023 -0.49892 0.00000 0.00600 3 R3 0.00415 -0.00230 0.00000 0.01425 4 R4 0.00344 -0.00072 -0.00022 0.01529 5 R5 -0.06470 -0.18111 -0.00003 0.01689 6 R6 0.00000 0.02200 0.00000 0.02065 7 R7 0.57851 0.65547 0.00000 0.04147 8 R8 -0.00419 -0.00482 0.00005 0.04651 9 R9 -0.00348 -0.00420 0.00000 0.05328 10 R10 -0.06470 -0.18111 0.00000 0.06282 11 R11 -0.00348 -0.00420 0.00000 0.06468 12 R12 -0.00419 -0.00482 0.00014 0.06487 13 R13 0.06450 0.17173 0.00000 0.06650 14 R14 0.00000 0.02200 0.00008 0.06727 15 R15 0.00344 -0.00072 -0.00012 0.07206 16 R16 0.00415 -0.00230 0.00000 0.07883 17 A1 0.10886 0.09750 0.00013 0.08036 18 A2 -0.04540 -0.04095 0.00000 0.08278 19 A3 -0.02071 -0.01516 -0.00042 0.08386 20 A4 0.04620 -0.01782 0.00000 0.08687 21 A5 0.00822 0.03804 0.00002 0.09577 22 A6 -0.01830 -0.00392 0.00005 0.09922 23 A7 -0.00017 -0.04192 0.00063 0.14530 24 A8 -0.00995 0.02424 -0.00009 0.14956 25 A9 0.00990 0.02368 0.00000 0.14959 26 A10 -0.10753 -0.09767 0.00000 0.15914 27 A11 0.04631 0.04404 0.00000 0.19248 28 A12 0.02069 0.02564 0.00103 0.25742 29 A13 -0.04613 -0.03061 -0.00003 0.36024 30 A14 -0.00980 -0.03618 0.00000 0.36030 31 A15 0.01851 0.01557 0.00000 0.36030 32 A16 -0.10753 -0.09767 0.00006 0.36057 33 A17 -0.00980 -0.03618 0.00000 0.36059 34 A18 -0.04613 -0.03061 0.00000 0.36059 35 A19 0.02069 0.02564 0.00004 0.36092 36 A20 0.04631 0.04404 -0.00006 0.36235 37 A21 0.01851 0.01557 0.00000 0.36367 38 A22 -0.00017 -0.04192 -0.00051 0.37454 39 A23 0.00990 0.02368 0.00000 0.39338 40 A24 -0.00995 0.02424 0.00022 0.39866 41 A25 0.10886 0.09750 0.00000 0.41571 42 A26 0.00822 0.03804 0.00082 0.48232 43 A27 0.04620 -0.01782 0.000001000.00000 44 A28 -0.02071 -0.01516 0.000001000.00000 45 A29 -0.04540 -0.04095 0.000001000.00000 46 A30 -0.01830 -0.00392 0.000001000.00000 47 D1 0.05352 0.07266 0.000001000.00000 48 D2 0.05215 0.04913 0.000001000.00000 49 D3 0.16529 0.09919 0.000001000.00000 50 D4 0.16392 0.07566 0.000001000.00000 51 D5 -0.01483 -0.02622 0.000001000.00000 52 D6 -0.01620 -0.04975 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00031 -0.01222 0.000001000.00000 55 D9 0.01151 -0.01451 0.000001000.00000 56 D10 -0.01151 0.01451 0.000001000.00000 57 D11 -0.01121 0.00229 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00031 0.01222 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01121 -0.00229 0.000001000.00000 62 D16 0.05610 0.02617 0.000001000.00000 63 D17 0.16714 0.11201 0.000001000.00000 64 D18 -0.01267 -0.06643 0.000001000.00000 65 D19 0.05339 0.04982 0.000001000.00000 66 D20 0.16443 0.13566 0.000001000.00000 67 D21 -0.01538 -0.04278 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00070 -0.00015 0.000001000.00000 70 D24 0.01177 0.00371 0.000001000.00000 71 D25 -0.01177 -0.00371 0.000001000.00000 72 D26 -0.01107 -0.00385 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00070 0.00015 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01107 0.00385 0.000001000.00000 77 D31 -0.05610 -0.02617 0.000001000.00000 78 D32 -0.05339 -0.04982 0.000001000.00000 79 D33 0.01267 0.06643 0.000001000.00000 80 D34 0.01538 0.04278 0.000001000.00000 81 D35 -0.16714 -0.11201 0.000001000.00000 82 D36 -0.16443 -0.13566 0.000001000.00000 83 D37 -0.05352 -0.07266 0.000001000.00000 84 D38 0.01483 0.02622 0.000001000.00000 85 D39 -0.16529 -0.09919 0.000001000.00000 86 D40 -0.05215 -0.04913 0.000001000.00000 87 D41 0.01620 0.04975 0.000001000.00000 88 D42 -0.16392 -0.07566 0.000001000.00000 RFO step: Lambda0=9.773216819D-07 Lambda=-1.54894841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237585 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60960 0.00029 0.00000 0.00172 0.00172 2.61132 R2 4.04238 0.00043 0.00000 -0.00286 -0.00286 4.03952 R3 2.02947 0.00002 0.00000 0.00013 0.00013 2.02960 R4 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R5 2.61065 0.00056 0.00000 0.00102 0.00102 2.61167 R6 2.03438 -0.00017 0.00000 -0.00010 -0.00010 2.03428 R7 4.03616 -0.00002 0.00000 -0.00071 -0.00071 4.03545 R8 2.02935 0.00007 0.00000 0.00025 0.00025 2.02960 R9 2.03037 -0.00009 0.00000 -0.00016 -0.00016 2.03021 R10 2.61065 0.00056 0.00000 0.00102 0.00102 2.61167 R11 2.03037 -0.00009 0.00000 -0.00016 -0.00016 2.03021 R12 2.02935 0.00007 0.00000 0.00025 0.00025 2.02960 R13 2.60960 0.00029 0.00000 0.00172 0.00172 2.61132 R14 2.03438 -0.00017 0.00000 -0.00010 -0.00010 2.03428 R15 2.03007 -0.00004 0.00000 0.00008 0.00008 2.03015 R16 2.02947 0.00002 0.00000 0.00013 0.00013 2.02960 A1 1.80356 -0.00007 0.00000 0.00138 0.00138 1.80494 A2 2.08623 0.00011 0.00000 0.00052 0.00052 2.08675 A3 2.07644 -0.00005 0.00000 -0.00070 -0.00070 2.07573 A4 1.75739 0.00029 0.00000 0.00266 0.00266 1.76005 A5 1.60074 -0.00027 0.00000 -0.00199 -0.00198 1.59875 A6 2.00273 -0.00005 0.00000 -0.00100 -0.00100 2.00173 A7 2.12130 0.00048 0.00000 0.00121 0.00120 2.12250 A8 2.05008 -0.00020 0.00000 -0.00008 -0.00008 2.05000 A9 2.05128 -0.00027 0.00000 -0.00073 -0.00073 2.05056 A10 1.80469 -0.00001 0.00000 0.00102 0.00102 1.80571 A11 2.08791 0.00004 0.00000 0.00008 0.00008 2.08799 A12 2.07277 0.00001 0.00000 0.00070 0.00070 2.07348 A13 1.76600 0.00001 0.00000 -0.00037 -0.00037 1.76563 A14 1.59640 -0.00003 0.00000 -0.00121 -0.00121 1.59519 A15 2.00166 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A16 1.80469 -0.00001 0.00000 0.00102 0.00102 1.80571 A17 1.59640 -0.00003 0.00000 -0.00121 -0.00121 1.59519 A18 1.76600 0.00001 0.00000 -0.00037 -0.00037 1.76563 A19 2.07277 0.00001 0.00000 0.00070 0.00070 2.07348 A20 2.08791 0.00004 0.00000 0.00008 0.00008 2.08799 A21 2.00166 -0.00004 0.00000 -0.00055 -0.00055 2.00111 A22 2.12130 0.00048 0.00000 0.00121 0.00120 2.12250 A23 2.05128 -0.00027 0.00000 -0.00073 -0.00073 2.05056 A24 2.05008 -0.00020 0.00000 -0.00008 -0.00008 2.05000 A25 1.80356 -0.00007 0.00000 0.00138 0.00138 1.80494 A26 1.60074 -0.00027 0.00000 -0.00199 -0.00198 1.59875 A27 1.75739 0.00029 0.00000 0.00266 0.00266 1.76005 A28 2.07644 -0.00005 0.00000 -0.00070 -0.00070 2.07573 A29 2.08623 0.00011 0.00000 0.00052 0.00052 2.08675 A30 2.00273 -0.00005 0.00000 -0.00100 -0.00100 2.00173 D1 1.13185 -0.00019 0.00000 -0.00307 -0.00307 1.12878 D2 -1.63386 -0.00017 0.00000 -0.00409 -0.00409 -1.63794 D3 3.06387 0.00017 0.00000 0.00144 0.00144 3.06531 D4 0.29816 0.00020 0.00000 0.00042 0.00042 0.29859 D5 -0.60614 0.00018 0.00000 -0.00130 -0.00130 -0.60744 D6 2.91134 0.00021 0.00000 -0.00232 -0.00232 2.90902 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10031 0.00014 0.00000 0.00107 0.00107 -2.09924 D9 2.16552 0.00021 0.00000 0.00221 0.00222 2.16773 D10 -2.16552 -0.00021 0.00000 -0.00221 -0.00222 -2.16773 D11 2.01736 -0.00007 0.00000 -0.00114 -0.00114 2.01621 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10031 -0.00014 0.00000 -0.00107 -0.00107 2.09924 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01736 0.00007 0.00000 0.00114 0.00114 -2.01621 D16 -1.13242 0.00016 0.00000 0.00326 0.00326 -1.12917 D17 -3.07674 0.00014 0.00000 0.00296 0.00296 -3.07377 D18 0.59986 0.00013 0.00000 0.00266 0.00266 0.60252 D19 1.63304 0.00015 0.00000 0.00440 0.00440 1.63744 D20 -0.31127 0.00013 0.00000 0.00411 0.00411 -0.30717 D21 -2.91786 0.00011 0.00000 0.00380 0.00380 -2.91406 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09542 0.00001 0.00000 0.00055 0.00055 2.09598 D24 -2.17142 -0.00005 0.00000 -0.00034 -0.00034 -2.17176 D25 2.17142 0.00005 0.00000 0.00034 0.00034 2.17176 D26 -2.01634 0.00005 0.00000 0.00089 0.00089 -2.01544 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09542 -0.00001 0.00000 -0.00055 -0.00055 -2.09598 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01634 -0.00005 0.00000 -0.00089 -0.00089 2.01544 D31 1.13242 -0.00016 0.00000 -0.00326 -0.00326 1.12917 D32 -1.63304 -0.00015 0.00000 -0.00440 -0.00440 -1.63744 D33 -0.59986 -0.00013 0.00000 -0.00266 -0.00266 -0.60252 D34 2.91786 -0.00011 0.00000 -0.00380 -0.00380 2.91406 D35 3.07674 -0.00014 0.00000 -0.00296 -0.00296 3.07377 D36 0.31127 -0.00013 0.00000 -0.00411 -0.00411 0.30717 D37 -1.13185 0.00019 0.00000 0.00307 0.00307 -1.12878 D38 0.60614 -0.00018 0.00000 0.00130 0.00130 0.60744 D39 -3.06387 -0.00017 0.00000 -0.00144 -0.00144 -3.06531 D40 1.63386 0.00017 0.00000 0.00409 0.00409 1.63794 D41 -2.91134 -0.00021 0.00000 0.00232 0.00232 -2.90902 D42 -0.29816 -0.00020 0.00000 -0.00042 -0.00042 -0.29859 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.009894 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-7.259348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630289 -2.713196 0.062688 2 6 0 1.384069 -1.556935 0.128942 3 6 0 0.848879 -0.368697 0.589038 4 6 0 -0.646971 0.097499 -0.861932 5 6 0 -0.562436 -0.950288 -1.759162 6 6 0 -0.867069 -2.246530 -1.389745 7 1 0 1.057677 -3.600535 -0.365655 8 1 0 2.259954 -1.499053 -0.494204 9 1 0 0.064781 -0.814907 -2.623515 10 1 0 -1.653313 -2.412574 -0.676728 11 1 0 -0.722743 -3.045651 -2.092658 12 1 0 -0.113884 -2.892352 0.816513 13 1 0 1.444161 0.525020 0.568520 14 1 0 0.115446 -0.400747 1.373421 15 1 0 -1.417110 0.076889 -0.113154 16 1 0 -0.342994 1.082004 -1.165016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381851 0.000000 3 C 2.412779 1.382037 0.000000 4 C 3.222782 2.800733 2.135468 0.000000 5 C 2.801709 2.778819 2.800733 1.382037 0.000000 6 C 2.137621 2.801709 3.222782 2.412779 1.381851 7 H 1.074016 2.127783 3.376362 4.102143 3.404473 8 H 2.107149 1.076493 2.107665 3.336827 3.141201 9 H 3.337512 3.141201 3.336827 2.107665 1.076493 10 H 2.419080 3.256825 3.469952 2.710626 2.121310 11 H 2.566464 3.404473 4.102143 3.376362 2.127783 12 H 1.074311 2.121310 2.710626 3.469952 3.256825 13 H 3.377025 2.128703 1.074017 2.569397 3.408969 14 H 2.707491 2.120118 1.074340 2.413779 3.251860 15 H 3.465161 3.251860 2.413779 1.074340 2.120118 16 H 4.105859 3.408969 2.569397 1.074017 2.128703 6 7 8 9 10 6 C 0.000000 7 H 2.566464 0.000000 8 H 3.337512 2.424504 0.000000 9 H 2.107149 3.720685 3.133816 0.000000 10 H 1.074311 2.976153 4.022622 3.048666 0.000000 11 H 1.074016 2.541718 3.720685 2.424504 1.808757 12 H 2.419080 1.808757 3.048666 4.022622 2.197680 13 H 4.105859 4.247619 2.427298 3.726551 4.446848 14 H 3.465161 3.761759 3.048477 4.018655 3.373288 15 H 2.707491 4.439795 4.018655 3.048477 2.563364 16 H 3.377025 4.952477 3.726551 2.427298 3.763966 11 12 13 14 15 11 H 0.000000 12 H 2.976153 0.000000 13 H 4.952477 3.763966 0.000000 14 H 4.439795 2.563364 1.808423 0.000000 15 H 3.761759 3.373288 2.975295 2.187869 0.000000 16 H 4.247619 4.446848 2.551333 2.975295 1.808423 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 0.178554 1.206285 1.068810 2 6 0 -0.414121 -0.000142 1.389410 3 6 0 0.178554 -1.206494 1.067734 4 6 0 0.178554 -1.206494 -1.067734 5 6 0 -0.414121 -0.000142 -1.389410 6 6 0 0.178554 1.206285 -1.068810 7 1 0 -0.343030 2.123147 1.270859 8 1 0 -1.475879 0.000124 1.566908 9 1 0 -1.475879 0.000124 -1.566908 10 1 0 1.249678 1.283329 -1.098840 11 1 0 -0.343030 2.123147 -1.270859 12 1 0 1.249678 1.283329 1.098840 13 1 0 -0.338748 -2.124467 1.275667 14 1 0 1.250055 -1.280030 1.093934 15 1 0 1.250055 -1.280030 -1.093934 16 1 0 -0.338748 -2.124467 -1.275667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341388 3.7648444 2.3827072 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 228.8787007238 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 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) = -231.602794719 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000640583 0.000154014 -0.000121490 2 6 -0.000421229 -0.000204305 0.000229543 3 6 0.000198395 -0.000162866 0.000077129 4 6 -0.000119529 -0.000063782 -0.000231256 5 6 -0.000288846 -0.000245564 0.000357954 6 6 0.000174703 0.000299210 -0.000573393 7 1 0.000063636 -0.000069194 0.000281345 8 1 -0.000147996 0.000056065 0.000004994 9 1 0.000009632 0.000006939 0.000157892 10 1 0.000197882 0.000076780 0.000145660 11 1 -0.000287787 0.000040330 -0.000059534 12 1 -0.000111479 0.000173195 -0.000154419 13 1 -0.000024032 -0.000026698 -0.000053946 14 1 0.000117046 -0.000018359 0.000042320 15 1 -0.000043715 0.000031744 -0.000113618 16 1 0.000042738 -0.000047508 0.000010820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640583 RMS 0.000203294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467940 RMS 0.000116865 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 --- -0.16803 0.00600 0.01392 0.01423 0.01819 Eigenvalues --- 0.02064 0.04142 0.04992 0.05320 0.06285 Eigenvalues --- 0.06383 0.06466 0.06654 0.06847 0.07197 Eigenvalues --- 0.07879 0.07895 0.08186 0.08286 0.08697 Eigenvalues --- 0.09580 0.09894 0.13407 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24728 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36099 Eigenvalues --- 0.36242 0.36367 0.37238 0.39340 0.39851 Eigenvalues --- 0.41578 0.493991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.66044 -0.49488 -0.18332 -0.18332 0.16727 R1 D20 D36 D17 D35 1 0.16727 0.12531 -0.12531 0.10641 -0.10641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.16727 -0.00015 -0.16803 2 R2 -0.58004 -0.49488 0.00000 0.00600 3 R3 0.00416 -0.00263 -0.00019 0.01392 4 R4 0.00345 -0.00145 0.00000 0.01423 5 R5 -0.06464 -0.18332 -0.00010 0.01819 6 R6 0.00000 0.02123 0.00000 0.02064 7 R7 0.57893 0.66044 0.00000 0.04142 8 R8 -0.00419 -0.00541 0.00013 0.04992 9 R9 -0.00347 -0.00479 0.00000 0.05320 10 R10 -0.06464 -0.18332 0.00000 0.06285 11 R11 -0.00347 -0.00479 0.00010 0.06383 12 R12 -0.00419 -0.00541 0.00000 0.06466 13 R13 0.06451 0.16727 0.00000 0.06654 14 R14 0.00000 0.02123 0.00013 0.06847 15 R15 0.00345 -0.00145 -0.00001 0.07197 16 R16 0.00416 -0.00263 0.00000 0.07879 17 A1 0.10859 0.09361 0.00013 0.07895 18 A2 -0.04576 -0.04102 -0.00008 0.08186 19 A3 -0.02071 -0.01543 0.00000 0.08286 20 A4 0.04625 -0.02086 0.00000 0.08697 21 A5 0.00843 0.04306 -0.00003 0.09580 22 A6 -0.01835 -0.00264 0.00008 0.09894 23 A7 -0.00011 -0.04222 0.00044 0.13407 24 A8 -0.00990 0.02312 0.00000 0.14967 25 A9 0.00987 0.02357 0.00001 0.14969 26 A10 -0.10774 -0.10174 0.00000 0.15932 27 A11 0.04633 0.04513 0.00000 0.19265 28 A12 0.02063 0.02292 0.00050 0.24728 29 A13 -0.04618 -0.03128 0.00000 0.36025 30 A14 -0.00945 -0.02959 0.00000 0.36030 31 A15 0.01844 0.01636 0.00000 0.36030 32 A16 -0.10774 -0.10174 -0.00001 0.36056 33 A17 -0.00945 -0.02959 0.00000 0.36059 34 A18 -0.04618 -0.03128 0.00000 0.36059 35 A19 0.02063 0.02292 -0.00004 0.36099 36 A20 0.04633 0.04513 -0.00010 0.36242 37 A21 0.01844 0.01636 0.00000 0.36367 38 A22 -0.00011 -0.04222 -0.00030 0.37238 39 A23 0.00987 0.02357 0.00000 0.39340 40 A24 -0.00990 0.02312 0.00011 0.39851 41 A25 0.10859 0.09361 0.00000 0.41578 42 A26 0.00843 0.04306 -0.00070 0.49399 43 A27 0.04625 -0.02086 0.000001000.00000 44 A28 -0.02071 -0.01543 0.000001000.00000 45 A29 -0.04576 -0.04102 0.000001000.00000 46 A30 -0.01835 -0.00264 0.000001000.00000 47 D1 0.05380 0.08128 0.000001000.00000 48 D2 0.05220 0.06228 0.000001000.00000 49 D3 0.16554 0.10137 0.000001000.00000 50 D4 0.16395 0.08237 0.000001000.00000 51 D5 -0.01449 -0.02101 0.000001000.00000 52 D6 -0.01608 -0.04001 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00049 -0.01258 0.000001000.00000 55 D9 0.01174 -0.01703 0.000001000.00000 