Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4208. 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-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix. chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18512 2.69137 -0.71854 C -1.16145 1.35994 -0.78889 C -0.61185 0.44296 0.26923 C 0.51524 -0.25006 -0.53462 C 0.34595 0.43308 -1.86398 C 1.26837 1.18278 -2.46838 H -1.59117 3.30116 -1.52136 H -1.55599 0.8703 -1.68151 H -0.62435 0.29745 -2.34597 H 2.24945 1.34816 -2.02675 H 1.08325 1.65672 -3.42877 H -0.80234 3.22464 0.14979 H -1.35254 -0.28471 0.63156 H -0.23967 0.9793 1.15203 H 1.50989 -0.09646 -0.09577 H 0.35934 -1.33731 -0.58937 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.43964 -0.52206 -0.50316 C 3.27035 0.16107 -1.83252 C 4.19277 0.91078 -2.43692 C 1.73928 2.41937 -0.68708 C 1.76295 1.08794 -0.75743 C 2.31255 0.17096 0.30069 H 3.28374 -1.60931 -0.55791 H 2.30005 0.02545 -2.31451 H 1.36841 0.5983 -1.65005 H 2.68472 0.7073 1.18349 H 1.57186 -0.55672 0.66302 H 4.43429 -0.36846 -0.06431 H 4.00765 1.38471 -3.39731 H 5.17384 1.07616 -1.99529 H 2.12206 2.95264 0.18125 H 1.33323 3.02916 -1.4899 Iteration 1 RMS(Cart)= 0.09453178 RMS(Int)= 0.90995146 Iteration 2 RMS(Cart)= 0.05307761 RMS(Int)= 0.90420701 Iteration 3 RMS(Cart)= 0.04851396 RMS(Int)= 0.90235114 Iteration 4 RMS(Cart)= 0.04421018 RMS(Int)= 0.90313918 Iteration 5 RMS(Cart)= 0.03927080 RMS(Int)= 0.90590793 Iteration 6 RMS(Cart)= 0.03523734 RMS(Int)= 0.91004633 Iteration 7 RMS(Cart)= 0.03336422 RMS(Int)= 0.91341732 Iteration 8 RMS(Cart)= 0.01851119 RMS(Int)= 0.91571783 Iteration 9 RMS(Cart)= 0.00223976 RMS(Int)= 0.91663830 Iteration 10 RMS(Cart)= 0.00095690 RMS(Int)= 0.91699206 Iteration 11 RMS(Cart)= 0.00047341 RMS(Int)= 0.91713345 Iteration 12 RMS(Cart)= 0.00026455 RMS(Int)= 0.91719378 Iteration 13 RMS(Cart)= 0.00015937 RMS(Int)= 0.91722167 Iteration 14 RMS(Cart)= 0.00009932 RMS(Int)= 0.91723571 Iteration 15 RMS(Cart)= 0.00006273 RMS(Int)= 0.91724334 Iteration 16 RMS(Cart)= 0.00003982 RMS(Int)= 0.91724772 Iteration 17 RMS(Cart)= 0.00002533 RMS(Int)= 0.91725035 Iteration 18 RMS(Cart)= 0.00001612 RMS(Int)= 0.91725196 Iteration 19 RMS(Cart)= 0.00001026 RMS(Int)= 0.91725297 Iteration 20 RMS(Cart)= 0.00000654 RMS(Int)= 0.91725361 Iteration 21 RMS(Cart)= 0.00000416 RMS(Int)= 0.91725401 Iteration 22 RMS(Cart)= 0.00000265 RMS(Int)= 0.91725426 Iteration 23 RMS(Cart)= 0.00000169 RMS(Int)= 0.91725442 Iteration 24 RMS(Cart)= 0.00000107 RMS(Int)= 0.91725453 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91725459 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91725463 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91725466 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91725468 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91725469 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91725469 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91725470 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91725470 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91725470 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91725470 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6750 0.1613 0.1550 0.9612 2 6.3685 4.6835 -1.7215 -1.6850 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1555 0.9644 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6106 1.7215 1.6850 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0748 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1555 0.9644 11 2.0748 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5199 2.6750 0.1613 0.1550 0.9612 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0618 1.3983 0.3417 0.3364 0.9845 18 2.1269 2.1216 -0.0782 -0.0053 0.0677 19 2.1235 2.0947 -0.0751 -0.0288 0.3829 20 1.7109 1.7311 0.1169 0.0202 0.1728 21 1.9579 1.8699 0.0064 -0.0880 22 2.0328 2.0221 -0.0857 -0.0108 0.1258 23 2.1871 2.1883 0.0000 0.0012 24 2.0765 2.0480 -0.0286 -0.0285 0.9980 25 2.0194 2.0468 0.0286 0.0274 0.9593 26 1.7453 1.4128 -0.3417 -0.3325 0.9730 27 1.9704 2.0942 0.0782 0.1238 1.5825 28 1.9732 2.0677 0.0751 0.0944 1.2572 29 1.9447 1.8973 -0.1169 -0.0473 0.4047 30 1.9707 2.0466 -0.0064 0.0758 31 1.8615 1.8986 0.0857 0.0371 0.4330 32 1.7453 1.4128 -0.3417 -0.3325 0.9730 33 1.9707 2.0466 -0.0064 0.0758 34 1.9447 1.8973 -0.1169 -0.0473 0.4047 35 1.9732 2.0677 0.0751 0.0944 1.2572 36 1.9704 2.0942 0.0782 0.1238 1.5825 37 1.8615 1.8986 0.0857 0.0371 0.4330 38 2.1871 2.1883 0.0000 0.0012 39 2.0194 2.0468 0.0286 0.0274 0.9593 40 2.0765 2.0480 -0.0286 -0.0285 0.9980 41 1.0618 1.3983 0.3417 0.3364 0.9845 42 1.9579 1.8699 0.0064 -0.0880 43 1.7109 1.7311 0.1169 0.0202 0.1728 44 2.1235 2.0947 -0.0751 -0.0288 0.3829 45 2.1269 2.1216 -0.0782 -0.0053 0.0677 46 2.0328 2.0221 -0.0857 -0.0108 0.1258 47 1.7230 1.8961 0.1751 0.1732 0.9891 48 -1.4050 -1.2417 0.1749 0.1633 0.9340 49 3.1346 -2.7331 -2.6383 -5.8676 2.2240 50 0.0066 0.4123 0.5031 0.4057 0.8064 51 -0.0123 0.0781 -0.0073 0.0904 52 -3.1402 -3.0597 3.1341 0.0806 0.0257 53 0.0000 0.0000 0.0000 0.0000 54 -2.0062 -2.0688 -0.0478 -0.0626 1.3114 55 2.1315 2.1059 -0.0223 -0.0256 1.1479 56 -2.1315 -2.1059 0.0223 0.0256 1.1479 57 2.1455 2.1084 -0.0255 -0.0371 1.4541 58 0.0000 0.0000 0.0000 0.0000 59 2.0062 2.0688 0.0478 0.0626 1.3114 60 0.0000 0.0000 0.0000 0.0000 61 -2.1455 -2.1084 0.0255 0.0371 1.4541 62 -2.0731 -1.9032 0.1751 0.1699 0.9704 63 2.1420 2.5222 -2.6383 0.3801 -0.1441 64 0.0268 0.1245 -0.0073 0.0977 65 1.0553 1.2346 0.1749 0.1793 1.0254 66 -1.0128 -0.6233 0.5031 0.3896 0.7743 67 -3.1280 -3.0209 3.1341 0.1071 0.0342 68 0.0000 0.0000 0.0000 0.0000 69 2.1017 2.0498 -0.0478 -0.0519 1.0859 70 -2.0870 -2.0719 -0.0223 0.0150 -0.6753 71 2.0870 2.0719 0.0223 -0.0150 -0.6753 72 -2.0945 -2.1614 -0.0255 -0.0669 2.6228 73 0.0000 0.0000 0.0000 0.0000 74 -2.1017 -2.0498 0.0478 0.0519 1.0859 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1614 0.0255 0.0669 2.6228 77 2.0731 1.9032 -0.1751 -0.1699 0.9704 78 -1.0553 -1.2346 -0.1749 -0.1793 1.0254 79 -0.0268 -0.1245 0.0073 -0.0977 80 3.1280 3.0209 -3.1341 -0.1071 0.0342 81 -2.1420 -2.5222 2.6383 -0.3801 -0.1441 82 1.0128 0.6233 -0.5031 -0.3896 0.7743 83 -1.7230 -1.8961 -0.1751 -0.1732 0.9891 84 0.0123 -0.0781 0.0073 -0.0904 85 -3.1346 2.7331 2.6383 5.8676 2.2240 86 1.4050 1.2417 -0.1749 -0.1633 0.9340 87 3.1402 3.0597 -3.1341 -0.0806 0.0257 88 -0.0066 -0.4123 -0.5031 -0.4057 0.8064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4155 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4784 3.3701 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4398 1.5482 3.3701 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4155 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1157 60.8391 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5564 121.86 112.8958 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0186 121.6669 113.058 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1824 98.0253 111.4203 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.1355 112.1781 112.9152 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8552 116.4725 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3809 125.3137 125.3137 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3443 118.9773 115.7047 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2744 115.7047 118.9773 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.9481 100.0 60.8391 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9887 112.8958 121.86 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4696 113.058 121.6669 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7095 111.4203 98.0253 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.2596 112.9152 112.1781 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7814 106.6559 116.4725 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.9481 100.0 60.8391 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.2596 112.9152 112.1781 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7095 111.4203 98.0253 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4696 113.058 121.6669 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9887 112.8958 121.86 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7814 106.6559 116.4725 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3809 125.3137 125.3137 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2744 115.7047 118.9773 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3443 118.9773 115.7047 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1157 60.8391 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.1355 112.1781 112.9152 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1824 98.0253 111.4203 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0186 121.6669 113.058 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5564 121.86 112.8958 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8552 116.4725 106.6559 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.6397 98.7188 118.7795 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.1414 -80.4995 -60.4616 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.5947 179.5965 -122.7293 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.6242 0.3782 58.0297 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.474 -0.7041 -1.5361 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.307 -179.9225 179.2229 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5343 -114.9449 -120.4189 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6606 122.1248 119.5738 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6606 -122.1248 -119.5738 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.805 122.9304 120.0072 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5343 114.9449 120.4189 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.805 -122.9304 -120.0072 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.0465 -118.7795 -98.7188 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.5092 122.7293 -179.5965 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.1347 1.5361 0.7041 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.7348 60.4616 80.4995 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.7096 -58.0297 -0.3782 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0841 -179.2229 179.9225 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4468 120.4189 114.9449 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7126 -119.5738 -122.1248 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7126 119.5738 122.1248 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.8406 -120.0072 -122.9304 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4468 -120.4189 -114.9449 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.8406 120.0072 122.9304 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.0465 118.7795 98.7188 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.7348 -60.4616 -80.4995 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.1346 -1.5361 -0.7041 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.0841 179.2229 -179.9225 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.5092 -122.7293 179.5965 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.7096 58.0297 0.3782 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.6397 -98.7188 -118.7795 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.474 0.7041 1.5361 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.5947 -179.5965 122.7293 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.1414 80.4995 60.4616 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.307 179.9225 -179.2229 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.6242 -0.3782 -58.0297 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 -0.803165 2.616425 -0.977034 2 6 0 -1.131195 1.260674 -0.736111 3 6 0 -0.971299 0.582685 0.503435 4 6 0 0.804953 -0.509490 -0.763395 5 6 0 0.319336 0.368776 -1.770636 6 6 0 1.001165 1.506984 -2.263890 7 1 0 -1.271349 3.183298 -1.786196 8 1 0 -1.537376 0.686846 -1.571529 9 1 0 -0.661888 0.148528 -2.195931 10 1 0 1.950650 1.812384 -1.816242 11 1 0 0.787011 1.917661 -3.254227 12 1 0 -0.322678 3.210200 -0.194894 13 1 0 -1.698838 -0.173379 0.810580 14 1 0 -0.675855 1.163863 1.381002 15 1 0 1.829481 -0.376609 -0.405814 16 1 0 0.588042 -1.579528 -0.820433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415524 0.000000 3 C 2.521141 1.421868 0.000000 4 C 3.521793 2.623527 2.439831 0.000000 5 C 2.634718 1.992426 2.623527 1.421868 0.000000 6 C 2.478399 2.634718 3.521793 2.521141 1.415524 7 H 1.093291 2.195178 3.477877 4.358192 3.232964 8 H 2.148434 1.091872 2.153316 2.751510 1.894252 9 H 2.756118 1.894252 2.751510 2.153316 1.091872 10 H 2.989021 3.311923 3.928211 2.795033 2.178823 11 H 2.864008 3.232964 4.358192 3.477877 2.195178 12 H 1.093243 2.178823 2.795033 3.928211 3.311923 13 H 3.432317 2.184257 1.093291 2.976464 3.321089 14 H 2.772449 2.167689 1.093243 3.096989 3.399322 15 H 4.026830 3.399322 3.096989 1.093243 2.167689 16 H 4.423347 3.321089 2.976464 1.093291 2.184257 6 7 8 9 10 6 C 0.000000 7 H 2.864008 0.000000 8 H 2.756117 2.519748 0.000000 9 H 2.148434 3.122364 1.202557 0.000000 10 H 1.093243 3.501655 3.673289 3.120566 0.000000 11 H 1.093291 2.827331 3.122364 2.519748 1.852820 12 H 2.989021 1.852820 3.120566 3.673289 3.122608 13 H 4.423347 4.265358 2.537814 3.196561 4.915507 14 H 4.026830 3.803140 3.112428 3.718273 4.188254 15 H 2.772449 4.918693 3.718273 3.112428 2.606852 16 H 3.432317 5.203321 3.196561 2.537814 3.788589 11 12 13 14 15 11 H 0.000000 12 H 3.501655 0.000000 13 H 5.203321 3.788589 0.000000 14 H 4.918693 2.606852 1.777665 0.000000 15 H 3.803140 4.188254 3.737639 3.441289 0.000000 16 H 4.265358 4.915507 3.141222 3.737639 1.777665 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 0.717886 1.047945 1.239200 2 6 0 -0.373038 0.179295 0.996213 3 6 0 -0.373038 -1.224866 1.219915 4 6 0 -0.373038 -1.224866 -1.219915 5 6 0 -0.373038 0.179295 -0.996213 6 6 0 0.717886 1.047945 -1.239200 7 1 0 0.570141 2.117065 1.413666 8 1 0 -1.289172 0.623040 0.601279 9 1 0 -1.289172 0.623040 -0.601279 10 1 0 1.679998 0.640799 -1.561304 11 1 0 0.570141 2.117065 -1.413666 12 1 0 1.679998 0.640799 1.561304 13 1 0 -1.281229 -1.722345 1.570611 14 1 0 0.489401 -1.672805 1.720645 15 1 0 0.489401 -1.672805 -1.720645 16 1 0 -1.281229 -1.722345 -1.570611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2853611 3.7847655 2.3139841 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 226.4856861779 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= 5.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.410299959 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17946 -11.17863 -11.17850 -11.17781 -11.17585 Alpha occ. eigenvalues -- -11.17497 -1.10942 -1.01583 -0.92379 -0.87937 Alpha occ. eigenvalues -- -0.82618 -0.71027 -0.66484 -0.60731 -0.60330 Alpha occ. eigenvalues -- -0.56710 -0.54290 -0.53086 -0.51118 -0.48703 Alpha occ. eigenvalues -- -0.43956 -0.26544 -0.25435 Alpha virt. eigenvalues -- 0.09257 0.11018 0.23604 0.29131 0.30381 Alpha virt. eigenvalues -- 0.31688 0.34753 0.34807 0.35528 0.35720 Alpha virt. eigenvalues -- 0.36959 0.39215 0.49037 0.50378 0.54016 Alpha virt. eigenvalues -- 0.58151 0.62255 0.83012 0.86550 0.94675 Alpha virt. eigenvalues -- 0.97170 0.97920 1.02596 1.02815 1.03998 Alpha virt. eigenvalues -- 1.05766 1.05974 1.10854 1.15403 1.21370 Alpha virt. eigenvalues -- 1.21383 1.25341 1.27502 1.30744 1.30976 Alpha virt. eigenvalues -- 1.34693 1.34782 1.35560 1.36016 1.37075 Alpha virt. eigenvalues -- 1.43252 1.45712 1.59776 1.62269 1.67184 Alpha virt. eigenvalues -- 1.77096 1.82327 2.06197 2.10938 2.31480 Alpha virt. eigenvalues -- 2.94785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270870 0.495332 -0.070582 -0.003579 -0.056008 -0.005523 2 C 0.495332 5.862280 0.432486 -0.054137 -0.507013 -0.056008 3 C -0.070582 0.432486 5.248901 0.074785 -0.054137 -0.003579 4 C -0.003579 -0.054137 0.074785 5.248901 0.432486 -0.070582 5 C -0.056008 -0.507013 -0.054137 0.432486 5.862280 0.495332 6 C -0.005523 -0.056008 -0.003579 -0.070582 0.495332 5.270870 7 H 0.389408 -0.047078 0.001754 -0.000027 0.000848 -0.000639 8 H -0.045563 0.423929 -0.045179 0.003039 -0.054991 0.001775 9 H 0.001775 -0.054991 0.003039 -0.045179 0.423929 -0.045563 10 H -0.000893 0.000979 0.000132 0.000590 -0.051651 0.393114 11 H -0.000639 0.000848 -0.000027 0.001754 -0.047078 0.389408 12 H 0.393114 -0.051651 0.000590 0.000132 0.000979 -0.000893 13 H 0.002006 -0.047782 0.387854 -0.001722 0.000584 -0.000011 14 H -0.000223 -0.052835 0.391215 -0.000146 0.001126 0.000103 15 H 0.000103 0.001126 -0.000146 0.391215 -0.052835 -0.000223 16 H -0.000011 0.000584 -0.001722 0.387854 -0.047782 0.002006 7 8 9 10 11 12 1 C 0.389408 -0.045563 0.001775 -0.000893 -0.000639 0.393114 2 C -0.047078 0.423929 -0.054991 0.000979 0.000848 -0.051651 3 C 0.001754 -0.045179 0.003039 0.000132 -0.000027 0.000590 4 C -0.000027 0.003039 -0.045179 0.000590 0.001754 0.000132 5 C 0.000848 -0.054991 0.423929 -0.051651 -0.047078 0.000979 6 C -0.000639 0.001775 -0.045563 0.393114 0.389408 -0.000893 7 H 0.463185 -0.000763 0.000118 0.000005 -0.000067 -0.022388 8 H -0.000763 0.506245 -0.031030 -0.000099 0.000118 0.001985 9 H 0.000118 -0.031030 0.506245 0.001985 -0.000763 -0.000099 10 H 0.000005 -0.000099 0.001985 0.466364 -0.022388 -0.000165 11 H -0.000067 0.000118 -0.000763 -0.022388 0.463185 0.000005 12 H -0.022388 0.001985 -0.000099 -0.000165 0.000005 0.466364 13 H -0.000049 -0.002147 0.000158 0.000001 0.000000 -0.000010 14 H 0.000027 0.002261 -0.000119 -0.000015 0.000001 0.001589 15 H 0.000001 -0.000119 0.002261 0.001589 0.000027 -0.000015 16 H 0.000000 0.000158 -0.002147 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002006 -0.000223 0.000103 -0.000011 2 C -0.047782 -0.052835 0.001126 0.000584 3 C 0.387854 0.391215 -0.000146 -0.001722 4 C -0.001722 -0.000146 0.391215 0.387854 5 C 0.000584 0.001126 -0.052835 -0.047782 6 C -0.000011 0.000103 -0.000223 0.002006 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002147 0.002261 -0.000119 0.000158 9 H 0.000158 -0.000119 0.002261 -0.002147 10 H 0.000001 -0.000015 0.001589 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001589 -0.000015 0.000001 13 H 0.482636 -0.032497 0.000011 -0.000108 14 H -0.032497 0.486182 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486182 -0.032497 16 H -0.000108 0.000011 -0.032497 0.482636 Mulliken charges: 1 1 C -0.369585 2 C -0.346068 3 C -0.365384 4 C -0.365384 5 C -0.346068 6 C -0.369585 7 H 0.215662 8 H 0.240379 9 H 0.240379 10 H 0.210461 11 H 0.215662 12 H 0.210461 13 H 0.211077 14 H 0.203458 15 H 0.203458 16 H 0.211077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056538 2 C -0.105689 3 C 0.049151 4 C 0.049151 5 C -0.105689 6 C 0.056538 Electronic spatial extent (au): = 605.4940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1838 Y= 0.4993 Z= 0.0000 Tot= 0.5321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7885 YY= -37.4139 ZZ= -42.7400 XY= 0.2125 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1923 YY= 1.5669 ZZ= -3.7592 XY= 0.2125 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2837 YYY= 6.6281 ZZZ= 0.0000 XYY= -0.6205 XXY= -1.1555 XXZ= 0.0000 XZZ= 4.6627 YZZ= -5.6295 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.1171 YYYY= -291.8445 ZZZZ= -427.5276 XXXY= -48.6723 XXXZ= 0.0000 YYYX= -46.4681 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1389 XXZZ= -82.8704 YYZZ= -100.8024 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3214 N-N= 2.264856861779D+02 E-N=-9.906127657207D+02 KE= 2.308287082078D+02 Symmetry A' KE= 1.149082469993D+02 Symmetry A" KE= 1.159204612086D+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 -0.024616427 -0.041776114 0.025636157 2 6 -0.104641039 0.102059947 0.081524307 3 6 -0.008457198 0.021946168 -0.014283553 4 6 0.004013341 0.014278323 -0.023177596 5 6 0.134437530 -0.044943910 -0.088987572 6 6 -0.006369992 -0.052995423 0.012622719 7 1 0.014208759 -0.014030834 0.002844044 8 1 -0.045015592 0.041173872 0.050255377 9 1 0.067533192 -0.028029761 -0.030014907 10 1 -0.013356509 -0.004677890 -0.003422752 11 1 -0.007847991 -0.000468651 0.018575014 12 1 -0.004834840 -0.009917667 -0.009500444 13 1 0.016647057 -0.004520820 -0.017134611 14 1 0.009790399 -0.004597545 -0.014558088 15 1 -0.014590585 0.010393755 0.002830536 16 1 -0.016900104 0.016106550 0.006791371 ------------------------------------------------------------------- Cartesian Forces: Max 0.134437530 RMS 0.040601729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113228547 RMS 0.036939837 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 --- 0.00732 0.01762 0.01841 0.01841 0.03168 Eigenvalues --- 0.03228 0.03667 0.03838 0.04851 0.04867 Eigenvalues --- 0.05063 0.05081 0.05172 0.05971 0.07414 Eigenvalues --- 0.07461 0.07723 0.08239 0.08399 0.08844 Eigenvalues --- 0.08849 0.10056 0.10227 0.12589 0.15996 Eigenvalues --- 0.16000 0.17476 0.21942 0.34433 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38118 0.40757 Eigenvalues --- 0.41720 0.428911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D30 D26 D11 1 0.23044 0.22316 0.22223 0.22223 0.22143 D15 D12 D27 D28 D23 1 0.22143 0.21969 0.21401 0.20118 0.20118 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05459 -0.05459 0.01900 0.05081 2 R2 -0.58256 0.58256 0.00000 0.01762 3 R3 0.00412 -0.00412 0.00000 0.01841 4 R4 0.00302 -0.00302 0.03498 0.01841 5 R5 -0.05459 0.05459 -0.07008 0.03168 6 R6 0.00000 0.00000 0.00000 0.03228 7 R7 0.58256 -0.58256 0.00000 0.03667 8 R8 -0.00412 0.00412 0.07108 0.03838 9 R9 -0.00302 0.00302 0.00200 0.04851 10 R10 -0.05459 0.05459 0.00000 0.04867 11 R11 -0.00302 0.00302 0.00000 0.05063 12 R12 -0.00412 0.00412 0.00000 0.00732 13 R13 0.05459 -0.05459 -0.00609 0.05172 14 R14 0.00000 0.00000 -0.00137 0.05971 15 R15 0.00302 -0.00302 0.00000 0.07414 16 R16 0.00412 -0.00412 -0.01013 0.07461 17 A1 0.11370 -0.11370 -0.01354 0.07723 18 A2 -0.01396 0.01396 0.00000 0.08239 19 A3 -0.01320 0.01320 0.00074 0.08399 20 A4 0.03505 -0.03505 0.00000 0.08844 21 A5 -0.00620 0.00620 0.00088 0.08849 22 A6 -0.01874 0.01874 0.00000 0.10056 23 A7 0.00038 -0.00038 -0.08392 0.10227 24 A8 -0.00981 0.00981 0.00000 0.12589 25 A9 0.00943 -0.00943 0.00087 0.15996 26 A10 -0.11339 0.11339 0.00000 0.16000 27 A11 0.03642 -0.03642 0.00000 0.17476 28 A12 0.03429 -0.03429 0.06650 0.21942 29 A13 -0.03823 0.03823 -0.00161 0.34433 30 A14 0.00354 -0.00354 0.00000 0.34435 31 A15 0.03159 -0.03159 -0.01411 0.34435 32 A16 -0.11339 0.11339 0.00000 0.34435 33 A17 0.00354 -0.00354 0.00104 0.34440 34 A18 -0.03823 0.03823 0.00000 0.34441 35 A19 0.03429 -0.03429 -0.01290 0.34441 36 A20 0.03642 -0.03642 0.00000 0.34441 37 A21 0.03159 -0.03159 -0.01675 0.34597 38 A22 0.00038 -0.00038 -0.02566 0.34597 39 A23 0.00943 -0.00943 0.00000 0.38118 40 A24 -0.00981 0.00981 0.00000 0.40757 41 A25 0.11370 -0.11370 -0.01948 0.41720 42 A26 -0.00620 0.00620 -0.07252 0.42891 43 A27 0.03505 -0.03505 0.000001000.00000 44 A28 -0.01320 0.01320 0.000001000.00000 45 A29 -0.01396 0.01396 0.000001000.00000 46 A30 -0.01874 0.01874 0.000001000.00000 47 D1 0.05539 -0.05539 0.000001000.00000 48 D2 0.05508 -0.05508 0.000001000.00000 49 D3 0.16690 -0.16690 0.000001000.00000 50 D4 0.16659 -0.16659 0.000001000.00000 51 D5 -0.00065 0.00065 0.000001000.00000 52 D6 -0.00096 0.00096 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01550 0.01550 0.000001000.00000 55 D9 -0.00834 0.00834 0.000001000.00000 56 D10 0.00834 -0.00834 0.000001000.00000 57 D11 -0.00716 0.00716 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01550 -0.01550 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00716 -0.00716 0.000001000.00000 62 D16 0.05559 -0.05559 0.000001000.00000 63 D17 0.16248 -0.16248 0.000001000.00000 64 D18 0.00305 -0.00305 0.000001000.00000 65 D19 0.05586 -0.05586 0.000001000.00000 66 D20 0.16275 -0.16275 0.000001000.00000 67 D21 0.00332 -0.00332 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01745 0.01745 0.000001000.00000 70 D24 -0.00442 0.00442 0.000001000.00000 71 D25 0.00442 -0.00442 0.000001000.00000 72 D26 -0.01303 0.01303 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01745 -0.01745 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01303 -0.01303 0.000001000.00000 77 D31 -0.05559 0.05559 0.000001000.00000 78 D32 -0.05586 0.05586 0.000001000.00000 79 D33 -0.00305 0.00305 0.000001000.00000 80 D34 -0.00332 0.00332 0.000001000.00000 81 D35 -0.16248 0.16248 0.000001000.00000 82 D36 -0.16275 0.16275 0.000001000.00000 83 D37 -0.05539 0.05539 0.000001000.00000 84 D38 0.00065 -0.00065 0.000001000.00000 85 D39 -0.16690 0.16690 0.000001000.00000 86 D40 -0.05508 0.05508 0.000001000.00000 87 D41 0.00096 -0.00096 0.000001000.00000 88 D42 -0.16659 0.16659 0.000001000.00000 RFO step: Lambda0=5.713282994D-02 Lambda=-1.27596298D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03530733 RMS(Int)= 0.00317612 Iteration 2 RMS(Cart)= 0.00445876 RMS(Int)= 0.00025423 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025422 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67495 -0.08915 0.00000 0.00959 0.00960 2.68455 R2 4.68350 0.11323 0.00000 -0.16184 -0.16192 4.52158 R3 2.06602 -0.01546 0.00000 -0.00044 -0.00044 2.06558 R4 2.06593 -0.01431 0.00000 -0.00068 -0.00068 2.06525 R5 2.68694 -0.05811 0.00000 -0.02450 -0.02452 2.66242 R6 2.06334 -0.04334 0.00000 -0.00515 -0.00515 2.05819 R7 4.61061 0.08858 0.00000 0.23021 0.23028 4.84090 R8 2.06602 -0.01277 0.00000 -0.00292 -0.00292 2.06310 R9 2.06593 -0.01148 0.00000 -0.00239 -0.00239 2.06354 R10 2.68694 -0.05811 0.00000 -0.02450 -0.02452 2.66242 R11 2.06593 -0.01148 0.00000 -0.00239 -0.00239 2.06354 R12 2.06602 -0.01277 0.00000 -0.00292 -0.00292 2.06310 R13 2.67495 -0.08915 0.00000 0.00959 0.00960 2.68455 R14 2.06334 -0.04334 0.00000 -0.00515 -0.00515 2.05819 R15 2.06593 -0.01431 0.00000 -0.00068 -0.00068 2.06525 R16 2.06602 -0.01546 0.00000 -0.00044 -0.00044 2.06558 A1 1.39828 0.04265 0.00000 0.04989 0.04978 1.44806 A2 2.12156 -0.00342 0.00000 -0.00579 -0.00693 2.11463 A3 2.09472 -0.00636 0.00000 -0.00561 -0.00580 2.08892 A4 1.73106 0.01535 0.00000 0.01577 0.01611 1.74717 A5 1.86987 -0.05335 0.00000 -0.01420 -0.01421 1.85565 A6 2.02205 0.00762 0.00000 -0.00529 -0.00555 2.01650 A7 2.18831 0.06115 0.00000 0.00852 0.00853 2.19684 A8 2.04804 -0.03135 0.00000 -0.00770 -0.00771 2.04033 A9 2.04683 -0.02987 0.00000 -0.00084 -0.00086 2.04597 A10 1.41281 0.04932 0.00000 -0.02640 -0.02647 1.38634 A11 2.09420 -0.00994 0.00000 0.01051 0.01006 2.10426 A12 2.06768 -0.01353 0.00000 0.00884 0.00837 2.07606 A13 1.89734 0.01105 0.00000 -0.01066 -0.01055 1.88679 A14 2.04657 -0.05701 0.00000 -0.01201 -0.01186 2.03471 A15 1.89859 0.01849 0.00000 0.01413 0.01379 1.91239 A16 1.41281 0.04932 0.00000 -0.02640 -0.02647 1.38634 A17 2.04657 -0.05701 0.00000 -0.01201 -0.01186 2.03471 A18 1.89734 0.01105 0.00000 -0.01066 -0.01055 1.88679 A19 2.06768 -0.01353 0.00000 0.00884 0.00837 2.07606 A20 2.09420 -0.00994 0.00000 0.01051 0.01006 2.10426 A21 1.89859 0.01849 0.00000 0.01413 0.01379 1.91239 A22 2.18831 0.06115 0.00000 0.00852 0.00853 2.19684 A23 2.04683 -0.02987 0.00000 -0.00084 -0.00086 2.04597 A24 2.04804 -0.03135 0.00000 -0.00770 -0.00771 2.04033 A25 1.39828 0.04265 0.00000 0.04989 0.04978 1.44806 A26 1.86987 -0.05335 0.00000 -0.01420 -0.01421 1.85565 A27 1.73106 0.01535 0.00000 0.01577 0.01611 1.74717 A28 2.09472 -0.00636 0.00000 -0.00561 -0.00580 2.08892 A29 2.12156 -0.00342 0.00000 -0.00579 -0.00693 2.11463 A30 2.02205 0.00762 0.00000 -0.00529 -0.00555 2.01650 D1 1.89612 -0.07257 0.00000 -0.00246 -0.00251 1.89361 D2 -1.24165 -0.04874 0.00000 0.00448 0.00444 -1.23721 D3 -2.73309 -0.02837 0.00000 0.04688 0.04671 -2.68638 D4 0.41232 -0.00454 0.00000 0.05382 0.05365 0.46598 D5 0.07809 -0.03468 0.00000 -0.01378 -0.01375 0.06434 D6 -3.05969 -0.01084 0.00000 -0.00684 -0.00680 -3.06649 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06881 -0.00591 0.00000 -0.00734 -0.00702 -2.07583 D9 2.10593 -0.00151 0.00000 -0.00336 -0.00276 2.10316 D10 -2.10593 0.00151 0.00000 0.00336 0.00276 -2.10316 D11 2.10845 -0.00439 0.00000 -0.00398 -0.00425 2.10419 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06881 0.00591 0.00000 0.00734 0.00702 2.07583 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10845 0.00439 0.00000 0.00398 0.00425 -2.10419 D16 -1.90322 0.06967 0.00000 0.03977 0.03967 -1.86355 D17 2.52216 0.02960 0.00000 0.06667 0.06682 2.58898 D18 0.12452 0.02935 0.00000 0.01297 0.01283 0.13735 D19 1.23455 0.04585 0.00000 0.03282 0.03270 1.26725 D20 -0.62325 0.00577 0.00000 0.05973 0.05984 -0.56341 D21 -3.02089 0.00553 0.00000 0.00602 0.00585 -3.01504 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04983 0.00426 0.00000 -0.00422 -0.00416 2.04567 D24 -2.07193 -0.00429 0.00000 -0.00317 -0.00322 -2.07514 D25 2.07193 0.00429 0.00000 0.00317 0.00322 2.07514 D26 -2.16143 0.00855 0.00000 -0.00106 -0.00094 -2.16237 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04983 -0.00426 0.00000 0.00422 0.00416 -2.04567 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16143 -0.00855 0.00000 0.00106 0.00094 2.16237 D31 1.90322 -0.06967 0.00000 -0.03977 -0.03967 1.86355 D32 -1.23455 -0.04585 0.00000 -0.03282 -0.03270 -1.26725 D33 -0.12452 -0.02935 0.00000 -0.01297 -0.01283 -0.13735 D34 3.02089 -0.00553 0.00000 -0.00602 -0.00585 3.01504 D35 -2.52216 -0.02960 0.00000 -0.06667 -0.06682 -2.58898 D36 0.62325 -0.00577 0.00000 -0.05973 -0.05984 0.56341 D37 -1.89612 0.07257 0.00000 0.00246 0.00251 -1.89361 D38 -0.07809 0.03468 0.00000 0.01378 0.01375 -0.06434 D39 2.73309 0.02837 0.00000 -0.04688 -0.04671 2.68638 D40 1.24165 0.04874 0.00000 -0.00448 -0.00444 1.23721 D41 3.05969 0.01084 0.00000 0.00684 0.00680 3.06649 D42 -0.41232 0.00454 0.00000 -0.05382 -0.05365 -0.46598 Item Value Threshold Converged? Maximum Force 0.113229 0.000450 NO RMS Force 0.036940 0.000300 NO Maximum Displacement 0.094101 0.001800 NO RMS Displacement 0.038478 0.001200 NO Predicted change in Energy=-1.910935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767401 2.602339 -0.997256 2 6 0 -1.150768 1.263735 -0.715679 3 6 0 -1.020743 0.611682 0.526457 4 6 0 0.844226 -0.535044 -0.803647 5 6 0 0.337953 0.348355 -1.777441 6 6 0 0.974549 1.531255 -2.239622 7 1 0 -1.249413 3.172700 -1.795458 8 1 0 -1.574347 0.689029 -1.538200 9 1 0 -0.633048 0.110246 -2.209539 10 1 0 1.916253 1.851419 -1.786760 11 1 0 0.771784 1.929913 -3.236985 12 1 0 -0.272882 3.197467 -0.225460 13 1 0 -1.739364 -0.151872 0.830558 14 1 0 -0.712900 1.192300 1.398539 15 1 0 1.863497 -0.391866 -0.438959 16 1 0 0.619597 -1.602342 -0.851862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420605 0.000000 3 C 2.519643 1.408894 0.000000 4 C 3.532421 2.687628 2.561692 0.000000 5 C 2.628867 2.044884 2.687628 1.408894 0.000000 6 C 2.392715 2.628867 3.532421 2.519643 1.420605 7 H 1.093058 2.195405 3.464447 4.372000 3.239905 8 H 2.145819 1.089149 2.138988 2.808455 1.957086 9 H 2.774565 1.957086 2.808455 2.138988 1.089149 10 H 2.896411 