56 D10 -0.01174 0.01703 0.000001000.00000 57 D11 -0.01125 0.00446 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00049 0.01258 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01125 -0.00446 0.000001000.00000 62 D16 0.05547 0.01737 0.000001000.00000 63 D17 0.16674 0.10641 0.000001000.00000 64 D18 -0.01311 -0.07081 0.000001000.00000 65 D19 0.05302 0.03628 0.000001000.00000 66 D20 0.16429 0.12531 0.000001000.00000 67 D21 -0.01556 -0.05191 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00076 -0.00171 0.000001000.00000 70 D24 0.01192 0.00449 0.000001000.00000 71 D25 -0.01192 -0.00449 0.000001000.00000 72 D26 -0.01116 -0.00620 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00076 0.00171 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01116 0.00620 0.000001000.00000 77 D31 -0.05547 -0.01737 0.000001000.00000 78 D32 -0.05302 -0.03628 0.000001000.00000 79 D33 0.01311 0.07081 0.000001000.00000 80 D34 0.01556 0.05191 0.000001000.00000 81 D35 -0.16674 -0.10641 0.000001000.00000 82 D36 -0.16429 -0.12531 0.000001000.00000 83 D37 -0.05380 -0.08128 0.000001000.00000 84 D38 0.01449 0.02101 0.000001000.00000 85 D39 -0.16554 -0.10137 0.000001000.00000 86 D40 -0.05220 -0.06228 0.000001000.00000 87 D41 0.01608 0.04001 0.000001000.00000 88 D42 -0.16395 -0.08237 0.000001000.00000 RFO step: Lambda0=1.390548231D-07 Lambda=-7.97017089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173817 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 9.87D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 -0.00047 0.00000 -0.00116 -0.00116 2.61016 R2 4.03952 0.00031 0.00000 0.00254 0.00254 4.04206 R3 2.02960 -0.00003 0.00000 -0.00012 -0.00012 2.02948 R4 2.03015 -0.00006 0.00000 -0.00014 -0.00014 2.03001 R5 2.61167 -0.00024 0.00000 -0.00084 -0.00084 2.61083 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03545 0.00014 0.00000 0.00251 0.00251 4.03796 R8 2.02960 -0.00003 0.00000 -0.00010 -0.00010 2.02950 R9 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R10 2.61167 -0.00024 0.00000 -0.00084 -0.00084 2.61083 R11 2.03021 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R12 2.02960 -0.00003 0.00000 -0.00010 -0.00010 2.02950 R13 2.61132 -0.00047 0.00000 -0.00116 -0.00116 2.61016 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.03015 -0.00006 0.00000 -0.00014 -0.00014 2.03001 R16 2.02960 -0.00003 0.00000 -0.00012 -0.00012 2.02948 A1 1.80494 -0.00002 0.00000 0.00000 0.00000 1.80494 A2 2.08675 0.00003 0.00000 0.00066 0.00066 2.08741 A3 2.07573 -0.00005 0.00000 -0.00076 -0.00076 2.07498 A4 1.76005 0.00018 0.00000 0.00223 0.00223 1.76228 A5 1.59875 -0.00014 0.00000 -0.00210 -0.00210 1.59665 A6 2.00173 0.00001 0.00000 -0.00006 -0.00006 2.00167 A7 2.12250 0.00016 0.00000 0.00041 0.00041 2.12291 A8 2.05000 -0.00008 0.00000 0.00055 0.00055 2.05054 A9 2.05056 -0.00008 0.00000 0.00028 0.00027 2.05083 A10 1.80571 -0.00001 0.00000 -0.00002 -0.00002 1.80569 A11 2.08799 -0.00001 0.00000 -0.00032 -0.00032 2.08767 A12 2.07348 -0.00002 0.00000 0.00037 0.00037 2.07385 A13 1.76563 0.00001 0.00000 -0.00051 -0.00051 1.76512 A14 1.59519 0.00005 0.00000 0.00058 0.00058 1.59576 A15 2.00111 0.00000 0.00000 -0.00003 -0.00003 2.00108 A16 1.80571 -0.00001 0.00000 -0.00002 -0.00002 1.80569 A17 1.59519 0.00005 0.00000 0.00058 0.00058 1.59576 A18 1.76563 0.00001 0.00000 -0.00051 -0.00051 1.76512 A19 2.07348 -0.00002 0.00000 0.00037 0.00037 2.07385 A20 2.08799 -0.00001 0.00000 -0.00032 -0.00032 2.08767 A21 2.00111 0.00000 0.00000 -0.00003 -0.00003 2.00108 A22 2.12250 0.00016 0.00000 0.00041 0.00041 2.12291 A23 2.05056 -0.00008 0.00000 0.00028 0.00027 2.05083 A24 2.05000 -0.00008 0.00000 0.00055 0.00055 2.05054 A25 1.80494 -0.00002 0.00000 0.00000 0.00000 1.80494 A26 1.59875 -0.00014 0.00000 -0.00210 -0.00210 1.59665 A27 1.76005 0.00018 0.00000 0.00223 0.00223 1.76228 A28 2.07573 -0.00005 0.00000 -0.00076 -0.00076 2.07498 A29 2.08675 0.00003 0.00000 0.00066 0.00066 2.08741 A30 2.00173 0.00001 0.00000 -0.00006 -0.00006 2.00167 D1 1.12878 -0.00006 0.00000 -0.00020 -0.00020 1.12858 D2 -1.63794 -0.00004 0.00000 -0.00396 -0.00396 -1.64190 D3 3.06531 0.00016 0.00000 0.00289 0.00289 3.06819 D4 0.29859 0.00018 0.00000 -0.00087 -0.00087 0.29772 D5 -0.60744 0.00014 0.00000 0.00255 0.00255 -0.60489 D6 2.90902 0.00015 0.00000 -0.00121 -0.00121 2.90782 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09924 0.00010 0.00000 0.00140 0.00140 -2.09784 D9 2.16773 0.00010 0.00000 0.00166 0.00166 2.16940 D10 -2.16773 -0.00010 0.00000 -0.00166 -0.00166 -2.16940 D11 2.01621 0.00000 0.00000 -0.00026 -0.00026 2.01595 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09924 -0.00010 0.00000 -0.00140 -0.00140 2.09784 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01621 0.00000 0.00000 0.00026 0.00026 -2.01595 D16 -1.12917 0.00005 0.00000 0.00021 0.00021 -1.12895 D17 -3.07377 0.00005 0.00000 0.00103 0.00102 -3.07275 D18 0.60252 0.00009 0.00000 0.00101 0.00101 0.60353 D19 1.63744 0.00003 0.00000 0.00403 0.00403 1.64147 D20 -0.30717 0.00004 0.00000 0.00484 0.00484 -0.30233 D21 -2.91406 0.00008 0.00000 0.00482 0.00482 -2.90924 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09598 -0.00001 0.00000 0.00055 0.00055 2.09652 D24 -2.17176 0.00001 0.00000 0.00059 0.00059 -2.17118 D25 2.17176 -0.00001 0.00000 -0.00059 -0.00059 2.17118 D26 -2.01544 -0.00002 0.00000 -0.00004 -0.00004 -2.01548 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09598 0.00001 0.00000 -0.00055 -0.00055 -2.09652 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01544 0.00002 0.00000 0.00004 0.00004 2.01548 D31 1.12917 -0.00005 0.00000 -0.00021 -0.00021 1.12895 D32 -1.63744 -0.00003 0.00000 -0.00403 -0.00403 -1.64147 D33 -0.60252 -0.00009 0.00000 -0.00101 -0.00101 -0.60353 D34 2.91406 -0.00008 0.00000 -0.00482 -0.00482 2.90924 D35 3.07377 -0.00005 0.00000 -0.00103 -0.00102 3.07275 D36 0.30717 -0.00004 0.00000 -0.00484 -0.00484 0.30233 D37 -1.12878 0.00006 0.00000 0.00020 0.00020 -1.12858 D38 0.60744 -0.00014 0.00000 -0.00255 -0.00255 0.60489 D39 -3.06531 -0.00016 0.00000 -0.00289 -0.00289 -3.06819 D40 1.63794 0.00004 0.00000 0.00396 0.00396 1.64190 D41 -2.90902 -0.00015 0.00000 0.00121 0.00121 -2.90782 D42 -0.29859 -0.00018 0.00000 0.00087 0.00087 -0.29772 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006887 0.001800 NO RMS Displacement 0.001738 0.001200 NO Predicted change in Energy=-3.915294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631322 -2.713175 0.062619 2 6 0 1.384298 -1.557157 0.129420 3 6 0 0.849176 -0.369395 0.589486 4 6 0 -0.647605 0.097091 -0.862387 5 6 0 -0.562955 -0.950277 -1.759409 6 6 0 -0.866978 -2.246216 -1.390728 7 1 0 1.059463 -3.601249 -0.363289 8 1 0 2.262369 -1.499641 -0.490560 9 1 0 0.061177 -0.813619 -2.625709 10 1 0 -1.651594 -2.411911 -0.675950 11 1 0 -0.725180 -3.045048 -2.094388 12 1 0 -0.114390 -2.890995 0.815134 13 1 0 1.444366 0.524303 0.568244 14 1 0 0.116283 -0.401147 1.374316 15 1 0 -1.418069 0.077049 -0.114001 16 1 0 -0.342947 1.081336 -1.165444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381236 0.000000 3 C 2.412127 1.381591 0.000000 4 C 3.223180 2.801579 2.136797 0.000000 5 C 2.802480 2.779887 2.801579 1.381591 0.000000 6 C 2.138965 2.802480 3.223180 2.412127 1.381236 7 H 1.073954 2.127579 3.375927 4.103767 3.407205 8 H 2.106890 1.076426 2.107385 3.340024 3.145510 9 H 3.340732 3.145510 3.340024 2.107385 1.076426 10 H 2.418254 3.255129 3.468005 2.708846 2.120234 11 H 2.569615 3.407205 4.103767 3.375927 2.127579 12 H 1.074237 2.120234 2.708846 3.468005 3.255129 13 H 3.376086 2.128062 1.073963 2.570128 3.409060 14 H 2.707636 2.119903 1.074290 2.415493 3.253174 15 H 3.466490 3.253174 2.415493 1.074290 2.119903 16 H 4.105564 3.409060 2.570128 1.073963 2.128062 6 7 8 9 10 6 C 0.000000 7 H 2.569615 0.000000 8 H 3.340732 2.424858 0.000000 9 H 2.106890 3.726392 3.142409 0.000000 10 H 1.074237 2.976930 4.023147 3.047898 0.000000 11 H 1.073954 2.547747 3.726392 2.424858 1.808610 12 H 2.418254 1.808610 3.047898 4.023147 2.194505 13 H 4.105564 4.246891 2.426220 3.728885 4.444586 14 H 3.466490 3.761585 3.047973 4.021613 3.372263 15 H 2.707636 4.441868 4.021613 3.047973 2.562273 16 H 3.376086 4.953464 3.728885 2.426220 3.762305 11 12 13 14 15 11 H 0.000000 12 H 2.976930 0.000000 13 H 4.953464 3.762305 0.000000 14 H 4.441868 2.562273 1.808318 0.000000 15 H 3.761585 3.372263 2.976412 2.190433 0.000000 16 H 4.246891 4.444586 2.551558 2.976412 1.808318 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 1.205997 1.069483 2 6 0 -0.413837 -0.000007 1.389943 3 6 0 0.178339 -1.206129 1.068398 4 6 0 0.178339 -1.206129 -1.068398 5 6 0 -0.413837 -0.000007 -1.389943 6 6 0 0.178339 1.205997 -1.069483 7 1 0 -0.341645 2.123177 1.273874 8 1 0 -1.474891 0.000141 1.571204 9 1 0 -1.474891 0.000141 -1.571204 10 1 0 1.249542 1.281749 -1.097252 11 1 0 -0.341645 2.123177 -1.273874 12 1 0 1.249542 1.281749 1.097252 13 1 0 -0.339765 -2.123713 1.275779 14 1 0 1.249714 -1.280523 1.095216 15 1 0 1.249714 -1.280523 -1.095216 16 1 0 -0.339765 -2.123713 -1.275779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368974 3.7612622 2.3816245 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 228.8748648673 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000116 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) = -231.602798658 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000380825 -0.000188753 0.000039011 2 6 0.000093924 -0.000251996 0.000173046 3 6 -0.000019914 0.000281950 0.000073048 4 6 0.000016327 0.000270655 0.000108201 5 6 -0.000240041 -0.000147912 -0.000150899 6 6 -0.000087758 -0.000042715 -0.000415514 7 1 0.000030032 -0.000066078 0.000144719 8 1 -0.000203479 0.000084295 -0.000163105 9 1 0.000177244 -0.000034361 0.000206195 10 1 0.000138967 0.000005675 0.000151305 11 1 -0.000157407 -0.000007660 -0.000037097 12 1 -0.000139698 0.000092524 -0.000118999 13 1 0.000003120 0.000012632 0.000009898 14 1 -0.000005331 -0.000008045 -0.000022321 15 1 0.000018687 -0.000015530 0.000000976 16 1 -0.000005500 0.000015319 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415514 RMS 0.000146358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264127 RMS 0.000077239 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 --- -0.16644 0.00600 0.01422 0.01499 0.02061 Eigenvalues --- 0.02241 0.04137 0.04564 0.05317 0.06010 Eigenvalues --- 0.06289 0.06467 0.06593 0.06654 0.07230 Eigenvalues --- 0.07627 0.07876 0.08138 0.08287 0.08701 Eigenvalues --- 0.09592 0.09952 0.12711 0.14985 0.14989 Eigenvalues --- 0.15930 0.19264 0.24134 0.36025 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36097 Eigenvalues --- 0.36230 0.36367 0.37081 0.39343 0.39845 Eigenvalues --- 0.41579 0.498821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63862 -0.52164 -0.18027 -0.18027 0.17141 R1 A10 A16 D17 D35 1 0.17141 -0.10167 -0.10167 0.10042 -0.10042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17141 -0.00028 -0.16644 2 R2 -0.57986 -0.52164 0.00000 0.00600 3 R3 0.00416 -0.00197 0.00000 0.01422 4 R4 0.00345 -0.00094 0.00014 0.01499 5 R5 -0.06463 -0.18027 0.00000 0.02061 6 R6 0.00000 0.02148 -0.00004 0.02241 7 R7 0.57908 0.63862 0.00000 0.04137 8 R8 -0.00418 -0.00503 0.00016 0.04564 9 R9 -0.00347 -0.00449 0.00000 0.05317 10 R10 -0.06463 -0.18027 -0.00018 0.06010 11 R11 -0.00347 -0.00449 0.00000 0.06289 12 R12 -0.00418 -0.00503 0.00000 0.06467 13 R13 0.06454 0.17141 -0.00003 0.06593 14 R14 0.00000 0.02148 0.00000 0.06654 15 R15 0.00345 -0.00094 0.00006 0.07230 16 R16 0.00416 -0.00197 0.00012 0.07627 17 A1 0.10850 0.09463 0.00000 0.07876 18 A2 -0.04597 -0.04556 -0.00007 0.08138 19 A3 -0.02058 -0.01394 0.00000 0.08287 20 A4 0.04617 -0.03039 0.00000 0.08701 21 A5 0.00861 0.06153 0.00003 0.09592 22 A6 -0.01833 -0.00413 -0.00003 0.09952 23 A7 -0.00007 -0.04544 0.00024 0.12711 24 A8 -0.00993 0.01973 0.00000 0.14985 25 A9 0.00991 0.02199 -0.00001 0.14989 26 A10 -0.10790 -0.10167 0.00000 0.15930 27 A11 0.04630 0.04564 0.00000 0.19264 28 A12 0.02067 0.01833 0.00036 0.24134 29 A13 -0.04619 -0.02713 -0.00001 0.36025 30 A14 -0.00928 -0.02310 0.00000 0.36030 31 A15 0.01844 0.01493 0.00000 0.36030 32 A16 -0.10790 -0.10167 -0.00001 0.36056 33 A17 -0.00928 -0.02310 0.00000 0.36059 34 A18 -0.04619 -0.02713 0.00000 0.36059 35 A19 0.02067 0.01833 0.00001 0.36097 36 A20 0.04630 0.04564 0.00000 0.36230 37 A21 0.01844 0.01493 0.00000 0.36367 38 A22 -0.00007 -0.04544 -0.00015 0.37081 39 A23 0.00991 0.02199 0.00000 0.39343 40 A24 -0.00993 0.01973 0.00013 0.39845 41 A25 0.10850 0.09463 0.00000 0.41579 42 A26 0.00861 0.06153 0.00034 0.49882 43 A27 0.04617 -0.03039 0.000001000.00000 44 A28 -0.02058 -0.01394 0.000001000.00000 45 A29 -0.04597 -0.04556 0.000001000.00000 46 A30 -0.01833 -0.00413 0.000001000.00000 47 D1 0.05403 0.08215 0.000001000.00000 48 D2 0.05232 0.08817 0.000001000.00000 49 D3 0.16572 0.08903 0.000001000.00000 50 D4 0.16401 0.09506 0.000001000.00000 51 D5 -0.01429 -0.04302 0.000001000.00000 52 D6 -0.01600 -0.03700 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00063 -0.01935 0.000001000.00000 55 D9 0.01189 -0.02540 0.000001000.00000 56 D10 -0.01189 0.02540 0.000001000.00000 57 D11 -0.01126 0.00606 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00063 0.01935 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01126 -0.00606 0.000001000.00000 62 D16 0.05521 0.01692 0.000001000.00000 63 D17 0.16655 0.10042 0.000001000.00000 64 D18 -0.01332 -0.06511 0.000001000.00000 65 D19 0.05291 0.01043 0.000001000.00000 66 D20 0.16424 0.09394 0.000001000.00000 67 D21 -0.01563 -0.07159 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00073 -0.00468 0.000001000.00000 70 D24 0.01192 0.00204 0.000001000.00000 71 D25 -0.01192 -0.00204 0.000001000.00000 72 D26 -0.01119 -0.00672 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00073 0.00468 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01119 0.00672 0.000001000.00000 77 D31 -0.05521 -0.01692 0.000001000.00000 78 D32 -0.05291 -0.01043 0.000001000.00000 79 D33 0.01332 0.06511 0.000001000.00000 80 D34 0.01563 0.07159 0.000001000.00000 81 D35 -0.16655 -0.10042 0.000001000.00000 82 D36 -0.16424 -0.09394 0.000001000.00000 83 D37 -0.05403 -0.08215 0.000001000.00000 84 D38 0.01429 0.04302 0.000001000.00000 85 D39 -0.16572 -0.08903 0.000001000.00000 86 D40 -0.05232 -0.08817 0.000001000.00000 87 D41 0.01600 0.03700 0.000001000.00000 88 D42 -0.16401 -0.09506 0.000001000.00000 RFO step: Lambda0=4.855960938D-07 Lambda=-4.17591720D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073206 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 0.00004 0.00000 0.00015 0.00015 2.61031 R2 4.04206 0.00025 0.00000 0.00360 0.00360 4.04565 R3 2.02948 0.00001 0.00000 -0.00006 -0.00006 2.02942 R4 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02997 R5 2.61083 0.00026 0.00000 0.00009 0.00009 2.61092 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03796 -0.00005 0.00000 0.00408 0.00408 4.04204 R8 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02945 R9 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R10 2.61083 0.00026 0.00000 0.00009 0.00009 2.61092 R11 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R12 2.02950 0.00001 0.00000 -0.00005 -0.00005 2.02945 R13 2.61016 0.00004 0.00000 0.00015 0.00015 2.61031 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02997 R16 2.02948 0.00001 0.00000 -0.00006 -0.00006 2.02942 A1 1.80494 -0.00006 0.00000 -0.00076 -0.00076 1.80418 A2 2.08741 0.00003 0.00000 0.00060 0.00060 2.08801 A3 2.07498 0.00000 0.00000 0.00014 0.00013 2.07511 A4 1.76228 0.00009 0.00000 0.00006 0.00006 1.76234 A5 1.59665 -0.00009 0.00000 -0.00140 -0.00140 1.59525 A6 2.00167 -0.00001 0.00000 0.00031 0.00031 2.00199 A7 2.12291 0.00019 0.00000 0.00026 0.00026 2.12316 A8 2.05054 -0.00009 0.00000 0.00007 0.00007 2.05061 A9 2.05083 -0.00011 0.00000 -0.00013 -0.00013 2.05070 A10 1.80569 -0.00002 0.00000 -0.00085 -0.00085 1.80484 A11 2.08767 0.00001 0.00000 0.00040 0.00039 2.08806 A12 2.07385 0.00000 0.00000 0.00047 0.00047 2.07431 A13 1.76512 0.00000 0.00000 -0.00117 -0.00117 1.76395 A14 1.59576 0.00001 0.00000 -0.00054 -0.00054 1.59522 A15 2.00108 0.00000 0.00000 0.00046 0.00046 2.00154 A16 1.80569 -0.00002 0.00000 -0.00085 -0.00085 1.80484 A17 1.59576 0.00001 0.00000 -0.00054 -0.00054 1.59522 A18 1.76512 0.00000 0.00000 -0.00117 -0.00117 1.76395 A19 2.07385 0.00000 0.00000 0.00047 0.00047 2.07431 A20 2.08767 0.00001 0.00000 0.00040 0.00039 2.08806 A21 2.00108 0.00000 0.00000 0.00046 0.00046 2.00154 A22 2.12291 0.00019 0.00000 0.00026 0.00026 2.12316 A23 2.05083 -0.00011 0.00000 -0.00013 -0.00013 2.05070 A24 2.05054 -0.00009 0.00000 0.00007 0.00007 2.05061 A25 1.80494 -0.00006 0.00000 -0.00076 -0.00076 1.80418 A26 1.59665 -0.00009 0.00000 -0.00140 -0.00140 1.59525 A27 1.76228 0.00009 0.00000 0.00006 0.00006 1.76234 A28 2.07498 0.00000 0.00000 0.00014 0.00013 2.07511 A29 2.08741 0.00003 0.00000 0.00060 0.00060 2.08801 A30 2.00167 -0.00001 0.00000 0.00031 0.00031 2.00199 D1 1.12858 -0.00003 0.00000 0.00156 0.00156 1.13014 D2 -1.64190 0.00003 0.00000 0.00099 0.00099 -1.64092 D3 3.06819 0.00006 0.00000 0.00138 0.00138 3.06958 D4 0.29772 0.00012 0.00000 0.00081 0.00081 0.29853 D5 -0.60489 0.00011 0.00000 0.00363 0.00363 -0.60126 D6 2.90782 0.00017 0.00000 0.00306 0.00306 2.91088 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09784 0.00004 0.00000 0.00039 0.00039 -2.09744 D9 2.16940 0.00005 0.00000 0.00038 0.00038 2.16978 D10 -2.16940 -0.00005 0.00000 -0.00038 -0.00038 -2.16978 D11 2.01595 -0.00002 0.00000 0.00001 0.00001 2.01596 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09784 -0.00004 0.00000 -0.00039 -0.00039 2.09744 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01595 0.00002 0.00000 -0.00001 -0.00001 -2.01596 D16 -1.12895 0.00001 0.00000 -0.00151 -0.00151 -1.13047 D17 -3.07275 0.00002 0.00000 0.00035 0.00035 -3.07240 D18 0.60353 0.00001 0.00000 -0.00250 -0.00250 0.60102 D19 1.64147 -0.00004 0.00000 -0.00090 -0.00090 1.64057 D20 -0.30233 -0.00003 0.00000 0.00096 0.00096 -0.30137 D21 -2.90924 -0.00005 0.00000 -0.00189 -0.00189 -2.91113 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09652 -0.00001 0.00000 0.00019 0.00019 2.09671 D24 -2.17118 0.00000 0.00000 0.00040 0.00040 -2.17078 D25 2.17118 0.00000 0.00000 -0.00040 -0.00040 2.17078 D26 -2.01548 0.00000 0.00000 -0.00021 -0.00021 -2.01569 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09652 0.00001 0.00000 -0.00019 -0.00019 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01548 0.00000 0.00000 0.00021 0.00021 2.01569 D31 1.12895 -0.00001 0.00000 0.00151 0.00151 1.13047 D32 -1.64147 0.00004 0.00000 0.00090 0.00090 -1.64057 D33 -0.60353 -0.00001 0.00000 0.00250 0.00250 -0.60102 D34 2.90924 0.00005 0.00000 0.00189 0.00189 2.91113 D35 3.07275 -0.00002 0.00000 -0.00035 -0.00035 3.07240 D36 0.30233 0.00003 0.00000 -0.00096 -0.00096 0.30137 D37 -1.12858 0.00003 0.00000 -0.00156 -0.00156 -1.13014 D38 0.60489 -0.00011 0.00000 -0.00363 -0.00363 0.60126 D39 -3.06819 -0.00006 0.00000 -0.00138 -0.00138 -3.06958 D40 1.64190 -0.00003 0.00000 -0.00099 -0.00099 1.64092 D41 -2.90782 -0.00017 0.00000 -0.00306 -0.00306 -2.91088 D42 -0.29772 -0.00012 0.00000 -0.00081 -0.00081 -0.29853 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.002537 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.844913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632010 -2.713598 0.063175 2 6 0 1.384509 -1.557127 0.129142 3 6 0 0.849771 -0.369597 0.590397 4 6 0 -0.648523 0.097360 -0.862944 5 6 0 -0.562677 -0.950269 -1.759623 6 6 0 -0.867623 -2.246223 -1.391465 7 1 0 1.059824 -3.601949 -0.362408 8 1 0 2.261891 -1.499093 -0.491803 9 1 0 0.062520 -0.813638 -2.625187 10 1 0 -1.651171 -2.411716 -0.675507 11 1 0 -0.726226 -3.045309 -2.094872 12 1 0 -0.114744 -2.890558 0.814823 13 1 0 1.444209 0.524550 0.568257 14 1 0 0.116455 -0.401409 1.374793 15 1 0 -1.418600 0.077005 -0.114206 16 1 0 -0.342886 1.081515 -1.165221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381314 0.000000 3 C 2.412410 1.381640 0.000000 4 C 3.224739 2.802638 2.138956 0.000000 5 C 2.803426 2.779792 2.802638 1.381640 0.000000 6 C 2.140868 2.803426 3.224739 2.412410 1.381314 7 H 1.073924 2.127989 3.376397 4.105347 3.408244 8 H 2.107021 1.076448 2.107368 3.340197 3.144322 9 H 3.340876 3.144322 3.340197 2.107368 1.076448 10 H 2.418615 3.254710 3.468065 2.708487 2.120367 11 H 2.571382 3.408244 4.105347 3.376397 2.127989 12 H 1.074212 2.120367 2.708487 3.468065 3.254710 13 H 3.376444 2.128325 1.073939 2.571060 3.409062 14 H 2.707832 2.120211 1.074263 2.416904 3.253771 15 H 3.467554 3.253771 2.416904 1.074263 2.120211 16 H 4.106368 3.409062 2.571060 1.073939 2.128325 6 7 8 9 10 6 C 0.000000 7 H 2.571382 0.000000 8 H 3.340876 2.425637 0.000000 9 H 2.107021 3.726857 3.139810 0.000000 10 H 1.074212 2.977277 4.022274 3.048252 0.000000 11 H 1.073924 2.549755 3.726857 2.425637 1.808746 12 H 2.418615 1.808746 3.048252 4.022274 2.193395 13 H 4.106368 4.247574 2.426409 3.727988 4.444095 14 H 3.467554 3.761817 3.048276 4.021527 3.371878 15 H 2.707832 4.442847 4.021527 3.048276 2.561812 16 H 3.376444 4.954487 3.727988 2.426409 3.762192 11 12 13 14 15 11 H 0.000000 12 H 2.977277 0.000000 13 H 4.954487 3.762192 0.000000 14 H 4.442847 2.561812 1.808544 0.000000 15 H 3.761817 3.371878 2.976865 2.191435 0.000000 16 H 4.247574 4.444095 2.551247 2.976865 1.808544 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 0.178464 1.206162 1.070434 2 6 0 -0.414146 0.000017 1.389896 3 6 0 0.178464 -1.206247 1.069478 4 6 0 0.178464 -1.206247 -1.069478 5 6 0 -0.414146 0.000017 -1.389896 6 6 0 0.178464 1.206162 -1.070434 7 1 0 -0.340924 2.123633 1.274878 8 1 0 -1.475437 0.000063 1.569905 9 1 0 -1.475437 0.000063 -1.569905 10 1 0 1.249728 1.281232 -1.096697 11 1 0 -0.340924 2.123633 -1.274878 12 1 0 1.249728 1.281232 1.096697 13 1 0 -0.339889 -2.123940 1.275624 14 1 0 1.249831 -1.280580 1.095717 15 1 0 1.249831 -1.280580 -1.095717 16 1 0 -0.339889 -2.123940 -1.275624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355903 3.7582074 2.3803139 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 228.8302939865 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 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 9 cycles NFock= 9 Conv=0.85D-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 0.000301715 0.000026373 -0.000071197 2 6 -0.000016520 -0.000245262 0.000269417 3 6 -0.000095656 0.000174555 -0.000174692 4 6 0.000217891 0.000076835 0.000129447 5 6 -0.000331777 -0.000147008 -0.000036383 6 6 0.000081468 0.000095015 -0.000284836 7 1 0.000039905 -0.000044941 0.000114426 8 1 -0.000187112 0.000051835 -0.000100870 9 1 0.000108381 -0.000040258 0.000185756 10 1 0.000061568 0.000019951 0.000068534 11 1 -0.000121922 0.000005494 -0.000042546 12 1 -0.000057987 0.000057211 -0.000047434 13 1 0.000031550 -0.000013166 0.000048318 14 1 0.000027042 -0.000019988 0.000003682 15 1 -0.000009114 -0.000008720 -0.000031389 16 1 -0.000049431 0.000012073 -0.000030234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331777 RMS 0.000125508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170342 RMS 0.000058374 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 --- -0.16370 0.00600 0.01424 0.01603 0.02060 Eigenvalues --- 0.02517 0.03390 0.04133 0.05313 0.05624 Eigenvalues --- 0.06293 0.06464 0.06586 0.06648 0.07241 Eigenvalues --- 0.07638 0.07876 0.08159 0.08287 0.08702 Eigenvalues --- 0.09579 0.09964 0.12841 0.14988 0.14994 Eigenvalues --- 0.15918 0.19259 0.24082 0.36024 0.36030 Eigenvalues --- 0.36030 0.36055 0.36059 0.36059 0.36099 Eigenvalues --- 0.36230 0.36367 0.37069 0.39345 0.39821 Eigenvalues --- 0.41580 0.503971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60633 -0.56027 -0.17879 -0.17879 0.17464 R1 A1 A25 D5 D38 1 0.17464 0.10317 0.10317 -0.09711 0.09711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17464 -0.00030 -0.16370 2 R2 -0.57973 -0.56027 0.00000 0.00600 3 R3 0.00417 -0.00081 0.00000 0.01424 4 R4 0.00346 -0.00002 0.00007 0.01603 5 R5 -0.06463 -0.17879 0.00000 0.02060 6 R6 0.00000 0.02066 -0.00004 0.02517 7 R7 0.57915 0.60633 0.00015 0.03390 8 R8 -0.00418 -0.00413 0.00000 0.04133 9 R9 -0.00347 -0.00386 0.00000 0.05313 10 R10 -0.06463 -0.17879 -0.00009 0.05624 11 R11 -0.00347 -0.00386 0.00000 0.06293 12 R12 -0.00418 -0.00413 0.00000 0.06464 13 R13 0.06456 0.17464 -0.00003 0.06586 14 R14 0.00000 0.02066 0.00000 0.06648 15 R15 0.00346 -0.00002 0.00001 0.07241 16 R16 0.00417 -0.00081 0.00002 0.07638 17 A1 0.10841 0.10317 0.00000 0.07876 18 A2 -0.04587 -0.05686 0.00000 0.08159 19 A3 -0.02040 -0.01132 0.00000 0.08287 20 A4 0.04611 -0.03822 0.00000 0.08702 21 A5 0.00869 0.08697 0.00000 0.09579 22 A6 -0.01822 -0.00773 -0.00004 0.09964 23 A7 -0.00005 -0.04275 0.00016 0.12841 24 A8 -0.00995 0.01432 0.00000 0.14988 25 A9 0.00993 0.02027 -0.00001 0.14994 26 A10 -0.10797 -0.09427 0.00000 0.15918 27 A11 0.04609 0.04186 0.00000 0.19259 28 A12 0.02052 0.01136 0.00032 0.24082 29 A13 -0.04615 -0.00626 -0.00001 0.36024 30 A14 -0.00918 -0.02026 0.00000 0.36030 31 A15 0.01832 0.00908 0.00000 0.36030 32 A16 -0.10797 -0.09427 0.00000 0.36055 33 A17 -0.00918 -0.02026 0.00000 0.36059 34 A18 -0.04615 -0.00626 0.00000 0.36059 35 A19 0.02052 0.01136 0.00001 0.36099 36 A20 0.04609 0.04186 -0.00001 0.36230 37 A21 0.01832 0.00908 0.00000 0.36367 38 A22 -0.00005 -0.04275 -0.00017 0.37069 39 A23 0.00993 0.02027 0.00000 0.39345 40 A24 -0.00995 0.01432 0.00010 0.39821 41 A25 0.10841 0.10317 0.00000 0.41580 42 A26 0.00869 0.08697 -0.00005 0.50397 43 A27 0.04611 -0.03822 0.000001000.00000 44 A28 -0.02040 -0.01132 0.000001000.00000 45 A29 -0.04587 -0.05686 0.000001000.00000 46 A30 -0.01822 -0.00773 0.000001000.00000 47 D1 0.05420 0.06421 0.000001000.00000 48 D2 0.05241 0.08417 0.000001000.00000 49 D3 0.16589 0.06205 0.000001000.00000 50 D4 0.16410 0.08201 0.000001000.00000 51 D5 -0.01419 -0.09711 0.000001000.00000 52 D6 -0.01598 -0.07715 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00067 -0.03054 0.000001000.00000 55 D9 0.01188 -0.03774 0.000001000.00000 56 D10 -0.01188 0.03774 0.000001000.00000 57 D11 -0.01120 0.00720 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00067 0.03054 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01120 -0.00720 0.000001000.00000 62 D16 0.05508 0.03549 0.000001000.00000 63 D17 0.16651 0.08961 0.000001000.00000 64 D18 -0.01347 -0.04109 0.000001000.00000 65 D19 0.05285 0.01432 0.000001000.00000 66 D20 0.16428 0.06844 0.000001000.00000 67 D21 -0.01570 -0.06226 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.00975 0.000001000.00000 70 D24 0.01186 -0.00581 0.000001000.00000 71 D25 -0.01186 0.00581 0.000001000.00000 72 D26 -0.01115 -0.00394 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.00975 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01115 0.00394 0.000001000.00000 77 D31 -0.05508 -0.03549 0.000001000.00000 78 D32 -0.05285 -0.01432 0.000001000.00000 79 D33 0.01347 0.04109 0.000001000.00000 80 D34 0.01570 0.06226 0.000001000.00000 81 D35 -0.16651 -0.08961 0.000001000.00000 82 D36 -0.16428 -0.06844 0.000001000.00000 83 D37 -0.05420 -0.06421 0.000001000.00000 84 D38 0.01419 0.09711 0.000001000.00000 85 D39 -0.16589 -0.06205 0.000001000.00000 86 D40 -0.05241 -0.08417 0.000001000.00000 87 D41 0.01598 0.07715 0.000001000.00000 88 D42 -0.16410 -0.08201 0.000001000.00000 RFO step: Lambda0=5.628457150D-07 Lambda=-1.94762341D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058164 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.61D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 -0.00015 0.00000 0.00004 0.00004 2.61034 R2 4.04565 0.00017 0.00000 -0.00025 -0.00025 4.04541 R3 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R4 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 R5 2.61092 0.00007 0.00000 -0.00030 -0.00030 2.61063 R6 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R7 4.04204 -0.00011 0.00000 0.00185 0.00185 4.04389 R8 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.03006 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R10 2.61092 0.00007 0.00000 -0.00030 -0.00030 2.61063 R11 2.03006 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R12 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02944 R13 2.61031 -0.00015 0.00000 0.00004 0.00004 2.61034 R14 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R15 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 R16 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80418 -0.00004 0.00000 -0.00009 -0.00009 1.80410 A2 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A3 2.07511 -0.00001 0.00000 -0.00037 -0.00037 2.07474 A4 1.76234 0.00009 0.00000 0.00073 0.00073 1.76307 A5 1.59525 -0.00004 0.00000 -0.00033 -0.00033 1.59491 A6 2.00199 0.00000 0.00000 -0.00005 -0.00005 2.00194 A7 2.12316 0.00017 0.00000 0.00034 0.00034 2.12350 A8 2.05061 -0.00009 0.00000 -0.00027 -0.00027 2.05035 A9 2.05070 -0.00009 0.00000 -0.00038 -0.00038 2.05032 A10 1.80484 -0.00001 0.00000 -0.00047 -0.00047 1.80437 A11 2.08806 -0.00001 0.00000 0.00016 0.00016 2.08822 A12 2.07431 -0.00002 0.00000 0.00017 0.00017 2.07449 A13 1.76395 0.00004 0.00000 -0.00050 -0.00050 1.76345 A14 1.59522 0.00002 0.00000 -0.00014 -0.00014 1.59508 A15 2.00154 0.00000 0.00000 0.00025 0.00025 2.00179 A16 1.80484 -0.00001 0.00000 -0.00047 -0.00047 1.80437 A17 1.59522 0.00002 0.00000 -0.00014 -0.00014 1.59508 A18 1.76395 0.00004 0.00000 -0.00050 -0.00050 1.76345 A19 2.07431 -0.00002 0.00000 0.00017 0.00017 2.07449 A20 2.08806 -0.00001 0.00000 0.00016 0.00016 2.08822 A21 2.00154 0.00000 0.00000 0.00025 0.00025 2.00179 A22 2.12316 0.00017 0.00000 0.00034 0.00034 2.12350 A23 2.05070 -0.00009 0.00000 -0.00038 -0.00038 2.05032 A24 2.05061 -0.00009 0.00000 -0.00027 -0.00027 2.05035 A25 1.80418 -0.00004 0.00000 -0.00009 -0.00009 1.80410 A26 1.59525 -0.00004 0.00000 -0.00033 -0.00033 1.59491 A27 1.76234 0.00009 0.00000 0.00073 0.00073 1.76307 A28 2.07511 -0.00001 0.00000 -0.00037 -0.00037 2.07474 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A30 2.00199 0.00000 0.00000 -0.00005 -0.00005 2.00194 D1 1.13014 -0.00005 0.00000 0.00049 0.00049 1.13062 D2 -1.64092 0.00002 0.00000 0.00151 0.00151 -1.63940 D3 3.06958 0.00004 0.00000 0.00145 0.00145 3.07103 D4 0.29853 0.00010 0.00000 0.00248 0.00248 0.30100 D5 -0.60126 0.00003 