3.301394 3.938765 2.794809 2.179522 11 H 2.799577 3.239905 4.372000 3.464447 2.195405 12 H 1.092883 2.179522 2.794809 3.938765 3.301394 13 H 3.445475 2.177438 1.091745 3.080971 3.371518 14 H 2.780470 2.160266 1.091976 3.202808 3.450128 15 H 4.024747 3.450128 3.202808 1.091976 2.160266 16 H 4.429926 3.371518 3.080971 1.091745 2.177438 6 7 8 9 10 6 C 0.000000 7 H 2.799577 0.000000 8 H 2.774565 2.518012 0.000000 9 H 2.145819 3.151190 1.292954 0.000000 10 H 1.092883 3.430350 3.687441 3.115984 0.000000 11 H 1.093058 2.776285 3.151190 2.518012 1.849087 12 H 2.896411 1.849087 3.115984 3.687441 3.006961 13 H 4.429926 4.264832 2.519000 3.245740 4.922099 14 H 4.024747 3.796241 3.101581 3.767684 4.182464 15 H 2.780470 4.923052 3.767684 3.101581 2.617571 16 H 3.445475 5.213885 3.245740 2.519000 3.805760 11 12 13 14 15 11 H 0.000000 12 H 3.430350 0.000000 13 H 5.213885 3.805760 0.000000 14 H 4.923052 2.617571 1.784105 0.000000 15 H 3.796241 4.182464 3.827516 3.538898 0.000000 16 H 4.264832 4.922099 3.240231 3.827516 1.784105 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 0.725194 1.048475 1.196357 2 6 0 -0.377019 0.169272 1.022442 3 6 0 -0.377019 -1.215722 1.280846 4 6 0 -0.377019 -1.215722 -1.280846 5 6 0 -0.377019 0.169272 -1.022442 6 6 0 0.725194 1.048475 -1.196357 7 1 0 0.574018 2.113904 1.388143 8 1 0 -1.301229 0.606003 0.646477 9 1 0 -1.301229 0.606003 -0.646477 10 1 0 1.694300 0.647348 -1.503481 11 1 0 0.574018 2.113904 -1.388143 12 1 0 1.694300 0.647348 1.503481 13 1 0 -1.285508 -1.717172 1.620116 14 1 0 0.491487 -1.662237 1.769449 15 1 0 0.491487 -1.662237 -1.769449 16 1 0 -1.285508 -1.717172 -1.620116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2911817 3.7090836 2.2876895 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 225.7268041033 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= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000663 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.437253937 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0027 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 0.007780280 -0.028553728 0.004513837 2 6 -0.094429792 0.057955518 0.095165395 3 6 -0.031039203 0.045561277 -0.021212600 4 6 0.015522588 0.016931513 -0.054420672 5 6 0.115390648 -0.071058195 -0.054479458 6 6 -0.015665544 -0.014137435 0.021235501 7 1 0.010373650 -0.013562675 0.005108682 8 1 -0.034726702 0.033852301 0.040324355 9 1 0.054635344 -0.021094345 -0.023409047 10 1 -0.012515125 -0.005654590 -0.004242177 11 1 -0.005600504 -0.003740538 0.016501519 12 1 -0.006141455 -0.009573612 -0.008787906 13 1 0.019019456 -0.007372381 -0.016641149 14 1 0.009662885 -0.004828387 -0.013242064 15 1 -0.013738449 0.009560550 0.003447870 16 1 -0.018528077 0.015714725 0.010137915 ------------------------------------------------------------------- Cartesian Forces: Max 0.115390648 RMS 0.036058418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091878198 RMS 0.030857800 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 --- -0.15714 0.00718 0.01773 0.01841 0.01975 Eigenvalues --- 0.03209 0.03430 0.03791 0.04742 0.04756 Eigenvalues --- 0.05223 0.05272 0.05589 0.06014 0.07429 Eigenvalues --- 0.07458 0.07820 0.08117 0.08267 0.08674 Eigenvalues --- 0.08732 0.10083 0.11362 0.12464 0.15980 Eigenvalues --- 0.15999 0.17539 0.21968 0.34401 0.34433 Eigenvalues --- 0.34435 0.34435 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34572 0.34597 0.37590 0.38220 Eigenvalues --- 0.40732 0.428231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D39 1 0.57723 -0.57533 0.17148 -0.17148 0.17131 D3 D35 D17 D36 D20 1 -0.17131 0.16870 -0.16870 0.16842 -0.16842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05437 -0.05437 -0.02178 -0.15714 2 R2 -0.57723 0.57723 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01773 4 R4 0.00302 -0.00302 0.00000 0.01841 5 R5 -0.05406 0.05406 0.00623 0.01975 6 R6 0.00014 -0.00014 0.00000 0.03209 7 R7 0.57533 -0.57533 -0.01385 0.03430 8 R8 -0.00401 0.00401 0.00000 0.03791 9 R9 -0.00293 0.00293 0.01005 0.04742 10 R10 -0.05406 0.05406 0.00000 0.04756 11 R11 -0.00293 0.00293 0.03693 0.05223 12 R12 -0.00401 0.00401 0.00000 0.05272 13 R13 0.05437 -0.05437 0.04898 0.05589 14 R14 0.00014 -0.00014 0.00668 0.06014 15 R15 0.00302 -0.00302 -0.00225 0.07429 16 R16 0.00411 -0.00411 0.00000 0.07458 17 A1 0.11188 -0.11188 -0.00446 0.07820 18 A2 -0.01995 0.01995 0.00000 0.08117 19 A3 -0.01569 0.01569 -0.00336 0.08267 20 A4 0.04182 -0.04182 0.00221 0.08674 21 A5 0.00094 -0.00094 0.00000 0.08732 22 A6 -0.02308 0.02308 0.00000 0.10083 23 A7 -0.00033 0.00033 -0.08626 0.11362 24 A8 -0.00933 0.00933 0.00000 0.12464 25 A9 0.00965 -0.00965 0.00014 0.15980 26 A10 -0.11262 0.11262 0.00000 0.15999 27 A11 0.03376 -0.03376 0.00000 0.17539 28 A12 0.03235 -0.03235 0.05759 0.21968 29 A13 -0.04295 0.04295 -0.00976 0.34401 30 A14 -0.00194 0.00194 0.00023 0.34433 31 A15 0.03497 -0.03497 0.00000 0.34435 32 A16 -0.11262 0.11262 0.00000 0.34435 33 A17 -0.00194 0.00194 -0.00081 0.34439 34 A18 -0.04295 0.04295 -0.00250 0.34440 35 A19 0.03235 -0.03235 0.00000 0.34441 36 A20 0.03376 -0.03376 0.00000 0.34441 37 A21 0.03497 -0.03497 -0.02948 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34597 39 A23 0.00965 -0.00965 -0.02004 0.37590 40 A24 -0.00933 0.00933 0.00000 0.38220 41 A25 0.11188 -0.11188 0.00000 0.40732 42 A26 0.00094 -0.00094 -0.06723 0.42823 43 A27 0.04182 -0.04182 0.000001000.00000 44 A28 -0.01569 0.01569 0.000001000.00000 45 A29 -0.01995 0.01995 0.000001000.00000 46 A30 -0.02308 0.02308 0.000001000.00000 47 D1 0.05511 -0.05511 0.000001000.00000 48 D2 0.05529 -0.05529 0.000001000.00000 49 D3 0.17131 -0.17131 0.000001000.00000 50 D4 0.17148 -0.17148 0.000001000.00000 51 D5 -0.00793 0.00793 0.000001000.00000 52 D6 -0.00776 0.00776 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01347 0.01347 0.000001000.00000 55 D9 -0.00686 0.00686 0.000001000.00000 56 D10 0.00686 -0.00686 0.000001000.00000 57 D11 -0.00661 0.00661 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01347 -0.01347 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00661 -0.00661 0.000001000.00000 62 D16 0.05433 -0.05433 0.000001000.00000 63 D17 0.16870 -0.16870 0.000001000.00000 64 D18 -0.00521 0.00521 0.000001000.00000 65 D19 0.05405 -0.05405 0.000001000.00000 66 D20 0.16842 -0.16842 0.000001000.00000 67 D21 -0.00549 0.00549 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01644 0.01644 0.000001000.00000 70 D24 -0.00648 0.00648 0.000001000.00000 71 D25 0.00648 -0.00648 0.000001000.00000 72 D26 -0.00996 0.00996 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01644 -0.01644 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00996 -0.00996 0.000001000.00000 77 D31 -0.05433 0.05433 0.000001000.00000 78 D32 -0.05405 0.05405 0.000001000.00000 79 D33 0.00521 -0.00521 0.000001000.00000 80 D34 0.00549 -0.00549 0.000001000.00000 81 D35 -0.16870 0.16870 0.000001000.00000 82 D36 -0.16842 0.16842 0.000001000.00000 83 D37 -0.05511 0.05511 0.000001000.00000 84 D38 0.00793 -0.00793 0.000001000.00000 85 D39 -0.17131 0.17131 0.000001000.00000 86 D40 -0.05529 0.05529 0.000001000.00000 87 D41 0.00776 -0.00776 0.000001000.00000 88 D42 -0.17148 0.17148 0.000001000.00000 RFO step: Lambda0=2.963079778D-03 Lambda=-8.88018887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07132464 RMS(Int)= 0.00248066 Iteration 2 RMS(Cart)= 0.00322945 RMS(Int)= 0.00049025 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00049021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049021 ClnCor: largest displacement from symmetrization is 2.57D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68455 -0.05448 0.00000 -0.03238 -0.03238 2.65218 R2 4.52158 0.07227 0.00000 0.20490 0.20491 4.72648 R3 2.06558 -0.01538 0.00000 -0.01068 -0.01068 2.05490 R4 2.06525 -0.01420 0.00000 -0.00978 -0.00978 2.05547 R5 2.66242 -0.07756 0.00000 -0.04146 -0.04146 2.62097 R6 2.05819 -0.03481 0.00000 -0.02225 -0.02225 2.03594 R7 4.84090 0.09188 0.00000 0.09994 0.09994 4.94084 R8 2.06310 -0.01200 0.00000 -0.00756 -0.00756 2.05554 R9 2.06354 -0.01042 0.00000 -0.00657 -0.00657 2.05696 R10 2.66242 -0.07756 0.00000 -0.04146 -0.04146 2.62097 R11 2.06354 -0.01042 0.00000 -0.00657 -0.00657 2.05696 R12 2.06310 -0.01200 0.00000 -0.00756 -0.00756 2.05554 R13 2.68455 -0.05448 0.00000 -0.03238 -0.03238 2.65218 R14 2.05819 -0.03481 0.00000 -0.02225 -0.02225 2.03594 R15 2.06525 -0.01420 0.00000 -0.00978 -0.00978 2.05547 R16 2.06558 -0.01538 0.00000 -0.01068 -0.01068 2.05490 A1 1.44806 0.04009 0.00000 0.04336 0.04243 1.49049 A2 2.11463 -0.00476 0.00000 -0.00398 -0.00443 2.11020 A3 2.08892 -0.00602 0.00000 -0.00606 -0.00528 2.08364 A4 1.74717 0.01131 0.00000 0.00967 0.01019 1.75735 A5 1.85565 -0.04396 0.00000 -0.05122 -0.05105 1.80461 A6 2.01650 0.00727 0.00000 0.00864 0.00842 2.02492 A7 2.19684 0.04633 0.00000 0.03277 0.03282 2.22966 A8 2.04033 -0.02213 0.00000 -0.01377 -0.01408 2.02625 A9 2.04597 -0.02438 0.00000 -0.01933 -0.01964 2.02633 A10 1.38634 0.03418 0.00000 0.06280 0.06209 1.44843 A11 2.10426 -0.00575 0.00000 -0.00961 -0.01056 2.09370 A12 2.07606 -0.00897 0.00000 -0.01292 -0.01141 2.06464 A13 1.88679 0.00885 0.00000 0.01297 0.01344 1.90022 A14 2.03471 -0.04759 0.00000 -0.06400 -0.06403 1.97068 A15 1.91239 0.01565 0.00000 0.01334 0.01289 1.92528 A16 1.38634 0.03418 0.00000 0.06280 0.06209 1.44843 A17 2.03471 -0.04759 0.00000 -0.06400 -0.06403 1.97068 A18 1.88679 0.00885 0.00000 0.01297 0.01344 1.90022 A19 2.07606 -0.00897 0.00000 -0.01292 -0.01141 2.06464 A20 2.10426 -0.00575 0.00000 -0.00961 -0.01056 2.09370 A21 1.91239 0.01565 0.00000 0.01334 0.01289 1.92528 A22 2.19684 0.04633 0.00000 0.03277 0.03282 2.22966 A23 2.04597 -0.02438 0.00000 -0.01933 -0.01964 2.02633 A24 2.04033 -0.02213 0.00000 -0.01377 -0.01408 2.02625 A25 1.44806 0.04009 0.00000 0.04336 0.04243 1.49049 A26 1.85565 -0.04396 0.00000 -0.05122 -0.05105 1.80461 A27 1.74717 0.01131 0.00000 0.00967 0.01019 1.75735 A28 2.08892 -0.00602 0.00000 -0.00606 -0.00528 2.08364 A29 2.11463 -0.00476 0.00000 -0.00398 -0.00443 2.11020 A30 2.01650 0.00727 0.00000 0.00864 0.00842 2.02492 D1 1.89361 -0.05905 0.00000 -0.10360 -0.10389 1.78973 D2 -1.23721 -0.03730 0.00000 -0.06577 -0.06578 -1.30300 D3 -2.68638 -0.02182 0.00000 -0.06638 -0.06677 -2.75316 D4 0.46598 -0.00008 0.00000 -0.02855 -0.02867 0.43730 D5 0.06434 -0.03063 0.00000 -0.06865 -0.06869 -0.00436 D6 -3.06649 -0.00889 0.00000 -0.03082 -0.03059 -3.09708 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07583 -0.00349 0.00000 -0.00416 -0.00344 -2.07927 D9 2.10316 0.00011 0.00000 0.00140 0.00188 2.10505 D10 -2.10316 -0.00011 0.00000 -0.00140 -0.00188 -2.10505 D11 2.10419 -0.00360 0.00000 -0.00556 -0.00533 2.09886 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07583 0.00349 0.00000 0.00416 0.00344 2.07927 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10419 0.00360 0.00000 0.00556 0.00533 -2.09886 D16 -1.86355 0.06078 0.00000 0.09385 0.09401 -1.76954 D17 2.58898 0.03110 0.00000 0.04318 0.04359 2.63257 D18 0.13735 0.02379 0.00000 0.05286 0.05290 0.19025 D19 1.26725 0.03899 0.00000 0.05595 0.05593 1.32318 D20 -0.56341 0.00931 0.00000 0.00527 0.00552 -0.55789 D21 -3.01504 0.00200 0.00000 0.01496 0.01483 -3.00021 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04567 0.00366 0.00000 0.01181 0.01047 2.05614 D24 -2.07514 -0.00290 0.00000 -0.00644 -0.00740 -2.08255 D25 2.07514 0.00290 0.00000 0.00644 0.00740 2.08255 D26 -2.16237 0.00656 0.00000 0.01825 0.01787 -2.14450 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04567 -0.00366 0.00000 -0.01181 -0.01047 -2.05614 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16237 -0.00656 0.00000 -0.01825 -0.01787 2.14450 D31 1.86355 -0.06078 0.00000 -0.09385 -0.09401 1.76954 D32 -1.26725 -0.03899 0.00000 -0.05595 -0.05593 -1.32318 D33 -0.13735 -0.02379 0.00000 -0.05286 -0.05290 -0.19025 D34 3.01504 -0.00200 0.00000 -0.01496 -0.01483 3.00021 D35 -2.58898 -0.03110 0.00000 -0.04318 -0.04359 -2.63257 D36 0.56341 -0.00931 0.00000 -0.00527 -0.00552 0.55789 D37 -1.89361 0.05905 0.00000 0.10360 0.10389 -1.78973 D38 -0.06434 0.03063 0.00000 0.06865 0.06869 0.00436 D39 2.68638 0.02182 0.00000 0.06638 0.06677 2.75316 D40 1.23721 0.03730 0.00000 0.06577 0.06578 1.30300 D41 3.06649 0.00889 0.00000 0.03082 0.03059 3.09708 D42 -0.46598 0.00008 0.00000 0.02855 0.02867 -0.43730 Item Value Threshold Converged? Maximum Force 0.091878 0.000450 NO RMS Force 0.030858 0.000300 NO Maximum Displacement 0.287785 0.001800 NO RMS Displacement 0.072369 0.001200 NO Predicted change in Energy=-1.027054D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810740 2.619598 -0.968485 2 6 0 -1.233133 1.318275 -0.655641 3 6 0 -1.044221 0.626601 0.531603 4 6 0 0.859249 -0.543799 -0.825961 5 6 0 0.423836 0.299443 -1.837398 6 6 0 1.010151 1.499975 -2.267152 7 1 0 -1.297655 3.190863 -1.755267 8 1 0 -1.726637 0.777360 -1.445958 9 1 0 -0.496596 0.021036 -2.323228 10 1 0 1.918268 1.853375 -1.783887 11 1 0 0.816904 1.890670 -3.263379 12 1 0 -0.269555 3.198617 -0.223522 13 1 0 -1.766686 -0.124287 0.843692 14 1 0 -0.672912 1.175551 1.395091 15 1 0 1.847573 -0.374237 -0.402530 16 1 0 0.649146 -1.609726 -0.879290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403471 0.000000 3 C 2.505358 1.386957 0.000000 4 C 3.579980 2.806135 2.614578 0.000000 5 C 2.768087 2.275986 2.806135 1.386957 0.000000 6 C 2.501147 2.768087 3.579980 2.505358 1.403471 7 H 1.087408 2.172539 3.445206 4.411751 3.366094 8 H 2.112034 1.077374 2.097419 2.969287 2.237445 9 H 2.947294 2.237445 2.969287 2.097419 1.077374 10 H 2.949484 3.389778 3.955099 2.790266 2.156593 11 H 2.906390 3.366094 4.411751 3.445206 2.172539 12 H 1.087710 2.156593 2.790266 3.955099 3.389778 13 H 3.424431 2.147944 1.087744 3.139947 3.488005 14 H 2.773223 2.130662 1.088499 3.199493 3.524118 15 H 4.043511 3.524118 3.199493 1.088499 2.130662 16 H 4.475087 3.488005 3.139947 1.087744 2.147944 6 7 8 9 10 6 C 0.000000 7 H 2.906390 0.000000 8 H 2.947294 2.470768 0.000000 9 H 2.112034 3.318445 1.689565 0.000000 10 H 1.087710 3.483081 3.815407 3.078948 0.000000 11 H 1.087408 2.904525 3.318445 2.470768 1.844801 12 H 2.949484 1.844801 3.078948 3.815407 3.005159 13 H 4.475087 4.238490 2.461111 3.415206 4.939048 14 H 4.043511 3.791641 3.056215 3.897421 4.156869 15 H 2.773223 4.942904 3.897421 3.056215 2.622098 16 H 3.424431 5.253858 3.415206 2.461111 3.797635 11 12 13 14 15 11 H 0.000000 12 H 3.483081 0.000000 13 H 5.253858 3.797635 0.000000 14 H 4.942904 2.622098 1.786046 0.000000 15 H 3.791641 4.156869 3.831242 3.462099 0.000000 16 H 4.238490 4.939048 3.318349 3.831242 1.786046 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 0.714778 1.046689 1.250574 2 6 0 -0.373084 0.167138 1.137993 3 6 0 -0.373084 -1.209448 1.307289 4 6 0 -0.373084 -1.209448 -1.307289 5 6 0 -0.373084 0.167138 -1.137993 6 6 0 0.714778 1.046689 -1.250574 7 1 0 0.559686 2.103914 1.452263 8 1 0 -1.311086 0.608629 0.844782 9 1 0 -1.311086 0.608629 -0.844782 10 1 0 1.696464 0.651847 -1.502580 11 1 0 0.559686 2.103914 -1.452263 12 1 0 1.696464 0.651847 1.502580 13 1 0 -1.270478 -1.713479 1.659174 14 1 0 0.513752 -1.677186 1.731050 15 1 0 0.513752 -1.677186 -1.731050 16 1 0 -1.270478 -1.713479 -1.659174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266026 3.4137949 2.1812919 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 222.8736366973 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= 5.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002061 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509314991 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008792460 -0.026157219 0.006504081 2 6 -0.048030837 0.037586389 0.041682166 3 6 -0.014964934 0.030364166 -0.004059653 4 6 0.017620257 0.010328289 -0.027299553 5 6 0.058894402 -0.028159457 -0.034577382 6 6 -0.012659624 -0.012966831 0.021803801 7 1 0.010108207 -0.010954282 0.002039054 8 1 -0.014100371 0.011502804 0.012047243 9 1 0.017451852 -0.007897925 -0.010455940 10 1 -0.008559273 -0.003147358 -0.004175941 11 1 -0.006205146 -0.000923580 0.013673809 12 1 -0.004694673 -0.005523611 -0.006932190 13 1 0.016449958 -0.008065940 -0.014688959 14 1 0.009011189 -0.005738084 -0.009897214 15 1 -0.011763484 0.007035780 0.004919373 16 1 -0.017349982 0.012716858 0.009417306 ------------------------------------------------------------------- Cartesian Forces: Max 0.058894402 RMS 0.019354197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037333798 RMS 0.013834260 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 --- -0.18146 0.00660 0.01801 0.01848 0.02001 Eigenvalues --- 0.02490 0.03146 0.04185 0.04769 0.05176 Eigenvalues --- 0.05474 0.05580 0.05939 0.06781 0.07370 Eigenvalues --- 0.07703 0.07942 0.07943 0.08264 0.08323 Eigenvalues --- 0.08411 0.10195 0.12185 0.15315 0.15971 Eigenvalues --- 0.15983 0.17763 0.32065 0.34346 0.34433 Eigenvalues --- 0.34435 0.34435 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.36989 0.38500 0.40010 Eigenvalues --- 0.40881 0.531761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 1 0.58082 -0.57728 0.16997 -0.16997 0.16953 D4 D35 D17 D36 D20 1 -0.16953 0.16575 -0.16575 0.16575 -0.16575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05457 -0.05457 -0.01048 -0.18146 2 R2 -0.58082 0.58082 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01801 4 R4 0.00309 -0.00309 0.00000 0.01848 5 R5 -0.05385 0.05385 0.00142 0.02001 6 R6 0.00026 -0.00026 -0.02023 0.02490 7 R7 0.57728 -0.57728 0.00000 0.03146 8 R8 -0.00398 0.00398 0.00000 0.04185 9 R9 -0.00290 0.00290 0.01074 0.04769 10 R10 -0.05385 0.05385 0.00000 0.05176 11 R11 -0.00290 0.00290 0.00000 0.05474 12 R12 -0.00398 0.00398 0.00340 0.05580 13 R13 0.05457 -0.05457 0.00228 0.05939 14 R14 0.00026 -0.00026 0.00158 0.06781 15 R15 0.00309 -0.00309 0.00000 0.07370 16 R16 0.00419 -0.00419 -0.00364 0.07703 17 A1 0.11194 -0.11194 0.00000 0.07942 18 A2 -0.02313 0.02313 0.00070 0.07943 19 A3 -0.01364 0.01364 0.00434 0.08264 20 A4 0.04213 -0.04213 0.00000 0.08323 21 A5 -0.00102 0.00102 0.01111 0.08411 22 A6 -0.02183 0.02183 0.00000 0.10195 23 A7 -0.00056 0.00056 0.00000 0.12185 24 A8 -0.00910 0.00910 -0.01975 0.15315 25 A9 0.00966 -0.00966 0.00085 0.15971 26 A10 -0.11305 0.11305 0.00000 0.15983 27 A11 0.03870 -0.03870 0.00000 0.17763 28 A12 0.03018 -0.03018 0.00634 0.32065 29 A13 -0.04399 0.04399 -0.01265 0.34346 30 A14 0.00045 -0.00045 -0.00028 0.34433 31 A15 0.03368 -0.03368 0.00000 0.34435 32 A16 -0.11305 0.11305 0.00000 0.34435 33 A17 0.00045 -0.00045 0.00002 0.34439 34 A18 -0.04399 0.04399 -0.00075 0.34440 35 A19 0.03018 -0.03018 0.00000 0.34441 36 A20 0.03870 -0.03870 0.00000 0.34441 37 A21 0.03368 -0.03368 0.00000 0.34597 38 A22 -0.00056 0.00056 0.00339 0.36989 39 A23 0.00966 -0.00966 0.00000 0.38500 40 A24 -0.00910 0.00910 -0.01055 0.40010 41 A25 0.11194 -0.11194 0.00000 0.40881 42 A26 -0.00102 0.00102 -0.05260 0.53176 43 A27 0.04213 -0.04213 0.000001000.00000 44 A28 -0.01364 0.01364 0.000001000.00000 45 A29 -0.02313 0.02313 0.000001000.00000 46 A30 -0.02183 0.02183 0.000001000.00000 47 D1 0.05491 -0.05491 0.000001000.00000 48 D2 0.05446 -0.05446 0.000001000.00000 49 D3 0.16997 -0.16997 0.000001000.00000 50 D4 0.16953 -0.16953 0.000001000.00000 51 D5 -0.00590 0.00590 0.000001000.00000 52 D6 -0.00634 0.00634 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01142 0.01142 0.000001000.00000 55 D9 -0.00356 0.00356 0.000001000.00000 56 D10 0.00356 -0.00356 0.000001000.00000 57 D11 -0.00787 0.00787 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01142 -0.01142 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00787 -0.00787 0.000001000.00000 62 D16 0.05310 -0.05310 0.000001000.00000 63 D17 0.16575 -0.16575 0.000001000.00000 64 D18 -0.00381 0.00381 0.000001000.00000 65 D19 0.05310 -0.05310 0.000001000.00000 66 D20 0.16575 -0.16575 0.000001000.00000 67 D21 -0.00381 0.00381 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01378 0.01378 0.000001000.00000 70 D24 -0.00218 0.00218 0.000001000.00000 71 D25 0.00218 -0.00218 0.000001000.00000 72 D26 -0.01160 0.01160 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01378 -0.01378 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01160 -0.01160 0.000001000.00000 77 D31 -0.05310 0.05310 0.000001000.00000 78 D32 -0.05310 0.05310 0.000001000.00000 79 D33 0.00381 -0.00381 0.000001000.00000 80 D34 0.00381 -0.00381 0.000001000.00000 81 D35 -0.16575 0.16575 0.000001000.00000 82 D36 -0.16575 0.16575 0.000001000.00000 83 D37 -0.05491 0.05491 0.000001000.00000 84 D38 0.00590 -0.00590 0.000001000.00000 85 D39 -0.16997 0.16997 0.000001000.00000 86 D40 -0.05446 0.05446 0.000001000.00000 87 D41 0.00634 -0.00634 0.000001000.00000 88 D42 -0.16953 0.16953 0.000001000.00000 RFO step: Lambda0=6.027303812D-04 Lambda=-2.05913257D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06556625 RMS(Int)= 0.00394998 Iteration 2 RMS(Cart)= 0.00404388 RMS(Int)= 0.00157065 Iteration 3 RMS(Cart)= 0.00002618 RMS(Int)= 0.00157056 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00157056 ClnCor: largest displacement from symmetrization is 3.03D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65218 -0.03733 0.00000 -0.03236 -0.03236 2.61982 R2 4.72648 0.02142 0.00000 0.00515 0.00505 4.73153 R3 2.05490 -0.01176 0.00000 -0.01899 -0.01899 2.03591 R4 2.05547 -0.01002 0.00000 -0.01516 -0.01516 2.04031 R5 2.62097 -0.03501 0.00000 -0.02719 -0.02720 2.59377 R6 2.03594 -0.00815 0.00000 0.01321 0.01321 2.04915 R7 4.94084 0.02999 0.00000 -0.08962 -0.08952 4.85131 R8 2.05554 -0.00957 0.00000 -0.01506 -0.01506 2.04048 R9 2.05696 -0.00767 0.00000 -0.01113 -0.01113 2.04584 R10 2.62097 -0.03501 0.00000 -0.02719 -0.02720 2.59377 R11 2.05696 -0.00767 0.00000 -0.01113 -0.01113 2.04584 R12 2.05554 -0.00957 0.00000 -0.01506 -0.01506 2.04048 R13 2.65218 -0.03733 0.00000 -0.03236 -0.03236 2.61982 R14 2.03594 -0.00815 0.00000 0.01321 0.01321 2.04915 R15 2.05547 -0.01002 0.00000 -0.01516 -0.01516 2.04031 R16 2.05490 -0.01176 0.00000 -0.01899 -0.01899 2.03591 A1 1.49049 0.01496 0.00000 0.03529 0.03948 1.52998 A2 2.11020 -0.00239 0.00000 -0.00098 -0.00092 2.10929 A3 2.08364 -0.00108 0.00000 0.00536 0.00495 2.08859 A4 1.75735 0.00281 0.00000 -0.05177 -0.05369 1.70366 A5 1.80461 -0.01834 0.00000 -0.02048 -0.02198 1.78262 A6 2.02492 0.00343 0.00000 0.00961 0.00884 2.03376 A7 2.22966 0.00549 0.00000 -0.06541 -0.06725 2.16241 A8 2.02625 -0.00363 0.00000 0.02819 0.02710 2.05335 A9 2.02633 -0.00237 0.00000 0.03333 0.03208 2.05841 A10 1.44843 0.01306 0.00000 0.05380 0.05801 1.50644 A11 2.09370 -0.00192 0.00000 0.00955 0.00973 2.10342 A12 2.06464 -0.00150 0.00000 0.01782 0.01816 2.08281 A13 1.90022 -0.00125 0.00000 -0.06795 -0.07142 1.82881 A14 1.97068 -0.02364 0.00000 -0.07380 -0.07551 1.89517 A15 1.92528 0.01021 0.00000 0.03119 0.02645 1.95173 A16 1.44843 0.01306 0.00000 0.05380 0.05801 1.50644 A17 1.97068 -0.02364 0.00000 -0.07380 -0.07551 1.89517 A18 1.90022 -0.00125 0.00000 -0.06795 -0.07142 1.82881 A19 2.06464 -0.00150 0.00000 0.01782 0.01816 2.08281 A20 2.09370 -0.00192 0.00000 0.00955 0.00973 2.10342 A21 1.92528 0.01021 0.00000 0.03119 0.02645 1.95173 A22 2.22966 0.00549 0.00000 -0.06541 -0.06725 2.16241 A23 2.02633 -0.00237 0.00000 0.03333 0.03208 2.05841 A24 2.02625 -0.00363 0.00000 0.02819 0.02710 2.05335 A25 1.49049 0.01496 0.00000 0.03529 0.03948 1.52998 A26 1.80461 -0.01834 0.00000 -0.02048 -0.02198 1.78262 A27 1.75735 0.00281 0.00000 -0.05177 -0.05369 1.70366 A28 2.08364 -0.00108 0.00000 0.00536 0.00495 2.08859 A29 2.11020 -0.00239 0.00000 -0.00098 -0.00092 2.10929 A30 2.02492 0.00343 0.00000 0.00961 0.00884 2.03376 D1 1.78973 -0.02759 0.00000 -0.11469 -0.11375 1.67597 D2 -1.30300 -0.01422 0.00000 -0.01537 -0.01552 -1.31852 D3 -2.75316 -0.01548 0.00000 -0.15412 -0.15285 -2.90600 D4 0.43730 -0.00212 0.00000 -0.05479 -0.05462 0.38269 D5 -0.00436 -0.01484 0.00000 -0.11114 -0.11115 -0.11551 D6 -3.09708 -0.00148 0.00000 -0.01182 -0.01292 -3.11000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07927 -0.00155 0.00000 -0.01272 -0.01272 -2.09199 D9 2.10505 0.00019 0.00000 0.00412 0.00369 2.10874 D10 -2.10505 -0.00019 0.00000 -0.00412 -0.00369 -2.10874 D11 2.09886 -0.00174 0.00000 -0.01683 -0.01641 2.08245 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07927 0.00155 0.00000 0.01272 0.01272 2.09199 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09886 0.00174 0.00000 0.01683 0.01641 -2.08245 D16 -1.76954 0.02848 0.00000 0.10795 0.10605 -1.66349 D17 2.63257 0.02264 0.00000 0.15550 0.15453 2.78710 D18 0.19025 0.00835 0.00000 0.05403 0.05350 0.24375 D19 1.32318 0.01508 0.00000 0.00850 0.00742 1.33060 D20 -0.55789 0.00925 0.00000 0.05605 0.05590 -0.50199 D21 -3.00021 -0.00504 0.00000 -0.04542 -0.04512 -3.04533 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05614 0.00178 0.00000 0.03543 0.03397 2.09012 D24 -2.08255 -0.00213 0.00000 -0.02402 -0.02258 -2.10513 D25 2.08255 0.00213 0.00000 0.02402 0.02258 2.10513 D26 -2.14450 0.00390 0.00000 0.05945 0.05655 -2.08794 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05614 -0.00178 0.00000 -0.03543 -0.03397 -2.09012 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14450 -0.00390 0.00000 -0.05945 -0.05655 2.08794 D31 1.76954 -0.02848 0.00000 -0.10795 -0.10605 1.66349 D32 -1.32318 -0.01508 0.00000 -0.00850 -0.00742 -1.33060 D33 -0.19025 -0.00835 0.00000 -0.05403 -0.05350 -0.24375 D34 3.00021 0.00504 0.00000 0.04542 0.04512 3.04533 D35 -2.63257 -0.02264 0.00000 -0.15550 -0.15453 -2.78710 D36 0.55789 -0.00925 0.00000 -0.05605 -0.05590 0.50199 D37 -1.78973 0.02759 0.00000 0.11469 0.11375 -1.67597 D38 0.00436 0.01484 0.00000 0.11114 0.11115 0.11551 D39 2.75316 0.01548 0.00000 0.15412 0.15285 2.90600 D40 1.30300 0.01422 0.00000 0.01537 0.01552 1.31852 D41 3.09708 0.00148 0.00000 0.01182 0.01292 3.11000 D42 -0.43730 0.00212 0.00000 0.05479 0.05462 -0.38269 Item Value Threshold Converged? Maximum Force 0.037334 0.000450 NO RMS Force 0.013834 0.000300 NO Maximum Displacement 0.203544 0.001800 NO RMS Displacement 0.067322 0.001200 NO Predicted change in Energy=-3.197077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814288 2.595268 -0.949913 2 6 0 -1.306281 1.332073 -0.659665 3 6 0 -1.024083 0.647612 0.496107 4 6 0 0.844899 -0.501582 -0.836860 5 6 0 0.434179 0.261905 -1.900968 6 6 0 1.008547 1.474450 -2.249967 7 1 0 -1.227823 3.177335 -1.756686 8 1 0 -1.834347 0.804735 -1.446371 9 1 0 -0.472599 -0.032572 -2.417576 10 1 0 1.895415 1.813339 -1.735824 11 1 0 0.802821 1.928740 -3.204950 12 1 0 -0.257942 3.137389 -0.200040 13 1 0 -1.662689 -0.158158 0.825999 14 1 0 -0.578825 1.175452 1.329878 15 1 0 1.792558 -0.282656 -0.361402 16 1 0 0.607449 -1.554013 -0.793074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386349 0.000000 3 C 2.434821 1.372564 0.000000 4 C 3.515134 2.832184 2.567205 0.000000 5 C 2.812074 2.390668 2.832184 1.372564 0.000000 6 C 2.503817 2.812074 3.515134 2.434821 1.386349 7 H 1.077356 2.148163 3.393536 4.321654 3.358988 8 H 2.119670 1.084364 2.110553 3.042422 2.376454 9 H 3.029246 2.376454 3.042422 2.110553 1.084364 10 H 2.927723 3.411831 3.855374 2.696402 2.137623 11 H 2.853856 3.358988 4.321654 3.393536 2.148163 12 H 1.079687 2.137623 2.696402 3.855374 3.411831 13 H 3.384524 2.134247 1.079773 3.028372 3.465495 14 H 2.696066 2.124148 1.082611 3.087748 3.507009 15 H 3.927396 3.507009 3.087748 1.082611 2.124148 16 H 4.388903 3.465495 3.028372 1.079773 2.134247 6 7 8 9 10 6 C 0.000000 7 H 2.853856 0.000000 8 H 3.029246 2.468481 0.000000 9 H 2.119670 3.363130 1.870477 0.000000 10 H 1.079687 3.408157 3.874557 3.078906 0.000000 11 H 1.077356 2.789260 3.363130 2.468481 1.834506 12 H 2.927723 1.834506 3.078906 3.874557 2.957818 13 H 4.388903 4.240859 2.473922 3.457291 4.807270 14 H 3.927396 3.735722 3.069418 3.938784 3.990902 15 H 2.696066 4.800110 3.938784 3.069418 2.508548 16 H 3.384524 5.165504 3.457291 2.473922 3.726486 11 12 13 14 15 11 H 0.000000 12 H 3.408157 0.000000 13 H 5.165504 3.726486 0.000000 14 H 4.800110 2.508548 1.790858 0.000000 15 H 3.735722 3.990902 3.655701 3.257294 0.000000 16 H 4.240859 4.807270 3.118226 3.655701 1.790858 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 0.749499 0.981677 1.251909 2 6 0 -0.396284 0.203253 1.195334 3 6 0 -0.396284 -1.166469 1.283603 4 6 0 -0.396284 -1.166469 -1.283603 5 6 0 -0.396284 0.203253 -1.195334 6 6 0 0.749499 0.981677 -1.251909 7 1 0 0.686736 2.047692 1.394630 8 1 0 -1.326766 0.695594 0.935238 9 1 0 -1.326766 0.695594 -0.935238 10 1 0 1.698659 0.519843 -1.478909 11 1 0 0.686736 2.047692 -1.394630 12 1 0 1.698659 0.519843 1.478909 13 1 0 -1.294789 -1.698158 1.559113 14 1 0 0.494578 -1.675738 1.628647 15 1 0 0.494578 -1.675738 -1.628647 16 1 0 -1.294789 -1.698158 -1.559113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556904 3.3767647 2.2230557 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 224.0477647766 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= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.000000 0.000000 0.020513 Ang= 2.35 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.543738408 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 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 0.005440989 -0.019435325 -0.004648168 2 6 -0.027173388 0.030198360 0.023044320 3 6 -0.007687148 0.005582308 0.002587849 4 6 0.006056438 -0.002868304 -0.007214136 5 6 0.038736243 -0.010327941 -0.023962716 6 6 -0.016508489 -0.005939101 0.011006296 7 1 0.005545207 -0.004734258 -0.000579223 8 1 -0.007153991 0.010427486 0.012744998 9 1 0.016861477 -0.004339067 -0.004382938 10 1 -0.004243172 -0.000893494 -0.001903842 11 1 -0.003856539 0.001046657 0.006126143 12 1 -0.001766983 -0.002416045 -0.003669871 13 1 0.010382238 -0.006900345 -0.010421855 14 1 0.006738634 -0.003084331 -0.007878970 15 1 -0.008371534 0.006206561 0.002897668 16 1 -0.012999980 0.007476839 0.006254445 ------------------------------------------------------------------- Cartesian Forces: Max 0.038736243 RMS 0.012052941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020387649 RMS 0.008813588 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 --- -0.23483 0.00627 0.01106 0.01805 0.01904 Eigenvalues --- 0.02124 0.03352 0.04280 0.05167 0.05619 Eigenvalues --- 0.05669 0.05727 0.06146 0.07308 0.07328 Eigenvalues --- 0.07781 0.07862 0.08091 0.08107 0.08180 Eigenvalues --- 0.08351 0.10088 0.12362 0.15559 0.15809 Eigenvalues --- 0.15907 0.17461 0.32064 0.34412 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34441 0.34441 Eigenvalues --- 0.34465 0.34597 0.38588 0.39382 0.40718 Eigenvalues --- 0.41720 0.526431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58985 -0.53440 -0.17081 -0.17081 0.16885 R13 D35 D17 D20 D36 1 0.16885 -0.14803 0.14803 0.14098 -0.14098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05388 0.16885 -0.00093 -0.23483 2 R2 -0.57708 -0.53440 0.00000 0.00627 3 R3 0.00400 -0.00503 -0.03701 0.01106 4 R4 0.00292 -0.00476 0.00000 0.01805 5 R5 -0.05430 -0.17081 0.00000 0.01904 6 R6 -0.00004 0.02173 