0.00000 0.00106 0.00106 -0.60020 D6 2.91088 0.00009 0.00000 0.00208 0.00208 2.91296 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09744 0.00003 0.00000 0.00050 0.00050 -2.09695 D9 2.16978 0.00003 0.00000 0.00053 0.00053 2.17032 D10 -2.16978 -0.00003 0.00000 -0.00053 -0.00053 -2.17032 D11 2.01596 0.00000 0.00000 -0.00004 -0.00004 2.01592 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09744 -0.00003 0.00000 -0.00050 -0.00050 2.09695 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01596 0.00000 0.00000 0.00004 0.00004 -2.01592 D16 -1.13047 0.00003 0.00000 -0.00029 -0.00029 -1.13076 D17 -3.07240 -0.00001 0.00000 0.00058 0.00058 -3.07182 D18 0.60102 0.00004 0.00000 -0.00069 -0.00069 0.60034 D19 1.64057 -0.00003 0.00000 -0.00130 -0.00130 1.63927 D20 -0.30137 -0.00007 0.00000 -0.00042 -0.00042 -0.30179 D21 -2.91113 -0.00002 0.00000 -0.00169 -0.00169 -2.91282 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09671 -0.00001 0.00000 0.00006 0.00006 2.09677 D24 -2.17078 0.00000 0.00000 0.00022 0.00022 -2.17056 D25 2.17078 0.00000 0.00000 -0.00022 -0.00022 2.17056 D26 -2.01569 -0.00001 0.00000 -0.00016 -0.00016 -2.01585 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09671 0.00001 0.00000 -0.00006 -0.00006 -2.09677 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01569 0.00001 0.00000 0.00016 0.00016 2.01585 D31 1.13047 -0.00003 0.00000 0.00029 0.00029 1.13076 D32 -1.64057 0.00003 0.00000 0.00130 0.00130 -1.63927 D33 -0.60102 -0.00004 0.00000 0.00069 0.00069 -0.60034 D34 2.91113 0.00002 0.00000 0.00169 0.00169 2.91282 D35 3.07240 0.00001 0.00000 -0.00058 -0.00058 3.07182 D36 0.30137 0.00007 0.00000 0.00042 0.00042 0.30179 D37 -1.13014 0.00005 0.00000 -0.00049 -0.00049 -1.13062 D38 0.60126 -0.00003 0.00000 -0.00106 -0.00106 0.60020 D39 -3.06958 -0.00004 0.00000 -0.00145 -0.00145 -3.07103 D40 1.64092 -0.00002 0.00000 -0.00151 -0.00151 1.63940 D41 -2.91088 -0.00009 0.00000 -0.00208 -0.00208 -2.91296 D42 -0.29853 -0.00010 0.00000 -0.00248 -0.00248 -0.30100 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-6.923761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632062 -2.713701 0.062991 2 6 0 1.384354 -1.557080 0.129057 3 6 0 0.850025 -0.369741 0.590808 4 6 0 -0.648953 0.097430 -0.863196 5 6 0 -0.562584 -0.950298 -1.759468 6 6 0 -0.867479 -2.246355 -1.391559 7 1 0 1.060131 -3.602307 -0.361802 8 1 0 2.260838 -1.498523 -0.493007 9 1 0 0.063820 -0.813801 -2.624108 10 1 0 -1.650769 -2.411605 -0.675263 11 1 0 -0.726907 -3.045359 -2.095224 12 1 0 -0.114935 -2.890262 0.814491 13 1 0 1.444225 0.524542 0.568176 14 1 0 0.116621 -0.401521 1.375076 15 1 0 -1.418900 0.077039 -0.114375 16 1 0 -0.342811 1.081489 -1.165245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412519 1.381484 0.000000 4 C 3.225102 2.802911 2.139933 0.000000 5 C 2.803235 2.779439 2.802911 1.381484 0.000000 6 C 2.140736 2.803235 3.225102 2.412519 1.381334 7 H 1.073924 2.128149 3.376551 4.106144 3.408787 8 H 2.106824 1.076390 2.106941 3.339310 3.142641 9 H 3.339614 3.142641 3.339310 2.106941 1.076390 10 H 2.418180 3.254092 3.467869 2.708175 2.120157 11 H 2.571903 3.408787 4.106144 3.376551 2.128149 12 H 1.074211 2.120157 2.708175 3.467869 3.254092 13 H 3.376543 2.128276 1.073931 2.571507 3.408865 14 H 2.708029 2.120148 1.074229 2.417627 3.253896 15 H 3.467872 3.253896 2.417627 1.074229 2.120148 16 H 4.106386 3.408865 2.571507 1.073931 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.571903 0.000000 8 H 3.339614 2.425865 0.000000 9 H 2.106824 3.726450 3.136451 0.000000 10 H 1.074211 2.977416 4.020896 3.048080 0.000000 11 H 1.073924 2.551167 3.726450 2.425865 1.808716 12 H 2.418180 1.808716 3.048080 4.020896 2.192548 13 H 4.106386 4.247737 2.426058 3.726574 4.443657 14 H 3.467872 3.761913 3.048084 4.020725 3.371646 15 H 2.708029 4.443467 4.020725 3.048084 2.561583 16 H 3.376543 4.954968 3.726574 2.426058 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.977416 0.000000 13 H 4.954968 3.761986 0.000000 14 H 4.443467 2.561583 1.808650 0.000000 15 H 3.761913 3.371646 2.977184 2.192102 0.000000 16 H 4.247737 4.443657 2.551164 2.977184 1.808650 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 0.178445 1.206246 1.070368 2 6 0 -0.414104 0.000019 1.389720 3 6 0 0.178445 -1.206274 1.069967 4 6 0 0.178445 -1.206274 -1.069967 5 6 0 -0.414104 0.000019 -1.389720 6 6 0 0.178445 1.206246 -1.070368 7 1 0 -0.340442 2.123827 1.275583 8 1 0 -1.475589 0.000005 1.568225 9 1 0 -1.475589 0.000005 -1.568225 10 1 0 1.249748 1.280858 -1.096274 11 1 0 -0.340442 2.123827 -1.275583 12 1 0 1.249748 1.280858 1.096274 13 1 0 -0.340203 -2.123909 1.275582 14 1 0 1.249773 -1.280724 1.096051 15 1 0 1.249773 -1.280724 -1.096051 16 1 0 -0.340203 -2.123909 -1.275582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353514 3.7581617 2.3802142 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 228.8307542656 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 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) = -231.602801983 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.000101318 0.000006485 -0.000083053 2 6 0.000030999 -0.000113610 0.000191455 3 6 -0.000062665 0.000108895 -0.000146785 4 6 0.000171861 0.000035803 0.000080704 5 6 -0.000216414 -0.000036502 -0.000048535 6 6 0.000082932 0.000012215 -0.000100888 7 1 0.000027607 -0.000018468 0.000063222 8 1 -0.000086622 0.000021821 -0.000060472 9 1 0.000062621 -0.000024692 0.000084293 10 1 0.000004914 0.000004736 0.000020377 11 1 -0.000065314 0.000010492 -0.000026911 12 1 -0.000017856 0.000011833 -0.000001710 13 1 0.000030584 -0.000019487 0.000052834 14 1 0.000010425 -0.000008000 0.000017287 15 1 -0.000018707 0.000001080 -0.000010972 16 1 -0.000055682 0.000007398 -0.000030843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216414 RMS 0.000072697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088513 RMS 0.000029740 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 --- -0.15835 0.00600 0.01425 0.01608 0.02061 Eigenvalues --- 0.02131 0.03019 0.04131 0.05312 0.05643 Eigenvalues --- 0.06294 0.06464 0.06558 0.06646 0.07295 Eigenvalues --- 0.07645 0.07875 0.08165 0.08286 0.08702 Eigenvalues --- 0.09587 0.09985 0.12704 0.14984 0.14992 Eigenvalues --- 0.15913 0.19259 0.23713 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36101 Eigenvalues --- 0.36235 0.36367 0.37018 0.39345 0.39793 Eigenvalues --- 0.41580 0.509691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61109 -0.55083 -0.17928 -0.17928 0.17453 R1 D38 D5 D41 D6 1 0.17453 0.11472 -0.11472 0.10989 -0.10989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17453 -0.00014 -0.15835 2 R2 -0.57954 -0.55083 0.00000 0.00600 3 R3 0.00417 -0.00065 0.00000 0.01425 4 R4 0.00346 0.00041 -0.00007 0.01608 5 R5 -0.06461 -0.17928 0.00000 0.02061 6 R6 0.00000 0.02018 -0.00006 0.02131 7 R7 0.57934 0.61109 0.00004 0.03019 8 R8 -0.00418 -0.00408 0.00000 0.04131 9 R9 -0.00346 -0.00351 0.00000 0.05312 10 R10 -0.06461 -0.17928 -0.00004 0.05643 11 R11 -0.00346 -0.00351 0.00000 0.06294 12 R12 -0.00418 -0.00408 0.00000 0.06464 13 R13 0.06458 0.17453 -0.00001 0.06558 14 R14 0.00000 0.02018 0.00000 0.06646 15 R15 0.00346 0.00041 -0.00001 0.07295 16 R16 0.00417 -0.00065 0.00001 0.07645 17 A1 0.10827 0.10446 0.00000 0.07875 18 A2 -0.04594 -0.06376 0.00000 0.08165 19 A3 -0.02039 -0.00377 0.00000 0.08286 20 A4 0.04611 -0.04978 0.00000 0.08702 21 A5 0.00885 0.09304 -0.00001 0.09587 22 A6 -0.01824 -0.00568 -0.00002 0.09985 23 A7 -0.00002 -0.03674 0.00013 0.12704 24 A8 -0.00993 0.01197 0.00000 0.14984 25 A9 0.00992 0.02151 0.00000 0.14992 26 A10 -0.10812 -0.09207 0.00000 0.15913 27 A11 0.04600 0.04157 0.00000 0.19259 28 A12 0.02044 0.00980 0.00016 0.23713 29 A13 -0.04613 0.00887 0.00000 0.36024 30 A14 -0.00902 -0.03193 0.00000 0.36030 31 A15 0.01827 0.00749 0.00000 0.36030 32 A16 -0.10812 -0.09207 0.00000 0.36056 33 A17 -0.00902 -0.03193 0.00000 0.36059 34 A18 -0.04613 0.00887 0.00000 0.36059 35 A19 0.02044 0.00980 0.00000 0.36101 36 A20 0.04600 0.04157 0.00002 0.36235 37 A21 0.01827 0.00749 0.00000 0.36367 38 A22 -0.00002 -0.03674 -0.00007 0.37018 39 A23 0.00992 0.02151 0.00000 0.39345 40 A24 -0.00993 0.01197 0.00003 0.39793 41 A25 0.10827 0.10446 0.00000 0.41580 42 A26 0.00885 0.09304 0.00001 0.50969 43 A27 0.04611 -0.04978 0.000001000.00000 44 A28 -0.02039 -0.00377 0.000001000.00000 45 A29 -0.04594 -0.06376 0.000001000.00000 46 A30 -0.01824 -0.00568 0.000001000.00000 47 D1 0.05447 0.05697 0.000001000.00000 48 D2 0.05254 0.06180 0.000001000.00000 49 D3 0.16610 0.03807 0.000001000.00000 50 D4 0.16417 0.04290 0.000001000.00000 51 D5 -0.01396 -0.11472 0.000001000.00000 52 D6 -0.01589 -0.10989 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00071 -0.04028 0.000001000.00000 55 D9 0.01189 -0.04964 0.000001000.00000 56 D10 -0.01189 0.04964 0.000001000.00000 57 D11 -0.01118 0.00936 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00071 0.04028 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01118 -0.00936 0.000001000.00000 62 D16 0.05479 0.04225 0.000001000.00000 63 D17 0.16632 0.07612 0.000001000.00000 64 D18 -0.01370 -0.04740 0.000001000.00000 65 D19 0.05270 0.03549 0.000001000.00000 66 D20 0.16423 0.06936 0.000001000.00000 67 D21 -0.01580 -0.05416 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00071 -0.01433 0.000001000.00000 70 D24 0.01187 -0.01285 0.000001000.00000 71 D25 -0.01187 0.01285 0.000001000.00000 72 D26 -0.01116 -0.00148 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00071 0.01433 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01116 0.00148 0.000001000.00000 77 D31 -0.05479 -0.04225 0.000001000.00000 78 D32 -0.05270 -0.03549 0.000001000.00000 79 D33 0.01370 0.04740 0.000001000.00000 80 D34 0.01580 0.05416 0.000001000.00000 81 D35 -0.16632 -0.07612 0.000001000.00000 82 D36 -0.16423 -0.06936 0.000001000.00000 83 D37 -0.05447 -0.05697 0.000001000.00000 84 D38 0.01396 0.11472 0.000001000.00000 85 D39 -0.16610 -0.03807 0.000001000.00000 86 D40 -0.05254 -0.06180 0.000001000.00000 87 D41 0.01589 0.10989 0.000001000.00000 88 D42 -0.16417 -0.04290 0.000001000.00000 RFO step: Lambda0=1.154308706D-07 Lambda=-7.98099956D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039610 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 12. 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 4.04541 0.00008 0.00000 -0.00081 -0.00081 4.04459 R3 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R5 2.61063 0.00004 0.00000 -0.00007 -0.00007 2.61055 R6 2.03408 -0.00003 0.00000 -0.00002 -0.00002 2.03407 R7 4.04389 -0.00003 0.00000 0.00051 0.00051 4.04439 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 2.61063 0.00004 0.00000 -0.00007 -0.00007 2.61055 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 2.03408 -0.00003 0.00000 -0.00002 -0.00002 2.03407 R15 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80410 -0.00002 0.00000 0.00015 0.00015 1.80425 A2 2.08825 0.00000 0.00000 0.00004 0.00004 2.08828 A3 2.07474 -0.00001 0.00000 -0.00034 -0.00034 2.07440 A4 1.76307 0.00005 0.00000 0.00077 0.00077 1.76383 A5 1.59491 -0.00001 0.00000 0.00007 0.00007 1.59499 A6 2.00194 0.00000 0.00000 -0.00021 -0.00021 2.00172 A7 2.12350 0.00009 0.00000 0.00021 0.00021 2.12371 A8 2.05035 -0.00005 0.00000 -0.00031 -0.00031 2.05003 A9 2.05032 -0.00005 0.00000 -0.00032 -0.00032 2.05000 A10 1.80437 0.00000 0.00000 -0.00009 -0.00009 1.80428 A11 2.08822 -0.00001 0.00000 -0.00005 -0.00005 2.08817 A12 2.07449 -0.00001 0.00000 0.00010 0.00010 2.07458 A13 1.76345 0.00004 0.00000 0.00003 0.00003 1.76348 A14 1.59508 0.00001 0.00000 -0.00003 -0.00003 1.59505 A15 2.00179 0.00000 0.00000 0.00001 0.00001 2.00180 A16 1.80437 0.00000 0.00000 -0.00009 -0.00009 1.80428 A17 1.59508 0.00001 0.00000 -0.00003 -0.00003 1.59505 A18 1.76345 0.00004 0.00000 0.00003 0.00003 1.76348 A19 2.07449 -0.00001 0.00000 0.00010 0.00010 2.07458 A20 2.08822 -0.00001 0.00000 -0.00005 -0.00005 2.08817 A21 2.00179 0.00000 0.00000 0.00001 0.00001 2.00180 A22 2.12350 0.00009 0.00000 0.00021 0.00021 2.12371 A23 2.05032 -0.00005 0.00000 -0.00032 -0.00032 2.05000 A24 2.05035 -0.00005 0.00000 -0.00031 -0.00031 2.05003 A25 1.80410 -0.00002 0.00000 0.00015 0.00015 1.80425 A26 1.59491 -0.00001 0.00000 0.00007 0.00007 1.59499 A27 1.76307 0.00005 0.00000 0.00077 0.00077 1.76383 A28 2.07474 -0.00001 0.00000 -0.00034 -0.00034 2.07440 A29 2.08825 0.00000 0.00000 0.00004 0.00004 2.08828 A30 2.00194 0.00000 0.00000 -0.00021 -0.00021 2.00172 D1 1.13062 -0.00003 0.00000 -0.00012 -0.00012 1.13051 D2 -1.63940 0.00001 0.00000 0.00125 0.00125 -1.63815 D3 3.07103 0.00002 0.00000 0.00096 0.00096 3.07199 D4 0.30100 0.00006 0.00000 0.00233 0.00233 0.30333 D5 -0.60020 -0.00001 0.00000 -0.00018 -0.00018 -0.60038 D6 2.91296 0.00003 0.00000 0.00119 0.00119 2.91415 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00001 0.00000 0.00031 0.00031 -2.09663 D9 2.17032 0.00001 0.00000 0.00042 0.00042 2.17074 D10 -2.17032 -0.00001 0.00000 -0.00042 -0.00042 -2.17074 D11 2.01592 0.00000 0.00000 -0.00011 -0.00011 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 2.09663 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00000 0.00000 0.00011 0.00011 -2.01581 D16 -1.13076 0.00003 0.00000 0.00024 0.00024 -1.13052 D17 -3.07182 -0.00002 0.00000 0.00028 0.00028 -3.07153 D18 0.60034 0.00003 0.00000 0.00017 0.00017 0.60051 D19 1.63927 -0.00001 0.00000 -0.00113 -0.00113 1.63814 D20 -0.30179 -0.00006 0.00000 -0.00108 -0.00108 -0.30287 D21 -2.91282 -0.00001 0.00000 -0.00119 -0.00119 -2.91401 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D24 -2.17056 0.00000 0.00000 0.00008 0.00008 -2.17048 D25 2.17056 0.00000 0.00000 -0.00008 -0.00008 2.17048 D26 -2.01585 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 -0.00008 -0.00008 -2.09685 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01585 0.00000 0.00000 0.00001 0.00001 2.01586 D31 1.13076 -0.00003 0.00000 -0.00024 -0.00024 1.13052 D32 -1.63927 0.00001 0.00000 0.00113 0.00113 -1.63814 D33 -0.60034 -0.00003 0.00000 -0.00017 -0.00017 -0.60051 D34 2.91282 0.00001 0.00000 0.00119 0.00119 2.91401 D35 3.07182 0.00002 0.00000 -0.00028 -0.00028 3.07153 D36 0.30179 0.00006 0.00000 0.00108 0.00108 0.30287 D37 -1.13062 0.00003 0.00000 0.00012 0.00012 -1.13051 D38 0.60020 0.00001 0.00000 0.00018 0.00018 0.60038 D39 -3.07103 -0.00002 0.00000 -0.00096 -0.00096 -3.07199 D40 1.63940 -0.00001 0.00000 -0.00125 -0.00125 1.63815 D41 -2.91296 -0.00003 0.00000 -0.00119 -0.00119 -2.91415 D42 -0.30100 -0.00006 0.00000 -0.00233 -0.00233 -0.30333 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-3.413391D-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 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 3.2258 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 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5528 3.2258 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 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 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3672 64.1212 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6477 121.8674 112.742 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.874 121.8235 112.8495 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0163 