0.00991 0.02124 7 R7 0.57786 0.58985 0.00000 0.03352 8 R8 -0.00415 -0.00592 0.00000 0.04280 9 R9 -0.00304 -0.00218 -0.01763 0.05167 10 R10 -0.05430 -0.17081 0.00000 0.05619 11 R11 -0.00304 -0.00218 0.00000 0.05669 12 R12 -0.00415 -0.00592 0.00116 0.05727 13 R13 0.05388 0.16885 -0.00170 0.06146 14 R14 -0.00004 0.02173 0.00366 0.07308 15 R15 0.00292 -0.00476 0.00000 0.07328 16 R16 0.00400 -0.00503 0.01037 0.07781 17 A1 0.11243 0.10640 0.00000 0.07862 18 A2 -0.02012 -0.01577 0.00007 0.08091 19 A3 -0.01241 -0.02272 0.00000 0.08107 20 A4 0.03836 0.00201 -0.00411 0.08180 21 A5 -0.00025 0.02159 -0.00758 0.08351 22 A6 -0.01931 -0.00653 0.00000 0.10088 23 A7 -0.00004 -0.05140 0.00000 0.12362 24 A8 -0.00947 0.03305 -0.02104 0.15559 25 A9 0.00945 0.01710 0.00000 0.15809 26 A10 -0.11159 -0.11648 0.00526 0.15907 27 A11 0.03399 0.03112 0.00000 0.17461 28 A12 0.02464 0.03231 0.00959 0.32064 29 A13 -0.03937 -0.02204 -0.00942 0.34412 30 A14 -0.00130 0.00932 0.00133 0.34435 31 A15 0.02814 0.01152 0.00000 0.34435 32 A16 -0.11159 -0.11648 0.00000 0.34435 33 A17 -0.00130 0.00932 0.00049 0.34440 34 A18 -0.03937 -0.02204 0.00000 0.34441 35 A19 0.02464 0.03231 0.00000 0.34441 36 A20 0.03399 0.03112 -0.00704 0.34465 37 A21 0.02814 0.01152 0.00000 0.34597 38 A22 -0.00004 -0.05140 0.00000 0.38588 39 A23 0.00945 0.01710 0.01226 0.39382 40 A24 -0.00947 0.03305 0.00000 0.40718 41 A25 0.11243 0.10640 -0.01181 0.41720 42 A26 -0.00025 0.02159 -0.06216 0.52643 43 A27 0.03836 0.00201 0.000001000.00000 44 A28 -0.01241 -0.02272 0.000001000.00000 45 A29 -0.02012 -0.01577 0.000001000.00000 46 A30 -0.01931 -0.00653 0.000001000.00000 47 D1 0.05857 0.06283 0.000001000.00000 48 D2 0.05829 0.07109 0.000001000.00000 49 D3 0.16967 0.12813 0.000001000.00000 50 D4 0.16939 0.13638 0.000001000.00000 51 D5 -0.00468 -0.02127 0.000001000.00000 52 D6 -0.00496 -0.01302 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01250 -0.00224 0.000001000.00000 55 D9 -0.00432 -0.00189 0.000001000.00000 56 D10 0.00432 0.00189 0.000001000.00000 57 D11 -0.00818 -0.00035 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01250 0.00224 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00818 0.00035 0.000001000.00000 62 D16 0.06024 0.05614 0.000001000.00000 63 D17 0.16915 0.14803 0.000001000.00000 64 D18 -0.00203 0.00431 0.000001000.00000 65 D19 0.05904 0.04908 0.000001000.00000 66 D20 0.16795 0.14098 0.000001000.00000 67 D21 -0.00323 -0.00274 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01311 -0.00543 0.000001000.00000 70 D24 -0.00210 0.00078 0.000001000.00000 71 D25 0.00210 -0.00078 0.000001000.00000 72 D26 -0.01101 -0.00620 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01311 0.00543 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01101 0.00620 0.000001000.00000 77 D31 -0.06024 -0.05614 0.000001000.00000 78 D32 -0.05904 -0.04908 0.000001000.00000 79 D33 0.00203 -0.00431 0.000001000.00000 80 D34 0.00323 0.00274 0.000001000.00000 81 D35 -0.16915 -0.14803 0.000001000.00000 82 D36 -0.16795 -0.14098 0.000001000.00000 83 D37 -0.05857 -0.06283 0.000001000.00000 84 D38 0.00468 0.02127 0.000001000.00000 85 D39 -0.16967 -0.12813 0.000001000.00000 86 D40 -0.05829 -0.07109 0.000001000.00000 87 D41 0.00496 0.01302 0.000001000.00000 88 D42 -0.16939 -0.13638 0.000001000.00000 RFO step: Lambda0=3.703374893D-06 Lambda=-4.24944189D-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)= 0.07397405 RMS(Int)= 0.00370548 Iteration 2 RMS(Cart)= 0.00420941 RMS(Int)= 0.00144709 Iteration 3 RMS(Cart)= 0.00001955 RMS(Int)= 0.00144700 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144700 ClnCor: largest displacement from symmetrization is 3.00D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61982 -0.01949 0.00000 -0.00884 -0.00883 2.61099 R2 4.73153 0.00985 0.00000 -0.11127 -0.11100 4.62053 R3 2.03591 -0.00425 0.00000 -0.00587 -0.00587 2.03004 R4 2.04031 -0.00467 0.00000 -0.00866 -0.00866 2.03165 R5 2.59377 -0.00985 0.00000 0.00194 0.00194 2.59571 R6 2.04915 -0.01083 0.00000 -0.01263 -0.01263 2.03652 R7 4.85131 0.01168 0.00000 -0.13810 -0.13837 4.71294 R8 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R9 2.04584 -0.00480 0.00000 -0.01128 -0.01128 2.03456 R10 2.59377 -0.00985 0.00000 0.00194 0.00194 2.59571 R11 2.04584 -0.00480 0.00000 -0.01128 -0.01128 2.03456 R12 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R13 2.61982 -0.01949 0.00000 -0.00884 -0.00883 2.61099 R14 2.04915 -0.01083 0.00000 -0.01263 -0.01263 2.03652 R15 2.04031 -0.00467 0.00000 -0.00866 -0.00866 2.03165 R16 2.03591 -0.00425 0.00000 -0.00587 -0.00587 2.03004 A1 1.52998 0.01138 0.00000 0.05980 0.06224 1.59222 A2 2.10929 -0.00073 0.00000 0.00694 0.00711 2.11639 A3 2.08859 -0.00090 0.00000 -0.00512 -0.00455 2.08404 A4 1.70366 0.00242 0.00000 -0.02856 -0.03018 1.67348 A5 1.78262 -0.01421 0.00000 -0.04817 -0.04891 1.73371 A6 2.03376 0.00163 0.00000 0.00374 0.00265 2.03642 A7 2.16241 0.00832 0.00000 -0.02967 -0.03072 2.13170 A8 2.05335 -0.00490 0.00000 0.01027 0.00912 2.06247 A9 2.05841 -0.00453 0.00000 0.00858 0.00744 2.06585 A10 1.50644 0.01122 0.00000 0.06585 0.06810 1.57454 A11 2.10342 -0.00090 0.00000 0.01289 0.01346 2.11688 A12 2.08281 -0.00156 0.00000 0.00207 0.00308 2.08589 A13 1.82881 -0.00207 0.00000 -0.06527 -0.06751 1.76130 A14 1.89517 -0.01819 0.00000 -0.09854 -0.09983 1.79534 A15 1.95173 0.00693 0.00000 0.03811 0.03222 1.98394 A16 1.50644 0.01122 0.00000 0.06585 0.06810 1.57454 A17 1.89517 -0.01819 0.00000 -0.09854 -0.09983 1.79534 A18 1.82881 -0.00207 0.00000 -0.06527 -0.06751 1.76130 A19 2.08281 -0.00156 0.00000 0.00207 0.00308 2.08589 A20 2.10342 -0.00090 0.00000 0.01289 0.01346 2.11688 A21 1.95173 0.00693 0.00000 0.03811 0.03222 1.98394 A22 2.16241 0.00832 0.00000 -0.02967 -0.03072 2.13170 A23 2.05841 -0.00453 0.00000 0.00858 0.00744 2.06585 A24 2.05335 -0.00490 0.00000 0.01027 0.00912 2.06247 A25 1.52998 0.01138 0.00000 0.05980 0.06224 1.59222 A26 1.78262 -0.01421 0.00000 -0.04817 -0.04891 1.73371 A27 1.70366 0.00242 0.00000 -0.02856 -0.03018 1.67348 A28 2.08859 -0.00090 0.00000 -0.00512 -0.00455 2.08404 A29 2.10929 -0.00073 0.00000 0.00694 0.00711 2.11639 A30 2.03376 0.00163 0.00000 0.00374 0.00265 2.03642 D1 1.67597 -0.02039 0.00000 -0.12366 -0.12306 1.55292 D2 -1.31852 -0.01088 0.00000 -0.03676 -0.03667 -1.35519 D3 -2.90600 -0.01079 0.00000 -0.12097 -0.12013 -3.02613 D4 0.38269 -0.00128 0.00000 -0.03407 -0.03373 0.34895 D5 -0.11551 -0.01045 0.00000 -0.10199 -0.10200 -0.21751 D6 -3.11000 -0.00094 0.00000 -0.01509 -0.01561 -3.12561 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09199 -0.00055 0.00000 -0.00450 -0.00383 -2.09582 D9 2.10874 0.00084 0.00000 0.01393 0.01360 2.12234 D10 -2.10874 -0.00084 0.00000 -0.01393 -0.01360 -2.12234 D11 2.08245 -0.00139 0.00000 -0.01843 -0.01743 2.06502 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09199 0.00055 0.00000 0.00450 0.00383 2.09582 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08245 0.00139 0.00000 0.01843 0.01743 -2.06502 D16 -1.66349 0.02037 0.00000 0.12105 0.12035 -1.54315 D17 2.78710 0.01621 0.00000 0.15682 0.15638 2.94348 D18 0.24375 0.00560 0.00000 0.04530 0.04482 0.28858 D19 1.33060 0.01081 0.00000 0.03404 0.03392 1.36452 D20 -0.50199 0.00665 0.00000 0.06981 0.06995 -0.43204 D21 -3.04533 -0.00396 0.00000 -0.04172 -0.04160 -3.08694 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09012 0.00013 0.00000 0.01365 0.01141 2.10152 D24 -2.10513 -0.00191 0.00000 -0.02575 -0.02384 -2.12897 D25 2.10513 0.00191 0.00000 0.02575 0.02384 2.12897 D26 -2.08794 0.00203 0.00000 0.03939 0.03525 -2.05270 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09012 -0.00013 0.00000 -0.01365 -0.01141 -2.10152 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08794 -0.00203 0.00000 -0.03939 -0.03525 2.05270 D31 1.66349 -0.02037 0.00000 -0.12105 -0.12035 1.54315 D32 -1.33060 -0.01081 0.00000 -0.03404 -0.03392 -1.36452 D33 -0.24375 -0.00560 0.00000 -0.04530 -0.04482 -0.28858 D34 3.04533 0.00396 0.00000 0.04172 0.04160 3.08694 D35 -2.78710 -0.01621 0.00000 -0.15682 -0.15638 -2.94348 D36 0.50199 -0.00665 0.00000 -0.06981 -0.06995 0.43204 D37 -1.67597 0.02039 0.00000 0.12366 0.12306 -1.55292 D38 0.11551 0.01045 0.00000 0.10199 0.10200 0.21751 D39 2.90600 0.01079 0.00000 0.12097 0.12013 3.02613 D40 1.31852 0.01088 0.00000 0.03676 0.03667 1.35519 D41 3.11000 0.00094 0.00000 0.01509 0.01561 3.12561 D42 -0.38269 0.00128 0.00000 0.03407 0.03373 -0.34895 Item Value Threshold Converged? Maximum Force 0.020388 0.000450 NO RMS Force 0.008814 0.000300 NO Maximum Displacement 0.221921 0.001800 NO RMS Displacement 0.074692 0.001200 NO Predicted change in Energy=-2.518185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796908 2.572350 -0.962349 2 6 0 -1.365163 1.352233 -0.650216 3 6 0 -0.999738 0.640197 0.466123 4 6 0 0.815937 -0.476219 -0.828824 5 6 0 0.457998 0.231214 -1.950502 6 6 0 0.983164 1.477825 -2.231904 7 1 0 -1.164929 3.166279 -1.778326 8 1 0 -1.947680 0.853661 -1.407508 9 1 0 -0.404525 -0.095189 -2.508093 10 1 0 1.834427 1.829471 -1.677337 11 1 0 0.775479 1.973167 -3.162233 12 1 0 -0.199549 3.080116 -0.226696 13 1 0 -1.567872 -0.211629 0.796238 14 1 0 -0.461389 1.133648 1.257226 15 1 0 1.703334 -0.197390 -0.286664 16 1 0 0.544406 -1.510419 -0.710248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381675 0.000000 3 C 2.411408 1.373588 0.000000 4 C 3.451503 2.851725 2.493983 0.000000 5 C 2.834105 2.504265 2.851725 1.373588 0.000000 6 C 2.445078 2.834105 3.451503 2.411408 1.381675 7 H 1.074248 2.145574 3.383183 4.253607 3.358294 8 H 2.115735 1.077679 2.110605 3.121063 2.543534 9 H 3.107902 2.543534 3.121063 2.110605 1.077679 10 H 2.826128 3.394129 3.747171 2.659606 2.126877 11 H 2.769641 3.358294 4.253607 3.383183 2.145574 12 H 1.075104 2.126877 2.659606 3.747171 3.394129 13 H 3.381945 2.139856 1.075807 2.897133 3.441633 14 H 2.666261 2.122008 1.076641 2.928282 3.456758 15 H 3.791994 3.456758 2.928282 1.076641 2.122008 16 H 4.304844 3.441633 2.897133 1.075807 2.139856 6 7 8 9 10 6 C 0.000000 7 H 2.769641 0.000000 8 H 3.107902 2.469495 0.000000 9 H 2.115735 3.427528 2.119653 0.000000 10 H 1.075104 3.285330 3.915271 3.067145 0.000000 11 H 1.074248 2.665314 3.427528 2.469495 1.829464 12 H 2.826128 1.829464 3.067145 3.915271 2.793838 13 H 4.304844 4.266264 2.477013 3.505073 4.675501 14 H 3.791994 3.720367 3.064026 3.961174 3.790330 15 H 2.666261 4.665432 3.961174 3.064026 2.461569 16 H 3.381945 5.092556 3.505073 2.477013 3.708677 11 12 13 14 15 11 H 0.000000 12 H 3.285330 0.000000 13 H 5.092556 3.708677 0.000000 14 H 4.665432 2.461569 1.801828 0.000000 15 H 3.720367 3.790330 3.445819 2.973430 0.000000 16 H 4.266264 4.675501 2.901393 3.445819 1.801828 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 0.762321 0.957339 1.222539 2 6 0 -0.407202 0.222244 1.252133 3 6 0 -0.407202 -1.151335 1.246991 4 6 0 -0.407202 -1.151335 -1.246991 5 6 0 -0.407202 0.222244 -1.252133 6 6 0 0.762321 0.957339 -1.222539 7 1 0 0.752065 2.025879 1.332657 8 1 0 -1.335393 0.734954 1.059827 9 1 0 -1.335393 0.734954 -1.059827 10 1 0 1.701027 0.463100 -1.396919 11 1 0 0.752065 2.025879 -1.332657 12 1 0 1.701027 0.463100 1.396919 13 1 0 -1.303220 -1.710813 1.450696 14 1 0 0.498027 -1.682606 1.486715 15 1 0 0.498027 -1.682606 -1.486715 16 1 0 -1.303220 -1.710813 -1.450696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4808987 3.4175368 2.2612840 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 224.8760113511 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= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 0.000000 0.008326 Ang= 0.95 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568613000 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 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 0.005125693 -0.016109560 -0.009514106 2 6 -0.009813222 0.021392160 0.020301736 3 6 -0.002283915 -0.002540070 -0.003541952 4 6 -0.004196268 -0.001364209 -0.002178053 5 6 0.029880824 -0.003014786 -0.008008231 6 6 -0.018000610 -0.001889734 0.006979673 7 1 0.002097949 -0.002316578 -0.000044830 8 1 -0.006234207 0.005581577 0.006600847 9 1 0.009002644 -0.003787208 -0.004266142 10 1 -0.001263125 0.000655038 -0.000902581 11 1 -0.001669760 0.000000099 0.002642317 12 1 -0.000179593 -0.000011200 -0.001675360 13 1 0.005299530 -0.003761521 -0.007087348 14 1 0.004482190 -0.001309065 -0.003965204 15 1 -0.004120088 0.003980275 0.002169978 16 1 -0.008128043 0.004494782 0.002489256 ------------------------------------------------------------------- Cartesian Forces: Max 0.029880824 RMS 0.008222929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013910764 RMS 0.005631068 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 --- -0.23407 0.00607 0.01443 0.01761 0.01944 Eigenvalues --- 0.02305 0.03566 0.04477 0.05554 0.05718 Eigenvalues --- 0.05764 0.05962 0.06449 0.07320 0.07491 Eigenvalues --- 0.07742 0.07786 0.07878 0.08004 0.08422 Eigenvalues --- 0.08586 0.09675 0.12948 0.15514 0.15519 Eigenvalues --- 0.15710 0.17625 0.31985 0.34421 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34462 0.34597 0.38608 0.39315 0.40641 Eigenvalues --- 0.41740 0.520731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59429 -0.53435 -0.17082 -0.17082 0.16853 R13 D35 D17 D36 D20 1 0.16853 -0.14505 0.14505 -0.14116 0.14116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05399 0.16853 -0.00176 -0.23407 2 R2 -0.57705 -0.53435 0.00000 0.00607 3 R3 0.00406 -0.00503 -0.02765 0.01443 4 R4 0.00297 -0.00472 0.00000 0.01761 5 R5 -0.05408 -0.17082 0.00000 0.01944 6 R6 -0.00002 0.02182 0.01439 0.02305 7 R7 0.57708 0.59429 0.00000 0.03566 8 R8 -0.00410 -0.00588 0.00000 0.04477 9 R9 -0.00301 -0.00208 -0.01321 0.05554 10 R10 -0.05408 -0.17082 0.00710 0.05718 11 R11 -0.00301 -0.00208 0.00000 0.05764 12 R12 -0.00410 -0.00588 0.00000 0.05962 13 R13 0.05399 0.16853 0.00092 0.06449 14 R14 -0.00002 0.02182 0.00300 0.07320 15 R15 0.00297 -0.00472 0.00000 0.07491 16 R16 0.00406 -0.00503 0.00000 0.07742 17 A1 0.11081 0.10458 -0.00462 0.07786 18 A2 -0.02083 -0.01623 0.00000 0.07878 19 A3 -0.01071 -0.02103 -0.00086 0.08004 20 A4 0.03759 0.00170 -0.00145 0.08422 21 A5 0.00160 0.02338 0.00098 0.08586 22 A6 -0.01770 -0.00536 0.00000 0.09675 23 A7 -0.00002 -0.04984 0.00000 0.12948 24 A8 -0.00960 0.03133 0.00802 0.15514 25 A9 0.00958 0.01682 0.00000 0.15519 26 A10 -0.11036 -0.11060 0.00778 0.15710 27 A11 0.03014 0.02606 0.00000 0.17625 28 A12 0.01766 0.02531 0.00987 0.31985 29 A13 -0.03779 -0.02271 -0.00296 0.34421 30 A14 -0.00210 0.00901 0.00000 0.34435 31 A15 0.02304 0.00805 0.00000 0.34435 32 A16 -0.11036 -0.11060 -0.00083 0.34437 33 A17 -0.00210 0.00901 0.00000 0.34441 34 A18 -0.03779 -0.02271 0.00000 0.34441 35 A19 0.01766 0.02531 0.00016 0.34443 36 A20 0.03014 0.02606 -0.00311 0.34462 37 A21 0.02304 0.00805 0.00000 0.34597 38 A22 -0.00002 -0.04984 0.00000 0.38608 39 A23 0.00958 0.01682 0.00689 0.39315 40 A24 -0.00960 0.03133 0.00000 0.40641 41 A25 0.11081 0.10458 -0.00606 0.41740 42 A26 0.00160 0.02338 -0.03507 0.52073 43 A27 0.03759 0.00170 0.000001000.00000 44 A28 -0.01071 -0.02103 0.000001000.00000 45 A29 -0.02083 -0.01623 0.000001000.00000 46 A30 -0.01770 -0.00536 0.000001000.00000 47 D1 0.06071 0.06654 0.000001000.00000 48 D2 0.05968 0.07225 0.000001000.00000 49 D3 0.17090 0.13122 0.000001000.00000 50 D4 0.16987 0.13694 0.000001000.00000 51 D5 -0.00389 -0.01822 0.000001000.00000 52 D6 -0.00492 -0.01251 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01169 -0.00251 0.000001000.00000 55 D9 -0.00283 -0.00219 0.000001000.00000 56 D10 0.00283 0.00219 0.000001000.00000 57 D11 -0.00886 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01169 0.00251 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00886 0.00032 0.000001000.00000 62 D16 0.06152 0.05296 0.000001000.00000 63 D17 0.17066 0.14505 0.000001000.00000 64 D18 -0.00295 0.00242 0.000001000.00000 65 D19 0.06009 0.04907 0.000001000.00000 66 D20 0.16923 0.14116 0.000001000.00000 67 D21 -0.00437 -0.00147 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01148 -0.00209 0.000001000.00000 70 D24 -0.00086 0.00150 0.000001000.00000 71 D25 0.00086 -0.00150 0.000001000.00000 72 D26 -0.01061 -0.00358 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01148 0.00209 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01061 0.00358 0.000001000.00000 77 D31 -0.06152 -0.05296 0.000001000.00000 78 D32 -0.06009 -0.04907 0.000001000.00000 79 D33 0.00295 -0.00242 0.000001000.00000 80 D34 0.00437 0.00147 0.000001000.00000 81 D35 -0.17066 -0.14505 0.000001000.00000 82 D36 -0.16923 -0.14116 0.000001000.00000 83 D37 -0.06071 -0.06654 0.000001000.00000 84 D38 0.00389 0.01822 0.000001000.00000 85 D39 -0.17090 -0.13122 0.000001000.00000 86 D40 -0.05968 -0.07225 0.000001000.00000 87 D41 0.00492 0.01251 0.000001000.00000 88 D42 -0.16987 -0.13694 0.000001000.00000 RFO step: Lambda0=1.329995780D-05 Lambda=-2.83474771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06556338 RMS(Int)= 0.00218362 Iteration 2 RMS(Cart)= 0.00299593 RMS(Int)= 0.00069212 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00069211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069211 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 -0.01082 0.00000 -0.00432 -0.00431 2.60668 R2 4.62053 0.00115 0.00000 -0.15782 -0.15772 4.46280 R3 2.03004 -0.00197 0.00000 -0.00294 -0.00294 2.02709 R4 2.03165 -0.00125 0.00000 -0.00131 -0.00131 2.03034 R5 2.59571 -0.00592 0.00000 -0.00371 -0.00371 2.59199 R6 2.03652 -0.00385 0.00000 -0.00101 -0.00101 2.03551 R7 4.71294 0.00092 0.00000 -0.16641 -0.16651 4.54644 R8 2.03298 -0.00200 0.00000 -0.00430 -0.00430 2.02868 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59571 -0.00592 0.00000 -0.00371 -0.00371 2.59199 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00200 0.00000 -0.00430 -0.00430 2.02868 R13 2.61099 -0.01082 0.00000 -0.00432 -0.00431 2.60668 R14 2.03652 -0.00385 0.00000 -0.00101 -0.00101 2.03551 R15 2.03165 -0.00125 0.00000 -0.00131 -0.00131 2.03034 R16 2.03004 -0.00197 0.00000 -0.00294 -0.00294 2.02709 A1 1.59222 0.00755 0.00000 0.05625 0.05631 1.64852 A2 2.11639 -0.00086 0.00000 -0.00094 -0.00139 2.11501 A3 2.08404 0.00012 0.00000 0.00023 0.00103 2.08508 A4 1.67348 0.00268 0.00000 -0.00135 -0.00153 1.67196 A5 1.73371 -0.00988 0.00000 -0.05003 -0.05018 1.68354 A6 2.03642 0.00052 0.00000 -0.00143 -0.00182 2.03460 A7 2.13170 0.00743 0.00000 -0.00442 -0.00488 2.12682 A8 2.06247 -0.00434 0.00000 -0.00218 -0.00262 2.05985 A9 2.06585 -0.00417 0.00000 -0.00438 -0.00482 2.06104 A10 1.57454 0.00755 0.00000 0.05819 0.05825 1.63279 A11 2.11688 -0.00105 0.00000 -0.00054 -0.00023 2.11665 A12 2.08589 -0.00039 0.00000 0.00251 0.00365 2.08954 A13 1.76130 -0.00072 0.00000 -0.03561 -0.03596 1.72534 A14 1.79534 -0.01242 0.00000 -0.08430 -0.08460 1.71073 A15 1.98394 0.00369 0.00000 0.02439 0.02149 2.00544 A16 1.57454 0.00755 0.00000 0.05819 0.05825 1.63279 A17 1.79534 -0.01242 0.00000 -0.08430 -0.08460 1.71073 A18 1.76130 -0.00072 0.00000 -0.03561 -0.03596 1.72534 A19 2.08589 -0.00039 0.00000 0.00251 0.00365 2.08954 A20 2.11688 -0.00105 0.00000 -0.00054 -0.00023 2.11665 A21 1.98394 0.00369 0.00000 0.02439 0.02149 2.00544 A22 2.13170 0.00743 0.00000 -0.00442 -0.00488 2.12682 A23 2.06585 -0.00417 0.00000 -0.00438 -0.00482 2.06104 A24 2.06247 -0.00434 0.00000 -0.00218 -0.00262 2.05985 A25 1.59222 0.00755 0.00000 0.05625 0.05631 1.64852 A26 1.73371 -0.00988 0.00000 -0.05003 -0.05018 1.68354 A27 1.67348 0.00268 0.00000 -0.00135 -0.00153 1.67196 A28 2.08404 0.00012 0.00000 0.00023 0.00103 2.08508 A29 2.11639 -0.00086 0.00000 -0.00094 -0.00139 2.11501 A30 2.03642 0.00052 0.00000 -0.00143 -0.00182 2.03460 D1 1.55292 -0.01391 0.00000 -0.10397 -0.10399 1.44893 D2 -1.35519 -0.00794 0.00000 -0.04893 -0.04892 -1.40411 D3 -3.02613 -0.00621 0.00000 -0.07104 -0.07103 -3.09716 D4 0.34895 -0.00023 0.00000 -0.01600 -0.01597 0.33299 D5 -0.21751 -0.00688 0.00000 -0.07875 -0.07886 -0.29636 D6 -3.12561 -0.00091 0.00000 -0.02371 -0.02379 3.13379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09582 -0.00047 0.00000 -0.00561 -0.00479 -2.10061 D9 2.12234 0.00038 0.00000 0.00648 0.00692 2.12926 D10 -2.12234 -0.00038 0.00000 -0.00648 -0.00692 -2.12926 D11 2.06502 -0.00085 0.00000 -0.01209 -0.01170 2.05332 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09582 0.00047 0.00000 0.00561 0.00479 2.10061 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06502 0.00085 0.00000 0.01209 0.01170 -2.05332 D16 -1.54315 0.01382 0.00000 0.10292 0.10289 -1.44025 D17 2.94348 0.01010 0.00000 0.10864 0.10874 3.05222 D18 0.28858 0.00379 0.00000 0.03972 0.03961 0.32819 D19 1.36452 0.00782 0.00000 0.04806 0.04807 1.41259 D20 -0.43204 0.00410 0.00000 0.05378 0.05391 -0.37812 D21 -3.08694 -0.00222 0.00000 -0.01514 -0.01521 -3.10215 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10152 -0.00011 0.00000 0.00648 0.00491 2.10643 D24 -2.12897 -0.00056 0.00000 -0.00837 -0.00763 -2.13660 D25 2.12897 0.00056 0.00000 0.00837 0.00763 2.13660 D26 -2.05270 0.00046 0.00000 0.01485 0.01254 -2.04015 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10152 0.00011 0.00000 -0.00648 -0.00491 -2.10643 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05270 -0.00046 0.00000 -0.01485 -0.01254 2.04015 D31 1.54315 -0.01382 0.00000 -0.10292 -0.10289 1.44025 D32 -1.36452 -0.00782 0.00000 -0.04806 -0.04807 -1.41259 D33 -0.28858 -0.00379 0.00000 -0.03972 -0.03961 -0.32819 D34 3.08694 0.00222 0.00000 0.01514 0.01521 3.10215 D35 -2.94348 -0.01010 0.00000 -0.10864 -0.10874 -3.05222 D36 0.43204 -0.00410 0.00000 -0.05378 -0.05391 0.37812 D37 -1.55292 0.01391 0.00000 0.10397 0.10399 -1.44893 D38 0.21751 0.00688 0.00000 0.07875 0.07886 0.29636 D39 3.02613 0.00621 0.00000 0.07104 0.07103 3.09716 D40 1.35519 0.00794 0.00000 0.04893 0.04892 1.40411 D41 3.12561 0.00091 0.00000 0.02371 0.02379 -3.13379 D42 -0.34895 0.00023 0.00000 0.01600 0.01597 -0.33299 Item Value Threshold Converged? Maximum Force 0.013911 0.000450 NO RMS Force 0.005631 0.000300 NO Maximum Displacement 0.197587 0.001800 NO RMS Displacement 0.065635 0.001200 NO Predicted change in Energy=-1.481568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769115 2.549957 -0.984448 2 6 0 -1.390326 1.369921 -0.631827 3 6 0 -0.969986 0.622211 0.438496 4 6 0 0.781541 -0.454763 -0.810701 5 6 0 0.484939 0.216864 -1.969274 6 6 0 0.950193 1.492795 -2.210666 7 1 0 -1.131722 3.146725 -1.798726 8 1 0 -2.033948 0.900564 -1.356877 9 1 0 -0.330497 -0.146848 -2.571786 10 1 0 1.767485 1.876345 -1.628187 11 1 0 0.745318 1.992577 -3.137439 12 1 0 -0.127820 3.041724 -0.276447 13 1 0 -1.508709 -0.251029 0.754242 14 1 0 -0.356831 1.074725 1.196904 15 1 0 1.613047 -0.136507 -0.208021 16 1 0 0.483424 -1.475945 -0.666556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379395 0.000000 3 C 2.404439 1.371623 0.000000 4 C 3.385715 2.842265 2.405870 0.000000 5 C 2.825926 2.575834 2.842265 1.371623 0.000000 6 C 2.361614 2.825926 3.385715 2.404439 1.379395 7 H 1.072690 2.141392 3.377054 4.196127 3.350636 8 H 2.111635 1.077145 2.105436 3.172097 2.680908 9 H 3.159872 2.680908 3.172097 2.105436 1.077145 10 H 2.702312 3.349771 3.652092 2.659780 2.124886 11 H 2.690641 3.350636 4.196127 3.377054 2.141392 12 H 1.074411 2.124886 2.659780 3.652092 3.349771 13 H 3.378693 2.136044 1.073529 2.781331 3.407506 14 H 2.665443 2.121205 1.075133 2.768700 3.386618 15 H 3.673503 3.386618 2.768700 1.075133 2.121205 16 H 4.228215 3.407506 2.781331 1.073529 2.136044 6 7 8 9 10 6 C 0.000000 7 H 2.690641 0.000000 8 H 3.159872 2.460586 0.000000 9 H 2.111635 3.476667 2.339834 0.000000 10 H 1.074411 3.169913 3.934037 3.063530 0.000000 11 H 1.072690 2.578273 3.476667 2.460586 1.826520 12 H 2.702312 1.826520 3.063530 3.934037 2.603360 13 H 4.228215 4.266673 2.461477 3.530085 4.575493 14 H 3.673503 3.723901 3.060204 3.961812 3.624424 15 H 2.665443 4.565491 3.961812 3.060204 2.468257 16 H 3.378693 5.025892 3.530085 2.461477 3.716369 11 12 13 14 15 11 H 0.000000 12 H 3.169913 0.000000 13 H 5.025892 3.716369 0.000000 14 H 4.565491 2.468257 1.811187 0.000000 15 H 3.723901 3.624424 3.268704 2.705793 0.000000 16 H 4.266673 4.575493 2.736363 3.268704 1.811187 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 0.756557 0.957056 1.180807 2 6 0 -0.405079 0.220946 1.287917 3 6 0 -0.405079 -1.148042 1.202935 4 6 0 -0.405079 -1.148042 -1.202935 5 6 0 -0.405079 0.220946 -1.287917 6 6 0 0.756557 0.957056 -1.180807 7 1 0 0.749774 2.024241 1.289136 8 1 0 -1.343490 0.736408 1.169917 9 1 0 -1.343490 0.736408 -1.169917 10 1 0 1.705387 0.467698 -1.301680 11 1 0 0.749774 2.024241 -1.289136 12 1 0 1.705387 0.467698 1.301680 13 1 0 -1.300508 -1.716694 1.368182 14 1 0 0.510438 -1.691414 1.352896 15 1 0 0.510438 -1.691414 -1.352896 16 1 0 -1.300508 -1.716694 -1.368182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4938091 3.5193168 2.3093906 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 226.2146587164 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= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001092 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583559715 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 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 0.007385827 -0.012412846 -0.010681853 2 6 -0.005421992 0.014100900 0.015328017 3 6 0.001247032 -0.004703535 -0.004881458 4 6 -0.006831059 0.000263496 0.000879871 5 6 0.021104606 -0.002209689 -0.003590869 6 6 -0.016609652 0.002341416 0.006431827 7 1 0.000114716 -0.000524309 0.000443458 8 1 -0.004901986 0.004266730 0.004838799 9 1 0.006733520 -0.002887672 -0.003459695 10 1 -0.000207496 0.000439764 -0.001112121 11 1 -0.000013363 -0.000445556 0.000534804 12 1 -0.000541695 0.000645255 -0.000873769 13 1 0.002312769 -0.002019774 -0.003844649 14 1 0.002161562 -0.000801215 -0.002009020 15 1 -0.002170848 0.001862684 0.001080873 16 1 -0.004361942 0.002084351 0.000915784 ------------------------------------------------------------------- Cartesian Forces: Max 0.021104606 RMS 0.006240280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010203593 RMS 0.003837031 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 --- -0.23364 0.00599 0.01381 0.01693 0.01963 Eigenvalues --- 0.02304 0.03707 0.04724 0.05516 0.05781 Eigenvalues --- 0.05882 0.06092 0.06574 0.07163 0.07458 Eigenvalues --- 0.07733 0.07891 0.07895 0.07944 0.08669 Eigenvalues --- 0.08834 0.09250 0.13608 0.15308 0.15345 Eigenvalues --- 0.15664 0.17984 0.31823 0.34423 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34463 0.34597 0.38564 0.39212 0.40605 Eigenvalues --- 0.41735 0.517511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59539 -0.53934 -0.17050 -0.17050 0.16826 R13 D35 D17 D36 D20 1 0.16826 -0.14406 0.14406 -0.14096 0.14096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05423 0.16826 -0.00011 -0.23364 2 R2 -0.57745 -0.53934 0.00000 0.00599 3 R3 0.00422 -0.00505 -0.02298 0.01381 4 R4 0.00311 -0.00474 0.00000 0.01693 5 R5 -0.05368 -0.17050 0.00000 0.01963 6 R6 0.00010 0.02187 0.00955 0.02304 7 R7 0.57843 0.59539 0.00000 0.03707 8 R8 -0.00395 -0.00590 0.00000 0.04724 9 R9 -0.00287 -0.00211 -0.00385 0.05516 10 R10 -0.05368 -0.17050 0.00000 0.05781 11 R11 -0.00287 -0.00211 0.00930 0.05882 12 R12 -0.00395 -0.00590 0.00000 0.06092 13 R13 0.05423 0.16826 0.00085 0.06574 14 R14 0.00010 0.02187 -0.00226 0.07163 15 R15 0.00311 -0.00474 0.00000 0.07458 16 R16 0.00422 -0.00505 0.00000 0.07733 17 A1 0.10924 0.10501 -0.00084 0.07891 18 A2 -0.02409 -0.01853 0.00000 0.07895 19 A3 -0.00960 -0.02000 -0.00059 0.07944 20 A4 0.03903 0.00254 -0.00063 0.08669 21 A5 0.00233 0.02228 0.00040 0.08834 22 A6 -0.01695 -0.00514 0.00000 0.09250 23 A7 0.00021 -0.04844 0.00000 0.13608 24 A8 -0.00928 0.03028 0.00000 0.15308 25 A9 0.00929 0.01602 0.00304 0.15345 26 A10 -0.11075 -0.10469 -0.00681 0.15664 27 A11 0.02901 0.02382 0.00000 0.17984 28 A12 0.01247 0.02071 0.00753 0.31823 29 A13 -0.03799 -0.02619 -0.00095 0.34423 30 A14 -0.00048 0.00779 0.00000 0.34435 31 A15 0.01947 0.00619 0.00000 0.34435 32 A16 -0.11075 -0.10469 -0.00031 0.34437 33 A17 -0.00048 0.00779 0.00000 0.34441 34 A18 -0.03799 -0.02619 0.00000 0.34441 35 A19 0.01247 0.02071 -0.00013 0.34443 36 A20 0.02901 0.02382 -0.00124 0.34463 37 A21 0.01947 0.00619 0.00000 0.34597 38 A22 0.00021 -0.04844 0.00000 0.38564 39 A23 0.00929 0.01602 0.00645 0.39212 40 A24 -0.00928 0.03028 0.00000 0.40605 41 A25 0.10924 0.10501 -0.00220 0.41735 42 A26 0.00233 0.02228 -0.02015 0.51751 43 A27 0.03903 0.00254 0.000001000.00000 44 A28 -0.00960 -0.02000 0.000001000.00000 45 A29 -0.02409 -0.01853 0.000001000.00000 46 A30 -0.01695 -0.00514 0.000001000.00000 47 D1 0.06204 0.06506 0.000001000.00000 48 D2 0.05968 0.07040 0.000001000.00000 49 D3 0.17231 0.13053 0.000001000.00000 50 D4 0.16995 0.13587 0.000001000.00000 51 D5 -0.00313 -0.01895 0.000001000.00000 52 D6 -0.00548 -0.01361 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00990 -0.00169 0.000001000.00000 55 D9 -0.00005 -0.00077 0.000001000.00000 56 D10 0.00005 0.00077 0.000001000.00000 57 D11 -0.00985 -0.00091 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00990 0.00169 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00985 0.00091 0.000001000.00000 62 D16 0.05930 0.05110 0.000001000.00000 63 D17 0.16907 0.14406 0.000001000.00000 64 D18 -0.00490 0.00161 0.000001000.00000 65 D19 0.05872 0.04801 0.000001000.00000 66 D20 0.16849 0.14096 0.000001000.00000 67 D21 -0.00548 -0.00148 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00955 0.00137 0.000001000.00000 70 D24 0.00157 0.00351 0.000001000.00000 71 D25 -0.00157 -0.00351 0.000001000.00000 72 D26 -0.01112 -0.00214 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00955 -0.00137 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01112 0.00214 0.000001000.00000 77 D31 -0.05930 -0.05110 0.000001000.00000 78 D32 -0.05872 -0.04801 0.000001000.00000 79 D33 0.00490 -0.00161 0.000001000.00000 80 D34 0.00548 0.00148 0.000001000.00000 81 D35 -0.16907 -0.14406 0.000001000.00000 82 D36 -0.16849 -0.14096 0.000001000.00000 83 D37 -0.06204 -0.06506 0.000001000.00000 84 D38 0.00313 0.01895 0.000001000.00000 85 D39 -0.17231 -0.13053 0.000001000.00000 86 D40 -0.05968 -0.07040 0.000001000.00000 87 D41 0.00548 0.01361 0.000001000.00000 88 D42 -0.16995 -0.13587 0.000001000.00000 RFO step: Lambda0=5.139503796D-08 Lambda=-2.03101556D-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)= 0.06179793 RMS(Int)= 0.00194505 Iteration 2 RMS(Cart)= 0.00280133 RMS(Int)= 0.00046373 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00046371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046371 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60668 -0.00470 0.00000 0.00114 0.00114 2.60782 R2 4.46280 -0.00207 0.00000 -0.16962 -0.16959 4.29321 R3 2.02709 -0.00067 0.00000 -0.00054 -0.00054 2.02655 R4 2.03034 -0.00060 0.00000 -0.00057 -0.00057 2.02978 R5 2.59199 -0.00259 0.00000 0.00112 0.00112 2.59311 R6 2.03551 -0.00219 0.00000 0.00045 0.00045 2.03596 R7 4.54644 -0.00116 