98.0719 111.1975 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 108.8299 112.3116 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7025 116.3088 107.7151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6677 124.8113 124.8113 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4762 119.6776 115.5031 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4746 115.5031 119.6776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3828 100.0 64.1212 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6465 112.742 121.8674 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8593 112.8495 121.8235 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.038 111.1975 98.0719 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3914 112.3116 108.8299 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6939 107.7151 116.3088 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3828 100.0 64.1212 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3914 112.3116 108.8299 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.038 111.1975 98.0719 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8593 112.8495 121.8235 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6465 112.742 121.8674 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6939 107.7151 116.3088 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6677 124.8113 124.8113 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4746 115.5031 119.6776 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4762 119.6776 115.5031 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3672 64.1212 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 108.8299 112.3116 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0163 98.0719 111.1975 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.874 121.8235 112.8495 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6477 121.8674 112.742 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7025 116.3088 107.7151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7799 95.8679 114.6583 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9307 -83.0555 -64.3054 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9569 179.1021 -127.176 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2463 0.1787 53.8604 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3889 -1.0901 -4.8552 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9004 179.9865 176.1812 -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) -120.1462 -116.9869 -119.9055 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3499 121.5923 119.3022 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3499 -121.5923 -119.3022 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5039 121.4207 120.7923 -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) 120.1462 116.9869 119.9055 -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) -115.5039 -121.4207 -120.7923 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7878 -114.6583 -95.8679 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0022 127.176 -179.1021 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3968 4.8552 1.0901 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9232 64.3054 83.0555 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2912 -53.8604 -0.1787 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.8922 -176.1812 -179.9865 -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) 120.1362 119.9055 116.9869 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3639 -119.3022 -121.5923 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3639 119.3022 121.5923 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4998 -120.7923 -121.4207 -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) -120.1362 -119.9055 -116.9869 -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) 115.4998 120.7923 121.4207 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7878 114.6583 95.8679 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9232 -64.3054 -83.0555 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3968 -4.8552 -1.0901 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8922 176.1812 179.9865 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0022 -127.176 179.1021 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2912 53.8604 0.1787 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7799 -95.8679 -114.6583 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3889 1.0901 4.8552 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9569 -179.1021 127.176 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9307 83.0555 64.3054 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9004 -179.9865 -176.1812 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2463 -0.1787 -53.8604 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632062 -2.713701 0.062991 2 6 0 1.384354 -1.557080 0.129057 3 6 0 0.850025 -0.369741 0.590808 4 6 0 -0.648953 0.097430 -0.863196 5 6 0 -0.562584 -0.950298 -1.759468 6 6 0 -0.867479 -2.246355 -1.391559 7 1 0 1.060131 -3.602307 -0.361802 8 1 0 2.260838 -1.498523 -0.493007 9 1 0 0.063820 -0.813801 -2.624108 10 1 0 -1.650769 -2.411605 -0.675263 11 1 0 -0.726907 -3.045359 -2.095224 12 1 0 -0.114935 -2.890262 0.814491 13 1 0 1.444225 0.524542 0.568176 14 1 0 0.116621 -0.401521 1.375076 15 1 0 -1.418900 0.077039 -0.114375 16 1 0 -0.342811 1.081489 -1.165245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412519 1.381484 0.000000 4 C 3.225102 2.802911 2.139933 0.000000 5 C 2.803235 2.779439 2.802911 1.381484 0.000000 6 C 2.140736 2.803235 3.225102 2.412519 1.381334 7 H 1.073924 2.128149 3.376551 4.106144 3.408787 8 H 2.106824 1.076390 2.106941 3.339310 3.142641 9 H 3.339614 3.142641 3.339310 2.106941 1.076390 10 H 2.418180 3.254092 3.467869 2.708175 2.120157 11 H 2.571903 3.408787 4.106144 3.376551 2.128149 12 H 1.074211 2.120157 2.708175 3.467869 3.254092 13 H 3.376543 2.128276 1.073931 2.571507 3.408865 14 H 2.708029 2.120148 1.074229 2.417627 3.253896 15 H 3.467872 3.253896 2.417627 1.074229 2.120148 16 H 4.106386 3.408865 2.571507 1.073931 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.571903 0.000000 8 H 3.339614 2.425865 0.000000 9 H 2.106824 3.726450 3.136451 0.000000 10 H 1.074211 2.977416 4.020896 3.048080 0.000000 11 H 1.073924 2.551167 3.726450 2.425865 1.808716 12 H 2.418180 1.808716 3.048080 4.020896 2.192548 13 H 4.106386 4.247737 2.426058 3.726574 4.443657 14 H 3.467872 3.761913 3.048084 4.020725 3.371646 15 H 2.708029 4.443467 4.020725 3.048084 2.561583 16 H 3.376543 4.954968 3.726574 2.426058 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.977416 0.000000 13 H 4.954968 3.761986 0.000000 14 H 4.443467 2.561583 1.808650 0.000000 15 H 3.761913 3.371646 2.977184 2.192102 0.000000 16 H 4.247737 4.443657 2.551164 2.977184 1.808650 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 0.178445 1.206246 1.070368 2 6 0 -0.414104 0.000019 1.389720 3 6 0 0.178445 -1.206274 1.069967 4 6 0 0.178445 -1.206274 -1.069967 5 6 0 -0.414104 0.000019 -1.389720 6 6 0 0.178445 1.206246 -1.070368 7 1 0 -0.340442 2.123827 1.275583 8 1 0 -1.475589 0.000005 1.568225 9 1 0 -1.475589 0.000005 -1.568225 10 1 0 1.249748 1.280858 -1.096274 11 1 0 -0.340442 2.123827 -1.275583 12 1 0 1.249748 1.280858 1.096274 13 1 0 -0.340203 -2.123909 1.275582 14 1 0 1.249773 -1.280724 1.096051 15 1 0 1.249773 -1.280724 -1.096051 16 1 0 -0.340203 -2.123909 -1.275582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353514 3.7581617 2.3802142 ********************************************************************** 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 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52301 -0.50441 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31333 -0.29214 Alpha virt. eigenvalues -- 0.14573 0.17059 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18650 Alpha virt. eigenvalues -- 1.25687 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46721 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86644 1.97376 2.11121 2.63430 Alpha virt. eigenvalues -- 2.69601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342015 0.439445 -0.105893 -0.020033 -0.032947 0.080902 2 C 0.439445 5.282055 0.439021 -0.032997 -0.086024 -0.032947 3 C -0.105893 0.439021 5.342145 0.081426 -0.032997 -0.020033 4 C -0.020033 -0.032997 0.081426 5.342145 0.439021 -0.105893 5 C -0.032947 -0.086024 -0.032997 0.439021 5.282055 0.439445 6 C 0.080902 -0.032947 -0.020033 -0.105893 0.439445 5.342015 7 H 0.392457 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043393 0.407760 -0.043391 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043391 0.407760 -0.043393 10 H -0.016245 -0.000079 0.000331 0.000917 -0.054296 0.395245 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392457 12 H 0.395245 -0.054296 0.000917 0.000331 -0.000079 -0.016245 13 H 0.003247 -0.044219 0.392443 -0.009521 0.000419 0.000121 14 H 0.000921 -0.054301 0.395222 -0.016294 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016294 0.395222 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009521 0.392443 -0.044219 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043393 0.000471 -0.016245 -0.009485 0.395245 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043391 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043391 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043393 0.395245 0.392457 -0.016245 7 H 0.468328 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469519 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469519 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477296 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468328 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 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 0.003247 0.000921 0.000332 0.000121 2 C -0.044219 -0.054301 -0.000075 0.000419 3 C 0.392443 0.395222 -0.016294 -0.009521 4 C -0.009521 -0.016294 0.395222 0.392443 5 C 0.000419 -0.000075 -0.054301 -0.044219 6 C 0.000121 0.000332 0.000921 0.003247 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 0.468348 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477356 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477356 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468348 Mulliken charges: 1 1 C -0.427160 2 C -0.219642 3 C -0.427215 4 C -0.427215 5 C -0.219642 6 C -0.427160 7 H 0.214941 8 H 0.208834 9 H 0.208834 10 H 0.217644 11 H 0.214941 12 H 0.217644 13 H 0.214944 14 H 0.217654 15 H 0.217654 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010808 3 C 0.005383 4 C 0.005383 5 C -0.010808 6 C 0.005425 Electronic spatial extent (au): = 587.8019 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= -36.1393 YY= -35.7165 ZZ= -44.8226 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7535 YY= 3.1763 ZZ= -5.9298 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4136 YYY= 0.0035 ZZZ= 0.0000 XYY= -1.4218 XXY= 0.0021 XXZ= 0.0000 XZZ= -2.2587 YZZ= -0.0042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1439 YYYY= -307.7264 ZZZZ= -435.2092 XXXY= 0.0038 XXXZ= 0.0000 YYYX= 0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2212 XXZZ= -75.9829 YYZZ= -116.5108 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288307542656D+02 E-N=-9.960076405962D+02 KE= 2.312136464513D+02 Symmetry A' KE= 1.154365949034D+02 Symmetry A" KE= 1.157770515479D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G|C6H10|YC8512|21-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.6320615147,-2.7137011973,0.0629914377|C, 1.3843544706,-1.55707979,0.1290569814|C,0.8500249013,-0.3697405272,0.5 908082519|C,-0.6489534145,0.0974301799,-0.8631963906|C,-0.5625844027,- 0.9502979571,-1.7594681096|C,-0.8674793462,-2.2463551678,-1.3915588717 |H,1.0601312901,-3.6023067869,-0.36180163|H,2.2608382648,-1.4985227005 ,-0.4930068397|H,0.0638203304,-0.8138013733,-2.6241078986|H,-1.6507688 944,-2.4116049275,-0.6752630101|H,-0.7269073996,-3.0453593518,-2.09522 40042|H,-0.1149350863,-2.8902619958,0.8144913536|H,1.4442253576,0.5245 419408,0.5681755414|H,0.1166206453,-0.4015207314,1.3750758092|H,-1.418 9004941,0.0770388908,-0.1143752667|H,-0.3428113451,1.0814887566,-1.165 2449054||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=9.227 e-009|RMSF=7.270e-005|Dipole=-0.0439719,-0.0057456,0.043486|Quadrupole =-1.1179087,2.0362716,-0.9183629,1.0151495,-3.0664036,1.0242135|PG=CS [X(C6H10)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:16:09 2016. 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=2,75=-5,116=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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6320615147,-2.7137011973,0.0629914377 C,0,1.3843544706,-1.55707979,0.1290569814 C,0,0.8500249013,-0.3697405272,0.5908082519 C,0,-0.6489534145,0.0974301799,-0.8631963906 C,0,-0.5625844027,-0.9502979571,-1.7594681096 C,0,-0.8674793462,-2.2463551678,-1.3915588717 H,0,1.0601312901,-3.6023067869,-0.36180163 H,0,2.2608382648,-1.4985227005,-0.4930068397 H,0,0.0638203304,-0.8138013733,-2.6241078986 H,0,-1.6507688944,-2.4116049275,-0.6752630101 H,0,-0.7269073996,-3.0453593518,-2.0952240042 H,0,-0.1149350863,-2.8902619958,0.8144913536 H,0,1.4442253576,0.5245419408,0.5681755414 H,0,0.1166206453,-0.4015207314,1.3750758092 H,0,-1.4189004941,0.0770388908,-0.1143752667 H,0,-0.3428113451,1.0814887566,-1.1652449054 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) 103.3672 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6477 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.874 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0163 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7025 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6677 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4762 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4746 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3828 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6465 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8593 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.038 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3914 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6939 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3828 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3914 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.038 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8593 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6465 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6939 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6677 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4746 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4762 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3672 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0163 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.874 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6477 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7799 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9307 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9569 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2463 