0.00000 -0.17757 -0.17760 4.36884 R8 2.02868 -0.00065 0.00000 -0.00145 -0.00145 2.02722 R9 2.03171 -0.00052 0.00000 -0.00139 -0.00139 2.03031 R10 2.59199 -0.00259 0.00000 0.00112 0.00112 2.59311 R11 2.03171 -0.00052 0.00000 -0.00139 -0.00139 2.03031 R12 2.02868 -0.00065 0.00000 -0.00145 -0.00145 2.02722 R13 2.60668 -0.00470 0.00000 0.00114 0.00114 2.60782 R14 2.03551 -0.00219 0.00000 0.00045 0.00045 2.03596 R15 2.03034 -0.00060 0.00000 -0.00057 -0.00057 2.02978 R16 2.02709 -0.00067 0.00000 -0.00054 -0.00054 2.02655 A1 1.64852 0.00530 0.00000 0.05456 0.05413 1.70265 A2 2.11501 -0.00089 0.00000 -0.00373 -0.00485 2.11016 A3 2.08508 0.00025 0.00000 -0.00036 0.00030 2.08538 A4 1.67196 0.00307 0.00000 0.01743 0.01751 1.68946 A5 1.68354 -0.00690 0.00000 -0.04622 -0.04613 1.63741 A6 2.03460 0.00007 0.00000 -0.00514 -0.00512 2.02948 A7 2.12682 0.00484 0.00000 -0.00276 -0.00314 2.12368 A8 2.05985 -0.00306 0.00000 -0.00453 -0.00472 2.05512 A9 2.06104 -0.00264 0.00000 -0.00302 -0.00325 2.05778 A10 1.63279 0.00507 0.00000 0.05635 0.05592 1.68871 A11 2.11665 -0.00083 0.00000 -0.00298 -0.00312 2.11353 A12 2.08954 0.00000 0.00000 0.00137 0.00251 2.09205 A13 1.72534 0.00079 0.00000 -0.01097 -0.01095 1.71439 A14 1.71073 -0.00852 0.00000 -0.07374 -0.07368 1.63706 A15 2.00544 0.00173 0.00000 0.01142 0.01022 2.01565 A16 1.63279 0.00507 0.00000 0.05635 0.05592 1.68871 A17 1.71073 -0.00852 0.00000 -0.07374 -0.07368 1.63706 A18 1.72534 0.00079 0.00000 -0.01097 -0.01095 1.71439 A19 2.08954 0.00000 0.00000 0.00137 0.00251 2.09205 A20 2.11665 -0.00083 0.00000 -0.00298 -0.00312 2.11353 A21 2.00544 0.00173 0.00000 0.01142 0.01022 2.01565 A22 2.12682 0.00484 0.00000 -0.00276 -0.00314 2.12368 A23 2.06104 -0.00264 0.00000 -0.00302 -0.00325 2.05778 A24 2.05985 -0.00306 0.00000 -0.00453 -0.00472 2.05512 A25 1.64852 0.00530 0.00000 0.05456 0.05413 1.70265 A26 1.68354 -0.00690 0.00000 -0.04622 -0.04613 1.63741 A27 1.67196 0.00307 0.00000 0.01743 0.01751 1.68946 A28 2.08508 0.00025 0.00000 -0.00036 0.00030 2.08538 A29 2.11501 -0.00089 0.00000 -0.00373 -0.00485 2.11016 A30 2.03460 0.00007 0.00000 -0.00514 -0.00512 2.02948 D1 1.44893 -0.01014 0.00000 -0.10117 -0.10127 1.34766 D2 -1.40411 -0.00623 0.00000 -0.05971 -0.05974 -1.46384 D3 -3.09716 -0.00335 0.00000 -0.04704 -0.04721 3.13881 D4 0.33299 0.00055 0.00000 -0.00558 -0.00568 0.32730 D5 -0.29636 -0.00528 0.00000 -0.07943 -0.07948 -0.37584 D6 3.13379 -0.00138 0.00000 -0.03797 -0.03795 3.09584 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10061 -0.00011 0.00000 -0.00204 -0.00123 -2.10184 D9 2.12926 0.00046 0.00000 0.00809 0.00909 2.13835 D10 -2.12926 -0.00046 0.00000 -0.00809 -0.00909 -2.13835 D11 2.05332 -0.00058 0.00000 -0.01014 -0.01032 2.04300 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10061 0.00011 0.00000 0.00204 0.00123 2.10184 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05332 0.00058 0.00000 0.01014 0.01032 -2.04300 D16 -1.44025 0.01020 0.00000 0.10010 0.10017 -1.34008 D17 3.05222 0.00621 0.00000 0.07786 0.07800 3.13022 D18 0.32819 0.00329 0.00000 0.04794 0.04795 0.37614 D19 1.41259 0.00623 0.00000 0.05837 0.05835 1.47094 D20 -0.37812 0.00224 0.00000 0.03613 0.03618 -0.34195 D21 -3.10215 -0.00068 0.00000 0.00621 0.00612 -3.09603 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10643 -0.00031 0.00000 0.00121 0.00002 2.10646 D24 -2.13660 -0.00042 0.00000 -0.00767 -0.00776 -2.14436 D25 2.13660 0.00042 0.00000 0.00767 0.00776 2.14436 D26 -2.04015 0.00011 0.00000 0.00888 0.00779 -2.03237 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10643 0.00031 0.00000 -0.00121 -0.00002 -2.10646 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04015 -0.00011 0.00000 -0.00888 -0.00779 2.03237 D31 1.44025 -0.01020 0.00000 -0.10010 -0.10017 1.34008 D32 -1.41259 -0.00623 0.00000 -0.05837 -0.05835 -1.47094 D33 -0.32819 -0.00329 0.00000 -0.04794 -0.04795 -0.37614 D34 3.10215 0.00068 0.00000 -0.00621 -0.00612 3.09603 D35 -3.05222 -0.00621 0.00000 -0.07786 -0.07800 -3.13022 D36 0.37812 -0.00224 0.00000 -0.03613 -0.03618 0.34195 D37 -1.44893 0.01014 0.00000 0.10117 0.10127 -1.34766 D38 0.29636 0.00528 0.00000 0.07943 0.07948 0.37584 D39 3.09716 0.00335 0.00000 0.04704 0.04721 -3.13881 D40 1.40411 0.00623 0.00000 0.05971 0.05974 1.46384 D41 -3.13379 0.00138 0.00000 0.03797 0.03795 -3.09584 D42 -0.33299 -0.00055 0.00000 0.00558 0.00568 -0.32730 Item Value Threshold Converged? Maximum Force 0.010204 0.000450 NO RMS Force 0.003837 0.000300 NO Maximum Displacement 0.176156 0.001800 NO RMS Displacement 0.061722 0.001200 NO Predicted change in Energy=-1.033130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739411 2.527681 -1.010016 2 6 0 -1.405508 1.386855 -0.610988 3 6 0 -0.938291 0.600035 0.411554 4 6 0 0.744815 -0.434868 -0.788845 5 6 0 0.512643 0.207428 -1.979021 6 6 0 0.914560 1.510693 -2.189635 7 1 0 -1.114425 3.132202 -1.812493 8 1 0 -2.113682 0.953392 -1.297537 9 1 0 -0.246415 -0.194747 -2.629280 10 1 0 1.699285 1.926138 -1.585214 11 1 0 0.724405 2.001548 -3.123954 12 1 0 -0.058782 3.007133 -0.331352 13 1 0 -1.469142 -0.279314 0.721002 14 1 0 -0.263613 1.012692 1.138776 15 1 0 1.523072 -0.085899 -0.135496 16 1 0 0.437483 -1.451653 -0.638811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379998 0.000000 3 C 2.403379 1.372213 0.000000 4 C 3.320925 2.823862 2.311889 0.000000 5 C 2.808947 2.634742 2.823862 1.372213 0.000000 6 C 2.271869 2.808947 3.320925 2.403379 1.379998 7 H 1.072404 2.138827 3.374800 4.150737 3.351027 8 H 2.109425 1.077381 2.104138 3.218236 2.813977 9 H 3.205725 2.813977 3.218236 2.104138 1.077381 10 H 2.576809 3.298437 3.564048 2.668251 2.125363 11 H 2.624559 3.351027 4.150737 3.374800 2.138827 12 H 1.074111 2.125363 2.668251 3.564048 3.298437 13 H 3.377596 2.134096 1.072761 2.684296 3.384452 14 H 2.671869 2.122638 1.074396 2.613059 3.312353 15 H 3.565728 3.312353 2.613059 1.074396 2.122638 16 H 4.166290 3.384452 2.684296 1.072761 2.134096 6 7 8 9 10 6 C 0.000000 7 H 2.624559 0.000000 8 H 3.205725 2.451715 0.000000 9 H 2.109425 3.534002 2.564849 0.000000 10 H 1.074111 3.069725 3.945594 3.061695 0.000000 11 H 1.072404 2.525788 3.534002 2.451715 1.823130 12 H 2.576809 1.823130 3.061695 3.945594 2.414854 13 H 4.166290 4.264137 2.451428 3.567437 4.496842 14 H 3.565728 3.731781 3.059721 3.956823 3.479579 15 H 2.671869 4.486077 3.956823 3.059721 2.486167 16 H 3.377596 4.979727 3.567437 2.451428 3.727908 11 12 13 14 15 11 H 0.000000 12 H 3.069725 0.000000 13 H 4.979727 3.727908 0.000000 14 H 4.486077 2.486167 1.815796 0.000000 15 H 3.731781 3.479579 3.118388 2.454163 0.000000 16 H 4.264137 4.496842 2.618910 3.118388 1.815796 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 0.195748 1.202770 1.135934 2 6 0 -0.452499 -0.001908 1.317371 3 6 0 0.195748 -1.200526 1.155944 4 6 0 0.195748 -1.200526 -1.155944 5 6 0 -0.452499 -0.001908 -1.317371 6 6 0 0.195748 1.202770 -1.135934 7 1 0 -0.323701 2.132343 1.262894 8 1 0 -1.529314 -0.002376 1.282424 9 1 0 -1.529314 -0.002376 -1.282424 10 1 0 1.266728 1.242815 -1.207427 11 1 0 -0.323701 2.132343 -1.262894 12 1 0 1.266728 1.242815 1.207427 13 1 0 -0.314625 -2.131531 1.309455 14 1 0 1.266934 -1.243274 1.227081 15 1 0 1.266934 -1.243274 -1.227081 16 1 0 -0.314625 -2.131531 -1.309455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041257 3.6360936 2.3559692 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 227.5782540826 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968405 0.000000 0.000000 -0.249382 Ang= -28.88 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593702726 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.007878962 -0.009724736 -0.010244834 2 6 -0.003186105 0.008789440 0.012080019 3 6 0.001734134 -0.004179862 -0.005847619 4 6 -0.007249413 0.001343913 0.000559486 5 6 0.015052873 -0.002425285 -0.000928100 6 6 -0.014556779 0.004070479 0.005756434 7 1 -0.000812739 0.000461573 0.000934606 8 1 -0.003474208 0.003350336 0.004098260 9 1 0.005490647 -0.002161945 -0.002295514 10 1 0.000903789 -0.000234613 -0.001571309 11 1 0.001056221 -0.000687607 -0.000398344 12 1 -0.001395116 0.001178931 0.000068280 13 1 0.000504330 -0.000678089 -0.001542383 14 1 -0.000018256 0.000045495 -0.000424284 15 1 -0.000290018 0.000212595 -0.000230462 16 1 -0.001638321 0.000639376 -0.000014236 ------------------------------------------------------------------- Cartesian Forces: Max 0.015052873 RMS 0.004991930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007201064 RMS 0.002586798 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 --- -0.23320 0.00594 0.01519 0.01607 0.01977 Eigenvalues --- 0.02298 0.03831 0.04975 0.05387 0.05811 Eigenvalues --- 0.06167 0.06203 0.06545 0.06895 0.07126 Eigenvalues --- 0.07920 0.07994 0.08011 0.08056 0.08872 Eigenvalues --- 0.08949 0.09089 0.14337 0.15137 0.15171 Eigenvalues --- 0.15761 0.18386 0.31662 0.34424 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34464 0.34597 0.38506 0.39115 0.40586 Eigenvalues --- 0.41705 0.515861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58939 -0.55131 -0.16987 -0.16987 0.16796 R13 D35 D17 D36 D20 1 0.16796 -0.14550 0.14550 -0.14160 0.14160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05423 0.16796 0.00242 -0.23320 2 R2 -0.57741 -0.55131 0.00000 0.00594 3 R3 0.00432 -0.00507 -0.01636 0.01519 4 R4 0.00320 -0.00475 0.00000 0.01607 5 R5 -0.05331 -0.16987 0.00000 0.01977 6 R6 0.00016 0.02200 0.00606 0.02298 7 R7 0.58113 0.58939 0.00000 0.03831 8 R8 -0.00386 -0.00596 0.00000 0.04975 9 R9 -0.00278 -0.00216 -0.00123 0.05387 10 R10 -0.05331 -0.16987 0.00000 0.05811 11 R11 -0.00278 -0.00216 0.00000 0.06167 12 R12 -0.00386 -0.00596 -0.00529 0.06203 13 R13 0.05423 0.16796 -0.00038 0.06545 14 R14 0.00016 0.02200 -0.00142 0.06895 15 R15 0.00320 -0.00475 0.00000 0.07126 16 R16 0.00432 -0.00507 0.00000 0.07920 17 A1 0.10798 0.10727 -0.00024 0.07994 18 A2 -0.02924 -0.02251 0.00000 0.08011 19 A3 -0.00942 -0.01976 0.00015 0.08056 20 A4 0.04048 0.00423 0.00000 0.08872 21 A5 0.00278 0.01958 0.00033 0.08949 22 A6 -0.01699 -0.00598 -0.00014 0.09089 23 A7 0.00036 -0.04692 0.00000 0.14337 24 A8 -0.00864 0.02929 0.00000 0.15137 25 A9 0.00880 0.01476 0.00123 0.15171 26 A10 -0.11134 -0.09746 -0.00550 0.15761 27 A11 0.03059 0.02368 0.00000 0.18386 28 A12 0.00885 0.01802 0.00495 0.31662 29 A13 -0.03859 -0.03025 -0.00031 0.34424 30 A14 0.00136 0.00433 0.00000 0.34435 31 A15 0.01719 0.00550 0.00000 0.34435 32 A16 -0.11134 -0.09746 -0.00014 0.34437 33 A17 0.00136 0.00433 0.00000 0.34441 34 A18 -0.03859 -0.03025 0.00000 0.34441 35 A19 0.00885 0.01802 -0.00021 0.34443 36 A20 0.03059 0.02368 -0.00037 0.34464 37 A21 0.01719 0.00550 0.00000 0.34597 38 A22 0.00036 -0.04692 0.00000 0.38506 39 A23 0.00880 0.01476 0.00481 0.39115 40 A24 -0.00864 0.02929 0.00000 0.40586 41 A25 0.10798 0.10727 0.00022 0.41705 42 A26 0.00278 0.01958 -0.01293 0.51586 43 A27 0.04048 0.00423 0.000001000.00000 44 A28 -0.00942 -0.01976 0.000001000.00000 45 A29 -0.02924 -0.02251 0.000001000.00000 46 A30 -0.01699 -0.00599 0.000001000.00000 47 D1 0.06272 0.05948 0.000001000.00000 48 D2 0.05934 0.06598 0.000001000.00000 49 D3 0.17270 0.12746 0.000001000.00000 50 D4 0.16932 0.13395 0.000001000.00000 51 D5 -0.00243 -0.02261 0.000001000.00000 52 D6 -0.00580 -0.01611 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00768 -0.00026 0.000001000.00000 55 D9 0.00362 0.00195 0.000001000.00000 56 D10 -0.00362 -0.00195 0.000001000.00000 57 D11 -0.01130 -0.00222 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00768 0.00026 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01130 0.00222 0.000001000.00000 62 D16 0.05653 0.05226 0.000001000.00000 63 D17 0.16693 0.14550 0.000001000.00000 64 D18 -0.00661 0.00275 0.000001000.00000 65 D19 0.05676 0.04835 0.000001000.00000 66 D20 0.16716 0.14160 0.000001000.00000 67 D21 -0.00639 -0.00115 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00717 0.00473 0.000001000.00000 70 D24 0.00500 0.00677 0.000001000.00000 71 D25 -0.00500 -0.00677 0.000001000.00000 72 D26 -0.01218 -0.00204 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00717 -0.00473 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01218 0.00204 0.000001000.00000 77 D31 -0.05653 -0.05226 0.000001000.00000 78 D32 -0.05676 -0.04835 0.000001000.00000 79 D33 0.00661 -0.00275 0.000001000.00000 80 D34 0.00639 0.00115 0.000001000.00000 81 D35 -0.16693 -0.14550 0.000001000.00000 82 D36 -0.16716 -0.14160 0.000001000.00000 83 D37 -0.06272 -0.05948 0.000001000.00000 84 D38 0.00243 0.02261 0.000001000.00000 85 D39 -0.17270 -0.12746 0.000001000.00000 86 D40 -0.05934 -0.06598 0.000001000.00000 87 D41 0.00580 0.01611 0.000001000.00000 88 D42 -0.16932 -0.13395 0.000001000.00000 RFO step: Lambda0=2.519899264D-05 Lambda=-1.19697928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.05812044 RMS(Int)= 0.00206866 Iteration 2 RMS(Cart)= 0.00296112 RMS(Int)= 0.00051330 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00051328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051328 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60782 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 4.29321 -0.00224 0.00000 -0.16755 -0.16754 4.12567 R3 2.02655 -0.00015 0.00000 0.00059 0.00059 2.02714 R4 2.02978 -0.00031 0.00000 -0.00027 -0.00027 2.02951 R5 2.59311 -0.00224 0.00000 0.00362 0.00361 2.59672 R6 2.03596 -0.00168 0.00000 0.00010 0.00010 2.03606 R7 4.36884 0.00055 0.00000 -0.18979 -0.18980 4.17904 R8 2.02722 -0.00014 0.00000 -0.00019 -0.00019 2.02703 R9 2.03031 -0.00028 0.00000 -0.00115 -0.00115 2.02916 R10 2.59311 -0.00224 0.00000 0.00362 0.00361 2.59672 R11 2.03031 -0.00028 0.00000 -0.00115 -0.00115 2.02916 R12 2.02722 -0.00014 0.00000 -0.00019 -0.00019 2.02703 R13 2.60782 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03596 -0.00168 0.00000 0.00010 0.00010 2.03606 R15 2.02978 -0.00031 0.00000 -0.00027 -0.00027 2.02951 R16 2.02655 -0.00015 0.00000 0.00059 0.00059 2.02714 A1 1.70265 0.00367 0.00000 0.05558 0.05501 1.75767 A2 2.11016 -0.00088 0.00000 -0.00662 -0.00853 2.10163 A3 2.08538 0.00000 0.00000 -0.00423 -0.00404 2.08133 A4 1.68946 0.00285 0.00000 0.03116 0.03122 1.72068 A5 1.63741 -0.00400 0.00000 -0.03302 -0.03272 1.60469 A6 2.02948 -0.00010 0.00000 -0.00946 -0.00949 2.02000 A7 2.12368 0.00258 0.00000 -0.00865 -0.00905 2.11462 A8 2.05512 -0.00167 0.00000 -0.00201 -0.00216 2.05296 A9 2.05778 -0.00155 0.00000 -0.00041 -0.00059 2.05720 A10 1.68871 0.00316 0.00000 0.06005 0.05946 1.74816 A11 2.11353 -0.00065 0.00000 -0.00479 -0.00575 2.10778 A12 2.09205 -0.00012 0.00000 -0.00418 -0.00321 2.08884 A13 1.71439 0.00166 0.00000 0.01076 0.01076 1.72515 A14 1.63706 -0.00490 0.00000 -0.05673 -0.05641 1.58065 A15 2.01565 0.00072 0.00000 0.00238 0.00224 2.01790 A16 1.68871 0.00316 0.00000 0.06005 0.05946 1.74816 A17 1.63706 -0.00490 0.00000 -0.05673 -0.05641 1.58065 A18 1.71439 0.00166 0.00000 0.01076 0.01076 1.72515 A19 2.09205 -0.00012 0.00000 -0.00418 -0.00321 2.08884 A20 2.11353 -0.00065 0.00000 -0.00479 -0.00575 2.10778 A21 2.01565 0.00072 0.00000 0.00238 0.00224 2.01790 A22 2.12368 0.00258 0.00000 -0.00865 -0.00905 2.11462 A23 2.05778 -0.00155 0.00000 -0.00041 -0.00059 2.05720 A24 2.05512 -0.00167 0.00000 -0.00201 -0.00216 2.05296 A25 1.70265 0.00367 0.00000 0.05558 0.05501 1.75767 A26 1.63741 -0.00400 0.00000 -0.03302 -0.03272 1.60469 A27 1.68946 0.00285 0.00000 0.03116 0.03122 1.72068 A28 2.08538 0.00000 0.00000 -0.00423 -0.00404 2.08133 A29 2.11016 -0.00088 0.00000 -0.00662 -0.00853 2.10163 A30 2.02948 -0.00010 0.00000 -0.00946 -0.00949 2.02000 D1 1.34766 -0.00696 0.00000 -0.10694 -0.10699 1.24067 D2 -1.46384 -0.00446 0.00000 -0.06893 -0.06892 -1.53276 D3 3.13881 -0.00143 0.00000 -0.03570 -0.03602 3.10279 D4 0.32730 0.00108 0.00000 0.00230 0.00205 0.32935 D5 -0.37584 -0.00446 0.00000 -0.10030 -0.10022 -0.47607 D6 3.09584 -0.00195 0.00000 -0.06230 -0.06215 3.03368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10184 0.00021 0.00000 0.00206 0.00282 -2.09902 D9 2.13835 0.00059 0.00000 0.01299 0.01436 2.15271 D10 -2.13835 -0.00059 0.00000 -0.01299 -0.01436 -2.15271 D11 2.04300 -0.00038 0.00000 -0.01093 -0.01154 2.03146 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10184 -0.00021 0.00000 -0.00206 -0.00282 2.09902 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04300 0.00038 0.00000 0.01093 0.01154 -2.03146 D16 -1.34008 0.00720 0.00000 0.10440 0.10447 -1.23561 D17 3.13022 0.00332 0.00000 0.05373 0.05392 -3.09905 D18 0.37614 0.00333 0.00000 0.07300 0.07298 0.44912 D19 1.47094 0.00467 0.00000 0.06605 0.06603 1.53697 D20 -0.34195 0.00079 0.00000 0.01538 0.01547 -0.32648 D21 -3.09603 0.00079 0.00000 0.03465 0.03454 -3.06149 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10646 -0.00053 0.00000 -0.00545 -0.00644 2.10002 D24 -2.14436 -0.00050 0.00000 -0.01248 -0.01341 -2.15777 D25 2.14436 0.00050 0.00000 0.01248 0.01341 2.15777 D26 -2.03237 -0.00002 0.00000 0.00703 0.00697 -2.02540 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10646 0.00053 0.00000 0.00545 0.00644 -2.10002 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03237 0.00002 0.00000 -0.00703 -0.00697 2.02540 D31 1.34008 -0.00720 0.00000 -0.10440 -0.10447 1.23561 D32 -1.47094 -0.00467 0.00000 -0.06605 -0.06603 -1.53697 D33 -0.37614 -0.00333 0.00000 -0.07300 -0.07298 -0.44912 D34 3.09603 -0.00079 0.00000 -0.03465 -0.03454 3.06149 D35 -3.13022 -0.00332 0.00000 -0.05373 -0.05392 3.09905 D36 0.34195 -0.00079 0.00000 -0.01538 -0.01547 0.32648 D37 -1.34766 0.00696 0.00000 0.10694 0.10699 -1.24067 D38 0.37584 0.00446 0.00000 0.10030 0.10022 0.47607 D39 -3.13881 0.00143 0.00000 0.03570 0.03602 -3.10279 D40 1.46384 0.00446 0.00000 0.06893 0.06892 1.53276 D41 -3.09584 0.00195 0.00000 0.06230 0.06215 -3.03368 D42 -0.32730 -0.00108 0.00000 -0.00230 -0.00205 -0.32935 Item Value Threshold Converged? Maximum Force 0.007201 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.187377 0.001800 NO RMS Displacement 0.057947 0.001200 NO Predicted change in Energy=-6.688079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711607 2.503524 -1.035580 2 6 0 -1.418984 1.405618 -0.586728 3 6 0 -0.905637 0.576221 0.381154 4 6 0 0.704350 -0.413723 -0.767096 5 6 0 0.544022 0.198611 -1.986752 6 6 0 0.877819 1.526223 -2.169165 7 1 0 -1.108030 3.122699 -1.816725 8 1 0 -2.193485 1.014927 -1.225771 9 1 0 -0.147260 -0.243249 -2.685147 10 1 0 1.638568 1.965724 -1.551501 11 1 0 0.714628 2.001989 -3.116653 12 1 0 -0.003848 2.975608 -0.380123 13 1 0 -1.443178 -0.296480 0.697445 14 1 0 -0.186339 0.957551 1.081309 15 1 0 1.439047 -0.041861 -0.077923 16 1 0 0.406925 -1.434065 -0.622057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381032 0.000000 3 C 2.399850 1.374125 0.000000 4 C 3.253820 2.801978 2.211453 0.000000 5 C 2.791766 2.696355 2.801978 1.374125 0.000000 6 C 2.183210 2.791766 3.253820 2.399850 1.381032 7 H 1.072715 2.134936 3.369894 4.110076 3.362808 8 H 2.109041 1.077435 2.105522 3.263261 2.956249 9 H 3.253356 2.956249 3.263261 2.105522 1.077435 10 H 2.465507 3.254709 3.484086 2.673915 2.123714 11 H 2.572265 3.362808 4.110076 3.369894 2.134936 12 H 1.073968 2.123714 2.673915 3.484086 3.254709 13 H 3.373216 2.132327 1.072659 2.602019 3.376239 14 H 2.673417 2.121916 1.073787 2.467857 3.243828 15 H 3.467189 3.243828 2.467857 1.073787 2.121916 16 H 4.114210 3.376239 2.602019 1.072659 2.132327 6 7 8 9 10 6 C 0.000000 7 H 2.572265 0.000000 8 H 3.253356 2.443387 0.000000 9 H 2.109041 3.606500 2.810663 0.000000 10 H 1.073968 2.992112 3.961659 3.058414 0.000000 11 H 1.072715 2.503574 3.606500 2.443387 1.817877 12 H 2.465507 1.817877 3.058414 3.961659 2.255997 13 H 4.114210 4.257247 2.445712 3.622729 4.435367 14 H 3.467189 3.733093 3.058520 3.953435 3.358331 15 H 2.673417 4.418764 3.953435 3.058520 2.498327 16 H 3.373216 4.948375 3.622729 2.445712 3.733547 11 12 13 14 15 11 H 0.000000 12 H 2.992112 0.000000 13 H 4.948375 3.733547 0.000000 14 H 4.418764 2.498327 1.816477 0.000000 15 H 3.733093 3.358331 2.995538 2.232605 0.000000 16 H 4.257247 4.435367 2.541272 2.995538 1.816477 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 0.189451 1.200699 1.091605 2 6 0 -0.439558 -0.001701 1.348177 3 6 0 0.189451 -1.199109 1.105727 4 6 0 0.189451 -1.199109 -1.105727 5 6 0 -0.439558 -0.001701 -1.348177 6 6 0 0.189451 1.200699 -1.091605 7 1 0 -0.325489 2.128005 1.251787 8 1 0 -1.515476 -0.000491 1.405332 9 1 0 -1.515476 -0.000491 -1.405332 10 1 0 1.261655 1.250321 -1.127998 11 1 0 -0.325489 2.128005 -1.251787 12 1 0 1.261655 1.250321 1.127998 13 1 0 -0.318822 -2.129195 1.270636 14 1 0 1.262073 -1.247979 1.116302 15 1 0 1.262073 -1.247979 -1.116302 16 1 0 -0.318822 -2.129195 -1.270636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5331475 3.7476052 2.3985879 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 228.9918151866 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= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599971078 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 0.005856516 -0.005201429 -0.008163299 2 6 -0.001119260 0.003904090 0.007918971 3 6 -0.000152833 -0.002802069 -0.004070541 4 6 -0.004894596 0.000113530 -0.000688696 5 6 0.008598738 -0.002071282 0.000988052 6 6 -0.009913439 0.004495150 0.003083902 7 1 -0.000879505 0.000917562 0.000944851 8 1 -0.001998946 0.002325264 0.003288975 9 1 0.004122117 -0.001438435 -0.001076594 10 1 0.001767221 -0.000803515 -0.001916015 11 1 0.001365183 -0.000462645 -0.000656071 12 1 -0.002078359 0.001561044 0.000826670 13 1 -0.000421095 0.000079800 0.000080610 14 1 -0.002146366 0.001023383 0.001270476 15 1 0.001756389 -0.001376330 -0.001512985 16 1 0.000138235 -0.000264119 -0.000318307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009913439 RMS 0.003349556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409863 RMS 0.001576865 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 --- -0.23237 0.00590 0.01504 0.01632 0.01994 Eigenvalues --- 0.02361 0.03965 0.05141 0.05186 0.06010 Eigenvalues --- 0.06260 0.06383 0.06519 0.06757 0.06815 Eigenvalues --- 0.07977 0.08115 0.08168 0.08200 0.08648 Eigenvalues --- 0.09308 0.09470 0.14958 0.14975 0.15163 Eigenvalues --- 0.15895 0.18798 0.31479 0.34424 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34597 0.38470 0.39044 0.40587 Eigenvalues --- 0.41660 0.513591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.57867 -0.56724 -0.16902 -0.16902 0.16731 R13 D35 D17 D36 D20 1 0.16731 -0.14689 0.14689 -0.14154 0.14154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05388 0.16731 0.00425 -0.23237 2 R2 -0.57813 -0.56724 0.00000 0.00590 3 R3 0.00429 -0.00509 0.00000 0.01504 4 R4 0.00318 -0.00475 -0.00817 0.01632 5 R5 -0.05310 -0.16902 0.00000 0.01994 6 R6 0.00014 0.02221 0.00350 0.02361 7 R7 0.58324 0.57867 0.00000 0.03965 8 R8 -0.00388 -0.00603 0.00000 0.05141 9 R9 -0.00280 -0.00219 -0.00011 0.05186 10 R10 -0.05310 -0.16902 0.00000 0.06010 11 R11 -0.00280 -0.00219 0.00000 0.06260 12 R12 -0.00388 -0.00603 0.00035 0.06383 13 R13 0.05388 0.16731 0.00055 0.06519 14 R14 0.00014 0.02221 0.00000 0.06757 15 R15 0.00318 -0.00475 0.00066 0.06815 16 R16 0.00429 -0.00509 0.00000 0.07977 17 A1 0.10788 0.11057 0.00033 0.08115 18 A2 -0.03623 -0.02848 0.00000 0.08168 19 A3 -0.01093 -0.02119 -0.00037 0.08200 20 A4 0.04137 0.00711 0.00000 0.08648 21 A5 0.00258 0.01676 0.00114 0.09308 22 A6 -0.01824 -0.00831 0.00093 0.09470 23 A7 0.00033 -0.04569 0.00000 0.14958 24 A8 -0.00784 0.02839 0.00027 0.14975 25 A9 0.00808 0.01343 0.00000 0.15163 26 A10 -0.11137 -0.08941 -0.00287 0.15895 27 A11 0.03533 0.02575 0.00000 0.18798 28 A12 0.00781 0.01748 0.00431 0.31479 29 A13 -0.03955 -0.03315 -0.00007 0.34424 30 A14 0.00167 -0.00034 0.00000 0.34435 31 A15 0.01669 0.00606 0.00000 0.34435 32 A16 -0.11137 -0.08941 -0.00011 0.34437 33 A17 0.00167 -0.00034 0.00000 0.34441 34 A18 -0.03955 -0.03315 0.00000 0.34441 35 A19 0.00781 0.01748 -0.00035 0.34444 36 A20 0.03533 0.02575 0.00017 0.34466 37 A21 0.01669 0.00606 0.00000 0.34597 38 A22 0.00033 -0.04569 0.00000 0.38470 39 A23 0.00808 0.01343 0.00528 0.39044 40 A24 -0.00784 0.02839 0.00000 0.40587 41 A25 0.10788 0.11057 0.00242 0.41660 42 A26 0.00258 0.01676 -0.00759 0.51359 43 A27 0.04137 0.00711 0.000001000.00000 44 A28 -0.01093 -0.02119 0.000001000.00000 45 A29 -0.03623 -0.02848 0.000001000.00000 46 A30 -0.01824 -0.00831 0.000001000.00000 47 D1 0.06174 0.05140 0.000001000.00000 48 D2 0.05836 0.05973 0.000001000.00000 49 D3 0.17085 0.12346 0.000001000.00000 50 D4 0.16747 0.13179 0.000001000.00000 51 D5 -0.00237 -0.02822 0.000001000.00000 52 D6 -0.00576 -0.01989 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00551 0.00126 0.000001000.00000 55 D9 0.00790 0.00580 0.000001000.00000 56 D10 -0.00790 -0.00580 0.000001000.00000 57 D11 -0.01341 -0.00454 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00551 -0.00126 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01341 0.00454 0.000001000.00000 62 D16 0.05513 0.05546 0.000001000.00000 63 D17 0.16569 0.14689 0.000001000.00000 64 D18 -0.00717 0.00623 0.000001000.00000 65 D19 0.05528 0.05011 0.000001000.00000 66 D20 0.16585 0.14154 0.000001000.00000 67 D21 -0.00702 0.00088 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00460 0.00741 0.000001000.00000 70 D24 0.00921 0.01061 0.000001000.00000 71 D25 -0.00921 -0.01061 0.000001000.00000 72 D26 -0.01381 -0.00321 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00460 -0.00741 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01381 0.00321 0.000001000.00000 77 D31 -0.05513 -0.05546 0.000001000.00000 78 D32 -0.05528 -0.05011 0.000001000.00000 79 D33 0.00717 -0.00623 0.000001000.00000 80 D34 0.00702 -0.00088 0.000001000.00000 81 D35 -0.16569 -0.14689 0.000001000.00000 82 D36 -0.16585 -0.14154 0.000001000.00000 83 D37 -0.06174 -0.05140 0.000001000.00000 84 D38 0.00237 0.02822 0.000001000.00000 85 D39 -0.17085 -0.12346 0.000001000.00000 86 D40 -0.05836 -0.05973 0.000001000.00000 87 D41 0.00576 0.01989 0.000001000.00000 88 D42 -0.16747 -0.13179 0.000001000.00000 RFO step: Lambda0=7.757580772D-05 Lambda=-4.06383622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03934883 RMS(Int)= 0.00148093 Iteration 2 RMS(Cart)= 0.00198478 RMS(Int)= 0.00054268 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00054268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054268 ClnCor: largest displacement from symmetrization is 9.96D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00133 0.00000 0.00504 0.00505 2.61482 R2 4.12567 -0.00037 0.00000 -0.11710 -0.11706 4.00861 R3 2.02714 0.00017 0.00000 0.00181 0.00181 2.02894 R4 2.02951 -0.00018 0.00000 -0.00014 -0.00014 2.02936 R5 2.59672 -0.00113 0.00000 0.01134 0.01133 2.60805 R6 2.03606 -0.00136 0.00000 -0.00012 -0.00012 2.03593 R7 4.17904 0.00441 0.00000 -0.15536 -0.15539 4.02365 R8 2.02703 0.00017 0.00000 0.00123 0.00123 2.02826 R9 2.02916 -0.00025 0.00000 -0.00136 -0.00136 2.02781 R10 2.59672 -0.00113 0.00000 0.01134 0.01133 2.60805 R11 2.02916 -0.00025 0.00000 -0.00136 -0.00136 2.02781 R12 2.02703 0.00017 0.00000 0.00123 0.00123 2.02826 R13 2.60977 0.00133 0.00000 0.00504 0.00505 2.61482 R14 2.03606 -0.00136 0.00000 -0.00012 -0.00012 2.03593 R15 2.02951 -0.00018 0.00000 -0.00014 -0.00014 2.02936 R16 2.02714 0.00017 0.00000 0.00181 0.00181 2.02894 A1 1.75767 0.00176 0.00000 0.04170 0.04110 1.79877 A2 2.10163 -0.00061 0.00000 -0.00827 -0.00997 2.09166 A3 2.08133 -0.00035 0.00000 -0.00927 -0.01004 2.07129 A4 1.72068 0.00191 0.00000 0.03195 0.03212 1.75281 A5 1.60469 -0.00088 0.00000 0.00221 0.00257 1.60726 A6 2.02000 -0.00026 0.00000 -0.01532 -0.01610 2.00389 A7 2.11462 0.00227 0.00000 -0.00583 -0.00618 2.10845 A8 2.05296 -0.00118 0.00000 -0.00073 -0.00071 2.05225 A9 2.05720 -0.00137 0.00000 -0.00033 -0.00029 2.05691 A10 1.74816 0.00101 0.00000 0.04890 0.04825 1.79641 A11 2.10778 -0.00037 0.00000 -0.00723 -0.00907 2.09871 A12 2.08884 -0.00047 0.00000 -0.01314 -0.01382 2.07501 A13 1.72515 0.00178 0.00000 0.02872 0.02888 1.75403 A14 1.58065 -0.00083 0.00000 -0.00426 -0.00375 1.57689 A15 2.01790 0.00005 0.00000 -0.00938 -0.01005 2.00785 A16 1.74816 0.00101 0.00000 0.04890 0.04825 1.79641 A17 1.58065 -0.00083 0.00000 -0.00426 -0.00375 1.57689 A18 1.72515 0.00178 0.00000 0.02872 0.02888 1.75403 A19 2.08884 -0.00047 0.00000 -0.01314 -0.01382 2.07501 A20 2.10778 -0.00037 0.00000 -0.00723 -0.00907 2.09871 A21 2.01790 0.00005 0.00000 -0.00938 -0.01005 2.00785 A22 2.11462 0.00227 0.00000 -0.00583 -0.00618 2.10845 A23 2.05720 -0.00137 0.00000 -0.00033 -0.00029 2.05691 A24 2.05296 -0.00118 0.00000 -0.00073 -0.00071 2.05225 A25 1.75767 0.00176 0.00000 0.04170 0.04110 1.79877 A26 1.60469 -0.00088 0.00000 0.00221 0.00257 1.60726 A27 1.72068 0.00191 0.00000 0.03195 0.03212 1.75281 A28 2.08133 -0.00035 0.00000 -0.00927 -0.01004 2.07129 A29 2.10163 -0.00061 0.00000 -0.00827 -0.00997 2.09166 A30 2.02000 -0.00026 0.00000 -0.01532 -0.01610 2.00389 D1 1.24067 -0.00341 0.00000 -0.08749 -0.08762 1.15305 D2 -1.53276 -0.00226 0.00000 -0.06658 -0.06658 -1.59935 D3 3.10279 -0.00013 0.00000 -0.02374 -0.02422 3.07857 D4 0.32935 0.00102 0.00000 -0.00282 -0.00318 0.32617 D5 -0.47607 -0.00332 0.00000 -0.11233 -0.11205 -0.58812 D6 3.03368 -0.00217 0.00000 -0.09142 -0.09102 2.94267 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09902 0.00031 0.00000 0.00277 0.00301 -2.09601 D9 2.15271 0.00051 0.00000 0.01435 0.01504 2.16775 D10 -2.15271 -0.00051 0.00000 -0.01435 -0.01504 -2.16775 D11 2.03146 -0.00021 0.00000 -0.01158 -0.01203 2.01943 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09902 -0.00031 0.00000 -0.00277 -0.00301 2.09601 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03146 0.00021 0.00000 0.01158 0.01203 -2.01943 D16 -1.23561 0.00379 0.00000 0.08354 0.08378 -1.15183 D17 -3.09905 0.00108 0.00000 0.01810 0.01859 -3.08046 D18 0.44912 0.00330 0.00000 0.10435 0.10404 0.55316 D19 1.53697 0.00268 0.00000 0.06249 0.06260 1.59957 D20 -0.32648 -0.00004 0.00000 -0.00295 -0.00259 -0.32907 D21 -3.06149 0.00219 0.00000 0.08330 0.08286 -2.97863 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10002 -0.00054 0.00000 -0.00866 -0.00897 2.09104 D24 -2.15777 -0.00048 0.00000 -0.01645 -0.01730 -2.17507 D25 2.15777 0.00048 0.00000 0.01645 0.01730 2.17507 D26 -2.02540 -0.00006 0.00000 0.00779 0.00833 -2.01708 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10002 0.00054 0.00000 0.00866 0.00897 -2.09104 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02540 0.00006 0.00000 -0.00779 -0.00833 2.01708 D31 1.23561 -0.00379 0.00000 -0.08354 -0.08378 1.15183 D32 -1.53697 -0.00268 0.00000 -0.06249 -0.06260 -1.59957 D33 -0.44912 -0.00330 0.00000 -0.10435 -0.10404 -0.55316 D34 3.06149 -0.00219 0.00000 -0.08330 -0.08286 2.97863 D35 3.09905 -0.00108 0.00000 -0.01810 -0.01859 3.08046 D36 0.32648 0.00004 0.00000 0.00295 0.00259 0.32907 D37 -1.24067 0.00341 0.00000 0.08749 0.08762 -1.15305 D38 0.47607 0.00332 0.00000 0.11233 0.11205 0.58812 D39 -3.10279 0.00013 0.00000 0.02374 0.02422 -3.07857 D40 1.53276 0.00226 0.00000 0.06658 0.06658 