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3889 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1462 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3499 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5039 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1462 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5039 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7878 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0022 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3968 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9232 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2912 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8922 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1362 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3639 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3639 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4998 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1362 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4998 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7878 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9232 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3968 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8922 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0022 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2912 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7799 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3889 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9569 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9307 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9004 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2463 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 0.632062 -2.713701 0.062991 2 6 0 1.384354 -1.557080 0.129057 3 6 0 0.850025 -0.369741 0.590808 4 6 0 -0.648953 0.097430 -0.863196 5 6 0 -0.562584 -0.950298 -1.759468 6 6 0 -0.867479 -2.246355 -1.391559 7 1 0 1.060131 -3.602307 -0.361802 8 1 0 2.260838 -1.498523 -0.493007 9 1 0 0.063820 -0.813801 -2.624108 10 1 0 -1.650769 -2.411605 -0.675263 11 1 0 -0.726907 -3.045359 -2.095224 12 1 0 -0.114935 -2.890262 0.814491 13 1 0 1.444225 0.524542 0.568176 14 1 0 0.116621 -0.401521 1.375076 15 1 0 -1.418900 0.077039 -0.114375 16 1 0 -0.342811 1.081489 -1.165245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412519 1.381484 0.000000 4 C 3.225102 2.802911 2.139933 0.000000 5 C 2.803235 2.779439 2.802911 1.381484 0.000000 6 C 2.140736 2.803235 3.225102 2.412519 1.381334 7 H 1.073924 2.128149 3.376551 4.106144 3.408787 8 H 2.106824 1.076390 2.106941 3.339310 3.142641 9 H 3.339614 3.142641 3.339310 2.106941 1.076390 10 H 2.418180 3.254092 3.467869 2.708175 2.120157 11 H 2.571903 3.408787 4.106144 3.376551 2.128149 12 H 1.074211 2.120157 2.708175 3.467869 3.254092 13 H 3.376543 2.128276 1.073931 2.571507 3.408865 14 H 2.708029 2.120148 1.074229 2.417627 3.253896 15 H 3.467872 3.253896 2.417627 1.074229 2.120148 16 H 4.106386 3.408865 2.571507 1.073931 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.571903 0.000000 8 H 3.339614 2.425865 0.000000 9 H 2.106824 3.726450 3.136451 0.000000 10 H 1.074211 2.977416 4.020896 3.048080 0.000000 11 H 1.073924 2.551167 3.726450 2.425865 1.808716 12 H 2.418180 1.808716 3.048080 4.020896 2.192548 13 H 4.106386 4.247737 2.426058 3.726574 4.443657 14 H 3.467872 3.761913 3.048084 4.020725 3.371646 15 H 2.708029 4.443467 4.020725 3.048084 2.561583 16 H 3.376543 4.954968 3.726574 2.426058 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.977416 0.000000 13 H 4.954968 3.761986 0.000000 14 H 4.443467 2.561583 1.808650 0.000000 15 H 3.761913 3.371646 2.977184 2.192102 0.000000 16 H 4.247737 4.443657 2.551164 2.977184 1.808650 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 0.178445 1.206246 1.070368 2 6 0 -0.414104 0.000019 1.389720 3 6 0 0.178445 -1.206274 1.069967 4 6 0 0.178445 -1.206274 -1.069967 5 6 0 -0.414104 0.000019 -1.389720 6 6 0 0.178445 1.206246 -1.070368 7 1 0 -0.340442 2.123827 1.275583 8 1 0 -1.475589 0.000005 1.568225 9 1 0 -1.475589 0.000005 -1.568225 10 1 0 1.249748 1.280858 -1.096274 11 1 0 -0.340442 2.123827 -1.275583 12 1 0 1.249748 1.280858 1.096274 13 1 0 -0.340203 -2.123909 1.275582 14 1 0 1.249773 -1.280724 1.096051 15 1 0 1.249773 -1.280724 -1.096051 16 1 0 -0.340203 -2.123909 -1.275582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353514 3.7581617 2.3802142 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 228.8307542656 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\QST anti2 (2).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) = -231.602801983 A.U. after 1 cycles NFock= 1 Conv=0.72D-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= 8.28D-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= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.38D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D-12 5.88D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.25D-13 1.86D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52301 -0.50441 -0.48509 Alpha occ. eigenvalues -- -0.47672 -0.31333 -0.29214 Alpha virt. eigenvalues -- 0.14573 0.17059 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34064 0.35699 0.37647 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53557 Alpha virt. eigenvalues -- 0.59319 0.63300 0.84114 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98627 1.00485 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18650 Alpha virt. eigenvalues -- 1.25687 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37301 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46721 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86644 1.97376 2.11121 2.63430 Alpha virt. eigenvalues -- 2.69601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342015 0.439445 -0.105893 -0.020033 -0.032947 0.080902 2 C 0.439445 5.282055 0.439021 -0.032997 -0.086024 -0.032947 3 C -0.105893 0.439021 5.342145 0.081426 -0.032997 -0.020033 4 C -0.020033 -0.032997 0.081426 5.342145 0.439021 -0.105893 5 C -0.032947 -0.086024 -0.032997 0.439021 5.282055 0.439445 6 C 0.080902 -0.032947 -0.020033 -0.105893 0.439445 5.342015 7 H 0.392457 -0.044242 0.003247 0.000121 0.000419 -0.009485 8 H -0.043393 0.407760 -0.043391 0.000471 -0.000298 0.000471 9 H 0.000471 -0.000298 0.000471 -0.043391 0.407760 -0.043393 10 H -0.016245 -0.000079 0.000331 0.000917 -0.054296 0.395245 11 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392457 12 H 0.395245 -0.054296 0.000917 0.000331 -0.000079 -0.016245 13 H 0.003247 -0.044219 0.392443 -0.009521 0.000419 0.000121 14 H 0.000921 -0.054301 0.395222 -0.016294 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016294 0.395222 -0.054301 0.000921 16 H 0.000121 0.000419 -0.009521 0.392443 -0.044219 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043393 0.000471 -0.016245 -0.009485 0.395245 2 C -0.044242 0.407760 -0.000298 -0.000079 0.000419 -0.054296 3 C 0.003247 -0.043391 0.000471 0.000331 0.000121 0.000917 4 C 0.000121 0.000471 -0.043391 0.000917 0.003247 0.000331 5 C 0.000419 -0.000298 0.407760 -0.054296 -0.044242 -0.000079 6 C -0.009485 0.000471 -0.043393 0.395245 0.392457 -0.016245 7 H 0.468328 -0.002363 -0.000007 0.000225 -0.000080 -0.023468 8 H -0.002363 0.469519 0.000041 -0.000006 -0.000007 0.002368 9 H -0.000007 0.000041 0.469519 0.002368 -0.002363 -0.000006 10 H 0.000225 -0.000006 0.002368 0.477296 -0.023468 -0.001572 11 H -0.000080 -0.000007 -0.002363 -0.023468 0.468328 0.000225 12 H -0.023468 0.002368 -0.000006 -0.001572 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 0.003247 0.000921 0.000332 0.000121 2 C -0.044219 -0.054301 -0.000075 0.000419 3 C 0.392443 0.395222 -0.016294 -0.009521 4 C -0.009521 -0.016294 0.395222 0.392443 5 C 0.000419 -0.000075 -0.054301 -0.044219 6 C 0.000121 0.000332 0.000921 0.003247 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 0.468348 -0.023467 0.000227 -0.000080 14 H -0.023467 0.477356 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477356 -0.023467 16 H -0.000080 0.000227 -0.023467 0.468348 Mulliken charges: 1 1 C -0.427160 2 C -0.219642 3 C -0.427215 4 C -0.427215 5 C -0.219642 6 C -0.427160 7 H 0.214941 8 H 0.208834 9 H 0.208834 10 H 0.217644 11 H 0.214941 12 H 0.217644 13 H 0.214944 14 H 0.217654 15 H 0.217654 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010808 3 C 0.005383 4 C 0.005383 5 C -0.010808 6 C 0.005425 APT charges: 1 1 C 0.064048 2 C -0.168517 3 C 0.064255 4 C 0.064255 5 C -0.168517 6 C 0.064048 7 H 0.004963 8 H 0.022933 9 H 0.022933 10 H 0.003790 11 H 0.004963 12 H 0.003790 13 H 0.004835 14 H 0.003694 15 H 0.003694 16 H 0.004835 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072801 2 C -0.145585 3 C 0.072784 4 C 0.072784 5 C -0.145585 6 C 0.072801 Electronic spatial extent (au): = 587.8019 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= -36.1393 YY= -35.7165 ZZ= -44.8226 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7535 YY= 3.1763 ZZ= -5.9298 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4136 YYY= 0.0035 ZZZ= 0.0000 XYY= -1.4218 XXY= 0.0021 XXZ= 0.0000 XZZ= -2.2587 YZZ= -0.0042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1439 YYYY= -307.7264 ZZZZ= -435.2092 XXXY= 0.0038 XXXZ= 0.0000 YYYX= 0.0021 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2212 XXZZ= -75.9829 YYZZ= -116.5108 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288307542656D+02 E-N=-9.960076405584D+02 KE= 2.312136464354D+02 Symmetry A' KE= 1.154365948953D+02 Symmetry A" KE= 1.157770515401D+02 Exact polarizability: 50.331 0.009 74.243 0.000 0.000 63.760 Approx polarizability: 47.590 0.014 74.166 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 --- -839.9668 -4.6348 0.0004 0.0007 0.0010 2.7434 Low frequencies --- 3.3014 155.1753 382.0407 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3262953 1.1496926 6.2294662 Diagonal vibrational hyperpolarizability: -0.5486643 -0.1001961 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 -- -839.9668 155.1751 382.0407 Red. masses -- 8.4424 2.2251 5.3996 Frc consts -- 3.5095 0.0316 0.4643 IR Inten -- 1.5826 0.0000 0.0608 Raman Activ -- 27.0472 0.1949 42.3948 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 -- 395.1905 441.9031 459.3577 Red. masses -- 4.5455 2.1409 2.1539 Frc consts -- 0.4183 0.2463 0.2678 IR Inten -- 0.0002 12.1234 0.0038 Raman Activ -- 21.1177 18.2242 1.8055 Depolar (P) -- 0.7500 0.7500 0.1144 Depolar (U) -- 0.8571 0.8571 0.2053 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 -- 459.8906 494.2619 858.6008 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8202 0.0416 0.1300 Raman Activ -- 0.6274 8.2048 5.1511 Depolar (P) -- 0.7500 0.1975 0.7311 Depolar (U) -- 0.8571 0.3298 0.8447 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 -- 865.1369 872.2428 886.2582 Red. masses -- 1.2610 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5266 71.5137 7.6155 Raman Activ -- 1.1155 6.2500 0.6510 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 0.01 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 0.01 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 -- 981.1828 1085.0844 1106.0113 Red. masses -- 1.2292 1.0424 1.8261 Frc consts -- 0.6972 0.7231 1.3161 IR Inten -- 0.0001 0.0001 2.6305 Raman Activ -- 0.7691 3.8105 7.0505 Depolar (P) -- 0.7500 0.7500 0.0513 Depolar (U) -- 0.8571 0.8571 0.0977 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 -- 1119.1910 1131.2237 1160.5587 Red. masses -- 1.0767 1.9126 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2053 26.5048 0.1513 Raman Activ -- 0.0001 0.1112 19.3513 Depolar (P) -- 0.3729 0.7500 0.3176 Depolar (U) -- 0.5433 0.8571 0.4821 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 -- 1162.5550 1188.0679 1197.9132 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.5154 0.0000 0.0028 Raman Activ -- 2.9917 5.5007 6.9262 Depolar (P) -- 0.7500 0.1516 0.7500 Depolar (U) -- 0.8571 0.2633 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 -- 1218.2302 1396.3628 1403.1129 Red. masses -- 1.2711 1.4485 2.0924 Frc consts -- 1.1115 1.6640 2.4270 IR Inten -- 20.3985 3.4899 2.1091 Raman Activ -- 3.2233 7.0379 2.6005 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 1423.4179 1582.9871 Red. masses -- 1.8759 1.3465 1.3355 Frc consts -- 2.2213 1.6074 1.9717 IR Inten -- 0.1056 0.0000 10.4311 Raman Activ -- 9.9456 8.9101 0.0180 Depolar (P) -- 0.0502 0.7500 0.7470 Depolar (U) -- 0.0956 0.8571 0.8552 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 -- 1599.7113 1671.4298 1687.0015 Red. masses -- 1.1982 1.2694 1.4894 Frc consts -- 1.8066 2.0895 2.4975 IR Inten -- 0.0000 0.5733 0.5143 Raman Activ -- 9.3536 3.5307 22.7269 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 -0.18 -0.03 -0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.01 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.01 0.24 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.03 -0.25 0.07 11 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.18 -0.03 0.06 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.03 -0.25 -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 -- 1687.1471 1747.5968 3301.9465 Red. masses -- 1.2526 2.8564 1.0715 Frc consts -- 2.1007 5.1399 6.8831 IR Inten -- 8.0042 0.0000 0.5237 Raman Activ -- 11.2135 22.4502 20.9705 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 0.38 -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 0.38 0.08 0.08 -0.30 -0.01 -0.17 -0.01 0.00 13 1 0.27 -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 0.27 -0.14 0.03 -0.20 0.00 0.01 -0.13 -0.22 -0.05 34 35 36 A" A' A" Frequencies -- 3303.0185 3307.1718 3309.0586 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9341 IR Inten -- 0.0080 27.3540 30.9687 Raman Activ -- 26.9264 77.9238 1.9822 Depolar (P) -- 0.7500 0.6974 0.7500 Depolar (U) -- 0.8571 0.8217 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 -- 3317.6325 3324.7565 3379.9484 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9317 7.5054 IR Inten -- 30.9646 1.1267 0.0005 Raman Activ -- 0.3140 361.5306 23.3375 Depolar (P) -- 0.6569 0.0783 0.7500 Depolar (U) -- 0.7930 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 -- 3384.0376 3397.0147 3403.8315 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5740 7.6038 IR Inten -- 1.5585 12.5484 40.0196 Raman Activ -- 36.0377 92.0556 97.6406 Depolar (P) -- 0.7500 0.7500 0.6055 Depolar (U) -- 0.8571 0.8571 0.7542 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 0.34 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 0.34 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 -- 397.92753 480.21915 758.22640 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): 4.53535 3.75816 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.8 (Joules/Mol) 95.30230 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.26 549.67 568.59 635.80 660.91 (Kelvin) 661.68 711.13 1235.33 1244.74 1254.96 1275.13 1411.70 1561.19 1591.30 1610.26 1627.58 1669.78 1672.66 1709.36 1723.53 1752.76 2009.05 2018.76 2039.71 2047.98 2277.56 2301.62 2404.81 2427.22 2427.43 2514.40 4750.76 4752.30 4758.28 4760.99 4773.33 