1.59935 D41 -3.03368 0.00217 0.00000 0.09142 0.09102 -2.94267 D42 -0.32935 -0.00102 0.00000 0.00282 0.00318 -0.32617 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.176078 0.001800 NO RMS Displacement 0.039213 0.001200 NO Predicted change in Energy=-2.341867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693493 2.487675 -1.056172 2 6 0 -1.427533 1.422579 -0.564855 3 6 0 -0.880926 0.552806 0.356802 4 6 0 0.669195 -0.400327 -0.748751 5 6 0 0.572127 0.193034 -1.991021 6 6 0 0.850834 1.538105 -2.157592 7 1 0 -1.112795 3.120538 -1.815409 8 1 0 -2.256578 1.072550 -1.157214 9 1 0 -0.054083 -0.281713 -2.728043 10 1 0 1.613956 1.985500 -1.548720 11 1 0 0.714500 1.996976 -3.118644 12 1 0 0.012622 2.970124 -0.406641 13 1 0 -1.437783 -0.302190 0.689795 14 1 0 -0.159896 0.926532 1.058174 15 1 0 1.399751 -0.032459 -0.054173 16 1 0 0.397096 -1.430414 -0.618849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383704 0.000000 3 C 2.403194 1.380121 0.000000 4 C 3.208112 2.784433 2.129222 0.000000 5 C 2.782286 2.746701 2.784433 1.380121 0.000000 6 C 2.121263 2.782286 3.208112 2.403194 1.383704 7 H 1.073671 2.132137 3.371276 4.087754 3.382318 8 H 2.110930 1.077370 2.110639 3.300963 3.077394 9 H 3.297500 3.077394 3.300963 2.110639 1.077370 10 H 2.412282 3.245848 3.450806 2.687879 2.119899 11 H 2.545000 3.382318 4.087754 3.371276 2.132137 12 H 1.073892 2.119899 2.687879 3.450806 3.245848 13 H 3.374272 2.132856 1.073309 2.553116 3.386998 14 H 2.681856 2.118298 1.073069 2.390172 3.220476 15 H 3.425894 3.220476 2.390172 1.073069 2.118298 16 H 4.090485 3.386998 2.553116 1.073309 2.132856 6 7 8 9 10 6 C 0.000000 7 H 2.545000 0.000000 8 H 3.297500 2.436332 0.000000 9 H 2.110930 3.678190 3.025313 0.000000 10 H 1.073892 2.965570 3.995972 3.051788 0.000000 11 H 1.073671 2.509945 3.678190 2.436332 1.809368 12 H 2.412282 1.809368 3.051788 3.995972 2.199568 13 H 4.090485 4.254024 2.443722 3.687365 4.422396 14 H 3.425894 3.738871 3.053742 3.975737 3.326239 15 H 2.681856 4.399571 3.975737 3.053742 2.520261 16 H 3.374272 4.941932 3.687365 2.443722 3.743512 11 12 13 14 15 11 H 0.000000 12 H 2.965570 0.000000 13 H 4.941932 3.743512 0.000000 14 H 4.399571 2.520261 1.810650 0.000000 15 H 3.738871 3.326239 2.945818 2.142307 0.000000 16 H 4.254024 4.422396 2.520362 2.945818 1.810650 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 0.182390 1.201859 1.060632 2 6 0 -0.425306 -0.001282 1.373350 3 6 0 0.182390 -1.201332 1.064611 4 6 0 0.182390 -1.201332 -1.064611 5 6 0 -0.425306 -0.001282 -1.373350 6 6 0 0.182390 1.201859 -1.060632 7 1 0 -0.329523 2.125410 1.254972 8 1 0 -1.493629 0.000754 1.512656 9 1 0 -1.493629 0.000754 -1.512656 10 1 0 1.253795 1.263532 -1.099784 11 1 0 -0.329523 2.125410 -1.254972 12 1 0 1.253795 1.263532 1.099784 13 1 0 -0.321507 -2.128603 1.260181 14 1 0 1.254017 -1.256567 1.071153 15 1 0 1.254017 -1.256567 -1.071153 16 1 0 -0.321507 -2.128603 -1.260181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473564 3.8171040 2.4163775 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 229.6780059563 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= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602305178 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000484218 -0.001276330 -0.002676786 2 6 0.000550001 0.000900307 0.003386275 3 6 -0.002972575 0.000574922 -0.001384484 4 6 -0.000493518 -0.000949393 -0.003152559 5 6 0.003113884 -0.000676165 0.001557702 6 6 -0.002884671 0.000795122 -0.000274080 7 1 -0.000532742 0.000328405 0.000376659 8 1 -0.000259760 0.000855027 0.001754707 9 1 0.001899486 -0.000472643 0.000214724 10 1 0.000881858 -0.000106646 -0.000511306 11 1 0.000530795 -0.000325539 -0.000381860 12 1 -0.000509009 0.000748565 0.000480666 13 1 -0.000521000 0.000087280 0.000076643 14 1 -0.001636101 0.001100295 0.001835462 15 1 0.002203027 -0.001260296 -0.000902621 16 1 0.000146109 -0.000322910 -0.000399142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386275 RMS 0.001379840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005843936 RMS 0.000996804 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 --- -0.23169 0.00588 0.01417 0.01657 0.02002 Eigenvalues --- 0.02377 0.04091 0.04944 0.05232 0.06216 Eigenvalues --- 0.06247 0.06398 0.06469 0.06571 0.06911 Eigenvalues --- 0.07881 0.08178 0.08232 0.08266 0.08662 Eigenvalues --- 0.09634 0.09846 0.14856 0.14857 0.15831 Eigenvalues --- 0.16036 0.19130 0.31252 0.34425 0.34435 Eigenvalues --- 0.34435 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34466 0.34597 0.38456 0.38889 0.40627 Eigenvalues --- 0.41583 0.510621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58108 -0.56897 0.16764 0.16764 -0.16715 R13 D35 D17 D36 D20 1 -0.16715 0.14598 -0.14598 0.13977 -0.13977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 -0.16715 -0.00340 -0.23169 2 R2 -0.58141 0.58108 0.00000 0.00588 3 R3 0.00413 0.00500 0.00000 0.01417 4 R4 0.00304 0.00478 -0.00191 0.01657 5 R5 -0.05306 0.16764 0.00000 0.02002 6 R6 0.00003 -0.02240 -0.00063 0.02377 7 R7 0.58292 -0.56897 0.00000 0.04091 8 R8 -0.00404 0.00598 0.00072 0.04944 9 R9 -0.00295 0.00231 0.00000 0.05232 10 R10 -0.05306 0.16764 -0.00146 0.06216 11 R11 -0.00295 0.00231 0.00000 0.06247 12 R12 -0.00404 0.00598 0.00000 0.06398 13 R13 0.05322 -0.16715 -0.00116 0.06469 14 R14 0.00003 -0.02240 0.00000 0.06571 15 R15 0.00304 0.00478 0.00245 0.06911 16 R16 0.00413 0.00500 0.00000 0.07881 17 A1 0.10928 -0.11342 0.00053 0.08178 18 A2 -0.04318 0.03497 -0.00110 0.08232 19 A3 -0.01464 0.02518 0.00000 0.08266 20 A4 0.04217 -0.01059 0.00000 0.08662 21 A5 0.00119 -0.01639 0.00180 0.09634 22 A6 -0.02096 0.01237 0.00049 0.09846 23 A7 0.00001 0.04455 0.00000 0.14856 24 A8 -0.00709 -0.02789 -0.00008 0.14857 25 A9 0.00722 -0.01216 0.00000 0.15831 26 A10 -0.11012 0.08295 -0.00104 0.16036 27 A11 0.04249 -0.02959 0.00000 0.19130 28 A12 0.01163 -0.01960 0.00290 0.31252 29 A13 -0.04114 0.03376 0.00067 0.34425 30 A14 -0.00027 0.00178 0.00000 0.34435 31 A15 0.01930 -0.00823 0.00000 0.34435 32 A16 -0.11012 0.08295 0.00028 0.34438 33 A17 -0.00027 0.00178 0.00000 0.34441 34 A18 -0.04114 0.03376 0.00000 0.34441 35 A19 0.01163 -0.01960 0.00048 0.34445 36 A20 0.04249 -0.02959 0.00029 0.34466 37 A21 0.01930 -0.00823 0.00000 0.34597 38 A22 0.00001 0.04455 0.00000 0.38456 39 A23 0.00722 -0.01216 0.00316 0.38889 40 A24 -0.00709 -0.02789 0.00000 0.40627 41 A25 0.10928 -0.11342 0.00165 0.41583 42 A26 0.00119 -0.01639 -0.00581 0.51062 43 A27 0.04217 -0.01059 0.000001000.00000 44 A28 -0.01464 0.02518 0.000001000.00000 45 A29 -0.04318 0.03497 0.000001000.00000 46 A30 -0.02096 0.01237 0.000001000.00000 47 D1 0.05780 -0.04314 0.000001000.00000 48 D2 0.05585 -0.05268 0.000001000.00000 49 D3 0.16654 -0.11934 0.000001000.00000 50 D4 0.16458 -0.12887 0.000001000.00000 51 D5 -0.00380 0.03548 0.000001000.00000 52 D6 -0.00575 0.02594 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00439 -0.00146 0.000001000.00000 55 D9 0.01138 -0.00914 0.000001000.00000 56 D10 -0.01138 0.00914 0.000001000.00000 57 D11 -0.01578 0.00768 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00439 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01578 -0.00768 0.000001000.00000 62 D16 0.05607 -0.05884 0.000001000.00000 63 D17 0.16569 -0.14598 0.000001000.00000 64 D18 -0.00542 -0.01398 0.000001000.00000 65 D19 0.05494 -0.05263 0.000001000.00000 66 D20 0.16456 -0.13977 0.000001000.00000 67 D21 -0.00655 -0.00777 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00329 -0.00833 0.000001000.00000 70 D24 0.01244 -0.01314 0.000001000.00000 71 D25 -0.01244 0.01314 0.000001000.00000 72 D26 -0.01573 0.00482 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00329 0.00833 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01573 -0.00482 0.000001000.00000 77 D31 -0.05607 0.05884 0.000001000.00000 78 D32 -0.05494 0.05263 0.000001000.00000 79 D33 0.00542 0.01398 0.000001000.00000 80 D34 0.00655 0.00777 0.000001000.00000 81 D35 -0.16569 0.14598 0.000001000.00000 82 D36 -0.16456 0.13977 0.000001000.00000 83 D37 -0.05780 0.04314 0.000001000.00000 84 D38 0.00380 -0.03548 0.000001000.00000 85 D39 -0.16654 0.11934 0.000001000.00000 86 D40 -0.05585 0.05268 0.000001000.00000 87 D41 0.00575 -0.02594 0.000001000.00000 88 D42 -0.16458 0.12887 0.000001000.00000 RFO step: Lambda0=4.998233925D-05 Lambda=-5.69770236D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079122 RMS(Int)= 0.00016170 Iteration 2 RMS(Cart)= 0.00013355 RMS(Int)= 0.00010853 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010853 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 0.00055 0.00000 -0.00071 -0.00070 2.61412 R2 4.00861 0.00157 0.00000 -0.00011 -0.00010 4.00851 R3 2.02894 0.00014 0.00000 0.00085 0.00085 2.02979 R4 2.02936 0.00029 0.00000 0.00136 0.00136 2.03072 R5 2.60805 -0.00148 0.00000 0.00446 0.00446 2.61251 R6 2.03593 -0.00104 0.00000 -0.00064 -0.00064 2.03529 R7 4.02365 0.00584 0.00000 -0.02135 -0.02137 4.00228 R8 2.02826 0.00022 0.00000 0.00106 0.00106 2.02932 R9 2.02781 0.00048 0.00000 0.00176 0.00176 2.02957 R10 2.60805 -0.00148 0.00000 0.00446 0.00446 2.61251 R11 2.02781 0.00048 0.00000 0.00176 0.00176 2.02957 R12 2.02826 0.00022 0.00000 0.00106 0.00106 2.02932 R13 2.61482 0.00055 0.00000 -0.00071 -0.00070 2.61412 R14 2.03593 -0.00104 0.00000 -0.00064 -0.00064 2.03529 R15 2.02936 0.00029 0.00000 0.00136 0.00136 2.03072 R16 2.02894 0.00014 0.00000 0.00085 0.00085 2.02979 A1 1.79877 0.00038 0.00000 0.00555 0.00552 1.80429 A2 2.09166 -0.00038 0.00000 -0.00398 -0.00403 2.08763 A3 2.07129 -0.00008 0.00000 -0.00111 -0.00118 2.07011 A4 1.75281 0.00071 0.00000 0.00506 0.00509 1.75789 A5 1.60726 -0.00003 0.00000 0.00836 0.00836 1.61562 A6 2.00389 -0.00009 0.00000 -0.00444 -0.00450 1.99939 A7 2.10845 0.00187 0.00000 0.00106 0.00103 2.10948 A8 2.05225 -0.00080 0.00000 -0.00008 -0.00007 2.05219 A9 2.05691 -0.00112 0.00000 -0.00188 -0.00187 2.05504 A10 1.79641 -0.00028 0.00000 0.00928 0.00925 1.80566 A11 2.09871 -0.00030 0.00000 -0.00779 -0.00803 2.09067 A12 2.07501 -0.00036 0.00000 -0.00632 -0.00672 2.06830 A13 1.75403 0.00103 0.00000 0.01099 0.01108 1.76511 A14 1.57689 0.00095 0.00000 0.02523 0.02527 1.60216 A15 2.00785 -0.00012 0.00000 -0.00716 -0.00761 2.00023 A16 1.79641 -0.00028 0.00000 0.00928 0.00925 1.80566 A17 1.57689 0.00095 0.00000 0.02523 0.02527 1.60216 A18 1.75403 0.00103 0.00000 0.01099 0.01108 1.76511 A19 2.07501 -0.00036 0.00000 -0.00632 -0.00672 2.06830 A20 2.09871 -0.00030 0.00000 -0.00779 -0.00803 2.09067 A21 2.00785 -0.00012 0.00000 -0.00716 -0.00761 2.00023 A22 2.10845 0.00187 0.00000 0.00106 0.00103 2.10948 A23 2.05691 -0.00112 0.00000 -0.00188 -0.00187 2.05504 A24 2.05225 -0.00080 0.00000 -0.00008 -0.00007 2.05219 A25 1.79877 0.00038 0.00000 0.00555 0.00552 1.80429 A26 1.60726 -0.00003 0.00000 0.00836 0.00836 1.61562 A27 1.75281 0.00071 0.00000 0.00506 0.00509 1.75789 A28 2.07129 -0.00008 0.00000 -0.00111 -0.00118 2.07011 A29 2.09166 -0.00038 0.00000 -0.00398 -0.00403 2.08763 A30 2.00389 -0.00009 0.00000 -0.00444 -0.00450 1.99939 D1 1.15305 -0.00091 0.00000 -0.01657 -0.01658 1.13647 D2 -1.59935 -0.00050 0.00000 -0.01359 -0.01359 -1.61294 D3 3.07857 0.00007 0.00000 -0.00825 -0.00828 3.07028 D4 0.32617 0.00048 0.00000 -0.00528 -0.00529 0.32087 D5 -0.58812 -0.00108 0.00000 -0.02942 -0.02941 -0.61753 D6 2.94267 -0.00067 0.00000 -0.02644 -0.02642 2.91625 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09601 0.00002 0.00000 -0.00224 -0.00225 -2.09825 D9 2.16775 0.00002 0.00000 -0.00020 -0.00020 2.16755 D10 -2.16775 -0.00002 0.00000 0.00020 0.00020 -2.16755 D11 2.01943 0.00000 0.00000 -0.00204 -0.00204 2.01738 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09601 -0.00002 0.00000 0.00224 0.00225 2.09825 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01943 0.00000 0.00000 0.00204 0.00204 -2.01738 D16 -1.15183 0.00125 0.00000 0.01462 0.01465 -1.13718 D17 -3.08046 0.00030 0.00000 -0.00205 -0.00193 -3.08239 D18 0.55316 0.00210 0.00000 0.04798 0.04787 0.60103 D19 1.59957 0.00091 0.00000 0.01203 0.01205 1.61161 D20 -0.32907 -0.00004 0.00000 -0.00464 -0.00453 -0.33360 D21 -2.97863 0.00176 0.00000 0.04539 0.04527 -2.93336 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09104 -0.00015 0.00000 0.00151 0.00156 2.09261 D24 -2.17507 0.00002 0.00000 0.00050 0.00058 -2.17448 D25 2.17507 -0.00002 0.00000 -0.00050 -0.00058 2.17448 D26 -2.01708 -0.00017 0.00000 0.00101 0.00098 -2.01609 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09104 0.00015 0.00000 -0.00151 -0.00156 -2.09261 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01708 0.00017 0.00000 -0.00101 -0.00098 2.01609 D31 1.15183 -0.00125 0.00000 -0.01462 -0.01465 1.13718 D32 -1.59957 -0.00091 0.00000 -0.01203 -0.01205 -1.61161 D33 -0.55316 -0.00210 0.00000 -0.04798 -0.04787 -0.60103 D34 2.97863 -0.00176 0.00000 -0.04539 -0.04527 2.93336 D35 3.08046 -0.00030 0.00000 0.00205 0.00193 3.08239 D36 0.32907 0.00004 0.00000 0.00464 0.00453 0.33360 D37 -1.15305 0.00091 0.00000 0.01657 0.01658 -1.13647 D38 0.58812 0.00108 0.00000 0.02942 0.02941 0.61753 D39 -3.07857 -0.00007 0.00000 0.00825 0.00828 -3.07028 D40 1.59935 0.00050 0.00000 0.01359 0.01359 1.61294 D41 -2.94267 0.00067 0.00000 0.02644 0.02642 -2.91625 D42 -0.32617 -0.00048 0.00000 0.00528 0.00529 -0.32087 Item Value Threshold Converged? Maximum Force 0.005844 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.040077 0.001800 NO RMS Displacement 0.010816 0.001200 NO Predicted change in Energy=-2.629599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693997 2.488067 -1.057266 2 6 0 -1.429648 1.428063 -0.558447 3 6 0 -0.877405 0.548782 0.354321 4 6 0 0.664485 -0.399290 -0.745361 5 6 0 0.580673 0.191963 -1.992216 6 6 0 0.850292 1.538519 -2.158660 7 1 0 -1.119803 3.119983 -1.814304 8 1 0 -2.268167 1.085114 -1.140913 9 1 0 -0.032876 -0.289315 -2.735133 10 1 0 1.620440 1.987117 -1.558312 11 1 0 0.715395 1.991562 -3.123175 12 1 0 0.006035 2.979777 -0.406911 13 1 0 -1.445030 -0.299204 0.688868 14 1 0 -0.176553 0.929661 1.073498 15 1 0 1.414376 -0.048564 -0.061160 16 1 0 0.398777 -1.432918 -0.626143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383333 0.000000 3 C 2.405627 1.382481 0.000000 4 C 3.206179 2.785596 2.117915 0.000000 5 C 2.787653 2.761346 2.785596 1.382481 0.000000 6 C 2.121211 2.787653 3.206179 2.405627 1.383333 7 H 1.074120 2.129735 3.372353 4.087982 3.390659 8 H 2.110281 1.077031 2.111302 3.310643 3.104565 9 H 3.311521 3.104565 3.310643 2.111302 1.077031 10 H 2.420458 3.258114 3.459219 2.696234 2.119426 11 H 2.549683 3.390659 4.087982 3.372353 2.129735 12 H 1.074610 2.119426 2.696234 3.459219 3.258114 13 H 3.373709 2.130606 1.073872 2.552858 3.396018 14 H 2.690080 2.117048 1.074000 2.404517 3.242868 15 H 3.445571 3.242868 2.404517 1.074000 2.117048 16 H 4.093183 3.396018 2.552858 1.073872 2.130606 6 7 8 9 10 6 C 0.000000 7 H 2.549683 0.000000 8 H 3.311521 2.431643 0.000000 9 H 2.110281 3.694949 3.070361 0.000000 10 H 1.074610 2.976213 4.013614 3.049673 0.000000 11 H 1.074120 2.520799 3.694949 2.431643 1.807740 12 H 2.420458 1.807740 3.049673 4.013614 2.217521 13 H 4.093183 4.249998 2.437620 3.703790 4.435560 14 H 3.445571 3.745214 3.050021 4.001526 3.357651 15 H 2.690080 4.419872 4.001526 3.050021 2.535336 16 H 3.373709 4.944362 3.703790 2.437620 3.749406 11 12 13 14 15 11 H 0.000000 12 H 2.976213 0.000000 13 H 4.944362 3.749406 0.000000 14 H 4.419872 2.535336 1.807507 0.000000 15 H 3.745214 3.357651 2.966743 2.185275 0.000000 16 H 4.249998 4.435560 2.532625 2.966743 1.807507 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 0.180932 1.202788 1.060606 2 6 0 -0.421314 -0.000735 1.380673 3 6 0 0.180932 -1.202838 1.058957 4 6 0 0.180932 -1.202838 -1.058957 5 6 0 -0.421314 -0.000735 -1.380673 6 6 0 0.180932 1.202788 -1.060606 7 1 0 -0.334347 2.123822 1.260399 8 1 0 -1.487204 0.000545 1.535181 9 1 0 -1.487204 0.000545 -1.535181 10 1 0 1.252299 1.270898 -1.108760 11 1 0 -0.334347 2.123822 -1.260399 12 1 0 1.252299 1.270898 1.108760 13 1 0 -0.326684 -2.126165 1.266312 14 1 0 1.252638 -1.264387 1.092637 15 1 0 1.252638 -1.264387 -1.092637 16 1 0 -0.326684 -2.126165 -1.266312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458389 3.8062065 2.4082177 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 229.4576236891 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000043 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602607232 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.002032819 0.000162343 -0.000220594 2 6 0.001423085 0.001025773 0.000882413 3 6 -0.002280780 0.000411524 0.000279218 4 6 0.000616243 -0.001369789 -0.001786952 5 6 0.001250278 0.001132028 0.001005660 6 6 0.000061076 -0.001125144 -0.001713969 7 1 -0.000180212 0.000054054 0.000152984 8 1 0.000070987 0.000388620 0.000911377 9 1 0.000938056 -0.000144521 0.000292979 10 1 -0.000540074 0.000337616 0.000368316 11 1 0.000161709 -0.000156186 -0.000090876 12 1 0.000530931 -0.000320920 -0.000395530 13 1 -0.000099097 -0.000197781 -0.000243382 14 1 -0.000050749 0.000086537 0.000501150 15 1 0.000438330 -0.000214186 0.000152337 16 1 -0.000306964 -0.000069968 -0.000095130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280780 RMS 0.000802830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251015 RMS 0.000547800 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 --- -0.23108 0.00587 0.01400 0.01425 0.02002 Eigenvalues --- 0.02396 0.04142 0.04855 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06502 0.06627 0.07151 Eigenvalues --- 0.07875 0.08176 0.08252 0.08297 0.08633 Eigenvalues --- 0.09727 0.09945 0.14846 0.14848 0.15938 Eigenvalues --- 0.16066 0.19186 0.31049 0.34419 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34444 Eigenvalues --- 0.34467 0.34597 0.38466 0.38708 0.40652 Eigenvalues --- 0.41578 0.506341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.58558 -0.56500 -0.16752 -0.16752 0.16724 R10 D35 D17 D36 D20 1 0.16724 0.14435 -0.14435 0.13812 -0.13812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05293 -0.16752 -0.00040 -0.23108 2 R2 -0.58352 0.58558 0.00000 0.00587 3 R3 0.00404 0.00493 0.00000 0.01400 4 R4 0.00294 0.00468 0.00082 0.01425 5 R5 -0.05312 0.16724 0.00000 0.02002 6 R6 -0.00004 -0.02287 0.00013 0.02396 7 R7 0.58170 -0.56500 0.00000 0.04142 8 R8 -0.00414 0.00607 0.00078 0.04855 9 R9 -0.00304 0.00260 0.00000 0.05296 10 R10 -0.05312 0.16724 -0.00014 0.06146 11 R11 -0.00304 0.00260 0.00000 0.06224 12 R12 -0.00414 0.00607 0.00000 0.06452 13 R13 0.05293 -0.16752 -0.00033 0.06502 14 R14 -0.00004 -0.02287 0.00000 0.06627 15 R15 0.00294 0.00468 0.00038 0.07151 16 R16 0.00404 0.00493 0.00000 0.07875 17 A1 0.11034 -0.11424 -0.00014 0.08176 18 A2 -0.04441 0.03637 0.00000 0.08252 19 A3 -0.01586 0.02687 -0.00060 0.08297 20 A4 0.04256 -0.01119 0.00000 0.08633 21 A5 0.00003 -0.01815 0.00006 0.09727 22 A6 -0.02178 0.01380 -0.00033 0.09945 23 A7 -0.00019 0.04601 -0.00004 0.14846 24 A8 -0.00694 -0.02862 0.00000 0.14848 25 A9 0.00694 -0.01276 0.00000 0.15938 26 A10 -0.10917 0.08150 -0.00022 0.16066 27 A11 0.04495 -0.03083 0.00000 0.19186 28 A12 0.01496 -0.02110 0.00223 0.31049 29 A13 -0.04227 0.03385 0.00048 0.34419 30 A14 -0.00138 -0.00029 0.00000 0.34435 31 A15 0.02142 -0.00941 0.00000 0.34435 32 A16 -0.10917 0.08150 0.00017 0.34437 33 A17 -0.00138 -0.00029 0.00000 0.34441 34 A18 -0.04227 0.03385 0.00000 0.34441 35 A19 0.01496 -0.02110 0.00002 0.34444 36 A20 0.04495 -0.03083 -0.00014 0.34467 37 A21 0.02142 -0.00941 0.00000 0.34597 38 A22 -0.00019 0.04601 0.00000 0.38466 39 A23 0.00694 -0.01276 -0.00228 0.38708 40 A24 -0.00694 -0.02862 0.00000 0.40652 41 A25 0.11034 -0.11424 0.00000 0.41578 42 A26 0.00003 -0.01815 -0.00370 0.50634 43 A27 0.04256 -0.01119 0.000001000.00000 44 A28 -0.01586 0.02687 0.000001000.00000 45 A29 -0.04441 0.03637 0.000001000.00000 46 A30 -0.02178 0.01380 0.000001000.00000 47 D1 0.05540 -0.04158 0.000001000.00000 48 D2 0.05445 -0.05121 0.000001000.00000 49 D3 0.16445 -0.11816 0.000001000.00000 50 D4 0.16350 -0.12779 0.000001000.00000 51 D5 -0.00527 0.03920 0.000001000.00000 52 D6 -0.00621 0.02957 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00444 -0.00086 0.000001000.00000 55 D9 0.01196 -0.00927 0.000001000.00000 56 D10 -0.01196 0.00927 0.000001000.00000 57 D11 -0.01640 0.00841 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00444 0.00086 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01640 -0.00841 0.000001000.00000 62 D16 0.05760 -0.05914 0.000001000.00000 63 D17 0.16613 -0.14435 0.000001000.00000 64 D18 -0.00357 -0.01836 0.000001000.00000 65 D19 0.05553 -0.05291 0.000001000.00000 66 D20 0.16406 -0.13812 0.000001000.00000 67 D21 -0.00564 -0.01213 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00378 -0.00793 0.000001000.00000 70 D24 0.01247 -0.01331 0.000001000.00000 71 D25 -0.01247 0.01331 0.000001000.00000 72 D26 -0.01624 0.00538 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00378 0.00793 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01624 -0.00538 0.000001000.00000 77 D31 -0.05760 0.05914 0.000001000.00000 78 D32 -0.05553 0.05291 0.000001000.00000 79 D33 0.00357 0.01836 0.000001000.00000 80 D34 0.00564 0.01213 0.000001000.00000 81 D35 -0.16613 0.14435 0.000001000.00000 82 D36 -0.16406 0.13812 0.000001000.00000 83 D37 -0.05540 0.04158 0.000001000.00000 84 D38 0.00527 -0.03920 0.000001000.00000 85 D39 -0.16445 0.11816 0.000001000.00000 86 D40 -0.05445 0.05121 0.000001000.00000 87 D41 0.00621 -0.02957 0.000001000.00000 88 D42 -0.16350 0.12779 0.000001000.00000 RFO step: Lambda0=7.094759584D-07 Lambda=-1.27614493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00758440 RMS(Int)= 0.00004014 Iteration 2 RMS(Cart)= 0.00004546 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 -0.00050 0.00000 -0.00061 -0.00061 2.61351 R2 4.00851 0.00135 0.00000 -0.00490 -0.00489 4.00361 R3 2.02979 0.00000 0.00000 0.00019 0.00019 2.02999 R4 2.03072 -0.00004 0.00000 0.00007 0.00007 2.03079 R5 2.61251 -0.00028 0.00000 0.00221 0.00221 2.61472 R6 2.03529 -0.00067 0.00000 -0.00067 -0.00067 2.03462 R7 4.00228 0.00225 0.00000 -0.01283 -0.01283 3.98945 R8 2.02932 0.00013 0.00000 0.00070 0.00070 2.03003 R9 2.02957 0.00033 0.00000 0.00150 0.00150 2.03106 R10 2.61251 -0.00028 0.00000 0.00221 0.00221 2.61472 R11 2.02957 0.00033 0.00000 0.00150 0.00150 2.03106 R12 2.02932 0.00013 0.00000 0.00070 0.00070 2.03003 R13 2.61412 -0.00050 0.00000 -0.00061 -0.00061 2.61351 R14 2.03529 -0.00067 0.00000 -0.00067 -0.00067 2.03462 R15 2.03072 -0.00004 0.00000 0.00007 0.00007 2.03079 R16 2.02979 0.00000 0.00000 0.00019 0.00019 2.02999 A1 1.80429 0.00007 0.00000 0.00347 0.00344 1.80772 A2 2.08763 -0.00014 0.00000 -0.00026 -0.00026 2.08737 A3 2.07011 0.00022 0.00000 0.00112 0.00113 2.07124 A4 1.75789 0.00053 0.00000 0.00399 0.00400 1.76189 A5 1.61562 -0.00088 0.00000 -0.00919 -0.00917 1.60645 A6 1.99939 0.00006 0.00000 -0.00023 -0.00022 1.99916 A7 2.10948 0.00167 0.00000 0.00503 0.00501 2.11449 A8 2.05219 -0.00074 0.00000 -0.00113 -0.00112 2.05107 A9 2.05504 -0.00092 0.00000 -0.00360 -0.00359 2.05144 A10 1.80566 -0.00013 0.00000 0.00478 0.00474 1.81040 A11 2.09067 -0.00014 0.00000 -0.00430 -0.00431 2.08637 A12 2.06830 0.00012 0.00000 0.00107 0.00104 2.06933 A13 1.76511 0.00045 0.00000 0.00115 0.00118 1.76628 A14 1.60216 -0.00028 0.00000 0.00528 0.00528 1.60744 A15 2.00023 0.00000 0.00000 -0.00248 -0.00250 1.99774 A16 1.80566 -0.00013 0.00000 0.00478 0.00474 1.81040 A17 1.60216 -0.00028 0.00000 0.00528 0.00528 1.60744 A18 1.76511 0.00045 0.00000 0.00115 0.00118 1.76628 A19 2.06830 0.00012 0.00000 0.00107 0.00104 2.06933 A20 2.09067 -0.00014 0.00000 -0.00430 -0.00431 2.08637 A21 2.00023 0.00000 0.00000 -0.00248 -0.00250 1.99774 A22 2.10948 0.00167 0.00000 0.00503 0.00501 2.11449 A23 2.05504 -0.00092 0.00000 -0.00360 -0.00359 2.05144 A24 2.05219 -0.00074 0.00000 -0.00113 -0.00112 2.05107 A25 1.80429 0.00007 0.00000 0.00347 0.00344 1.80772 A26 1.61562 -0.00088 0.00000 -0.00919 -0.00917 1.60645 A27 1.75789 0.00053 0.00000 0.00399 0.00400 1.76189 A28 2.07011 0.00022 0.00000 0.00112 0.00113 2.07124 A29 2.08763 -0.00014 0.00000 -0.00026 -0.00026 2.08737 A30 1.99939 0.00006 0.00000 -0.00023 -0.00022 1.99916 D1 1.13647 -0.00079 0.00000 -0.01152 -0.01152 1.12495 D2 -1.61294 -0.00058 0.00000 -0.01151 -0.01151 -1.62445 D3 3.07028 -0.00015 0.00000 -0.00426 -0.00427 3.06602 D4 0.32087 0.00006 0.00000 -0.00425 -0.00425 0.31662 D5 -0.61753 0.00014 0.00000 -0.00305 -0.00305 -0.62058 D6 2.91625 0.00035 0.00000 -0.00305 -0.00304 2.91321 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09825 0.00002 0.00000 0.00093 0.00094 -2.09732 D9 2.16755 0.00009 0.00000 0.00273 0.00275 2.17029 D10 -2.16755 -0.00009 0.00000 -0.00273 -0.00275 -2.17029 D11 2.01738 -0.00007 0.00000 -0.00180 -0.00181 2.01558 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09825 -0.00002 0.00000 -0.00093 -0.00094 2.09732 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01738 0.00007 0.00000 0.00180 0.00181 -2.01558 D16 -1.13718 0.00089 0.00000 0.01085 0.01087 -1.12631 D17 -3.08239 0.00049 0.00000 0.00811 0.00813 -3.07426 D18 0.60103 0.00053 0.00000 0.02030 0.02030 0.62134 D19 1.61161 0.00072 0.00000 0.01139 0.01139 1.62300 D20 -0.33360 0.00032 0.00000 0.00864 0.00865 -0.32495 D21 -2.93336 0.00036 0.00000 0.02084 0.02083 -2.91254 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09261 0.00002 0.00000 0.00350 0.00351 2.09611 D24 -2.17448 0.00002 0.00000 0.00233 0.00233 -2.17215 D25 2.17448 -0.00002 0.00000 -0.00233 -0.00233 2.17215 D26 -2.01609 0.00001 0.00000 0.00117 0.00117 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09261 -0.00002 0.00000 -0.00350 -0.00351 -2.09611 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01609 -0.00001 0.00000 -0.00117 -0.00117 2.01492 D31 1.13718 -0.00089 0.00000 -0.01085 -0.01087 1.12631 D32 -1.61161 -0.00072 0.00000 -0.01139 -0.01139 -1.62300 D33 -0.60103 -0.00053 0.00000 -0.02030 -0.02030 -0.62134 D34 2.93336 -0.00036 0.00000 -0.02084 -0.02083 2.91254 D35 3.08239 -0.00049 0.00000 -0.00811 -0.00813 3.07426 D36 0.33360 -0.00032 0.00000 -0.00864 -0.00865 0.32495 D37 -1.13647 0.00079 0.00000 0.01152 0.01152 -1.12495 D38 0.61753 -0.00014 0.00000 0.00305 0.00305 0.62058 D39 -3.07028 0.00015 0.00000 0.00426 0.00427 -3.06602 D40 1.61294 0.00058 0.00000 0.01151 0.01151 1.62445 D41 -2.91625 -0.00035 0.00000 0.00305 0.00304 -2.91321 D42 -0.32087 -0.00006 0.00000 0.00425 0.00425 -0.31662 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.030524 0.001800 NO RMS Displacement 0.007590 0.001200 NO Predicted change in Energy=-6.385005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694125 2.488855 -1.060618 2 6 0 -1.428298 1.432072 -0.553750 3 6 0 -0.874904 0.546095 0.353605 4 6 0 0.662042 -0.398937 -0.742552 5 6 0 0.586756 0.193062 -1.990896 6 6 0 0.848279 1.540467 -2.160667 7 1 0 -1.124660 3.120180 -1.815617 8 1 0 -2.274254 1.093638 -1.127381 9 1 0 -0.016723 -0.294465 -2.737462 10 1 0 1.611709 1.997476 -1.558023 11 1 0 0.714822 1.989125 -3.127543 12 1 0 0.013529 2.980160 -0.418194 13 1 0 -1.447349 -0.301058 0.683203 14 1 0 -0.178766 0.922918 1.080636 15 1 0 1.415510 -0.057365 -0.056408 16 1 0 0.393425 -1.432907 -0.629645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383010 0.000000 3 C 2.409777 1.383652 0.000000 4 C 3.206197 2.785276 2.111125 0.000000 5 C 2.788680 2.767847 2.785276 1.383652 0.000000 6 C 2.118621 2.788680 3.206197 2.409777 1.383010 7 H 1.074222 2.129369 3.375472 4.089982 3.395245 8 H 2.109004 1.076676 2.109812 3.316280 3.121230 9 H 3.319269 3.121230 3.316280 2.109812 1.076676 10 H 2.409509 3.251137 3.456019 2.703637 2.119862 11 H 2.550890 3.395245 4.089982 3.375472 2.129369 12 H 1.074646 2.119862 2.703637 3.456019 3.251137 13 H 3.375185 2.129356 1.074243 2.547919 3.395960 14 H 2.702356 2.119384 1.074792 2.403804 3.248542 15 H 3.455754 3.248542 2.403804 1.074792 2.119384 16 H 4.092520 3.395960 2.547919 1.074243 2.129356 6 7 8 9 10 6 C 0.000000 7 H 2.550890 0.000000 8 H 3.319269 2.429425 0.000000 9 H 2.109004 3.706363 3.100909 0.000000 10 H 1.074646 2.968928 4.012865 3.048911 0.000000 11 H 1.074222 2.526684 3.706363 2.429425 1.807725 12 H 2.409509 1.807725 3.048911 4.012865 2.195235 13 H 4.092520 4.248894 2.430466 3.707787 4.434432 14 H 3.455754 3.756456 3.048862 4.010755 3.364966 15 H 2.702356 4.432164 4.010755 3.048862 2.552589 16 H 3.375185 4.943856 3.707787 2.430466 3.756811 11 12 13 14 15 11 H 0.000000 12 H 2.968928 0.000000 13 H 4.943856 3.756811 0.000000 14 H 4.432164 2.552589 1.807035 0.000000 15 H 3.756456 3.364966 2.966880 2.189873 0.000000 16 H 4.248894 4.434432 2.528458 2.966880 1.807035 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 -0.373475 1.159478 1.059311 2 6 0 -0.373475 -0.184897 1.383924 3 6 0 0.694906 -1.000516 1.055562 4 6 0 0.694906 -1.000516 -1.055562 5 6 0 -0.373475 -0.184897 -1.383924 6 6 0 -0.373475 1.159478 -1.059311 7 1 0 -1.244229 1.754551 1.263342 8 1 0 -1.326972 -0.656429 1.550455 9 1 0 -1.326972 -0.656429 -1.550455 10 1 0 0.555032 1.699173 -1.097618 11 1 0 -1.244229 1.754551 -1.263342 12 1 0 0.555032 1.699173 1.097618 13 1 0 0.641526 -2.052945 1.264229 14 1 0 1.686909 -0.588742 1.094936 15 1 0 1.686909 -0.588742 -1.094936 16 1 0 0.641526 -2.052945 -1.264229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393691 3.8097381 2.4041349 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 229.3984840719 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973802 0.000000 0.000000 -0.227397 Ang= -26.29 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602688466 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.002751829 0.000283598 0.001300549 2 6 0.001246152 0.001233746 -0.000078928 3 6 -0.001215623 0.000307699 0.000741240 4 6 0.000833925 -0.000952520 -0.000720506 5 6 0.000669662 0.001588216 0.000332228 6 6 0.001333288 -0.002228245 -0.001612974 7 1 -0.000122423 -0.000056660 0.000140712 8 1 0.000050268 0.000215570 0.000355357 9 1 0.000406145 -0.000003251 0.000101543 10 1 -0.000383500 0.000084675 0.000159910 11 1 0.000076800 -0.000179158 -0.000001375 12 1 0.000199108 -0.000273557 -0.000255609 13 1 -0.000048863 0.000042196 -0.000116230 14 1 -0.000074314 -0.000081649 -0.000148941 15 1 -0.000161360 -0.000028127 -0.000086860 16 1 -0.000057436 0.000047468 -0.000110116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751829 RMS 0.000790376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327581 RMS 0.000415720 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 --- -0.23380 0.00587 0.01392 0.01642 0.02000 Eigenvalues --- 0.02660 0.04135 0.04517 0.05295 0.06096 Eigenvalues --- 0.06222 0.06449 0.06594 0.06646 0.07207 Eigenvalues --- 0.07866 0.08197 0.08272 0.08322 0.08653 Eigenvalues --- 0.09776 0.09971 0.14861 0.14863 0.15995 Eigenvalues --- 0.16125 0.19253 0.30509 0.34423 0.34435 Eigenvalues --- 0.34435 0.34438 0.34441 0.34441 0.34448 Eigenvalues --- 0.34468 0.34597 0.38327 0.38469 0.40678 Eigenvalues --- 0.41635 0.495651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.58168 -0.57399 -0.17003 -0.17003 0.16879 R10 D35 D17 D42 D4 1 0.16879 0.13441 -0.13441 0.13059 -0.13059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05282 -0.17003 0.00115 -0.23380 2 R2 -0.58415 0.58168 0.00000 0.00587 3 R3 0.00402 0.00484 0.00000 0.01392 4 R4 0.00293 0.00429 0.00056 0.01642 5 R5 -0.05305 0.16879 0.00000 0.02000 6 R6 -0.00005 -0.02314 0.00008 0.02660 7 R7 0.58185 -0.57399 0.00000 0.04135 8 R8 -0.00415 0.00643 0.00063 0.04517 9 R9 -0.00305 0.00304 0.00000 0.05295 10 R10 -0.05305 0.16879 -0.00021 0.06096 11 R11 -0.00305 0.00304 0.00000 0.06222 12 R12 -0.00415 0.00643 0.00000 0.06449 13 R13 0.05282 -0.17003 0.00022 0.06594 14 R14 -0.00005 -0.02314 0.00000 0.06646 15 R15 0.00293 0.00429 -0.00006 0.07207 16 R16 0.00402 0.00484 0.00000 0.07866 17 A1 0.11054 -0.10903 0.00007 0.08197 18 A2 -0.04491 0.03534 0.00000 0.08272 19 A3 -0.01537 0.02701 0.00024 0.08322 20 A4 0.04276 -0.00581 0.00000 0.08653 21 A5 -0.00048 -0.02585 0.00052 0.09776 22 A6 -0.02155 0.01275 -0.00008 0.09971 23 A7 -0.00016 0.04969 0.00006 0.14861 24 A8 -0.00677 -0.02947 0.00000 0.14863 25 A9 0.00669 -0.01555 0.00000 0.15995 26 A10 -0.10913 0.08697 -0.00089 0.16125 27 A11 0.04551 -0.03564 0.00000 0.19253 28 A12 0.01585 -0.02136 0.00144 0.30509 29 A13 -0.04296 0.03624 -0.00012 0.34423 30 A14 -0.00098 0.00491 0.00000 0.34435 31 A15 0.02187 -0.01251 0.00000 0.34435 32 A16 -0.10913 0.08697 -0.00007 0.34438 33 A17 -0.00098 0.00491 0.00000 0.34441 34 A18 -0.04296 0.03624 0.00000 0.34441 35 A19 0.01585 -0.02136 -0.00018 0.34448 36 A20 0.04551 -0.03564 -0.00021 0.34468 37 A21 0.02187 -0.01251 0.00000 0.34597 38 A22 -0.00016 0.04969 -0.00108 0.38327 39 A23 0.00669 -0.01555 0.00000 0.38469 40 A24 -0.00677 -0.02947 0.00000 0.40678 41 A25 0.11054 -0.10903 -0.00093 0.41635 42 A26 -0.00048 -0.02585 -0.00278 0.49565 43 A27 0.04276 -0.00581 0.000001000.00000 44 A28 -0.01537 0.02701 0.000001000.00000 45 A29 -0.04491 0.03534 0.000001000.00000 46 A30 -0.02155 0.01275 0.000001000.00000 47 D1 0.05452 -0.05458 0.000001000.00000 48 D2 0.05374 -0.06364 0.000001000.00000 49 D3 0.16397 -0.12153 0.000001000.00000 50 D4 0.16320 -0.13059 0.000001000.00000 51 D5 -0.00575 0.03214 0.000001000.00000 52 D6 -0.00653 0.02308 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00387 -0.00066 0.000001000.00000 55 D9 0.01273 -0.00701 0.000001000.00000 56 D10 -0.01273 0.00701 0.000001000.00000 57 D11 -0.01661 0.00635 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00387 0.00066 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01661 -0.00635 0.000001000.00000 62 D16 0.05730 -0.04511 0.000001000.00000 63 D17 0.16584 -0.13441 0.000001000.00000 64 D18 -0.00350 0.00524 0.000001000.00000 65 D19 0.05518 -0.03904 0.000001000.00000 66 D20 0.16372 -0.12835 0.000001000.00000 67 D21 -0.00563 0.01130 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00380 -0.00485 0.000001000.00000 70 D24 0.01267 -0.01167 0.000001000.00000 71 D25 -0.01267 0.01167 0.000001000.00000 72 D26 -0.01647 0.00682 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00380 0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01647 -0.00682 0.000001000.00000 77 D31 -0.05730 0.04511 0.000001000.00000 78 D32 -0.05518 0.03904 0.000001000.00000 79 D33 0.00350 -0.00524 0.000001000.00000 80 D34 0.00563 -0.01130 0.000001000.00000 81 D35 -0.16584 0.13441 0.000001000.00000 82 D36 -0.16372 0.12835 0.000001000.00000 83 D37 -0.05452 0.05458 0.000001000.00000 84 D38 0.00575 -0.03214 0.000001000.00000 85 D39 -0.16397 0.12153 0.000001000.00000 86 D40 -0.05374 0.06364 0.000001000.00000 87 D41 0.00653 -0.02308 0.000001000.00000 88 D42 -0.16320 0.13059 0.000001000.00000 RFO step: Lambda0=5.648100320D-06 Lambda=-6.57185285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456251 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 ClnCor: largest displacement from symmetrization is 8.50D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00134 0.00000 -0.00185 -0.00185 2.61166 R2 4.00361 0.00233 0.00000 0.00832 0.00832 4.01193 R3 2.02999 -0.00008 0.00000 -0.00039 -0.00039 2.02960 R4 2.03079 -0.00015 0.00000 -0.00059 -0.00059 2.03020 R5 2.61472 -0.00006 0.00000 -0.00002 -0.00002 2.61470 R6 2.03462 -0.00030 0.00000 0.00085 0.00085 2.03547 R7 3.98945 0.00141 0.00000 0.00950 0.00950 3.99895 R8 2.03003 -0.00004 0.00000 -0.00017 -0.00017 2.02986 R9 2.03106 -0.00018 0.00000 -0.00050 -0.00050 2.03056 R10 2.61472 -0.00006 0.00000 -0.00002 -0.00002 2.61470 R11 2.03106 -0.00018 0.00000 -0.00050 -0.00050 2.03056 R12 2.03003 -0.00004 0.00000 -0.00017 -0.00017 2.02986 R13 2.61351 -0.00134 0.00000 -0.00185 -0.00185 2.61166 R14 2.03462 -0.00030 0.00000 0.00085 0.00085 2.03547 R15 2.03079 -0.00015 0.00000 -0.00059 -0.00059 2.03020 R16 2.02999 -0.00008 0.00000 -0.00039 -0.00039 2.02960 A1 1.80772 -0.00003 0.00000 0.00143 0.00143 1.80915 A2 2.08737 -0.00010 0.00000 -0.00035 -0.00035 2.08701 A3 2.07124 0.00011 0.00000 0.00023 0.00023 2.07147 A4 1.76189 0.00035 0.00000 0.00282 0.00282 1.76471 A5 1.60645 -0.00046 0.00000 -0.00423 -0.00423 1.60222 A6 1.99916 0.00007 0.00000 -0.00001 -0.00001 1.99916 A7 2.11449 0.00073 0.00000 0.00000 0.00000 2.11448 A8 2.05107 -0.00036 0.00000 0.00143 0.00143 2.05250 A9 2.05144 -0.00036 0.00000 0.00006 0.00006 2.05150 A10 1.81040 0.00003 0.00000 0.00103 0.00103 1.81142 A11 2.08637 -0.00009 0.00000 -0.00236 -0.00236 2.08401 A12 2.06933 0.00004 0.00000 0.00230 0.00229 2.07162 A13 1.76628 0.00022 0.00000 -0.00387 -0.00388 1.76241 A14 1.60744 -0.00026 0.00000 0.00352 0.00351 1.61095 A15 1.99774 0.00005 0.00000 -0.00011 -0.00010 1.99763 A16 1.81040 0.00003 0.00000 0.00103 0.00103 1.81142 A17 1.60744 -0.00026 0.00000 0.00352 0.00351 1.61095 A18 1.76628 0.00022 0.00000 -0.00387 -0.00388 1.76241 A19 2.06933 0.00004 0.00000 0.00230 0.00229 2.07162 A20 2.08637 -0.00009 0.00000 -0.00236 -0.00236 2.08401 A21 1.99774 0.00005 0.00000 -0.00011 -0.00010 1.99763 A22 2.11449 0.00073 0.00000 0.00000 0.00000 2.11448 A23 2.05144 -0.00036 0.00000 0.00006 0.00006 2.05150 A24 2.05107 -0.00036 0.00000 0.00143 0.00143 2.05250 A25 1.80772 -0.00003 0.00000 0.00143 0.00143 1.80915 A26 1.60645 -0.00046 0.00000 -0.00423 -0.00423 1.60222 A27 1.76189 0.00035 0.00000 0.00282 0.00282 1.76471 A28 2.07124 0.00011 0.00000 0.00023 0.00023 2.07147 A29 2.08737 -0.00010 0.00000 -0.00035 -0.00035 2.08701 A30 1.99916 0.00007 0.00000 -0.00001 -0.00001 1.99916 D1 1.12495 -0.00042 0.00000 -0.00245 -0.00245 1.12250 D2 -1.62445 -0.00036 0.00000 -0.00671 -0.00671 -1.63116 D3 3.06602 -0.00006 0.00000 0.00190 0.00190 3.06792 D4 0.31662 0.00000 0.00000 -0.00236 -0.00236 0.31426 D5 -0.62058 0.00010 0.00000 0.00165 0.00165 -0.61893 D6 2.91321 0.00017 0.00000 -0.00261 -0.00261 2.91060 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09732 0.00003 0.00000 0.00077 0.00077 -2.09655 D9 2.17029 0.00002 0.00000 0.00138 0.00139 2.17168 D10 -2.17029 -0.00002 0.00000 -0.00138 -0.00139 -2.17168 D11 2.01558 0.00001 0.00000 -0.00062 -0.00062 2.01495 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09732 -0.00003 0.00000 -0.00077 -0.00077 2.09655 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01558 -0.00001 0.00000 0.00062 0.00062 -2.01495 D16 -1.12631 0.00039 0.00000 0.00266 0.00266 -1.12365 D17 -3.07426 0.00014 0.00000 0.00791 0.00791 -3.06635 D18 0.62134 0.00011 0.00000 0.00825 0.00825 0.62959 D19 1.62300 0.00033 0.00000 0.00721 0.00721 1.63021 D20 -0.32495 0.00008 0.00000 0.01247 0.01246 -0.31248 D21 -2.91254 0.00005 0.00000 0.01281 0.01281 -2.89973 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09611 -0.00003 0.00000 0.00366 0.00367 2.09978 D24 -2.17215 -0.00001 0.00000 0.00386 0.00386 -2.16829 D25 2.17215 0.00001 0.00000 -0.00386 -0.00386 2.16829 D26 -2.01492 -0.00002 0.00000 -0.00020 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09611 0.00003 0.00000 -0.00366 -0.00367 -2.09978 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00020 0.00020 2.01512 D31 1.12631 -0.00039 0.00000 -0.00266 -0.00266 1.12365 D32 -1.62300 -0.00033 0.00000 -0.00721 -0.00721 -1.63021 D33 -0.62134 -0.00011 0.00000 -0.00825 -0.00825 -0.62959 D34 2.91254 -0.00005 0.00000 -0.01281 -0.01281 2.89973 D35 3.07426 -0.00014 0.00000 -0.00791 -0.00791 3.06635 D36 0.32495 -0.00008 0.00000 -0.01247 -0.01246 0.31248 D37 -1.12495 0.00042 0.00000 0.00245 0.00245 -1.12250 D38 0.62058 -0.00010 0.00000 -0.00165 -0.00165 0.61893 D39 -3.06602 0.00006 0.00000 -0.00190 -0.00190 -3.06792 D40 1.62445 0.00036 0.00000 0.00671 0.00671 1.63116 D41 -2.91321 -0.00017 0.00000 0.00261 0.00261 -2.91060 D42 -0.31662 0.00000 0.00000 0.00236 0.00236 -0.31426 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.017718 0.001800 NO RMS Displacement 0.004562 0.001200 NO Predicted change in Energy=-3.008137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696418 2.489500 -1.060150 2 6 0 -1.430223 1.434724 -0.551239 3 6 0 -0.875750 0.548493 0.355193 4 6 0 0.664856 -0.398790 -0.743574 5 6 0 0.590498 0.192229 -1.992426 6 6 0 0.849191 1.539141 -2.162485 7 1 0 -1.128881 3.121740 -1.812986 8 1 0 -2.281094 1.098532 -1.119741 9 1 0 -0.007347 -0.299542 -2.741388 10 1 0 1.609215 1.998636 -1.557985 11 1 0 0.718081 1.986086 -3.130248 12 1 0 0.014464 2.979211 -0.420601 13 1 0 -1.447654 -0.300916 0.679595 14 1 0 -0.183083 0.923758 1.085944 15 1 0 1.420329 -0.062143 -0.057617 16 1 0 0.390808 -1.431343 -0.631604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382032 0.000000 3 C 2.408912 1.383641 0.000000 4 C 3.208660 2.790721 2.116153 0.000000 5 C 2.793339 2.775631 2.790721 1.383641 0.000000 6 C 2.123024 2.793339 3.208660 2.408912 1.382032 7 H 1.074018 2.128107 3.374415 4.093320 3.401543 8 H 2.109394 1.077126 2.110205 3.325973 3.135125 9 H 3.328684 3.135125 3.325973 2.110205 1.077126 10 H 2.409301 3.251111 3.455172 2.702356 2.118874 11 H 2.557252 3.401543 4.093320 3.374415 2.128107 12 H 1.074333 2.118874 2.702356 3.455172 3.251111 13 H 3.373053 2.127840 1.074154 2.549057 3.396609 14 H 2.705693 2.120569 1.074527 2.411487 3.257288 15 H 3.463607 3.257288 2.411487 1.074527 2.120569 16 H 4.091298 3.396609 2.549057 1.074154 2.127840 6 7 8 9 10 6 C 0.000000 7 H 2.557252 0.000000 8 H 3.328684 2.429312 0.000000 9 H 2.109394 3.718190 3.123183 0.000000 10 H 1.074333 2.970448 4.017057 3.048826 0.000000 11 H 1.074018 2.536958 3.718190 2.429312 1.807287 12 H 2.409301 1.807287 3.048826 4.017057 2.190525 13 H 4.091298 4.246075 2.427074 3.711820 4.431608 14 H 3.463607 3.758917 3.049138 4.021916 3.370171 15 H 2.705693 4.440372 4.021916 3.049138 2.556089 16 H 3.373053 4.943247 3.711820 2.427074 3.755989 11 12 13 14 15 11 H 0.000000 12 H 2.970448 0.000000 13 H 4.943247 3.755989 0.000000 14 H 4.440372 2.556089 1.806678 0.000000 15 H 3.758917 3.370171 2.970828 2.202421 0.000000 16 H 4.246075 4.431608 2.525282 2.970828 1.806678 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 0.179108 1.204440 1.061512 2 6 0 -0.415808 0.000441 1.387816 3 6 0 0.179108 -1.204470 1.058076 4 6 0 0.179108 -1.204470 -1.058076 5 6 0 -0.415808 0.000441 -1.387816 6 6 0 0.179108 1.204440 -1.061512 7 1 0 -0.336278 2.123710 1.268479 8 1 0 -1.478824 -0.000020 1.561592 9 1 0 -1.478824 -0.000020 -1.561592 10 1 0 1.250514 1.276141 -1.095263 11 1 0 -0.336278 2.123710 -1.268479 12 1 0 1.250514 1.276141 1.095263 13 1 0 -0.339968 -2.122359 1.262641 14 1 0 1.250112 -1.279941 1.101211 15 1 0 1.250112 -1.279941 -1.101211 16 1 0 -0.339968 -2.122359 -1.262641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429900 3.7934039 2.3978869 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 229.2556610485 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973674 0.000000 0.000000 0.227945 Ang= 26.35 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) = -231.602720929 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.002709927 0.000904523 0.001133922 2 6 0.001173682 0.000543451 -0.000413353 3 6 -0.001129679 -0.000579470 0.000455912 4 6 0.000034804 -0.001295484 -0.000374603 5 6 -0.000028747 0.001282797 0.000444225 6 6 0.001609511 -0.001751399 -0.001946720 7 1 -0.000020334 0.000015840 -0.000111201 8 1 0.000542294 0.000219387 0.000284858 9 1 0.000325797 0.000352506 0.000439264 10 1 -0.000253452 0.000175321 0.000285879 11 1 -0.000072525 0.000047931 -0.000073978 12 1 0.000345618 -0.000193033 -0.000141381 13 1 -0.000134772 0.000084217 0.000225526 14 1 0.000437621 -0.000075368 -0.000367688 15 1 -0.000353375 0.000410997 0.000196454 16 1 0.000233484 -0.000142216 -0.000037116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709927 RMS 0.000767376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756167 RMS 0.000364608 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 --- -0.23522 0.00585 0.01377 0.01390 0.01996 Eigenvalues --- 0.02837 0.04013 0.04138 0.05296 0.06220 Eigenvalues --- 0.06242 0.06447 0.06626 0.06649 0.07379 Eigenvalues --- 0.07867 0.08207 0.08277 0.08319 0.08657 Eigenvalues --- 0.09749 0.10031 0.14883 0.14885 0.16009 Eigenvalues --- 0.16265 0.19256 0.29498 0.34423 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34449 Eigenvalues --- 0.34476 0.34597 0.37896 0.38489 0.40687 Eigenvalues --- 0.41548 0.477891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.60548 -0.55090 -0.17389 -0.17389 0.17085 R10 D4 D42 D3 D39 1 0.17085 -0.14328 0.14328 -0.11702 0.11702 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05286 -0.17389 0.00167 -0.23522 2 R2 -0.58363 0.60548 0.00000 0.00585 3 R3 0.00405 0.00435 0.00030 0.01377 4 R4 0.00296 0.00317 0.00000 0.01390 5 R5 -0.05298 0.17085 0.00000 0.01996 6 R6 -0.00003 -0.02198 0.00047 0.02837 7 R7 0.58246 -0.55090 0.00018 0.04013 8 R8 -0.00412 0.00672 0.00000 0.04138 9 R9 -0.00303 0.00298 0.00000 0.05296 10 R10 -0.05298 0.17085 0.00000 0.06220 11 R11 -0.00303 0.00298 0.00012 0.06242 12 R12 -0.00412 0.00672 0.00000 0.06447 13 R13 0.05286 -0.17389 0.00006 0.06626 14 R14 -0.00003 -0.02198 0.00000 0.06649 15 R15 0.00296 0.00317 0.00022 0.07379 16 R16 0.00405 0.00435 0.00000 0.07867 17 A1 0.11024 -0.10439 -0.00004 0.08207 18 A2 -0.04520 0.03550 0.00000 0.08277 19 A3 -0.01519 0.02867 -0.00035 0.08319 20 A4 0.04278 0.00512 0.00000 0.08657 21 A5 -0.00018 -0.04618 0.00004 0.09749 22 A6 -0.02148 0.01290 -0.00020 0.10031 23 A7 -0.00004 0.05541 0.00000 0.14883 24 A8 -0.00677 -0.02597 -0.00003 0.14885 25 A9 0.00669 -0.01862 0.00000 0.16009 26 A10 -0.10954 0.09117 -0.00023 0.16265 27 A11 0.04524 -0.04578 0.00000 0.19256 28 A12 0.01616 -0.01249 0.00161 0.29498 29 A13 -0.04320 0.02305 0.00006 0.34423 30 A14 -0.00037 0.02137 0.00000 0.34435 31 A15 0.02192 -0.01447 0.00000 0.34435 32 A16 -0.10954 0.09117 -0.00001 0.34439 33 A17 -0.00037 0.02137 0.00000 0.34441 34 A18 -0.04320 0.02305 0.00000 0.34441 35 A19 0.01616 -0.01249 0.00000 0.34449 36 A20 0.04524 -0.04578 0.00012 0.34476 37 A21 0.02192 -0.01447 0.00000 0.34597 38 A22 -0.00004 0.05541 -0.00176 0.37896 39 A23 0.00669 -0.01862 0.00000 0.38489 40 A24 -0.00677 -0.02597 0.00000 0.40687 41 A25 0.11024 -0.10439 -0.00003 0.41548 42 A26 -0.00018 -0.04618 -0.00160 0.47789 43 A27 0.04278 0.00512 0.000001000.00000 44 A28 -0.01519 0.02867 0.000001000.00000 45 A29 -0.04520 0.03550 0.000001000.00000 46 A30 -0.02148 0.01290 0.000001000.00000 47 D1 0.05515 -0.06697 0.000001000.00000 48 D2 0.05405 -0.09323 0.000001000.00000 49 D3 0.16439 -0.11702 0.000001000.00000 50 D4 0.16329 -0.14328 0.000001000.00000 51 D5 -0.00528 0.04053 0.000001000.00000 52 D6 -0.00638 0.01427 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00363 0.00239 0.000001000.00000 55 D9 0.01298 -0.00078 0.000001000.00000 56 D10 -0.01298 0.00078 0.000001000.00000 57 D11 -0.01662 0.00317 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00363 -0.00239 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01662 -0.00317 0.000001000.00000 62 D16 0.05660 -0.03237 0.000001000.00000 63 D17 0.16529 -0.10283 0.000001000.00000 64 D18 -0.00411 0.04361 0.000001000.00000 65 D19 0.05483 -0.00771 0.000001000.00000 66 D20 0.16352 -0.07817 0.000001000.00000 67 D21 -0.00588 0.06827 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00401 0.01081 0.000001000.00000 70 D24 0.01252 0.00409 0.000001000.00000 71 D25 -0.01252 -0.00409 0.000001000.00000 72 D26 -0.01653 0.00672 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00401 -0.01081 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01653 -0.00672 0.000001000.00000 77 D31 -0.05660 0.03237 0.000001000.00000 78 D32 -0.05483 0.00771 0.000001000.00000 79 D33 0.00411 -0.04361 0.000001000.00000 80 D34 0.00588 -0.06827 0.000001000.00000 81 D35 -0.16529 0.10283 0.000001000.00000 82 D36 -0.16352 0.07817 0.000001000.00000 83 D37 -0.05515 0.06697 0.000001000.00000 84 D38 0.00528 -0.04053 0.000001000.00000 85 D39 -0.16439 0.11702 0.000001000.00000 86 D40 -0.05405 0.09323 0.000001000.00000 87 D41 0.00638 -0.01427 0.000001000.00000 88 D42 -0.16329 0.14328 0.000001000.00000 RFO step: Lambda0=1.191333040D-05 Lambda=-4.06613118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198133 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00062 0.00000 0.00071 0.00071 2.61237 R2 4.01193 0.00176 0.00000 0.00210 0.00210 4.01403 R3 2.02960 0.00010 0.00000 0.00016 0.00016 2.02976 R4 2.03020 0.00006 0.00000 0.00008 0.00008 2.03028 R5 2.61470 0.00031 0.00000 -0.00096 -0.00096 2.61374 R6 2.03547 -0.00065 0.00000 -0.00083 -0.00083 2.03465 R7 3.99895 0.00030 0.00000 0.01244 0.01244 4.01139 R8 2.02986 0.00007 0.00000 0.00010 0.00010 2.02995 R9 2.03056 0.00001 0.00000 -0.00006 -0.00006 2.03051 R10 2.61470 0.00031 0.00000 -0.00096 -0.00096 2.61374 R11 2.03056 0.00001 0.00000 -0.00006 -0.00006 2.03051 R12 2.02986 0.00007 0.00000 0.00010 0.00010 2.02995 R13 2.61166 -0.00062 0.00000 0.00071 0.00071 2.61237 R14 2.03547 -0.00065 0.00000 -0.00083 -0.00083 2.03465 R15 2.03020 0.00006 0.00000 0.00008 0.00008 2.03028 R16 2.02960 0.00010 0.00000 0.00016 0.00016 2.02976 A1 1.80915 -0.00031 0.00000 -0.00171 -0.00171 1.80745 A2 2.08701 0.00006 0.00000 0.00121 0.00121 2.08823 A3 2.07147 0.00010 0.00000 0.00034 0.00033 2.07180 A4 1.76471 0.00026 0.00000 0.00055 0.00055 1.76526 A5 1.60222 -0.00032 0.00000 -0.00299 -0.00299 1.59923 A6 1.99916 0.00003 0.00000 0.00056 0.00056 1.99972 A7 2.11448 0.00121 0.00000 0.00396 0.00395 2.11844 A8 2.05250 -0.00058 0.00000 -0.00022 -0.00024 2.05226 A9 2.05150 -0.00057 0.00000 -0.00095 -0.00097 2.05054 A10 1.81142 -0.00011 0.00000 -0.00359 -0.00358 1.80784 A11 2.08401 0.00004 0.00000 0.00130 0.00129 2.08530 A12 2.07162 0.00001 0.00000 0.00171 0.00170 2.07333 A13 1.76241 0.00029 0.00000 -0.00268 -0.00268 1.75973 A14 1.61095 -0.00039 0.00000 -0.00166 -0.00166 1.60929 A15 1.99763 0.00005 0.00000 0.00126 0.00125 1.99889 A16 1.81142 -0.00011 0.00000 -0.00359 -0.00358 1.80784 A17 1.61095 -0.00039 0.00000 -0.00166 -0.00166 1.60929 A18 1.76241 0.00029 0.00000 -0.00268 -0.00268 1.75973 A19 2.07162 0.00001 0.00000 0.00171 0.00170 2.07333 A20 2.08401 0.00004 0.00000 0.00130 0.00129 2.08530 A21 1.99763 0.00005 0.00000 0.00126 0.00125 1.99889 A22 2.11448 0.00121 0.00000 0.00396 0.00395 2.11844 A23 2.05150 -0.00057 0.00000 -0.00095 -0.00097 2.05054 A24 2.05250 -0.00058 0.00000 -0.00022 -0.00024 2.05226 A25 1.80915 -0.00031 0.00000 -0.00171 -0.00171 1.80745 A26 1.60222 -0.00032 0.00000 -0.00299 -0.00299 1.59923 A27 1.76471 0.00026 0.00000 0.00055 0.00055 1.76526 A28 2.07147 0.00010 0.00000 0.00034 0.00033 2.07180 A29 2.08701 0.00006 0.00000 0.00121 0.00121 2.08823 A30 1.99916 0.00003 0.00000 0.00056 0.00056 1.99972 D1 1.12250 -0.00029 0.00000 0.00378 0.00378 1.12628 D2 -1.63116 -0.00032 0.00000 -0.00396 -0.00396 -1.63512 D3 3.06792 -0.00015 0.00000 0.00385 0.00385 3.07177 D4 0.31426 -0.00018 0.00000 -0.00389 -0.00389 0.31037 D5 -0.61893 0.00024 0.00000 0.00824 0.00824 -0.61069 D6 2.91060 0.00021 0.00000 0.00050 0.00050 2.91110 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09655 0.00004 0.00000 0.00084 0.00084 -2.09571 D9 2.17168 0.00005 0.00000 0.00089 0.00089 2.17257 D10 -2.17168 -0.00005 0.00000 -0.00089 -0.00089 -2.17257 D11 2.01495 -0.00001 0.00000 -0.00004 -0.00005 2.01491 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09655 -0.00004 0.00000 -0.00084 -0.00084 2.09571 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01495 0.00001 0.00000 0.00004 0.00005 -2.01491 D16 -1.12365 0.00019 0.00000 -0.00282 -0.00283 -1.12648 D17 -3.06635 -0.00012 0.00000 0.00240 0.00240 -3.06395 D18 0.62959 -0.00034 0.00000 -0.00636 -0.00637 0.62323 D19 1.63021 0.00022 0.00000 0.00507 0.00507 1.63528 D20 -0.31248 -0.00009 0.00000 0.01029 0.01029 -0.30219 D21 -2.89973 -0.00031 0.00000 0.00153 0.00153 -2.89820 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09978 -0.00013 0.00000 0.00060 0.00060 2.10038 D24 -2.16829 -0.00013 0.00000 0.00115 0.00115 -2.16715 D25 2.16829 0.00013 0.00000 -0.00115 -0.00115 2.16715 D26 -2.01512 0.00000 0.00000 -0.00054 -0.00054 -2.01566 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09978 0.00013 0.00000 -0.00060 -0.00060 -2.10038 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01512 0.00000 0.00000 0.00054 0.00054 2.01566 D31 1.12365 -0.00019 0.00000 0.00282 0.00283 1.12648 D32 -1.63021 -0.00022 0.00000 -0.00507 -0.00507 -1.63528 D33 -0.62959 0.00034 0.00000 0.00636 0.00637 -0.62323 D34 2.89973 0.00031 0.00000 -0.00153 -0.00153 2.89820 D35 3.06635 0.00012 0.00000 -0.00240 -0.00240 3.06395 D36 0.31248 0.00009 0.00000 -0.01029 -0.01029 0.30219 D37 -1.12250 0.00029 0.00000 -0.00378 -0.00378 -1.12628 D38 0.61893 -0.00024 0.00000 -0.00824 -0.00824 0.61069 D39 -3.06792 0.00015 0.00000 -0.00385 -0.00385 -3.07177 D40 1.63116 0.00032 0.00000 0.00396 0.00396 1.63512 D41 -2.91060 -0.00021 0.00000 -0.00050 -0.00050 -2.91110 D42 -0.31426 0.00018 0.00000 0.00389 0.00389 -0.31037 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.005132 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-1.439857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696956 2.490836 -1.060987 2 6 0 -1.428509 1.434239 -0.551590 3 6 0 -0.878022 0.549245 0.357698 4 6 0 0.667377 -0.400985 -0.744487 5 6 0 0.589814 0.193219 -1.991067 6 6 0 0.849461 1.539980 -2.163898 7 1 0 -1.130102 3.123027 -1.813592 8 1 0 -2.280822 1.099081 -1.117710 9 1 0 -0.005470 -0.299980 -2.740501 10 1 0 1.607257 2.001334 -1.557945 11 1 0 0.718535 1.986343 -3.132048 12 1 0 0.016370 2.979533 -0.423317 13 1 0 -1.449156 -0.301847 0.679204 14 1 0 -0.184196 0.922622 1.088273 15 1 0 1.421417 -0.064632 -0.056857 16 1 0 0.389995 -1.432699 -0.632487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382408 0.000000 3 C 2.411478 1.383133 0.000000 4 C 3.213129 2.792489 2.122735 0.000000 5 C 2.792824 2.772337 2.792489 1.383133 0.000000 6 C 2.124134 2.792824 3.213129 2.411478 1.382408 7 H 1.074102 2.129248 3.376744 4.097874 3.401967 8 H 2.109225 1.076689 2.108790 3.328868 3.134308 9 H 3.329801 3.134308 3.328868 2.108790 1.076689 10 H 2.407484 3.248111 3.457580 2.704852 2.119449 11 H 2.558793 3.401967 4.097874 3.376744 2.129248 12 H 1.074376 2.119449 2.704852 3.457580 3.248111 13 H 3.375373 2.128210 1.074206 2.552731 3.396003 14 H 2.709527 2.121136 1.074497 2.415807 3.257830 15 H 3.467881 3.257830 2.415807 1.074497 2.121136 16 H 4.093800 3.396003 2.552731 1.074206 2.128210 6 7 8 9 10 6 C 0.000000 7 H 2.558793 0.000000 8 H 3.329801 2.429973 0.000000 9 H 2.109225 3.720341 3.125388 0.000000 10 H 1.074376 2.969291 4.015598 3.048832 0.000000 11 H 1.074102 2.539259 3.720341 2.429973 1.807721 12 H 2.407484 1.807721 3.048832 4.015598 2.185218 13 H 4.093800 4.248010 2.425524 3.711955 4.432961 14 H 3.467881 3.762624 3.048498 4.023209 3.372743 15 H 2.709527 4.444945 4.023209 3.048498 2.560472 16 H 3.375373 4.945740 3.711955 2.425524 3.759093 11 12 13 14 15 11 H 0.000000 12 H 2.969291 0.000000 13 H 4.945740 3.759093 0.000000 14 H 4.444945 2.560472 1.807425 0.000000 15 H 3.762624 3.372743 2.972919 2.205446 0.000000 16 H 4.248010 4.432961 2.526230 2.972919 1.807425 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 -0.372599 1.160688 1.062067 2 6 0 -0.372599 -0.183191 1.386168 3 6 0 0.693500 -1.002333 1.061367 4 6 0 0.693500 -1.002333 -1.061367 5 6 0 -0.372599 -0.183191 -1.386168 6 6 0 -0.372599 1.160688 -1.062067 7 1 0 -1.241329 1.757280 1.269629 8 1 0 -1.324912 -0.653507 1.562694 9 1 0 -1.324912 -0.653507 -1.562694 10 1 0 0.556755 1.698879 -1.092609 11 1 0 -1.241329 1.757280 -1.269629 12 1 0 0.556755 1.698879 1.092609 13 1 0 0.631501 -2.055601 1.263115 14 1 0 1.688174 -0.598033 1.102723 15 1 0 1.688174 -0.598033 -1.102723 16 1 0 0.631501 -2.055601 -1.263115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362477 3.7912979 2.3946611 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 229.1696398914 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973919 0.000000 0.000000 -0.226897 Ang= -26.23 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) = -231.602738836 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.001786238 0.000250784 0.000966225 2 6 0.000502526 0.000742210 0.000548791 3 6 -0.001093380 -0.000011068 0.000007632 4 6 0.000064194 -0.000722834 -0.000817956 5 6 0.000868494 0.000517185 0.000287782 6 6 0.001001177 -0.001463132 -0.001021772 7 1 -0.000086163 -0.000104822 0.000012628 8 1 0.000413135 0.000063468 -0.000080142 9 1 -0.000044023 0.000344564 0.000245905 10 1 -0.000047682 0.000010743 0.000041543 11 1 -0.000053602 -0.000124843 -0.000010594 12 1 0.000041272 -0.000043953 -0.000021899 13 1 -0.000191017 0.000283714 0.000232171 14 1 0.000481625 -0.000123827 -0.000439949 15 1 -0.000442233 0.000444232 0.000218951 16 1 0.000371915 -0.000062420 -0.000169315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786238 RMS 0.000551623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001630622 RMS 0.000302948 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22817 0.00586 0.00808 0.01394 0.01893 Eigenvalues --- 0.01990 0.04076 0.04117 0.05290 0.06232 Eigenvalues --- 0.06243 0.06437 0.06631 0.06851 0.07376 Eigenvalues --- 0.07867 0.08202 0.08273 0.08343 0.08658 Eigenvalues --- 0.09714 0.10056 0.14929 0.14940 0.15966 Eigenvalues --- 0.17014 0.19256 0.28430 0.34425 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34488 0.34597 0.37271 0.38485 0.40692 Eigenvalues --- 0.41580 0.472741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.64552 -0.50104 -0.17441 -0.17441 0.16967 R10 D4 D42 A1 A25 1 0.16967 -0.15473 0.15473 -0.11768 -0.11768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 -0.17441 0.00101 -0.22817 2 R2 -0.58285 0.64552 0.00000 0.00586 3 R3 0.00410 0.00384 0.00054 0.00808 4 R4 0.00301 0.00248 0.00000 0.01394 5 R5 -0.05290 0.16967 -0.00042 0.01893 6 R6 0.00001 -0.02133 0.00000 0.01990 7 R7 0.58334 -0.50104 0.00010 0.04076 8 R8 -0.00407 0.00650 0.00000 0.04117 9 R9 -0.00298 0.00244 0.00000 0.05290 10 R10 -0.05290 0.16967 0.00000 0.06232 11 R11 -0.00298 0.00244 0.00006 0.06243 12 R12 -0.00407 0.00650 0.00000 0.06437 13 R13 0.05295 -0.17441 0.00000 0.06631 14 R14 0.00001 -0.02133 -0.00019 0.06851 15 R15 0.00301 0.00248 -0.00010 0.07376 16 R16 0.00410 0.00384 0.00000 0.07867 17 A1 0.10972 -0.11768 -0.00017 0.08202 18 A2 -0.04502 0.04221 0.00000 0.08273 19 A3 -0.01486 0.03178 0.00028 0.08343 20 A4 0.04282 -0.00013 0.00000 0.08658 21 A5 0.00020 -0.05878 0.00009 0.09714 22 A6 -0.02127 0.01864 0.00008 0.10056 23 A7 0.00009 0.06125 0.00000 0.14929 24 A8 -0.00678 -0.02334 -0.00004 0.14940 25 A9 0.00675 -0.01870 0.00000 0.15966 26 A10 -0.11006 0.07623 -0.00088 0.17014 27 A11 0.04467 -0.04231 0.00000 0.19256 28 A12 0.01566 -0.00197 0.00113 0.28430 29 A13 -0.04316 0.00396 -0.00003 0.34425 30 A14 0.00033 0.01987 0.00000 0.34435 31 A15 0.02158 -0.00818 0.00000 0.34435 32 A16 -0.11006 0.07623 0.00001 0.34439 33 A17 0.00033 0.01987 0.00000 0.34441 34 A18 -0.04316 0.00396 0.00000 0.34441 35 A19 0.01566 -0.00197 0.00004 0.34451 36 A20 0.04467 -0.04231 -0.00008 0.34488 37 A21 0.02158 -0.00818 0.00000 0.34597 38 A22 0.00009 0.06125 -0.00074 0.37271 39 A23 0.00675 -0.01870 0.00000 0.38485 40 A24 -0.00678 -0.02334 0.00000 0.40692 41 A25 0.10972 -0.11768 -0.00027 0.41580 42 A26 0.00020 -0.05878 -0.00193 0.47274 43 A27 0.04282 -0.00013 0.000001000.00000 44 A28 -0.01486 0.03178 0.000001000.00000 45 A29 -0.04502 0.04221 0.000001000.00000 46 A30 -0.02127 0.01864 0.000001000.00000 47 D1 0.05600 -0.04003 0.000001000.00000 48 D2 0.05443 -0.09182 0.000001000.00000 49 D3 0.16520 -0.10295 0.000001000.00000 50 D4 0.16363 -0.15473 0.000001000.00000 51 D5 -0.00460 0.08925 0.000001000.00000 52 D6 -0.00617 0.03747 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00349 0.00450 0.000001000.00000 55 D9 0.01294 -0.00101 0.000001000.00000 56 D10 -0.01294 0.00101 0.000001000.00000 57 D11 -0.01643 0.00551 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00349 -0.00450 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01643 -0.00551 0.000001000.00000 62 D16 0.05540 -0.05825 0.000001000.00000 63 D17 0.16467 -0.09627 0.000001000.00000 64 D18 -0.00508 0.01067 0.000001000.00000 65 D19 0.05415 -0.00750 0.000001000.00000 66 D20 0.16342 -0.04553 0.000001000.00000 67 D21 -0.00633 0.06142 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00400 0.01814 0.000001000.00000 70 D24 0.01246 0.01484 0.000001000.00000 71 D25 -0.01246 -0.01484 0.000001000.00000 72 D26 -0.01646 0.00330 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00400 -0.01814 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01646 -0.00330 0.000001000.00000 77 D31 -0.05540 0.05825 0.000001000.00000 78 D32 -0.05415 0.00750 0.000001000.00000 79 D33 0.00508 -0.01067 0.000001000.00000 80 D34 0.00633 -0.06142 0.000001000.00000 81 D35 -0.16467 0.09627 0.000001000.00000 82 D36 -0.16342 0.04553 0.000001000.00000 83 D37 -0.05600 0.04003 0.000001000.00000 84 D38 0.00460 -0.08925 0.000001000.00000 85 D39 -0.16520 0.10295 0.000001000.00000 86 D40 -0.05443 0.09182 0.000001000.00000 87 D41 0.00617 -0.03747 0.000001000.00000 88 D42 -0.16363 0.15473 0.000001000.00000 RFO step: Lambda0=4.497106790D-06 Lambda=-6.58890101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465522 RMS(Int)= 0.00003150 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002456 ClnCor: largest displacement from symmetrization is 3.84D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61237 -0.00086 0.00000 -0.00159 -0.00159 2.61078 R2 4.01403 0.00163 0.00000 0.02079 0.02080 4.03483 R3 2.02976 -0.00004 0.00000 -0.00049 -0.00049 2.02927 R4 2.03028 -0.00001 0.00000 -0.00014 -0.00014 2.03014 R5 2.61374 -0.00037 0.00000 -0.00420 -0.00420 2.60954 R6 2.03465 -0.00030 0.00000 0.00033 0.00033 2.03498 R7 4.01139 0.00073 0.00000 0.03645 0.03644 4.04783 R8 2.02995 -0.00005 0.00000 -0.00070 -0.00070 2.02926 R9 2.03051 -0.00003 0.00000 -0.00040 -0.00040 2.03010 R10 2.61374 -0.00037 0.00000 -0.00420 -0.00420 2.60954 R11 2.03051 -0.00003 0.00000 -0.00040 -0.00040 2.03010 R12 2.02995 -0.00005 0.00000 -0.00070 -0.00070 2.02926 R13 2.61237 -0.00086 0.00000 -0.00159 -0.00159 2.61078 R14 2.03465 -0.00030 0.00000 0.00033 0.00033 2.03498 R15 2.03028 -0.00001 0.00000 -0.00014 -0.00014 2.03014 R16 2.02976 -0.00004 0.00000 -0.00049 -0.00049 2.02927 A1 1.80745 -0.00002 0.00000 -0.00207 -0.00207 