4783.58 4862.99 4868.87 4887.54 4897.35 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 0.257668D-56 -56.588939 -130.300847 Total V=0 0.185374D+14 13.268049 30.550812 Vib (Bot) 0.646988D-69 -69.189104 -159.313799 Vib (Bot) 1 0.130473D+01 0.115520 0.265994 Vib (Bot) 2 0.472586D+00 -0.325519 -0.749535 Vib (Bot) 3 0.452596D+00 -0.344289 -0.792756 Vib (Bot) 4 0.390604D+00 -0.408264 -0.940062 Vib (Bot) 5 0.370470D+00 -0.431247 -0.992982 Vib (Bot) 6 0.369878D+00 -0.431941 -0.994582 Vib (Bot) 7 0.334212D+00 -0.475978 -1.095980 Vib (V=0) 0.465462D+01 0.667884 1.537860 Vib (V=0) 1 0.189725D+01 0.278125 0.640407 Vib (V=0) 2 0.118800D+01 0.074815 0.172268 Vib (V=0) 3 0.117442D+01 0.069824 0.160775 Vib (V=0) 4 0.113449D+01 0.054799 0.126179 Vib (V=0) 5 0.112229D+01 0.050106 0.115374 Vib (V=0) 6 0.112194D+01 0.049970 0.115060 Vib (V=0) 7 0.110141D+01 0.041950 0.096594 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136260D+06 5.134368 11.822318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101316 0.000006484 -0.000083050 2 6 0.000030998 -0.000113609 0.000191457 3 6 -0.000062667 0.000108894 -0.000146781 4 6 0.000171856 0.000035802 0.000080705 5 6 -0.000216416 -0.000036500 -0.000048533 6 6 0.000082928 0.000012214 -0.000100886 7 1 0.000027608 -0.000018469 0.000063221 8 1 -0.000086620 0.000021821 -0.000060473 9 1 0.000062622 -0.000024691 0.000084291 10 1 0.000004916 0.000004737 0.000020375 11 1 -0.000065314 0.000010491 -0.000026912 12 1 -0.000017855 0.000011833 -0.000001713 13 1 0.000030583 -0.000019486 0.000052832 14 1 0.000010428 -0.000007999 0.000017284 15 1 -0.000018704 0.000001080 -0.000010974 16 1 -0.000055680 0.000007398 -0.000030843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216416 RMS 0.000072696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088513 RMS 0.000029740 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 --- -0.07799 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 0.06441 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07535 Eigenvalues --- 0.08521 0.08737 0.10151 0.13074 0.13200 Eigenvalues --- 0.14248 0.16299 0.22102 0.38559 0.38608 Eigenvalues --- 0.38959 0.39094 0.39280 0.39614 0.39769 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48028 Eigenvalues --- 0.48507 0.57793 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 -0.55525 0.55494 0.15003 0.15003 -0.14989 R1 D21 D34 D41 D6 1 -0.14989 0.11757 -0.11757 -0.11751 0.11751 Angle between quadratic step and forces= 58.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046250 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 12. 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 4.04541 0.00008 0.00000 -0.00142 -0.00142 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R5 2.61063 0.00004 0.00000 -0.00007 -0.00007 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04389 -0.00003 0.00000 0.00009 0.00009 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61063 0.00004 0.00000 -0.00007 -0.00007 2.61055 R11 2.03000 0.00001 0.00000 0.00004 0.00004 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 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80410 -0.00002 0.00000 0.00032 0.00032 1.80442 A2 2.08825 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 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A6 2.00194 0.00000 0.00000 -0.00028 -0.00028 2.00165 A7 2.12350 0.00009 0.00000 0.00029 0.00029 2.12379 A8 2.05035 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A9 2.05032 -0.00005 0.00000 -0.00042 -0.00042 2.04989 A10 1.80437 0.00000 0.00000 0.00005 0.00005 1.80442 A11 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A12 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A13 1.76345 0.00004 0.00000 0.00061 0.00061 1.76406 A14 1.59508 0.00001 0.00000 0.00004 0.00004 1.59512 A15 2.00179 0.00000 0.00000 -0.00013 -0.00013 2.00165 A16 1.80437 0.00000 0.00000 0.00005 0.00005 1.80442 A17 1.59508 0.00001 0.00000 0.00004 0.00004 1.59512 A18 1.76345 0.00004 0.00000 0.00061 0.00061 1.76406 A19 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A20 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A21 2.00179 0.00000 0.00000 -0.00013 -0.00013 2.00165 A22 2.12350 0.00009 0.00000 0.00029 0.00029 2.12379 A23 2.05032 -0.00005 0.00000 -0.00042 -0.00042 2.04989 A24 2.05035 -0.00005 0.00000 -0.00045 -0.00045 2.04989 A25 1.80410 -0.00002 0.00000 0.00032 0.00032 1.80442 A26 1.59491 -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 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A30 2.00194 0.00000 0.00000 -0.00028 -0.00028 2.00165 D1 1.13062 -0.00003 0.00000 -0.00047 -0.00047 1.13015 D2 -1.63940 0.00001 0.00000 0.00140 0.00140 -1.63800 D3 3.07103 0.00002 0.00000 0.00092 0.00092 3.07194 D4 0.30100 0.00006 0.00000 0.00279 0.00279 0.30379 D5 -0.60020 -0.00001 0.00000 -0.00080 -0.00080 -0.60100 D6 2.91296 0.00003 0.00000 0.00107 0.00107 2.91403 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 2.01592 0.00000 0.00000 -0.00013 -0.00013 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 -2.01592 0.00000 0.00000 0.00013 0.00013 -2.01580 D16 -1.13076 0.00003 0.00000 0.00061 0.00061 -1.13015 D17 -3.07182 -0.00002 0.00000 -0.00012 -0.00012 -3.07194 D18 0.60034 0.00003 0.00000 0.00066 0.00066 0.60100 D19 1.63927 -0.00001 0.00000 -0.00126 -0.00126 1.63800 D20 -0.30179 -0.00006 0.00000 -0.00200 -0.00200 -0.30379 D21 -2.91282 -0.00001 0.00000 -0.00122 -0.00122 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D24 -2.17056 0.00000 0.00000 -0.00014 -0.00014 -2.17070 D25 2.17056 0.00000 0.00000 0.00014 0.00014 2.17070 D26 -2.01585 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 0.00008 0.00008 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580 D31 1.13076 -0.00003 0.00000 -0.00061 -0.00061 1.13015 D32 -1.63927 0.00001 0.00000 0.00126 0.00126 -1.63800 D33 -0.60034 -0.00003 0.00000 -0.00066 -0.00066 -0.60100 D34 2.91282 0.00001 0.00000 0.00122 0.00122 2.91404 D35 3.07182 0.00002 0.00000 0.00012 0.00012 3.07194 D36 0.30179 0.00006 0.00000 0.00200 0.00200 0.30379 D37 -1.13062 0.00003 0.00000 0.00047 0.00047 -1.13015 D38 0.60020 0.00001 0.00000 0.00080 0.00080 0.60100 D39 -3.07103 -0.00002 0.00000 -0.00092 -0.00092 -3.07194 D40 1.63940 -0.00001 0.00000 -0.00140 -0.00140 1.63800 D41 -2.91296 -0.00003 0.00000 -0.00107 -0.00107 -2.91403 D42 -0.30100 -0.00006 0.00000 -0.00279 -0.00279 -0.30379 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-5.073868D-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) 103.3672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6477 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.874 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0163 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3819 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7025 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6677 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4762 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3828 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6465 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8593 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.038 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3914 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6939 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3828 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3914 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.038 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8593 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6465 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6939 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6677 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4746 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4762 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3672 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3819 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0163 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.874 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6477 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7025 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7799 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9307 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9569 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2463 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3889 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1462 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3499 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3499 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5039 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1462 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5039 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7878 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0022 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3968 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9232 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2912 -DE/DX = -0.0001 ! ! D21 D(8,2,3,14) -166.8922 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1362 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3639 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3639 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4998 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1362 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4998 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7878 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9232 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3968 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8922 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0022 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2912 -DE/DX = 0.0001 ! ! D37 D(4,5,6,1) -64.7799 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3889 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9569 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9307 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9004 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2463 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RHF|3-21G|C6H10|YC8512|21-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.6320615147,-2.7137011973,0.0629914377|C,1.3 843544706,-1.55707979,0.1290569814|C,0.8500249013,-0.3697405272,0.5908 082519|C,-0.6489534145,0.0974301799,-0.8631963906|C,-0.5625844027,-0.9 502979571,-1.7594681096|C,-0.8674793462,-2.2463551678,-1.3915588717|H, 1.0601312901,-3.6023067869,-0.36180163|H,2.2608382648,-1.4985227005,-0 .4930068397|H,0.0638203304,-0.8138013733,-2.6241078986|H,-1.6507688944 ,-2.4116049275,-0.6752630101|H,-0.7269073996,-3.0453593518,-2.09522400 42|H,-0.1149350863,-2.8902619958,0.8144913536|H,1.4442253576,0.5245419 408,0.5681755414|H,0.1166206453,-0.4015207314,1.3750758092|H,-1.418900 4941,0.0770388908,-0.1143752667|H,-0.3428113451,1.0814887566,-1.165244 9054||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=7.155e-0 10|RMSF=7.270e-005|ZeroPoint=0.1518739|Thermal=0.1575028|Dipole=-0.043 9719,-0.0057456,0.043486|DipoleDeriv=-0.0121082,-0.043275,-0.1149353,- 0.0377142,0.0653081,0.025986,0.1035942,-0.0520678,0.1389438,-0.083987, 0.0472648,-0.20664,0.1048633,-0.0988612,0.0755428,-0.4617985,0.0992102 ,-0.3227039,0.0048535,0.1005011,-0.0884999,-0.0009201,0.0529752,-0.043 897,0.1168334,-0.0047438,0.1349377,0.1414515,-0.056212,0.1017457,0.049 7488,0.0727569,-0.0127453,-0.1021291,-0.0472186,-0.021442,-0.3398187,0 .1286234,-0.459179,0.0710394,-0.0888265,0.0440997,-0.2040158,0.0204473 ,-0.076907,0.1393358,-0.0090938,0.1157583,-0.0189886,0.0341092,0.01803 47,-0.1041637,0.0916205,0.0186987,0.037051,0.0902244,0.0373367,0.06151 86,-0.0814358,-0.0181827,0.030665,-0.0068334,0.0592736,-0.0452402,-0.0 111948,0.0850937,-0.0339744,0.0461055,-0.0142485,0.1860938,-0.0236155, 0.0679326,0.0718007,-0.0447152,0.184937,-0.0219218,0.0414277,0.0017079 ,0.0839412,0.0110892,-0.0444305,-0.0245414,-0.0609925,0.0503864,-0.014 6105,0.0388692,-0.0215952,0.1024013,-0.0137317,-0.0029576,0.053045,-0. 0362685,-0.0004404,-0.0252438,-0.0165263,-0.0857332,0.0005503,-0.11531 05,-0.0216298,0.0080872,-0.0106139,0.1043249,0.0087468,0.0127194,-0.00 58852,0.0734332,0.0540275,-0.0094364,0.0041681,-0.1120452,-0.0111691,- 0.0827355,-0.0330031,-0.0364282,-0.0069231,-0.0476544,0.0433389,0.0019 239,-0.0316805,0.1002416,-0.033689,0.0397115,0.0072261,0.0539156,-0.04 56511,-0.0305542,-0.0158944,0.0407682,0.0774894,-0.023155,0.0155799,0. 0191484,0.1026315,0.0040546,0.0113957,0.0598732,0.0087095,0.02355,-0.0 02964,-0.1009097,0.0469696,0.0249705,0.0763776,0.0555404|Polar=57.1170 324,0.0541977,73.543603,6.8661291,3.0875053,57.6737754|PolarDeriv=3.44 04745,4.9810056,1.8611954,2.1406314,-4.1773332,2.6461779,-0.5887827,4. 0225201,-3.4303347,-0.8715998,3.6452266,-0.2769184,0.6752751,0.3761367 ,6.5710995,4.813163,-3.1362934,1.5078279,2.9507102,-2.0068842,0.243943 5,4.1875421,-0.4483282,-0.4721351,-2.907564,-7.5168152,3.0905917,-2.25 69683,-0.7907273,-0.9610379,4.8475574,-2.6413727,-3.8427275,-0.6172461 ,-1.695809,1.628199,1.7912065,-5.1139141,0.4317097,0.7537122,2.8755731 ,6.1010865,1.3126895,4.4843122,-2.8233583,0.599178,0.7578581,0.1141881 ,1.0738243,-0.0210163,3.0653531,5.87184,4.020264,5.3304069,-2.5476003, 4.7549872,-5.7389446,-4.3191619,-1.113333,-0.9993342,1.4097841,-3.9778 216,2.5791406,0.424939,-3.0561509,0.1028801,-3.599271,3.6356347,0.8126 012,-0.9587938,-5.1327713,-4.8252805,-2.0408945,0.7427636,3.9245929,0. 2236922,2.8647472,-4.5772276,0.4100979,1.0359209,-4.0928982,2.0362665, 6.8837438,4.5927524,0.4222234,1.2450605,-1.0729663,-4.0622503,2.701841 ,-1.9697792,-4.1730709,-3.219567,-4.3293793,-6.2197521,-0.6291091,-0.9 96289,0.2369379,-1.0685651,3.4157283,-0.753267,-4.5705813,-2.5113089,- 5.2437835,-3.4995428,-2.1185661,-1.9571161,4.2877552,-0.8065869,1.8236 546,-2.7684537,2.087698,-0.6133745,0.8332039,-0.4363968,-0.9777964,2.7 366106,-8.0861248,0.5970957,-0.9268688,-0.225319,-0.5957093,0.7807418, -2.1533956,0.233795,-1.4231985,-1.1209727,6.9559984,-0.011508,0.511556 8,-2.0622939,0.1965396,0.3603556,0.4428972,1.2672159,-0.152642,-0.1389 778,-0.4681303,0.1606148,-3.7776701,0.0849474,0.2456007,2.5848451,0.11 13578,-1.6991508,1.7288939,0.4233797,-0.1366688,-2.5457356,-0.7754256, 3.6713176,-0.0108836,0.4840096,0.6553994,-0.2372307,-1.3455327,0.60556 37,-0.3220426,-0.3780219,-0.6597927,1.9987365,0.924265,-6.7368145,-5.3 346043,-1.6981852,-0.5690013,2.1494473,-0.0398362,-0.33651,-0.7523984, -1.8646354,-1.7950264,-0.0093842,0.291896,-0.1376837,2.5057691,1.31917 73,0.9434796,-1.4337273,-1.3779802,1.4056135,0.2306964,-1.2021756,0.39 82022,-0.4525698,-0.0166969,0.2787976,-0.699513,-0.977964,-5.5272915,- 0.4939467,-3.5331588,-2.262325,0.5093199,-0.2735446,-2.4454635,-0.3851 65,-3.7012626,-4.4241684,-2.2798326,-1.711629,-1.5910168,1.4574569,1.6 561513,-1.6881425,0.0918919,-0.6258683,-2.4205221,0.6381601,1.3693115, -0.5687569,0.4392298,0.6725467,0.8355951,-2.4071149,-1.7737971,4.24072 54,3.2244982,3.3420128,2.4719743,0.7450686,0.5941021,-0.4920444,1.8621 985,3.3528209,6.4321458,0.8116208,1.6626018,0.9922819,-0.039804,0.4412 875,0.1324129,0.4016021,1.419657,0.2199124,-1.7812502,1.1086673,-0.496 2825,1.772063,-1.0762236,-2.9094669,-0.0317403,-0.362521,1.0959082,0.2 382784,1.6715823,0.1401524,0.3294286,0.2724916,0.4366029,-2.3316187,0. 