1.80538 A2 2.08823 -0.00009 0.00000 0.00027 0.00027 2.08849 A3 2.07180 0.00004 0.00000 0.00084 0.00083 2.07263 A4 1.76526 0.00021 0.00000 -0.00023 -0.00023 1.76504 A5 1.59923 -0.00020 0.00000 -0.00370 -0.00370 1.59553 A6 1.99972 0.00005 0.00000 0.00203 0.00203 2.00175 A7 2.11844 0.00042 0.00000 0.00038 0.00035 2.11879 A8 2.05226 -0.00028 0.00000 0.00193 0.00189 2.05416 A9 2.05054 -0.00018 0.00000 0.00272 0.00268 2.05322 A10 1.80784 0.00011 0.00000 -0.00491 -0.00491 1.80293 A11 2.08530 -0.00007 0.00000 0.00105 0.00098 2.08628 A12 2.07333 0.00003 0.00000 0.00545 0.00537 2.07870 A13 1.75973 0.00032 0.00000 -0.00655 -0.00655 1.75318 A14 1.60929 -0.00052 0.00000 -0.00962 -0.00960 1.59970 A15 1.99889 0.00008 0.00000 0.00463 0.00454 2.00343 A16 1.80784 0.00011 0.00000 -0.00491 -0.00491 1.80293 A17 1.60929 -0.00052 0.00000 -0.00962 -0.00960 1.59970 A18 1.75973 0.00032 0.00000 -0.00655 -0.00655 1.75318 A19 2.07333 0.00003 0.00000 0.00545 0.00537 2.07870 A20 2.08530 -0.00007 0.00000 0.00105 0.00098 2.08628 A21 1.99889 0.00008 0.00000 0.00463 0.00454 2.00343 A22 2.11844 0.00042 0.00000 0.00038 0.00035 2.11879 A23 2.05054 -0.00018 0.00000 0.00272 0.00268 2.05322 A24 2.05226 -0.00028 0.00000 0.00193 0.00189 2.05416 A25 1.80745 -0.00002 0.00000 -0.00207 -0.00207 1.80538 A26 1.59923 -0.00020 0.00000 -0.00370 -0.00370 1.59553 A27 1.76526 0.00021 0.00000 -0.00023 -0.00023 1.76504 A28 2.07180 0.00004 0.00000 0.00084 0.00083 2.07263 A29 2.08823 -0.00009 0.00000 0.00027 0.00027 2.08849 A30 1.99972 0.00005 0.00000 0.00203 0.00203 2.00175 D1 1.12628 -0.00035 0.00000 0.00779 0.00779 1.13407 D2 -1.63512 -0.00021 0.00000 -0.00760 -0.00760 -1.64272 D3 3.07177 -0.00015 0.00000 0.00618 0.00618 3.07795 D4 0.31037 -0.00001 0.00000 -0.00921 -0.00921 0.30116 D5 -0.61069 -0.00012 0.00000 0.01314 0.01315 -0.59754 D6 2.91110 0.00003 0.00000 -0.00225 -0.00225 2.90885 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09571 0.00002 0.00000 0.00057 0.00057 -2.09514 D9 2.17257 -0.00002 0.00000 -0.00063 -0.00063 2.17193 D10 -2.17257 0.00002 0.00000 0.00063 0.00063 -2.17193 D11 2.01491 0.00004 0.00000 0.00120 0.00120 2.01611 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09571 -0.00002 0.00000 -0.00057 -0.00057 2.09514 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01491 -0.00004 0.00000 -0.00120 -0.00120 -2.01611 D16 -1.12648 0.00029 0.00000 -0.00636 -0.00635 -1.13283 D17 -3.06395 -0.00015 0.00000 0.00472 0.00473 -3.05922 D18 0.62323 -0.00026 0.00000 -0.01890 -0.01893 0.60430 D19 1.63528 0.00012 0.00000 0.00886 0.00887 1.64415 D20 -0.30219 -0.00031 0.00000 0.01993 0.01995 -0.28224 D21 -2.89820 -0.00042 0.00000 -0.00368 -0.00371 -2.90191 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10038 -0.00011 0.00000 0.00188 0.00188 2.10226 D24 -2.16715 -0.00010 0.00000 0.00355 0.00355 -2.16359 D25 2.16715 0.00010 0.00000 -0.00355 -0.00355 2.16359 D26 -2.01566 -0.00001 0.00000 -0.00167 -0.00167 -2.01733 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10038 0.00011 0.00000 -0.00188 -0.00188 -2.10226 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01566 0.00001 0.00000 0.00167 0.00167 2.01733 D31 1.12648 -0.00029 0.00000 0.00636 0.00635 1.13283 D32 -1.63528 -0.00012 0.00000 -0.00886 -0.00887 -1.64415 D33 -0.62323 0.00026 0.00000 0.01890 0.01893 -0.60430 D34 2.89820 0.00042 0.00000 0.00368 0.00371 2.90191 D35 3.06395 0.00015 0.00000 -0.00472 -0.00473 3.05922 D36 0.30219 0.00031 0.00000 -0.01993 -0.01995 0.28224 D37 -1.12628 0.00035 0.00000 -0.00779 -0.00779 -1.13407 D38 0.61069 0.00012 0.00000 -0.01314 -0.01315 0.59754 D39 -3.07177 0.00015 0.00000 -0.00618 -0.00618 -3.07795 D40 1.63512 0.00021 0.00000 0.00760 0.00760 1.64272 D41 -2.91110 -0.00003 0.00000 0.00225 0.00225 -2.90885 D42 -0.31037 0.00001 0.00000 0.00921 0.00921 -0.30116 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.014798 0.001800 NO RMS Displacement 0.004660 0.001200 NO Predicted change in Energy=-3.085197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701122 2.492524 -1.057687 2 6 0 -1.431180 1.434743 -0.550900 3 6 0 -0.884231 0.555201 0.362428 4 6 0 0.675207 -0.403661 -0.749771 5 6 0 0.590824 0.191459 -1.993003 6 6 0 0.853307 1.536742 -2.166312 7 1 0 -1.133800 3.124712 -1.810191 8 1 0 -2.287566 1.102787 -1.113076 9 1 0 0.000854 -0.304309 -2.745187 10 1 0 1.608182 1.998636 -1.557259 11 1 0 0.722426 1.983361 -3.134060 12 1 0 0.015075 2.978201 -0.421048 13 1 0 -1.451539 -0.299755 0.679187 14 1 0 -0.182786 0.924161 1.087636 15 1 0 1.421854 -0.062495 -0.056800 16 1 0 0.391489 -1.432990 -0.635269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381564 0.000000 3 C 2.409040 1.380910 0.000000 4 C 3.221333 2.802882 2.142021 0.000000 5 C 2.799793 2.777394 2.802882 1.380910 0.000000 6 C 2.135139 2.799793 3.221333 2.409040 1.381564 7 H 1.073841 2.128437 3.374158 4.104439 3.407597 8 H 2.109797 1.076863 2.108627 3.343561 3.144824 9 H 3.341063 3.144824 3.343561 2.108627 1.076863 10 H 2.413790 3.250916 3.461333 2.700650 2.119146 11 H 2.568475 3.407597 4.104439 3.374158 2.128437 12 H 1.074304 2.119146 2.700650 3.461333 3.250916 13 H 3.372933 2.126502 1.073836 2.564326 3.398990 14 H 2.707554 2.122259 1.074283 2.423908 3.259702 15 H 3.469427 3.259702 2.423908 1.074283 2.122259 16 H 4.096571 3.398990 2.564326 1.073836 2.126502 6 7 8 9 10 6 C 0.000000 7 H 2.568475 0.000000 8 H 3.341063 2.430088 0.000000 9 H 2.109797 3.730930 3.143337 0.000000 10 H 1.074304 2.974977 4.022026 3.049301 0.000000 11 H 1.073841 2.549684 3.730930 2.430088 1.808618 12 H 2.413790 1.808618 3.049301 4.022026 2.188267 13 H 4.096571 4.245578 2.424514 3.719651 4.432402 14 H 3.469427 3.760885 3.050433 4.029069 3.370094 15 H 2.707554 4.445676 4.029069 3.050433 2.556239 16 H 3.372933 4.947686 3.719651 2.424514 3.755857 11 12 13 14 15 11 H 0.000000 12 H 2.974977 0.000000 13 H 4.947686 3.755857 0.000000 14 H 4.445676 2.556239 1.809568 0.000000 15 H 3.760885 3.370094 2.975627 2.204107 0.000000 16 H 4.245578 4.432402 2.531555 2.975627 1.809568 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 0.179433 1.204745 1.067569 2 6 0 -0.416325 0.000308 1.388697 3 6 0 0.179433 -1.204292 1.071010 4 6 0 0.179433 -1.204292 -1.071010 5 6 0 -0.416325 0.000308 -1.388697 6 6 0 0.179433 1.204745 -1.067569 7 1 0 -0.335221 2.124150 1.274842 8 1 0 -1.477529 -0.000080 1.571669 9 1 0 -1.477529 -0.000080 -1.571669 10 1 0 1.251140 1.274502 -1.094134 11 1 0 -0.335221 2.124150 -1.274842 12 1 0 1.251140 1.274502 1.094134 13 1 0 -0.344100 -2.121409 1.265778 14 1 0 1.250472 -1.281725 1.102054 15 1 0 1.250472 -1.281725 -1.102054 16 1 0 -0.344100 -2.121409 -1.265778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421227 3.7607266 2.3849422 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 228.9294286272 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973872 0.000000 0.000000 0.227098 Ang= 26.25 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) = -231.602759464 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000289762 0.000422522 -0.000916967 2 6 -0.000029737 0.000139219 0.001583506 3 6 -0.001272843 -0.000719221 -0.000475121 4 6 -0.000751570 -0.001039740 -0.000846896 5 6 0.001289689 -0.000672066 0.000642486 6 6 -0.000435246 0.000868312 -0.000399889 7 1 -0.000034247 0.000124669 -0.000032517 8 1 0.000801099 -0.000107276 -0.000134650 9 1 -0.000219812 0.000520458 0.000593468 10 1 0.000087715 -0.000023974 -0.000150231 11 1 0.000058730 0.000067499 -0.000098829 12 1 -0.000134469 0.000112642 0.000008232 13 1 -0.000240207 0.000280359 0.000688124 14 1 0.000248215 -0.000023916 -0.000454989 15 1 -0.000374470 0.000358959 -0.000010888 16 1 0.000717391 -0.000308445 0.000005161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583506 RMS 0.000562481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156462 RMS 0.000333810 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 --- -0.22609 0.00583 0.01021 0.01401 0.01420 Eigenvalues --- 0.01978 0.04094 0.04467 0.05271 0.06257 Eigenvalues --- 0.06267 0.06417 0.06594 0.06760 0.07356 Eigenvalues --- 0.07867 0.08208 0.08276 0.08290 0.08666 Eigenvalues --- 0.09694 0.10057 0.15000 0.15015 0.15906 Eigenvalues --- 0.17218 0.19216 0.28509 0.34424 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34463 Eigenvalues --- 0.34489 0.34597 0.37325 0.38515 0.40693 Eigenvalues --- 0.41814 0.473171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.63161 -0.52349 -0.17320 -0.17320 0.17185 R10 D4 D42 A1 A25 1 0.17185 -0.14113 0.14113 -0.12012 -0.12012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 -0.17320 -0.00065 -0.22609 2 R2 -0.58139 0.63161 0.00000 0.00583 3 R3 0.00418 0.00381 -0.00007 0.01021 4 R4 0.00308 0.00240 0.00000 0.01401 5 R5 -0.05280 0.17185 -0.00025 0.01420 6 R6 0.00007 -0.02049 0.00000 0.01978 7 R7 0.58444 -0.52349 0.00000 0.04094 8 R8 -0.00400 0.00654 -0.00046 0.04467 9 R9 -0.00290 0.00256 0.00000 0.05271 10 R10 -0.05280 0.17185 0.00000 0.06257 11 R11 -0.00290 0.00256 0.00010 0.06267 12 R12 -0.00400 0.00654 0.00000 0.06417 13 R13 0.05315 -0.17320 0.00000 0.06594 14 R14 0.00007 -0.02049 0.00029 0.06760 15 R15 0.00308 0.00240 0.00014 0.07356 16 R16 0.00418 0.00381 0.00000 0.07867 17 A1 0.10896 -0.12012 -0.00024 0.08208 18 A2 -0.04467 0.04302 0.00000 0.08276 19 A3 -0.01445 0.03071 -0.00014 0.08290 20 A4 0.04279 -0.00535 0.00000 0.08666 21 A5 0.00104 -0.05254 -0.00010 0.09694 22 A6 -0.02100 0.01864 -0.00002 0.10057 23 A7 0.00026 0.05587 0.00000 0.15000 24 A8 -0.00694 -0.02434 0.00007 0.15015 25 A9 0.00697 -0.01843 0.00000 0.15906 26 A10 -0.11094 0.07590 0.00057 0.17218 27 A11 0.04334 -0.03801 0.00000 0.19216 28 A12 0.01423 -0.00458 0.00179 0.28509 29 A13 -0.04285 0.00537 -0.00003 0.34424 30 A14 0.00140 0.01884 0.00000 0.34435 31 A15 0.02062 -0.00788 0.00000 0.34435 32 A16 -0.11094 0.07590 0.00002 0.34439 33 A17 0.00140 0.01884 0.00000 0.34441 34 A18 -0.04285 0.00537 0.00000 0.34441 35 A19 0.01423 -0.00458 -0.00026 0.34463 36 A20 0.04334 -0.03801 0.00004 0.34489 37 A21 0.02062 -0.00788 0.00000 0.34597 38 A22 0.00026 0.05587 -0.00141 0.37325 39 A23 0.00697 -0.01843 0.00000 0.38515 40 A24 -0.00694 -0.02434 0.00000 0.40693 41 A25 0.10896 -0.12012 0.00167 0.41814 42 A26 0.00104 -0.05254 -0.00072 0.47317 43 A27 0.04279 -0.00535 0.000001000.00000 44 A28 -0.01445 0.03071 0.000001000.00000 45 A29 -0.04467 0.04302 0.000001000.00000 46 A30 -0.02100 0.01864 0.000001000.00000 47 D1 0.05782 -0.03453 0.000001000.00000 48 D2 0.05552 -0.07039 0.000001000.00000 49 D3 0.16658 -0.10527 0.000001000.00000 50 D4 0.16428 -0.14113 0.000001000.00000 51 D5 -0.00342 0.08913 0.000001000.00000 52 D6 -0.00573 0.05326 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00342 0.00330 0.000001000.00000 55 D9 0.01270 -0.00311 0.000001000.00000 56 D10 -0.01270 0.00311 0.000001000.00000 57 D11 -0.01612 0.00641 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00342 -0.00330 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01612 -0.00641 0.000001000.00000 62 D16 0.05397 -0.06519 0.000001000.00000 63 D17 0.16381 -0.10680 0.000001000.00000 64 D18 -0.00663 0.00159 0.000001000.00000 65 D19 0.05349 -0.03054 0.000001000.00000 66 D20 0.16333 -0.07215 0.000001000.00000 67 D21 -0.00711 0.03624 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00390 0.01381 0.000001000.00000 70 D24 0.01237 0.01050 0.000001000.00000 71 D25 -0.01237 -0.01050 0.000001000.00000 72 D26 -0.01627 0.00331 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00390 -0.01381 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01627 -0.00331 0.000001000.00000 77 D31 -0.05397 0.06519 0.000001000.00000 78 D32 -0.05349 0.03054 0.000001000.00000 79 D33 0.00663 -0.00159 0.000001000.00000 80 D34 0.00711 -0.03624 0.000001000.00000 81 D35 -0.16381 0.10680 0.000001000.00000 82 D36 -0.16333 0.07215 0.000001000.00000 83 D37 -0.05782 0.03453 0.000001000.00000 84 D38 0.00342 -0.08913 0.000001000.00000 85 D39 -0.16658 0.10527 0.000001000.00000 86 D40 -0.05552 0.07039 0.000001000.00000 87 D41 0.00573 -0.05326 0.000001000.00000 88 D42 -0.16428 0.14113 0.000001000.00000 RFO step: Lambda0=1.844570006D-06 Lambda=-3.87082849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266666 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 7.44D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00087 0.00000 0.00114 0.00114 2.61192 R2 4.03483 -0.00019 0.00000 0.00122 0.00122 4.03604 R3 2.02927 0.00011 0.00000 0.00021 0.00021 2.02947 R4 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 R5 2.60954 -0.00021 0.00000 0.00037 0.00037 2.60991 R6 2.03498 -0.00053 0.00000 -0.00078 -0.00078 2.03419 R7 4.04783 0.00070 0.00000 0.00061 0.00061 4.04845 R8 2.02926 0.00011 0.00000 0.00021 0.00021 2.02947 R9 2.03010 -0.00015 0.00000 -0.00035 -0.00035 2.02975 R10 2.60954 -0.00021 0.00000 0.00037 0.00037 2.60991 R11 2.03010 -0.00015 0.00000 -0.00035 -0.00035 2.02975 R12 2.02926 0.00011 0.00000 0.00021 0.00021 2.02947 R13 2.61078 0.00087 0.00000 0.00114 0.00114 2.61192 R14 2.03498 -0.00053 0.00000 -0.00078 -0.00078 2.03419 R15 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 R16 2.02927 0.00011 0.00000 0.00021 0.00021 2.02947 A1 1.80538 -0.00013 0.00000 -0.00191 -0.00191 1.80347 A2 2.08849 0.00002 0.00000 0.00082 0.00081 2.08931 A3 2.07263 0.00000 0.00000 0.00048 0.00048 2.07312 A4 1.76504 0.00016 0.00000 -0.00195 -0.00196 1.76308 A5 1.59553 0.00004 0.00000 0.00092 0.00092 1.59645 A6 2.00175 -0.00006 0.00000 0.00026 0.00026 2.00201 A7 2.11879 0.00116 0.00000 0.00298 0.00298 2.12177 A8 2.05416 -0.00057 0.00000 -0.00190 -0.00190 2.05226 A9 2.05322 -0.00062 0.00000 -0.00162 -0.00162 2.05160 A10 1.80293 -0.00020 0.00000 -0.00172 -0.00172 1.80121 A11 2.08628 0.00015 0.00000 0.00207 0.00207 2.08835 A12 2.07870 -0.00015 0.00000 -0.00152 -0.00152 2.07718 A13 1.75318 0.00053 0.00000 0.00251 0.00251 1.75569 A14 1.59970 -0.00026 0.00000 -0.00152 -0.00152 1.59818 A15 2.00343 -0.00004 0.00000 -0.00029 -0.00029 2.00314 A16 1.80293 -0.00020 0.00000 -0.00172 -0.00172 1.80121 A17 1.59970 -0.00026 0.00000 -0.00152 -0.00152 1.59818 A18 1.75318 0.00053 0.00000 0.00251 0.00251 1.75569 A19 2.07870 -0.00015 0.00000 -0.00152 -0.00152 2.07718 A20 2.08628 0.00015 0.00000 0.00207 0.00207 2.08835 A21 2.00343 -0.00004 0.00000 -0.00029 -0.00029 2.00314 A22 2.11879 0.00116 0.00000 0.00298 0.00298 2.12177 A23 2.05322 -0.00062 0.00000 -0.00162 -0.00162 2.05160 A24 2.05416 -0.00057 0.00000 -0.00190 -0.00190 2.05226 A25 1.80538 -0.00013 0.00000 -0.00191 -0.00191 1.80347 A26 1.59553 0.00004 0.00000 0.00092 0.00092 1.59645 A27 1.76504 0.00016 0.00000 -0.00195 -0.00196 1.76308 A28 2.07263 0.00000 0.00000 0.00048 0.00048 2.07312 A29 2.08849 0.00002 0.00000 0.00082 0.00081 2.08931 A30 2.00175 -0.00006 0.00000 0.00026 0.00026 2.00201 D1 1.13407 -0.00027 0.00000 0.00209 0.00209 1.13616 D2 -1.64272 -0.00002 0.00000 0.00412 0.00412 -1.63860 D3 3.07795 -0.00016 0.00000 -0.00131 -0.00131 3.07664 D4 0.30116 0.00010 0.00000 0.00073 0.00073 0.30189 D5 -0.59754 -0.00025 0.00000 0.00196 0.00196 -0.59558 D6 2.90885 0.00001 0.00000 0.00400 0.00400 2.91285 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09514 0.00001 0.00000 -0.00045 -0.00045 -2.09559 D9 2.17193 0.00004 0.00000 -0.00070 -0.00069 2.17124 D10 -2.17193 -0.00004 0.00000 0.00070 0.00069 -2.17124 D11 2.01611 -0.00003 0.00000 0.00024 0.00024 2.01635 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09514 -0.00001 0.00000 0.00045 0.00045 2.09559 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01611 0.00003 0.00000 -0.00024 -0.00024 -2.01635 D16 -1.13283 0.00031 0.00000 -0.00219 -0.00219 -1.13502 D17 -3.05922 -0.00027 0.00000 -0.00506 -0.00506 -3.06428 D18 0.60430 -0.00017 0.00000 -0.00554 -0.00554 0.59876 D19 1.64415 0.00007 0.00000 -0.00427 -0.00427 1.63988 D20 -0.28224 -0.00052 0.00000 -0.00715 -0.00715 -0.28939 D21 -2.90191 -0.00042 0.00000 -0.00763 -0.00762 -2.90953 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10226 -0.00027 0.00000 -0.00232 -0.00232 2.09994 D24 -2.16359 -0.00030 0.00000 -0.00264 -0.00264 -2.16623 D25 2.16359 0.00030 0.00000 0.00264 0.00264 2.16623 D26 -2.01733 0.00003 0.00000 0.00032 0.00033 -2.01701 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10226 0.00027 0.00000 0.00232 0.00232 -2.09994 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01733 -0.00003 0.00000 -0.00032 -0.00033 2.01701 D31 1.13283 -0.00031 0.00000 0.00219 0.00219 1.13502 D32 -1.64415 -0.00007 0.00000 0.00427 0.00427 -1.63988 D33 -0.60430 0.00017 0.00000 0.00554 0.00554 -0.59876 D34 2.90191 0.00042 0.00000 0.00763 0.00762 2.90953 D35 3.05922 0.00027 0.00000 0.00506 0.00506 3.06428 D36 0.28224 0.00052 0.00000 0.00715 0.00715 0.28939 D37 -1.13407 0.00027 0.00000 -0.00209 -0.00209 -1.13616 D38 0.59754 0.00025 0.00000 -0.00196 -0.00196 0.59558 D39 -3.07795 0.00016 0.00000 0.00131 0.00131 -3.07664 D40 1.64272 0.00002 0.00000 -0.00412 -0.00412 1.63860 D41 -2.90885 -0.00001 0.00000 -0.00400 -0.00400 -2.91285 D42 -0.30116 -0.00010 0.00000 -0.00073 -0.00073 -0.30189 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.010051 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-1.843856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700843 2.493773 -1.057751 2 6 0 -1.429342 1.433833 -0.551583 3 6 0 -0.885028 0.553631 0.362977 4 6 0 0.674647 -0.405377 -0.749390 5 6 0 0.589604 0.192430 -1.991505 6 6 0 0.854055 1.537702 -2.166711 7 1 0 -1.132837 3.124536 -1.811999 8 1 0 -2.282247 1.099954 -1.117110 9 1 0 -0.004362 -0.300664 -2.741708 10 1 0 1.609635 1.999758 -1.558719 11 1 0 0.720887 1.984724 -3.134083 12 1 0 0.014615 2.980499 -0.421144 13 1 0 -1.453359 -0.299873 0.682183 14 1 0 -0.182355 0.922682 1.086672 15 1 0 1.420135 -0.062652 -0.056231 16 1 0 0.393787 -1.435640 -0.635210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382169 0.000000 3 C 2.411751 1.381106 0.000000 4 C 3.223682 2.801534 2.142345 0.000000 5 C 2.798808 2.773193 2.801534 1.381106 0.000000 6 C 2.135783 2.798808 3.223682 2.411751 1.382169 7 H 1.073951 2.129563 3.376608 4.105657 3.405330 8 H 2.108813 1.076449 2.107451 3.338332 3.136192 9 H 3.336117 3.136192 3.338332 2.107451 1.076449 10 H 2.415228 3.251150 3.465190 2.704420 2.119953 11 H 2.567411 3.405330 4.105657 3.376608 2.129563 12 H 1.074268 2.119953 2.704420 3.465190 3.251150 13 H 3.376109 2.128026 1.073947 2.566894 3.400687 14 H 2.708451 2.121352 1.074096 2.422667 3.256434 15 H 3.469423 3.256434 2.422667 1.074096 2.121352 16 H 4.100859 3.400687 2.566894 1.073947 2.128026 6 7 8 9 10 6 C 0.000000 7 H 2.567411 0.000000 8 H 3.336117 2.429597 0.000000 9 H 2.108813 3.724220 3.128867 0.000000 10 H 1.074268 2.974967 4.018882 3.048999 0.000000 11 H 1.073951 2.546247 3.724220 2.429597 1.808832 12 H 2.415228 1.808832 3.048999 4.018882 2.190895 13 H 4.100859 4.248559 2.425702 3.717879 4.437554 14 H 3.469423 3.762163 3.049202 4.023028 3.371856 15 H 2.708451 4.445060 4.023028 3.049202 2.558694 16 H 3.376109 4.950820 3.717879 2.425702 3.759404 11 12 13 14 15 11 H 0.000000 12 H 2.974967 0.000000 13 H 4.950820 3.759404 0.000000 14 H 4.445060 2.558694 1.809339 0.000000 15 H 3.762163 3.371856 2.976323 2.201155 0.000000 16 H 4.248559 4.437554 2.537211 2.976323 1.809339 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 0.179279 1.206086 1.067891 2 6 0 -0.415915 0.000034 1.386597 3 6 0 0.179279 -1.205663 1.071173 4 6 0 0.179279 -1.205663 -1.071173 5 6 0 -0.415915 0.000034 -1.386597 6 6 0 0.179279 1.206086 -1.067891 7 1 0 -0.337097 2.125110 1.273123 8 1 0 -1.477573 -0.000306 1.564434 9 1 0 -1.477573 -0.000306 -1.564434 10 1 0 1.250830 1.277295 -1.095448 11 1 0 -0.337097 2.125110 -1.273123 12 1 0 1.250830 1.277295 1.095448 13 1 0 -0.342317 -2.123443 1.268606 14 1 0 1.250299 -1.281394 1.100578 15 1 0 1.250299 -1.281394 -1.100578 16 1 0 -0.342317 -2.123443 -1.268606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346966 3.7654572 2.3845010 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 228.9073797073 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000180 Ang= -0.02 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) = -231.602783197 A.U. after 10 cycles NFock= 10 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 0.000371303 -0.000406337 -0.000603836 2 6 -0.000153027 0.000443515 0.001602694 3 6 -0.001035731 0.000006843 -0.000672764 4 6 -0.000441985 -0.000358238 -0.001096226 5 6 0.001509934 -0.000579001 0.000416663 6 6 -0.000743649 0.000279221 0.000191352 7 1 -0.000129993 0.000011576 0.000126990 8 1 0.000352621 -0.000087433 -0.000171199 9 1 -0.000207587 0.000257025 0.000228343 10 1 0.000152640 -0.000039706 -0.000156595 11 1 0.000111356 -0.000136824 -0.000045141 12 1 -0.000153432 0.000148490 0.000061697 13 1 -0.000201733 0.000313269 0.000346926 14 1 0.000236089 0.000009039 -0.000181349 15 1 -0.000145385 0.000243598 0.000090720 16 1 0.000478579 -0.000105039 -0.000138275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602694 RMS 0.000481901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000945998 RMS 0.000225272 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 --- -0.22428 0.00584 0.01166 0.01404 0.01562 Eigenvalues --- 0.01980 0.03970 0.04082 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06589 0.06765 0.07321 Eigenvalues --- 0.07867 0.08098 0.08271 0.08295 0.08664 Eigenvalues --- 0.09683 0.10058 0.14997 0.15012 0.15879 Eigenvalues --- 0.18232 0.19222 0.27176 0.34423 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34485 Eigenvalues --- 0.34502 0.34597 0.37112 0.38505 0.40698 Eigenvalues --- 0.41601 0.470151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R1 1 0.60871 -0.55531 0.17497 0.17497 -0.17455 R13 D42 D4 A1 A25 1 -0.17455 0.14152 -0.14152 -0.10916 -0.10916 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 -0.17455 -0.00084 -0.22428 2 R2 -0.58176 0.60871 0.00000 0.00584 3 R3 0.00416 0.00371 -0.00035 0.01166 4 R4 0.00306 0.00242 0.00000 0.01404 5 R5 -0.05284 0.17497 0.00026 0.01562 6 R6 0.00006 -0.01866 0.00000 0.01980 7 R7 0.58416 -0.55531 -0.00028 0.03970 8 R8 -0.00402 0.00665 0.00000 0.04082 9 R9 -0.00292 0.00349 0.00000 0.05268 10 R10 -0.05284 0.17497 0.00000 0.06264 11 R11 -0.00292 0.00349 0.00002 0.06277 12 R12 -0.00402 0.00665 0.00000 0.06413 13 R13 0.05311 -0.17455 0.00000 0.06589 14 R14 0.00006 -0.01866 0.00007 0.06765 15 R15 0.00306 0.00242 -0.00009 0.07321 16 R16 0.00416 0.00371 0.00000 0.07867 17 A1 0.10915 -0.10916 -0.00015 0.08098 18 A2 -0.04435 0.03914 0.00000 0.08271 19 A3 -0.01434 0.02720 -0.00001 0.08295 20 A4 0.04283 0.00697 0.00000 0.08664 21 A5 0.00071 -0.05605 -0.00005 0.09683 22 A6 -0.02090 0.01501 0.00000 0.10058 23 A7 0.00019 0.04636 0.00000 0.14997 24 A8 -0.00690 -0.01813 0.00002 0.15012 25 A9 0.00694 -0.01457 0.00000 0.15879 26 A10 -0.11068 0.08830 -0.00056 0.18232 27 A11 0.04346 -0.04838 0.00000 0.19222 28 A12 0.01404 -0.00004 0.00100 0.27176 29 A13 -0.04278 -0.00297 -0.00001 0.34423 30 A14 0.00113 0.02958 0.00000 0.34435 31 A15 0.02059 -0.00902 0.00000 0.34435 32 A16 -0.11068 0.08830 -0.00001 0.34439 33 A17 0.00113 0.02958 0.00000 0.34441 34 A18 -0.04278 -0.00297 0.00000 0.34441 35 A19 0.01404 -0.00004 0.00003 0.34485 36 A20 0.04346 -0.04838 -0.00007 0.34502 37 A21 0.02059 -0.00902 0.00000 0.34597 38 A22 0.00019 0.04636 -0.00045 0.37112 39 A23 0.00694 -0.01457 0.00000 0.38505 40 A24 -0.00690 -0.01813 0.00000 0.40698 41 A25 0.10915 -0.10916 0.00061 0.41601 42 A26 0.00071 -0.05605 -0.00124 0.47015 43 A27 0.04283 0.00697 0.000001000.00000 44 A28 -0.01434 0.02720 0.000001000.00000 45 A29 -0.04435 0.03914 0.000001000.00000 46 A30 -0.02090 0.01501 0.000001000.00000 47 D1 0.05725 -0.05370 0.000001000.00000 48 D2 0.05515 -0.09199 0.000001000.00000 49 D3 0.16633 -0.10323 0.000001000.00000 50 D4 0.16423 -0.14152 0.000001000.00000 51 D5 -0.00381 0.06886 0.000001000.00000 52 D6 -0.00591 0.03057 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00349 0.00607 0.000001000.00000 55 D9 0.01259 0.00260 0.000001000.00000 56 D10 -0.01259 -0.00260 0.000001000.00000 57 D11 -0.01608 0.00347 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00349 -0.00607 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01608 -0.00347 0.000001000.00000 62 D16 0.05423 -0.04650 0.000001000.00000 63 D17 0.16417 -0.08182 0.000001000.00000 64 D18 -0.00629 0.04172 0.000001000.00000 65 D19 0.05356 -0.00895 0.000001000.00000 66 D20 0.16350 -0.04426 0.000001000.00000 67 D21 -0.00696 0.07927 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00375 0.02338 0.000001000.00000 70 D24 0.01246 0.02031 0.000001000.00000 71 D25 -0.01246 -0.02031 0.000001000.00000 72 D26 -0.01621 0.00307 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00375 -0.02338 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01621 -0.00307 0.000001000.00000 77 D31 -0.05423 0.04650 0.000001000.00000 78 D32 -0.05356 0.00895 0.000001000.00000 79 D33 0.00629 -0.04172 0.000001000.00000 80 D34 0.00696 -0.07927 0.000001000.00000 81 D35 -0.16417 0.08182 0.000001000.00000 82 D36 -0.16350 0.04426 0.000001000.00000 83 D37 -0.05725 0.05370 0.000001000.00000 84 D38 0.00381 -0.06886 0.000001000.00000 85 D39 -0.16633 0.10323 0.000001000.00000 86 D40 -0.05515 0.09199 0.000001000.00000 87 D41 0.00591 -0.03057 0.000001000.00000 88 D42 -0.16423 0.14152 0.000001000.00000 RFO step: Lambda0=3.172082591D-06 Lambda=-2.72929471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278611 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61192 0.00002 0.00000 -0.00159 -0.00159 2.61033 R2 4.03604 0.00003 0.00000 0.00979 0.00979 4.04584 R3 2.02947 -0.00003 0.00000 -0.00025 -0.00025 2.02922 R4 2.03007 0.00000 0.00000 0.00009 0.00009 2.03016 R5 2.60991 -0.00072 0.00000 -0.00077 -0.00077 2.60914 R6 2.03419 -0.00016 0.00000 0.00024 0.00024 2.03443 R7 4.04845 0.00095 0.00000 0.00319 0.00319 4.05164 R8 2.02947 -0.00004 0.00000 -0.00029 -0.00029 2.02918 R9 2.02975 0.00004 0.00000 0.00037 0.00037 2.03012 R10 2.60991 -0.00072 0.00000 -0.00077 -0.00077 2.60914 R11 2.02975 0.00004 0.00000 0.00037 0.00037 2.03012 R12 2.02947 -0.00004 0.00000 -0.00029 -0.00029 2.02918 R13 2.61192 0.00002 0.00000 -0.00159 -0.00159 2.61033 R14 2.03419 -0.00016 0.00000 0.00024 0.00024 2.03443 R15 2.03007 0.00000 0.00000 0.00009 0.00009 2.03016 R16 2.02947 -0.00003 0.00000 -0.00025 -0.00025 2.02922 A1 1.80347 0.00015 0.00000 -0.00105 -0.00105 1.80242 A2 2.08931 -0.00013 0.00000 -0.00045 -0.00046 2.08885 A3 2.07312 0.00000 0.00000 0.00131 0.00131 2.07443 A4 1.76308 0.00017 0.00000 -0.00235 -0.00235 1.76073 A5 1.59645 -0.00005 0.00000 -0.00011 -0.00011 1.59634 A6 2.00201 0.00000 0.00000 0.00103 0.00103 2.00304 A7 2.12177 0.00030 0.00000 -0.00016 -0.00016 2.12161 A8 2.05226 -0.00020 0.00000 -0.00128 -0.00129 2.05097 A9 2.05160 -0.00018 0.00000 -0.00026 -0.00027 2.05133 A10 1.80121 0.00004 0.00000 0.00017 0.00017 1.80139 A11 2.08835 -0.00004 0.00000 0.00091 0.00090 2.08925 A12 2.07718 -0.00005 0.00000 -0.00134 -0.00135 2.07584 A13 1.75569 0.00041 0.00000 0.00404 0.00404 1.75973 A14 1.59818 -0.00030 0.00000 -0.00374 -0.00374 1.59444 A15 2.00314 0.00002 0.00000 0.00006 0.00007 2.00321 A16 1.80121 0.00004 0.00000 0.00017 0.00017 1.80139 A17 1.59818 -0.00030 0.00000 -0.00374 -0.00374 1.59444 A18 1.75569 0.00041 0.00000 0.00404 0.00404 1.75973 A19 2.07718 -0.00005 0.00000 -0.00134 -0.00135 2.07584 A20 2.08835 -0.00004 0.00000 0.00091 0.00090 2.08925 A21 2.00314 0.00002 0.00000 0.00006 0.00007 2.00321 A22 2.12177 0.00030 0.00000 -0.00016 -0.00016 2.12161 A23 2.05160 -0.00018 0.00000 -0.00026 -0.00027 2.05133 A24 2.05226 -0.00020 0.00000 -0.00128 -0.00129 2.05097 A25 1.80347 0.00015 0.00000 -0.00105 -0.00105 1.80242 A26 1.59645 -0.00005 0.00000 -0.00011 -0.00011 1.59634 A27 1.76308 0.00017 0.00000 -0.00235 -0.00235 1.76073 A28 2.07312 0.00000 0.00000 0.00131 0.00131 2.07443 A29 2.08931 -0.00013 0.00000 -0.00045 -0.00046 2.08885 A30 2.00201 0.00000 0.00000 0.00103 0.00103 2.00304 D1 1.13616 -0.00033 0.00000 0.00069 0.00069 1.13685 D2 -1.63860 -0.00006 0.00000 0.00599 0.00598 -1.63261 D3 3.07664 -0.00008 0.00000 -0.00319 -0.00319 3.07346 D4 0.30189 0.00020 0.00000 0.00211 0.00211 0.30399 D5 -0.59558 -0.00036 0.00000 0.00101 0.00101 -0.59456 D6 2.91285 -0.00008 0.00000 0.00631 0.00631 2.91916 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09559 -0.00001 0.00000 -0.00116 -0.00116 -2.09675 D9 2.17124 -0.00001 0.00000 -0.00190 -0.00190 2.16934 D10 -2.17124 0.00001 0.00000 0.00190 0.00190 -2.16934 D11 2.01635 0.00000 0.00000 0.00074 0.00074 2.01710 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09559 0.00001 0.00000 0.00116 0.00116 2.09675 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01635 0.00000 0.00000 -0.00074 -0.00074 -2.01710 D16 -1.13502 0.00039 0.00000 -0.00131 -0.00131 -1.13633 D17 -3.06428 -0.00012 0.00000 -0.00687 -0.00687 -3.07115 D18 0.59876 0.00003 0.00000 -0.00609 -0.00609 0.59267 D19 1.63988 0.00011 0.00000 -0.00681 -0.00681 1.63307 D20 -0.28939 -0.00040 0.00000 -0.01237 -0.01237 -0.30176 D21 -2.90953 -0.00025 0.00000 -0.01159 -0.01159 -2.92112 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09994 -0.00014 0.00000 -0.00244 -0.00244 2.09750 D24 -2.16623 -0.00014 0.00000 -0.00272 -0.00272 -2.16896 D25 2.16623 0.00014 0.00000 0.00272 0.00272 2.16896 D26 -2.01701 0.00000 0.00000 0.00028 0.00028 -2.01673 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09994 0.00014 0.00000 0.00244 0.00244 -2.09750 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01701 0.00000 0.00000 -0.00028 -0.00028 2.01673 D31 1.13502 -0.00039 0.00000 0.00131 0.00131 1.13633 D32 -1.63988 -0.00011 0.00000 0.00681 0.00681 -1.63307 D33 -0.59876 -0.00003 0.00000 0.00609 0.00609 -0.59267 D34 2.90953 0.00025 0.00000 0.01159 0.01159 2.92112 D35 3.06428 0.00012 0.00000 0.00687 0.00687 3.07115 D36 0.28939 0.00040 0.00000 0.01237 0.01237 0.30176 D37 -1.13616 0.00033 0.00000 -0.00069 -0.00069 -1.13685 D38 0.59558 0.00036 0.00000 -0.00101 -0.00101 0.59456 D39 -3.07664 0.00008 0.00000 0.00319 0.00319 -3.07346 D40 1.63860 0.00006 0.00000 -0.00599 -0.00598 1.63261 D41 -2.91285 0.00008 0.00000 -0.00631 -0.00631 -2.91916 D42 -0.30189 -0.00020 0.00000 -0.00211 -0.00211 -0.30399 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.009029 0.001800 NO RMS Displacement 0.002786 0.001200 NO Predicted change in Energy=-1.207400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702265 2.494363 -1.055264 2 6 0 -1.430221 1.434150 -0.551192 3 6 0 -0.886289 0.553722 0.362759 4 6 0 0.674617 -0.406043 -0.750486 5 6 0 0.590160 0.191865 -1.992136 6 6 0 0.856405 1.535973 -2.166915 7 1 0 -1.133104 3.123514 -1.811326 8 1 0 -2.279258 1.098056 -1.121448 9 1 0 -0.009058 -0.297838 -2.740565 10 1 0 1.611940 1.998202 -1.558916 11 1 0 0.720746 1.983624 -3.133500 12 1 0 0.013313 2.981160 -0.418768 13 1 0 -1.455978 -0.297174 0.685969 14 1 0 -0.180232 0.922867 1.083397 15 1 0 1.417652 -0.059635 -0.056221 16 1 0 0.398565 -1.437490 -0.636700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381325 0.000000 3 C 2.410548 1.380696 0.000000 4 C 3.225065 2.802922 2.144035 0.000000 5 C 2.801712 2.775163 2.802922 1.380696 0.000000 6 C 2.140965 2.801712 3.225065 2.410548 