9694737,5.6633112,-4.7388553,1.1286021,-0.5853961,2.7144428,-0.443915, -0.5242771,0.0638343,-1.1352483,1.6817135,-0.317898,0.5630386,-0.33505 58,2.1410814,-1.5188332,1.0241558,-1.907534,1.3941569,2.6224244,0.7499 747,1.2508999,1.5158166,0.0688315,-0.3001156,0.3740882,0.1383479,0.146 0282,9.377571,-0.2662654,-2.154109,0.569973,0.6345726,-0.4956924,-1.77 39899,0.1565847,2.4123425,-1.0356661|HyperPolar=5.8120781,1.0778254,27 .0101167,10.4667477,15.9291214,5.5897264,-25.3456098,-14.8383121,-9.23 58353,-8.3818561|PG=CS [X(C6H10)]|NImag=1||0.44940946,0.07264398,0.763 43708,-0.31619213,0.07520349,0.36166081,-0.18589329,-0.15029344,0.0416 4395,0.62990317,-0.05910799,-0.31189435,0.04274304,0.06292752,0.705871 01,0.05694710,-0.00324397,-0.07294946,-0.23594604,0.09907690,0.3911626 0,0.08092532,0.00979491,0.03236957,-0.15692523,0.00687560,0.06207153,0 .45944717,-0.05228621,-0.07051511,-0.05942647,0.09767145,-0.27487603,- 0.09853539,0.12483317,0.71298253,0.02471069,0.00854832,0.02289053,0.07 921572,-0.14473647,-0.13848602,-0.29556505,0.15841815,0.40163698,-0.04 509106,-0.02112050,-0.03120407,-0.00820753,0.07240626,0.00551875,0.044 99235,-0.04874792,0.03350659,0.35046279,-0.02506844,-0.01186137,-0.020 68754,0.00338893,0.01976485,0.00841578,0.01772140,-0.03577354,0.010284 52,0.06262327,0.76234495,-0.08241762,-0.03124218,-0.05272017,-0.002763 07,0.10871605,0.01353981,0.10014649,-0.07495948,0.03536520,-0.31768926 ,0.07202302,0.46125893,-0.00147403,0.00605084,-0.00317695,-0.01169197, -0.00308832,-0.02877129,-0.01960281,0.00942338,-0.01494097,-0.08233880 ,0.01853866,0.06728084,0.37209406,0.10524328,0.02426970,0.07697383,-0. 00652006,-0.10954137,-0.01966477,-0.08888631,0.06925934,-0.04738681,0. 06439177,-0.27538370,-0.06267820,0.08644181,0.71625552,0.01061756,0.00 725709,0.00228276,-0.01355712,-0.02107763,-0.01545034,-0.03263440,0.02 271507,-0.02455941,0.06998496,-0.15521213,-0.21256477,-0.23344425,0.04 316804,0.63858720,0.04217265,0.01516547,0.04179595,-0.01968131,-0.0562 4033,-0.02354794,-0.03202267,0.03255900,-0.01370073,0.02772954,0.01718 479,0.03370124,-0.10978536,-0.13072666,0.04942254,0.36754613,-0.076579 27,-0.03956916,-0.05520393,0.01363475,0.07400249,0.01975724,0.05749673 ,-0.05559266,0.02755072,-0.05000737,-0.06836147,-0.06834327,-0.0845012 7,-0.31747094,0.08592743,0.15205489,0.72189028,0.08763594,0.01950173,0 .04206381,-0.01917308,-0.08018368,-0.02924275,-0.05563334,0.04677521,- 0.02205727,0.02440019,-0.00563761,0.07393267,0.05028005,-0.00641030,-0 .14348079,-0.29228207,0.12003204,0.48507094,-0.10698282,0.10715574,0.0 6799767,0.01403334,-0.02755520,-0.01069631,-0.00361872,-0.00159551,0.0 0207342,0.00167010,0.00162317,0.00277738,-0.00041839,-0.00359291,-0.00 008204,-0.00608314,0.00779157,-0.00114531,0.10916693,0.09236469,-0.274 88796,-0.10729599,0.01825122,-0.01763489,-0.01204599,-0.00409364,-0.00 433767,0.00001703,-0.00116374,-0.00044356,-0.00129147,0.00032981,0.001 76260,0.00005494,0.00153627,-0.00362483,-0.00010364,-0.10480605,0.2906 1124,0.06630796,-0.09922074,-0.09629550,0.00120593,-0.00932431,-0.0013 7336,-0.00315666,0.00351473,0.00294399,0.00378766,0.00245501,0.0054671 6,-0.00111566,-0.00661313,-0.00050633,-0.00758076,0.01235324,-0.003911 82,-0.06439080,0.11587678,0.10145176,-0.01411540,-0.00150286,0.0153224 3,-0.25377360,-0.01474065,0.14070135,-0.00893068,-0.00198645,0.0108008 4,0.00100224,0.00029694,0.00043781,0.00134207,-0.00039235,0.00087638,0 .00088868,-0.00046825,0.00011670,-0.00055209,0.00040493,-0.00315467,0. 27025041,-0.02810712,-0.00035062,0.02224796,-0.01701564,-0.07133744,0. 00588551,0.02844910,0.00345413,-0.02428741,-0.00002345,0.00042082,0.00 079787,-0.00065877,-0.00061613,-0.00037275,-0.00042637,0.00100224,-0.0 0068390,0.00151264,0.00076789,0.00150897,0.01913939,0.07383837,-0.0021 3083,-0.00397185,0.00496878,0.15082946,0.00494574,-0.15586079,0.011220 12,0.00351802,-0.00402073,0.00097201,0.00022957,0.00057222,0.00205752, -0.00048205,0.00053022,0.00082620,-0.00023493,0.00010587,-0.00281281,0 .00135897,-0.00307989,-0.16551646,-0.00141938,0.14996659,0.00043564,0. 00010507,0.00098807,0.00061402,-0.00059365,0.00206417,0.00023560,-0.00 044248,0.00082235,0.00248332,-0.00377222,0.00109116,-0.15650085,-0.025 86999,0.14989122,-0.00125949,0.00190897,0.00776531,-0.00007091,-0.0000 7731,-0.00005791,-0.00038952,0.00022443,-0.00077054,0.14981166,0.00073 972,0.00050414,0.00003867,-0.00032686,-0.00058612,-0.00064108,-0.00080 040,0.00096788,-0.00030738,0.02048689,0.00538352,-0.02553406,-0.023585 47,-0.07526958,0.02605509,-0.02618795,-0.00326079,0.03035126,0.0000294 1,-0.00007414,-0.00000465,0.00023769,0.00009322,0.00018661,0.03010038, 0.07870459,0.00049594,0.00028716,0.00105701,0.00088315,-0.00053141,0.0 0122825,0.00007021,-0.00043837,0.00079179,0.01824523,0.00304694,-0.017 36411,0.13976617,0.02700469,-0.24920139,0.00764312,0.00017793,-0.00497 696,-0.00018575,0.00011246,-0.00018942,-0.00082901,0.00019198,-0.00035 198,-0.16435543,-0.02755878,0.26553913,-0.02219914,-0.00245238,-0.0046 7425,0.00251800,0.00983901,0.00196909,0.00637213,-0.00680217,0.0021785 0,-0.00659648,-0.00137116,-0.01020812,0.00024240,0.01461892,0.00681628 ,-0.20935943,-0.05057205,0.17360659,-0.00014549,0.00016601,-0.00031676 ,0.00014364,0.00034742,0.00005057,0.00530468,-0.00114614,0.00240005,0. 22260390,0.00448819,-0.00024480,0.00208674,-0.00063821,-0.00150139,-0. 00058836,-0.00110946,0.00125588,-0.00014949,0.00155958,0.00194519,0.00 238271,-0.02957061,-0.00377003,0.02734421,-0.03452315,-0.07171035,0.02 061431,0.00013333,0.00001908,-0.00008833,-0.00000385,-0.00005410,-0.00 010138,-0.00259506,-0.00541407,0.00048620,0.03965877,0.07251749,-0.017 78653,-0.00173297,-0.00763298,0.00123988,0.00891059,0.00250983,0.00620 908,-0.00580034,0.00192783,-0.00738098,-0.00269240,-0.00859906,0.01057 983,0.01282124,-0.00569173,0.16147133,0.01670365,-0.18469056,-0.000262 16,0.00031719,0.00014065,0.00019567,-0.00002961,0.00041729,0.00443130, 0.00120018,0.00345837,-0.17151093,-0.03458969,0.20845076,-0.00724378,- 0.00810466,-0.01070114,0.00161790,0.00662282,0.00094619,0.00446022,-0. 00505726,0.00259136,0.00121913,-0.00455681,-0.00321065,0.00344794,0.00 335709,-0.00378703,-0.05412790,0.01775452,0.04337178,0.00082265,-0.000 30320,0.00093979,-0.00020593,0.00005588,-0.00001776,-0.00343711,0.0008 6918,-0.00306206,-0.00032691,0.02016576,0.01645994,0.05276860,0.002323 37,0.00119681,0.00328713,-0.00033186,-0.00141280,-0.00029175,-0.000977 63,0.00130944,-0.00020949,-0.00258744,-0.00435408,0.00458739,0.0059672 9,-0.02241242,-0.02931476,0.02607395,-0.23149898,-0.14794442,-0.000190 91,0.00104960,0.00006444,-0.00000950,-0.00009041,0.00008507,0.00099546 ,0.00106461,0.00113730,-0.00109994,0.00646764,0.00526365,-0.03007499,0 .24950802,-0.00292499,-0.00486794,-0.00757282,0.00100565,0.00325057,0. 00063279,0.00199644,-0.00262326,0.00092403,0.00184954,0.00054458,-0.00 187745,-0.00013304,0.01787776,0.01398957,0.04298217,-0.16269145,-0.192 53941,-0.00035288,0.00035840,0.00094969,-0.00020090,0.00002477,-0.0000 3813,-0.00303553,-0.00002449,-0.00049160,0.00092026,-0.01683048,-0.012 42763,-0.04148523,0.16417725,0.19895331,-0.19143221,-0.03152589,0.1627 8574,-0.01759768,-0.01355626,0.01537554,-0.00720841,0.00767880,-0.0054 2687,0.00340460,0.00280671,0.00740917,-0.00029275,-0.00908038,-0.00152 767,-0.00663941,0.00917364,-0.01597611,-0.00748834,-0.00368194,0.00865 732,0.00199544,-0.00497273,0.00360249,0.00040882,-0.00016687,0.0001484 9,0.00138864,0.00109303,-0.00322089,0.00007454,-0.00022660,-0.00037349 ,0.22242573,-0.04007890,-0.07765607,0.02401722,-0.02287651,0.00465759, 0.02577668,0.00346186,-0.00140874,0.00255281,-0.00181298,-0.00123132,- 0.00335921,0.00054852,0.00429817,0.00080285,0.00111559,-0.00432840,0.0 0704151,0.02032931,0.00791698,-0.02124812,-0.00357941,-0.00359326,-0.0 0184379,-0.00002858,0.00008814,-0.00007572,-0.00045840,0.00080073,-0.0 0023287,0.00017813,0.00010611,0.00003932,0.04248037,0.07077604,0.17732 942,0.03565561,-0.19667206,-0.00558066,-0.01486524,0.00372073,-0.00866 727,0.00630193,-0.00463319,0.00372335,0.00339784,0.00738257,-0.0010710 3,-0.00957066,-0.00047898,-0.00322287,0.00970918,-0.01910911,0.0076651 0,0.00333515,-0.00671553,0.00155338,-0.00261508,0.00494680,-0.00006504 ,-0.00036705,0.00000987,0.00013274,0.00022682,0.00138286,-0.00030856,0 .00001734,-0.00016641,-0.17060785,-0.03218807,0.21037037,-0.00258840,0 .00050651,0.00223727,0.01486426,0.02268836,0.00208587,-0.15334992,-0.1 5625812,0.01876659,-0.00720370,-0.00549813,-0.00395232,0.00021028,0.00 328638,0.00147732,0.00128371,-0.00286650,0.00174091,0.00025781,0.00066 785,0.00018079,-0.00059017,0.00016015,-0.00313046,-0.00005246,0.000055 03,-0.00019236,-0.00025311,0.00014198,-0.00020586,-0.00030271,0.000085 07,-0.00028611,-0.00003049,-0.00001956,0.00015582,0.15768095,0.0051243 7,-0.00263561,-0.00281959,-0.02369192,-0.02394322,0.00224340,-0.141844 76,-0.27415057,0.00213051,0.00341195,0.00168537,0.00310663,-0.00008504 ,-0.00179272,-0.00064674,-0.00062702,0.00169523,-0.00107506,-0.0009309 7,-0.00110804,-0.00018530,0.00131683,0.00096795,0.00117269,0.00009242, -0.00008000,-0.00001857,0.00020100,-0.00003753,0.00012780,0.00011635,- 0.00004488,0.00008153,0.00004949,0.00041663,-0.00014131,0.15571098,0.2 9591189,-0.00196175,-0.00543402,0.00018960,-0.00731087,-0.00067825,0.0 0409915,0.02213789,-0.00612264,-0.05063280,-0.00921059,-0.00829247,-0. 00811482,0.00005795,0.00625620,0.00241568,0.00316558,-0.00505229,0.003 71798,-0.00023432,-0.00078432,0.00093805,-0.00298979,0.00103969,-0.003 22777,-0.00001222,0.00006974,-0.00020221,-0.00070819,0.00012910,-0.000 50278,-0.00047312,0.00008777,-0.00028675,-0.00027648,-0.00077667,0.000 61464,-0.01678520,-0.00283578,0.04763577,-0.00833300,-0.00303065,-0.00 797811,-0.01089431,0.00989308,0.01573932,-0.18829879,-0.01989869,0.163 41824,-0.00750042,-0.00029204,-0.01840749,0.00136007,0.00901474,0.0025 0268,0.00266011,-0.00636469,0.00550812,-0.00002398,0.00009080,-0.00013 760,0.00306772,0.00168855,0.00497884,0.00042588,0.00000673,0.00019780, -0.00100383,0.00003546,-0.00101823,-0.00052453,0.00009136,-0.00021255, 0.00241327,-0.00012358,0.00078008,-0.01065448,0.00121544,0.01395900,0. 21581356,0.00230929,0.00185625,0.00170212,0.02562273,0.00296940,-0.027 54436,-0.01789195,-0.06591517,0.00553672,0.00166986,-0.00057851,0.0049 9229,-0.00029447,-0.00154507,-0.00100487,-0.00035693,0.00147178,-0.000 93779,-0.00000543,0.00008769,0.00056862,0.00126741,-0.00451035,-0.0032 7879,-0.00003888,-0.00010755,-0.00001152,0.00008191,-0.00009832,0.0000 2191,0.00015861,-0.00004482,0.00014170,-0.00070847,-0.00039836,0.00047 544,-0.01908660,0.00183847,0.02238413,0.00703200,0.06416486,-0.0097236 3,-0.00158634,-0.00675847,0.00822478,0.01575584,-0.00130900,0.17792566 ,-0.00880328,-0.21148138,-0.00409465,-0.00019693,-0.02203278,0.0006314 9,0.00950187,0.00370683,0.00301519,-0.00711674,0.00542046,0.00016635,- 0.00013578,0.00093537,0.00270412,-0.00210340,0.00477376,0.00000100,0.0 0031821,0.00018898,-0.00129194,0.00003241,-0.00101788,-0.00071323,0.00 013454,-0.00022208,0.00051025,-0.00099685,0.00039489,-0.00147526,-0.00 068076,0.00252289,-0.17576613,-0.00375336,0.22359199,0.00720534,0.0039 4712,0.00448718,0.00073509,-0.00978576,-0.00243031,-0.02100944,0.00788 317,-0.00236311,-0.20318411,-0.00441228,0.18196490,0.00229694,-0.01468 211,-0.00446657,-0.00567662,0.00684674,-0.00821368,-0.00026816,0.00016 716,-0.00070546,0.00006833,-0.00035849,-0.00010870,0.00535206,-0.00167 734,0.00180276,0.00044553,0.00048103,0.00085386,0.00072971,-0.00011967 ,0.00014442,-0.00090597,0.00060734,-0.00112120,-0.00016969,0.00002561, -0.00033193,0.00138344,0.00027285,0.00023095,0.21718553,-0.00313475,-0 .00131775,-0.00194001,0.00037411,0.00416662,0.00099213,0.00703932,-0.0 0348769,0.00111638,-0.01391245,-0.07053607,-0.00088338,0.02310012,0.01 013340,-0.01970610,0.00278925,-0.00162974,0.00304415,0.00000665,-0.000 04599,0.00022543,-0.00009951,0.00005990,-0.00008290,-0.00120104,-0.002 91391,-0.00399274,-0.00095565,-0.00031863,-0.00038219,-0.00069263,0.00 029425,0.00004199,0.00053258,-0.00042651,0.00052073,0.00004836,0.00012 569,0.00014406,0.00027894,0.00079111,-0.00051614,0.00971003,0.06236233 ,0.00663499,0.00313161,0.00366476,-0.00028580,-0.00863763,-0.00137988, -0.01631672,0.00745823,-0.00561459,0.16504985,0.00573140,-0.19197516,0 .02024129,-0.00783925,-0.02166425,-0.00605611,0.00765473,-0.00592886,- 0.00023474,0.00013644,-0.00047728,0.00015666,-0.00019266,0.00037908,0. 00409519,-0.00511126,0.00089298,0.00047417,-0.00099399,0.00228290,-0.0 0037454,0.00005649,-0.00002488,-0.00085659,0.00048103,-0.00078754,-0.0 0034015,-0.00026595,0.00005489,-0.00333025,0.00058783,0.00140340,-0.17 487879,-0.00101746,0.22402255,0.00520471,0.00266074,0.00429879,0.00037 915,-0.00658449,-0.00202701,-0.00546614,0.01302586,-0.00608759,-0.0728 4198,-0.07921278,0.04383955,0.00111120,-0.00660323,-0.00208986,0.00235 450,0.00469759,-0.00200199,-0.00029879,0.00014712,-0.00046316,-0.00020 115,-0.00001500,-0.00004965,-0.00336135,0.00136601,-0.00302831,0.00086 546,0.00068320,-0.00005531,0.00102816,0.00008200,0.00010624,-0.0005157 7,0.00025681,-0.00069541,0.00089812,-0.00008473,0.00097403,0.00010928, -0.00003192,-0.00034494,-0.00418798,-0.02388333,0.00602154,0.07492257, -0.00087422,-0.00033119,-0.00092667,-0.00017622,0.00129564,0.00040803, -0.00006794,-0.00317204,0.00092191,-0.08717373,-0.32302108,0.07168528, -0.00861650,-0.01817676,0.01401025,0.00060919,-0.00301471,-0.00438382, 0.00009519,-0.00005801,0.00011737,0.00011963,-0.00005221,-0.00008160,0 .00119247,0.00090006,0.00018247,-0.00005514,0.00014319,0.00009386,-0.0 0048879,-0.00113809,0.00049974,0.00010450,-0.00001773,0.00010736,0.000 37825,0.00115134,-0.00013427,0.00036256,0.00001860,0.00014671,0.001094 58,0.00274298,-0.00117955,0.09349615,0.34273002,0.00245789,0.00171502, 0.00182340,0.00036810,-0.00336412,-0.00084156,-0.00217355,0.00800788,- 0.00499497,0.04254141,0.08659042,-0.08227023,-0.00824193,-0.03295849,0 .01208576,0.00236715,-0.00122354,-0.00437420,-0.00028279,0.00008983,-0 .00027755,-0.00017452,0.00000744,-0.00008131,-0.00285310,0.00132902,-0 .00038870,0.00016195,0.00003922,-0.00000787,-0.00017574,-0.00113796,0. 00019775,-0.00022306,0.00000988,-0.00025991,-0.00027685,-0.00019351,0. 00077849,-0.00023373,0.00011992,-0.00011699,0.00513569,0.02243606,-0.0 0484811,-0.03839694,-0.08146707,0.08357601||-0.00010132,-0.00000648,0. 00008305,-0.00003100,0.00011361,-0.00019146,0.00006267,-0.00010889,0.0 0014678,-0.00017186,-0.00003580,-0.00008071,0.00021642,0.00003650,0.00 004853,-0.00008293,-0.00001221,0.00010089,-0.00002761,0.00001847,-0.00 006322,0.00008662,-0.00002182,0.00006047,-0.00006262,0.00002469,-0.000 08429,-0.00000492,-0.00000474,-0.00002038,0.00006531,-0.00001049,0.000 02691,0.00001785,-0.00001183,0.00000171,-0.00003058,0.00001949,-0.0000 5283,-0.00001043,0.00000800,-0.00001728,0.00001870,-0.00000108,0.00001 097,0.00005568,-0.00000740,0.00003084|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:16:19 2016.