1.381325 7 H 1.073817 2.128418 3.375114 4.104998 3.405422 8 H 2.107359 1.076576 2.107020 3.335462 3.132545 9 H 3.334240 3.132545 3.335462 2.107020 1.076576 10 H 2.419791 3.253983 3.467059 2.704168 2.120040 11 H 2.569996 3.405422 4.104998 3.375114 2.128418 12 H 1.074314 2.120040 2.704168 3.467059 3.253983 13 H 3.375301 2.128078 1.073795 2.571904 3.405596 14 H 2.704808 2.120322 1.074292 2.420721 3.253732 15 H 3.466272 3.253732 2.420721 1.074292 2.120322 16 H 4.104448 3.405596 2.571904 1.073795 2.128078 6 7 8 9 10 6 C 0.000000 7 H 2.569996 0.000000 8 H 3.334240 2.427361 0.000000 9 H 2.107359 3.719222 3.118312 0.000000 10 H 1.074314 2.977467 4.017844 3.048890 0.000000 11 H 1.073817 2.546421 3.719222 2.427361 1.809352 12 H 2.419791 1.809352 3.048890 4.017844 2.195849 13 H 4.104448 4.247568 2.427182 3.719504 4.440764 14 H 3.466272 3.759020 3.049253 4.017723 3.368982 15 H 2.704808 4.440629 4.017723 3.049253 2.555490 16 H 3.375301 4.952627 3.719504 2.427182 3.758555 11 12 13 14 15 11 H 0.000000 12 H 2.977467 0.000000 13 H 4.952627 3.758555 0.000000 14 H 4.440629 2.555490 1.809414 0.000000 15 H 3.759020 3.368982 2.977418 2.194828 0.000000 16 H 4.247568 4.440764 2.547371 2.977418 1.809414 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 0.179285 1.205345 1.070483 2 6 0 -0.416064 -0.000087 1.387582 3 6 0 0.179285 -1.205202 1.072018 4 6 0 0.179285 -1.205202 -1.072018 5 6 0 -0.416064 -0.000087 -1.387582 6 6 0 0.179285 1.205345 -1.070483 7 1 0 -0.338726 2.123848 1.273210 8 1 0 -1.478880 0.000086 1.559156 9 1 0 -1.478880 0.000086 -1.559156 10 1 0 1.250825 1.277469 -1.097924 11 1 0 -0.338726 2.123848 -1.273210 12 1 0 1.250825 1.277469 1.097924 13 1 0 -0.339069 -2.123720 1.273686 14 1 0 1.250806 -1.278021 1.097414 15 1 0 1.250806 -1.278021 -1.097414 16 1 0 -0.339069 -2.123720 -1.273686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380901 3.7586428 2.3829523 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 228.8835066227 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000210 Ang= -0.02 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) = -231.602791546 A.U. after 10 cycles NFock= 10 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 0.000489527 -0.000082810 -0.000793778 2 6 -0.000068044 0.000133144 0.000650567 3 6 -0.000268008 -0.000335686 -0.000136339 4 6 -0.000305782 -0.000312459 -0.000109398 5 6 0.000582708 -0.000266989 0.000186447 6 6 -0.000683475 0.000638442 0.000042812 7 1 -0.000077117 0.000153983 0.000096650 8 1 0.000096682 0.000109622 0.000206031 9 1 0.000221410 0.000032930 0.000117074 10 1 0.000062988 -0.000044233 -0.000167866 11 1 0.000178064 -0.000002922 -0.000085346 12 1 -0.000159522 0.000092583 -0.000009171 13 1 -0.000085489 0.000042733 0.000159350 14 1 -0.000144498 0.000019532 -0.000018923 15 1 0.000007100 -0.000073682 -0.000127043 16 1 0.000153457 -0.000104189 -0.000011067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793778 RMS 0.000267577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493128 RMS 0.000162632 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 --- -0.21755 0.00584 0.01406 0.01502 0.01984 Eigenvalues --- 0.02678 0.03693 0.04077 0.05262 0.06180 Eigenvalues --- 0.06273 0.06413 0.06582 0.06586 0.07289 Eigenvalues --- 0.07807 0.07862 0.08271 0.08273 0.08669 Eigenvalues --- 0.09699 0.10038 0.14705 0.14971 0.15025 Eigenvalues --- 0.15870 0.19219 0.23504 0.34422 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34495 0.34597 0.36311 0.38513 0.40701 Eigenvalues --- 0.40744 0.450161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.62041 -0.55750 -0.17916 -0.17916 0.17358 R13 D42 D4 A1 A25 1 0.17358 -0.11997 0.11997 0.10823 0.10823 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05303 0.17358 0.00048 -0.21755 2 R2 -0.58252 -0.55750 0.00000 0.00584 3 R3 0.00411 -0.00405 0.00000 0.01406 4 R4 0.00302 -0.00256 0.00021 0.01502 5 R5 -0.05295 -0.17916 0.00000 0.01984 6 R6 0.00002 0.01859 -0.00005 0.02678 7 R7 0.58330 0.62041 -0.00009 0.03693 8 R8 -0.00406 -0.00708 0.00000 0.04077 9 R9 -0.00297 -0.00338 0.00000 0.05262 10 R10 -0.05295 -0.17916 -0.00005 0.06180 11 R11 -0.00297 -0.00338 0.00000 0.06273 12 R12 -0.00406 -0.00708 0.00000 0.06413 13 R13 0.05303 0.17358 0.00000 0.06582 14 R14 0.00002 0.01859 0.00023 0.06586 15 R15 0.00302 -0.00256 -0.00002 0.07289 16 R16 0.00411 -0.00405 -0.00015 0.07807 17 A1 0.10971 0.10823 0.00000 0.07862 18 A2 -0.04403 -0.04077 -0.00008 0.08271 19 A3 -0.01417 -0.01938 0.00000 0.08273 20 A4 0.04279 -0.01144 0.00000 0.08669 21 A5 0.00011 0.04323 0.00004 0.09699 22 A6 -0.02076 -0.01132 0.00001 0.10038 23 A7 0.00005 -0.03171 0.00046 0.14705 24 A8 -0.00688 0.01220 0.00000 0.14971 25 A9 0.00691 0.00986 0.00014 0.15025 26 A10 -0.11020 -0.09181 0.00000 0.15870 27 A11 0.04382 0.05255 0.00000 0.19219 28 A12 0.01386 -0.00252 0.00096 0.23504 29 A13 -0.04268 0.02000 -0.00001 0.34422 30 A14 0.00046 -0.04700 0.00000 0.34435 31 A15 0.02057 0.00887 0.00000 0.34435 32 A16 -0.11020 -0.09181 -0.00002 0.34439 33 A17 0.00046 -0.04700 0.00000 0.34441 34 A18 -0.04268 0.02000 0.00000 0.34441 35 A19 0.01386 -0.00252 -0.00012 0.34491 36 A20 0.04382 0.05255 -0.00013 0.34495 37 A21 0.02057 0.00887 0.00000 0.34597 38 A22 0.00005 -0.03171 -0.00059 0.36311 39 A23 0.00691 0.00986 0.00000 0.38513 40 A24 -0.00688 0.01220 0.00000 0.40701 41 A25 0.10971 0.10823 -0.00030 0.40744 42 A26 0.00011 0.04323 0.00058 0.45016 43 A27 0.04279 -0.01144 0.000001000.00000 44 A28 -0.01417 -0.01938 0.000001000.00000 45 A29 -0.04403 -0.04077 0.000001000.00000 46 A30 -0.02076 -0.01132 0.000001000.00000 47 D1 0.05628 0.05095 0.000001000.00000 48 D2 0.05465 0.07756 0.000001000.00000 49 D3 0.16564 0.09336 0.000001000.00000 50 D4 0.16401 0.11997 0.000001000.00000 51 D5 -0.00464 -0.05860 0.000001000.00000 52 D6 -0.00627 -0.03198 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00355 -0.01027 0.000001000.00000 55 D9 0.01256 -0.00703 0.000001000.00000 56 D10 -0.01256 0.00703 0.000001000.00000 57 D11 -0.01611 -0.00325 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00355 0.01027 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01611 0.00325 0.000001000.00000 62 D16 0.05531 0.05058 0.000001000.00000 63 D17 0.16496 0.06535 0.000001000.00000 64 D18 -0.00545 -0.06093 0.000001000.00000 65 D19 0.05414 0.02443 0.000001000.00000 66 D20 0.16379 0.03920 0.000001000.00000 67 D21 -0.00662 -0.08707 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00351 -0.03108 0.000001000.00000 70 D24 0.01265 -0.03013 0.000001000.00000 71 D25 -0.01265 0.03013 0.000001000.00000 72 D26 -0.01616 -0.00095 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00351 0.03108 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01616 0.00095 0.000001000.00000 77 D31 -0.05531 -0.05058 0.000001000.00000 78 D32 -0.05414 -0.02443 0.000001000.00000 79 D33 0.00545 0.06093 0.000001000.00000 80 D34 0.00662 0.08707 0.000001000.00000 81 D35 -0.16496 -0.06535 0.000001000.00000 82 D36 -0.16379 -0.03920 0.000001000.00000 83 D37 -0.05628 -0.05095 0.000001000.00000 84 D38 0.00464 0.05860 0.000001000.00000 85 D39 -0.16564 -0.09336 0.000001000.00000 86 D40 -0.05465 -0.07756 0.000001000.00000 87 D41 0.00627 0.03198 0.000001000.00000 88 D42 -0.16401 -0.11997 0.000001000.00000 RFO step: Lambda0=1.045982439D-06 Lambda=-1.20649248D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213546 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61033 0.00049 0.00000 0.00045 0.00045 2.61078 R2 4.04584 -0.00013 0.00000 0.00052 0.00052 4.04636 R3 2.02922 0.00005 0.00000 0.00011 0.00011 2.02933 R4 2.03016 -0.00007 0.00000 -0.00017 -0.00017 2.02999 R5 2.60914 0.00008 0.00000 0.00062 0.00062 2.60976 R6 2.03443 -0.00022 0.00000 -0.00024 -0.00024 2.03419 R7 4.05164 0.00043 0.00000 -0.00001 -0.00001 4.05163 R8 2.02918 0.00006 0.00000 0.00014 0.00014 2.02932 R9 2.03012 -0.00010 0.00000 -0.00021 -0.00021 2.02991 R10 2.60914 0.00008 0.00000 0.00062 0.00062 2.60976 R11 2.03012 -0.00010 0.00000 -0.00021 -0.00021 2.02991 R12 2.02918 0.00006 0.00000 0.00014 0.00014 2.02932 R13 2.61033 0.00049 0.00000 0.00045 0.00045 2.61078 R14 2.03443 -0.00022 0.00000 -0.00024 -0.00024 2.03419 R15 2.03016 -0.00007 0.00000 -0.00017 -0.00017 2.02999 R16 2.02922 0.00005 0.00000 0.00011 0.00011 2.02933 A1 1.80242 0.00002 0.00000 0.00044 0.00044 1.80286 A2 2.08885 -0.00003 0.00000 -0.00005 -0.00005 2.08880 A3 2.07443 -0.00002 0.00000 0.00018 0.00018 2.07460 A4 1.76073 0.00019 0.00000 0.00125 0.00125 1.76197 A5 1.59634 -0.00003 0.00000 -0.00110 -0.00110 1.59524 A6 2.00304 -0.00005 0.00000 -0.00047 -0.00047 2.00257 A7 2.12161 0.00049 0.00000 0.00191 0.00191 2.12351 A8 2.05097 -0.00023 0.00000 -0.00033 -0.00033 2.05064 A9 2.05133 -0.00027 0.00000 -0.00055 -0.00055 2.05078 A10 1.80139 -0.00005 0.00000 0.00053 0.00053 1.80192 A11 2.08925 0.00001 0.00000 0.00000 0.00000 2.08925 A12 2.07584 -0.00005 0.00000 -0.00031 -0.00031 2.07553 A13 1.75973 0.00023 0.00000 0.00145 0.00145 1.76118 A14 1.59444 -0.00005 0.00000 -0.00063 -0.00063 1.59381 A15 2.00321 -0.00003 0.00000 -0.00042 -0.00042 2.00279 A16 1.80139 -0.00005 0.00000 0.00053 0.00053 1.80192 A17 1.59444 -0.00005 0.00000 -0.00063 -0.00063 1.59381 A18 1.75973 0.00023 0.00000 0.00145 0.00145 1.76118 A19 2.07584 -0.00005 0.00000 -0.00031 -0.00031 2.07553 A20 2.08925 0.00001 0.00000 0.00000 0.00000 2.08925 A21 2.00321 -0.00003 0.00000 -0.00042 -0.00042 2.00279 A22 2.12161 0.00049 0.00000 0.00191 0.00191 2.12351 A23 2.05133 -0.00027 0.00000 -0.00055 -0.00055 2.05078 A24 2.05097 -0.00023 0.00000 -0.00033 -0.00033 2.05064 A25 1.80242 0.00002 0.00000 0.00044 0.00044 1.80286 A26 1.59634 -0.00003 0.00000 -0.00110 -0.00110 1.59524 A27 1.76073 0.00019 0.00000 0.00125 0.00125 1.76197 A28 2.07443 -0.00002 0.00000 0.00018 0.00018 2.07460 A29 2.08885 -0.00003 0.00000 -0.00005 -0.00005 2.08880 A30 2.00304 -0.00005 0.00000 -0.00047 -0.00047 2.00257 D1 1.13685 -0.00022 0.00000 -0.00208 -0.00208 1.13478 D2 -1.63261 -0.00013 0.00000 -0.00506 -0.00506 -1.63767 D3 3.07346 0.00002 0.00000 -0.00024 -0.00024 3.07321 D4 0.30399 0.00011 0.00000 -0.00323 -0.00323 0.30076 D5 -0.59456 -0.00019 0.00000 -0.00109 -0.00109 -0.59565 D6 2.91916 -0.00011 0.00000 -0.00407 -0.00407 2.91508 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09675 0.00002 0.00000 0.00006 0.00006 -2.09669 D9 2.16934 0.00006 0.00000 0.00063 0.00063 2.16997 D10 -2.16934 -0.00006 0.00000 -0.00063 -0.00063 -2.16997 D11 2.01710 -0.00004 0.00000 -0.00058 -0.00058 2.01652 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09675 -0.00002 0.00000 -0.00006 -0.00006 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01710 0.00004 0.00000 0.00058 0.00058 -2.01652 D16 -1.13633 0.00026 0.00000 0.00203 0.00203 -1.13430 D17 -3.07115 0.00000 0.00000 -0.00014 -0.00014 -3.07129 D18 0.59267 0.00015 0.00000 0.00150 0.00150 0.59417 D19 1.63307 0.00018 0.00000 0.00506 0.00506 1.63813 D20 -0.30176 -0.00008 0.00000 0.00289 0.00289 -0.29887 D21 -2.92112 0.00007 0.00000 0.00453 0.00453 -2.91659 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09750 -0.00008 0.00000 -0.00041 -0.00041 2.09709 D24 -2.16896 -0.00009 0.00000 -0.00081 -0.00081 -2.16977 D25 2.16896 0.00009 0.00000 0.00081 0.00081 2.16977 D26 -2.01673 0.00001 0.00000 0.00040 0.00040 -2.01633 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09750 0.00008 0.00000 0.00041 0.00041 -2.09709 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01673 -0.00001 0.00000 -0.00040 -0.00040 2.01633 D31 1.13633 -0.00026 0.00000 -0.00203 -0.00203 1.13430 D32 -1.63307 -0.00018 0.00000 -0.00506 -0.00506 -1.63813 D33 -0.59267 -0.00015 0.00000 -0.00150 -0.00150 -0.59417 D34 2.92112 -0.00007 0.00000 -0.00453 -0.00453 2.91659 D35 3.07115 0.00000 0.00000 0.00014 0.00014 3.07129 D36 0.30176 0.00008 0.00000 -0.00289 -0.00289 0.29887 D37 -1.13685 0.00022 0.00000 0.00208 0.00208 -1.13478 D38 0.59456 0.00019 0.00000 0.00109 0.00109 0.59565 D39 -3.07346 -0.00002 0.00000 0.00024 0.00024 -3.07321 D40 1.63261 0.00013 0.00000 0.00506 0.00506 1.63767 D41 -2.91916 0.00011 0.00000 0.00407 0.00407 -2.91508 D42 -0.30399 -0.00011 0.00000 0.00323 0.00323 -0.30076 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.010403 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-5.510381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702504 2.494995 -1.055880 2 6 0 -1.429985 1.434977 -0.550065 3 6 0 -0.886628 0.552818 0.363056 4 6 0 0.674273 -0.406943 -0.750185 5 6 0 0.591536 0.191990 -1.991823 6 6 0 0.856366 1.536482 -2.167673 7 1 0 -1.134672 3.124155 -1.811259 8 1 0 -2.281909 1.101343 -1.117211 9 1 0 -0.003553 -0.299565 -2.742144 10 1 0 1.611036 2.000219 -1.559903 11 1 0 0.721308 1.982956 -3.134952 12 1 0 0.013936 2.982239 -0.420845 13 1 0 -1.457678 -0.297159 0.686536 14 1 0 -0.180266 0.920778 1.083838 15 1 0 1.416626 -0.061114 -0.055072 16 1 0 0.399106 -1.438852 -0.637730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381563 0.000000 3 C 2.412329 1.381026 0.000000 4 C 3.226486 2.803680 2.144028 0.000000 5 C 2.802563 2.776730 2.803680 1.381026 0.000000 6 C 2.141239 2.802563 3.226486 2.412329 1.381563 7 H 1.073876 2.128648 3.376528 4.106922 3.407343 8 H 2.107261 1.076448 2.106865 3.338959 3.138241 9 H 3.337901 3.138241 3.338959 2.106865 1.076448 10 H 2.418948 3.253780 3.468583 2.706954 2.120289 11 H 2.571374 3.407343 4.106922 3.376528 2.128648 12 H 1.074227 2.120289 2.706954 3.468583 3.253780 13 H 3.376748 2.128438 1.073871 2.573215 3.407661 14 H 2.707265 2.120340 1.074182 2.420067 3.253691 15 H 3.467855 3.253691 2.420067 1.074182 2.120340 16 H 4.106525 3.407661 2.573215 1.073871 2.128438 6 7 8 9 10 6 C 0.000000 7 H 2.571374 0.000000 8 H 3.337901 2.426854 0.000000 9 H 2.107261 3.723954 3.129514 0.000000 10 H 1.074227 2.977469 4.019823 3.048541 0.000000 11 H 1.073876 2.549345 3.723954 2.426854 1.809058 12 H 2.418948 1.809058 3.048541 4.019823 2.193751 13 H 4.106525 4.248377 2.426658 3.724290 4.443134 14 H 3.467855 3.761296 3.048626 4.019777 3.370954 15 H 2.707265 4.442888 4.019777 3.048626 2.559572 16 H 3.376748 4.954864 3.724290 2.426658 3.761169 11 12 13 14 15 11 H 0.000000 12 H 2.977469 0.000000 13 H 4.954864 3.761169 0.000000 14 H 4.442888 2.559572 1.809143 0.000000 15 H 3.761296 3.370954 2.977805 2.193466 0.000000 16 H 4.248377 4.443134 2.550449 2.977805 1.809143 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 0.178832 1.206217 1.070620 2 6 0 -0.414988 -0.000071 1.388365 3 6 0 0.178832 -1.206111 1.072014 4 6 0 0.178832 -1.206111 -1.072014 5 6 0 -0.414988 -0.000071 -1.388365 6 6 0 0.178832 1.206217 -1.070620 7 1 0 -0.339696 2.124204 1.274673 8 1 0 -1.476885 -0.000007 1.564757 9 1 0 -1.476885 -0.000007 -1.564757 10 1 0 1.250222 1.279669 -1.096876 11 1 0 -0.339696 2.124204 -1.274673 12 1 0 1.250222 1.279669 1.096876 13 1 0 -0.339887 -2.124172 1.275224 14 1 0 1.250191 -1.279903 1.096733 15 1 0 1.250191 -1.279903 -1.096733 16 1 0 -0.339887 -2.124172 -1.275224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345774 3.7570414 2.3803353 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 228.8197997368 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 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) = -231.602798474 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000421083 -0.000344506 -0.000506947 2 6 -0.000212090 0.000190334 0.000694800 3 6 -0.000181395 -0.000008525 -0.000324025 4 6 -0.000239637 0.000027286 -0.000282487 5 6 0.000662073 -0.000347168 0.000071343 6 6 -0.000633086 0.000303678 0.000244891 7 1 -0.000084668 0.000076836 0.000102055 8 1 0.000130021 -0.000014420 0.000005650 9 1 -0.000012933 0.000073479 0.000107606 10 1 0.000084350 -0.000033249 -0.000092633 11 1 0.000132320 -0.000056584 -0.000052701 12 1 -0.000096768 0.000078116 0.000036541 13 1 -0.000076697 0.000083596 0.000078280 14 1 -0.000044159 0.000027524 0.000016827 15 1 0.000033313 -0.000020111 -0.000038426 16 1 0.000118273 -0.000036286 -0.000060773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694800 RMS 0.000235791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330477 RMS 0.000089732 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 --- -0.21043 0.00584 0.01405 0.01518 0.01981 Eigenvalues --- 0.02120 0.03513 0.04070 0.05259 0.05970 Eigenvalues --- 0.06276 0.06289 0.06413 0.06585 0.07254 Eigenvalues --- 0.07588 0.07857 0.08244 0.08276 0.08676 Eigenvalues --- 0.09712 0.10043 0.12117 0.14989 0.15013 Eigenvalues --- 0.15876 0.19233 0.22142 0.34419 0.34435 Eigenvalues --- 0.34435 0.34438 0.34441 0.34441 0.34489 Eigenvalues --- 0.34507 0.34597 0.35734 0.38514 0.40402 Eigenvalues --- 0.40708 0.453611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62167 -0.55672 -0.17936 -0.17936 0.17496 R13 A1 A25 D4 D42 1 0.17496 0.11811 0.11811 0.09562 -0.09562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.17496 0.00051 -0.21043 2 R2 -0.58267 -0.55672 0.00000 0.00584 3 R3 0.00411 -0.00386 0.00000 0.01405 4 R4 0.00301 -0.00273 0.00015 0.01518 5 R5 -0.05293 -0.17936 0.00000 0.01981 6 R6 0.00002 0.01903 -0.00023 0.02120 7 R7 0.58336 0.62167 -0.00008 0.03513 8 R8 -0.00407 -0.00696 0.00000 0.04070 9 R9 -0.00297 -0.00322 0.00000 0.05259 10 R10 -0.05293 -0.17936 0.00013 0.05970 11 R11 -0.00297 -0.00322 0.00000 0.06276 12 R12 -0.00407 -0.00696 0.00009 0.06289 13 R13 0.05301 0.17496 0.00000 0.06413 14 R14 0.00002 0.01903 0.00000 0.06585 15 R15 0.00301 -0.00273 -0.00005 0.07254 16 R16 0.00411 -0.00386 -0.00009 0.07588 17 A1 0.10974 0.11811 0.00000 0.07857 18 A2 -0.04417 -0.04602 -0.00003 0.08244 19 A3 -0.01413 -0.01512 0.00000 0.08276 20 A4 0.04287 -0.00710 0.00000 0.08676 21 A5 -0.00001 0.03771 0.00000 0.09712 22 A6 -0.02076 -0.01504 0.00003 0.10043 23 A7 0.00004 -0.02005 0.00042 0.12117 24 A8 -0.00685 0.00680 0.00000 0.14989 25 A9 0.00688 0.00628 -0.00002 0.15013 26 A10 -0.11017 -0.08179 0.00000 0.15876 27 A11 0.04401 0.05573 0.00000 0.19233 28 A12 0.01388 -0.01369 0.00019 0.22142 29 A13 -0.04276 0.05228 -0.00001 0.34419 30 A14 0.00050 -0.06236 0.00000 0.34435 31 A15 0.02061 0.00234 0.00000 0.34435 32 A16 -0.11017 -0.08179 -0.00001 0.34438 33 A17 0.00050 -0.06236 0.00000 0.34441 34 A18 -0.04276 0.05228 0.00000 0.34441 35 A19 0.01388 -0.01369 -0.00002 0.34489 36 A20 0.04401 0.05573 -0.00001 0.34507 37 A21 0.02061 0.00234 0.00000 0.34597 38 A22 0.00004 -0.02005 -0.00021 0.35734 39 A23 0.00688 0.00628 0.00000 0.38514 40 A24 -0.00685 0.00680 -0.00020 0.40402 41 A25 0.10974 0.11811 0.00000 0.40708 42 A26 -0.00001 0.03771 -0.00018 0.45361 43 A27 0.04287 -0.00710 0.000001000.00000 44 A28 -0.01413 -0.01512 0.000001000.00000 45 A29 -0.04417 -0.04602 0.000001000.00000 46 A30 -0.02076 -0.01504 0.000001000.00000 47 D1 0.05606 0.02365 0.000001000.00000 48 D2 0.05447 0.04333 0.000001000.00000 49 D3 0.16552 0.07593 0.000001000.00000 50 D4 0.16393 0.09562 0.000001000.00000 51 D5 -0.00474 -0.08664 0.000001000.00000 52 D6 -0.00633 -0.06695 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00344 -0.01465 0.000001000.00000 55 D9 0.01272 -0.00691 0.000001000.00000 56 D10 -0.01272 0.00691 0.000001000.00000 57 D11 -0.01616 -0.00774 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00344 0.01465 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01616 0.00774 0.000001000.00000 62 D16 0.05518 0.07747 0.000001000.00000 63 D17 0.16491 0.04356 0.000001000.00000 64 D18 -0.00545 -0.04990 0.000001000.00000 65 D19 0.05400 0.05789 0.000001000.00000 66 D20 0.16374 0.02398 0.000001000.00000 67 D21 -0.00663 -0.06948 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00341 -0.04541 0.000001000.00000 70 D24 0.01280 -0.05087 0.000001000.00000 71 D25 -0.01280 0.05087 0.000001000.00000 72 D26 -0.01621 0.00547 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00341 0.04541 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01621 -0.00547 0.000001000.00000 77 D31 -0.05518 -0.07747 0.000001000.00000 78 D32 -0.05400 -0.05789 0.000001000.00000 79 D33 0.00545 0.04990 0.000001000.00000 80 D34 0.00663 0.06948 0.000001000.00000 81 D35 -0.16491 -0.04356 0.000001000.00000 82 D36 -0.16374 -0.02398 0.000001000.00000 83 D37 -0.05606 -0.02365 0.000001000.00000 84 D38 0.00474 0.08664 0.000001000.00000 85 D39 -0.16552 -0.07593 0.000001000.00000 86 D40 -0.05447 -0.04333 0.000001000.00000 87 D41 0.00633 0.06695 0.000001000.00000 88 D42 -0.16393 -0.09562 0.000001000.00000 RFO step: Lambda0=1.225588324D-06 Lambda=-6.62040453D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133697 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00009 0.00000 -0.00030 -0.00030 2.61047 R2 4.04636 -0.00013 0.00000 -0.00158 -0.00158 4.04478 R3 2.02933 0.00001 0.00000 0.00006 0.00006 2.02939 R4 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03001 R5 2.60976 -0.00026 0.00000 0.00049 0.00049 2.61025 R6 2.03419 -0.00010 0.00000 -0.00004 -0.00004 2.03415 R7 4.05163 0.00033 0.00000 -0.00538 -0.00538 4.04624 R8 2.02932 0.00000 0.00000 0.00006 0.00006 2.02938 R9 2.02991 -0.00001 0.00000 0.00011 0.00011 2.03002 R10 2.60976 -0.00026 0.00000 0.00049 0.00049 2.61025 R11 2.02991 -0.00001 0.00000 0.00011 0.00011 2.03002 R12 2.02932 0.00000 0.00000 0.00006 0.00006 2.02938 R13 2.61078 0.00009 0.00000 -0.00030 -0.00030 2.61047 R14 2.03419 -0.00010 0.00000 -0.00004 -0.00004 2.03415 R15 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03001 R16 2.02933 0.00001 0.00000 0.00006 0.00006 2.02939 A1 1.80286 0.00008 0.00000 0.00124 0.00124 1.80410 A2 2.08880 -0.00006 0.00000 -0.00054 -0.00054 2.08825 A3 2.07460 -0.00002 0.00000 0.00007 0.00007 2.07467 A4 1.76197 0.00011 0.00000 0.00100 0.00100 1.76298 A5 1.59524 -0.00001 0.00000 -0.00028 -0.00028 1.59496 A6 2.00257 -0.00002 0.00000 -0.00055 -0.00055 2.00202 A7 2.12351 0.00009 0.00000 -0.00002 -0.00002 2.12350 A8 2.05064 -0.00006 0.00000 -0.00024 -0.00024 2.05041 A9 2.05078 -0.00007 0.00000 -0.00028 -0.00028 2.05050 A10 1.80192 0.00002 0.00000 0.00192 0.00192 1.80384 A11 2.08925 -0.00004 0.00000 -0.00058 -0.00058 2.08867 A12 2.07553 -0.00002 0.00000 -0.00110 -0.00110 2.07443 A13 1.76118 0.00014 0.00000 0.00256 0.00256 1.76374 A14 1.59381 -0.00004 0.00000 0.00057 0.00057 1.59438 A15 2.00279 0.00000 0.00000 -0.00093 -0.00093 2.00186 A16 1.80192 0.00002 0.00000 0.00192 0.00192 1.80384 A17 1.59381 -0.00004 0.00000 0.00057 0.00057 1.59438 A18 1.76118 0.00014 0.00000 0.00256 0.00256 1.76374 A19 2.07553 -0.00002 0.00000 -0.00110 -0.00110 2.07443 A20 2.08925 -0.00004 0.00000 -0.00058 -0.00058 2.08867 A21 2.00279 0.00000 0.00000 -0.00093 -0.00093 2.00186 A22 2.12351 0.00009 0.00000 -0.00002 -0.00002 2.12350 A23 2.05078 -0.00007 0.00000 -0.00028 -0.00028 2.05050 A24 2.05064 -0.00006 0.00000 -0.00024 -0.00024 2.05041 A25 1.80286 0.00008 0.00000 0.00124 0.00124 1.80410 A26 1.59524 -0.00001 0.00000 -0.00028 -0.00028 1.59496 A27 1.76197 0.00011 0.00000 0.00100 0.00100 1.76298 A28 2.07460 -0.00002 0.00000 0.00007 0.00007 2.07467 A29 2.08880 -0.00006 0.00000 -0.00054 -0.00054 2.08825 A30 2.00257 -0.00002 0.00000 -0.00055 -0.00055 2.00202 D1 1.13478 -0.00014 0.00000 -0.00346 -0.00346 1.13132 D2 -1.63767 -0.00002 0.00000 -0.00178 -0.00178 -1.63946 D3 3.07321 0.00002 0.00000 -0.00160 -0.00160 3.07162 D4 0.30076 0.00014 0.00000 0.00008 0.00008 0.30085 D5 -0.59565 -0.00018 0.00000 -0.00389 -0.00389 -0.59954 D6 2.91508 -0.00005 0.00000 -0.00221 -0.00221 2.91288 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00001 0.00000 -0.00020 -0.00020 -2.09689 D9 2.16997 0.00001 0.00000 0.00031 0.00031 2.17029 D10 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17029 D11 2.01652 -0.00001 0.00000 -0.00051 -0.00051 2.01601 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 -0.00001 0.00000 0.00020 0.00020 2.09689 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01652 0.00001 0.00000 0.00051 0.00051 -2.01601 D16 -1.13430 0.00017 0.00000 0.00312 0.00312 -1.13118 D17 -3.07129 0.00000 0.00000 -0.00115 -0.00115 -3.07244 D18 0.59417 0.00013 0.00000 0.00457 0.00457 0.59874 D19 1.63813 0.00005 0.00000 0.00145 0.00145 1.63957 D20 -0.29887 -0.00012 0.00000 -0.00282 -0.00282 -0.30169 D21 -2.91659 0.00001 0.00000 0.00290 0.00290 -2.91369 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09709 -0.00003 0.00000 -0.00067 -0.00067 2.09642 D24 -2.16977 -0.00003 0.00000 -0.00119 -0.00119 -2.17096 D25 2.16977 0.00003 0.00000 0.00119 0.00119 2.17096 D26 -2.01633 -0.00001 0.00000 0.00052 0.00052 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09709 0.00003 0.00000 0.00067 0.00067 -2.09642 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01633 0.00001 0.00000 -0.00052 -0.00052 2.01580 D31 1.13430 -0.00017 0.00000 -0.00312 -0.00312 1.13118 D32 -1.63813 -0.00005 0.00000 -0.00145 -0.00145 -1.63957 D33 -0.59417 -0.00013 0.00000 -0.00457 -0.00457 -0.59874 D34 2.91659 -0.00001 0.00000 -0.00290 -0.00290 2.91369 D35 3.07129 0.00000 0.00000 0.00115 0.00115 3.07244 D36 0.29887 0.00012 0.00000 0.00282 0.00282 0.30169 D37 -1.13478 0.00014 0.00000 0.00346 0.00346 -1.13132 D38 0.59565 0.00018 0.00000 0.00389 0.00389 0.59954 D39 -3.07321 -0.00002 0.00000 0.00160 0.00160 -3.07162 D40 1.63767 0.00002 0.00000 0.00178 0.00178 1.63946 D41 -2.91508 0.00005 0.00000 0.00221 0.00221 -2.91288 D42 -0.30076 -0.00014 0.00000 -0.00008 -0.00008 -0.30085 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-2.697838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702341 2.494654 -1.056162 2 6 0 -1.430359 1.435852 -0.549009 3 6 0 -0.885967 0.551836 0.362087 4 6 0 0.672861 -0.406650 -0.749675 5 6 0 0.592927 0.191780 -1.992026 6 6 0 0.855921 1.536515 -2.167521 7 1 0 -1.135412 3.123999 -1.810915 8 1 0 -2.283598 1.103457 -1.114862 9 1 0 -0.000298 -0.300492 -2.743322 10 1 0 1.610403 2.001037 -1.560107 11 1 0 0.721511 1.982220 -3.135281 12 1 0 0.014353 2.982411 -0.421798 13 1 0 -1.458635 -0.296505 0.687108 14 1 0 -0.180052 0.919858 1.083364 15 1 0 1.415656 -0.061305 -0.054701 16 1 0 0.400022 -1.439350 -0.638494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412403 1.381283 0.000000 4 C 3.225319 2.803322 2.141180 0.000000 5 C 2.802997 2.779154 2.803322 1.381283 0.000000 6 C 2.140404 2.802997 3.225319 2.412403 1.381404 7 H 1.073908 2.128202 3.376416 4.106284 3.408499 8 H 2.106952 1.076426 2.106902 3.339826 3.142447 9 H 3.339493 3.142447 3.339826 2.106902 1.076426 10 H 2.417934 3.253919 3.467979 2.707904 2.120194 11 H 2.571513 3.408499 4.106284 3.376416 2.128202 12 H 1.074233 2.120194 2.707904 3.467979 3.253919 13 H 3.376616 2.128343 1.073904 2.572887 3.409558 14 H 2.707460 2.119943 1.074242 2.418082 3.253555 15 H 3.467241 3.253555 2.418082 1.074242 2.119943 16 H 4.106828 3.409558 2.572887 1.073904 2.128343 6 7 8 9 10 6 C 0.000000 7 H 2.571513 0.000000 8 H 3.339493 2.425987 0.000000 9 H 2.106952 3.726258 3.136306 0.000000 10 H 1.074233 2.977154 4.020838 3.048178 0.000000 11 H 1.073908 2.550640 3.726258 2.425987 1.808771 12 H 2.417934 1.808771 3.048178 4.020838 2.192309 13 H 4.106828 4.247875 2.426428 3.727547 4.443835 14 H 3.467241 3.761357 3.048084 4.020583 3.370849 15 H 2.707460 4.442792 4.020583 3.048084 2.560748 16 H 3.376616 4.955429 3.727547 2.426428 3.761736 11 12 13 14 15 11 H 0.000000 12 H 2.977154 0.000000 13 H 4.955429 3.761736 0.000000 14 H 4.442792 2.560748 1.808683 0.000000 15 H 3.761357 3.370849 2.977775 2.191839 0.000000 16 H 4.247875 4.443835 2.553021 2.977775 1.808683 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 0.692133 1.003843 1.070202 2 6 0 -0.371799 0.182670 1.389577 3 6 0 -0.371799 -1.161275 1.070590 4 6 0 -0.371799 -1.161275 -1.070590 5 6 0 -0.371799 0.182670 -1.389577 6 6 0 0.692133 1.003843 -1.070202 7 1 0 0.631201 2.056217 1.275320 8 1 0 -1.324475 0.650872 1.568153 9 1 0 -1.324475 0.650872 -1.568153 10 1 0 1.686477 0.598155 -1.096154 11 1 0 0.631201 2.056217 -1.275320 12 1 0 1.686477 0.598155 1.096154 13 1 0 -1.241585 -1.756539 1.276511 14 1 0 0.557175 -1.700129 1.095919 15 1 0 0.557175 -1.700129 -1.095919 16 1 0 -1.241585 -1.756539 -1.276511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355881 3.7576049 2.3801469 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 228.8288186763 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974045 0.000000 0.000000 0.226355 Ang= 26.17 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) = -231.602801697 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.000113965 -0.000075375 -0.000227243 2 6 -0.000146097 0.000096834 0.000240137 3 6 -0.000004610 -0.000030172 -0.000030684 4 6 -0.000042587 -0.000006821 -0.000003598 5 6 0.000253435 -0.000148829 -0.000044811 6 6 -0.000227771 0.000134750 0.000016484 7 1 -0.000042633 0.000058694 0.000058909 8 1 0.000113426 -0.000035302 -0.000028756 9 1 -0.000051559 0.000066144 0.000088912 10 1 0.000016572 -0.000019290 -0.000021038 11 1 0.000085352 -0.000020001 -0.000032370 12 1 -0.000029473 0.000009022 0.000011802 13 1 -0.000029291 0.000008696 0.000001329 14 1 -0.000018485 -0.000005836 0.000005315 15 1 0.000001324 -0.000018016 -0.000008813 16 1 0.000008431 -0.000014498 -0.000025574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253435 RMS 0.000088192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092895 RMS 0.000033724 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 --- -0.20775 0.00583 0.01401 0.01473 0.01770 Eigenvalues --- 0.01982 0.03854 0.04073 0.05260 0.06087 Eigenvalues --- 0.06247 0.06275 0.06419 0.06593 0.07259 Eigenvalues --- 0.07558 0.07852 0.08241 0.08280 0.08682 Eigenvalues --- 0.09736 0.10056 0.11878 0.14982 0.15005 Eigenvalues --- 0.15899 0.19246 0.22090 0.34418 0.34435 Eigenvalues --- 0.34435 0.34438 0.34441 0.34441 0.34492 Eigenvalues --- 0.34520 0.34597 0.35702 0.38516 0.40377 Eigenvalues --- 0.40712 0.456991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59856 -0.57660 -0.17825 -0.17825 0.17552 R13 A1 A25 D4 D42 1 0.17552 0.11990 0.11990 0.10290 -0.10290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 0.17552 0.00009 -0.20775 2 R2 -0.58305 -0.57660 0.00000 0.00583 3 R3 0.00409 -0.00378 0.00000 0.01401 4 R4 0.00299 -0.00212 -0.00010 0.01473 5 R5 -0.05295 -0.17825 -0.00002 0.01770 6 R6 0.00000 0.01992 0.00000 0.01982 7 R7 0.58311 0.59856 0.00004 0.03854 8 R8 -0.00409 -0.00692 0.00000 0.04073 9 R9 -0.00299 -0.00269 0.00000 0.05260 10 R10 -0.05295 -0.17825 0.00000 0.06087 11 R11 -0.00299 -0.00269 0.00004 0.06247 12 R12 -0.00409 -0.00692 0.00000 0.06275 13 R13 0.05296 0.17552 0.00000 0.06419 14 R14 0.00000 0.01992 0.00000 0.06593 15 R15 0.00299 -0.00212 -0.00001 0.07259 16 R16 0.00409 -0.00378 -0.00004 0.07558 17 A1 0.10996 0.11990 0.00000 0.07852 18 A2 -0.04439 -0.04709 0.00001 0.08241 19 A3 -0.01420 -0.01643 0.00000 0.08280 20 A4 0.04290 -0.01015 0.00000 0.08682 21 A5 -0.00026 0.04548 -0.00001 0.09736 22 A6 -0.02082 -0.01618 0.00001 0.10056 23 A7 0.00000 -0.02581 0.00018 0.11878 24 A8 -0.00682 0.00733 0.00000 0.14982 25 A9 0.00682 0.00743 -0.00002 0.15005 26 A10 -0.10999 -0.07927 0.00000 0.15899 27 A11 0.04445 0.05598 0.00000 0.19246 28 A12 0.01415 -0.01708 0.00015 0.22090 29 A13 -0.04285 0.05457 0.00000 0.34418 30 A14 0.00026 -0.05653 0.00000 0.34435 31 A15 0.02081 0.00042 0.00000 0.34435 32 A16 -0.10999 -0.07927 -0.00001 0.34438 33 A17 0.00026 -0.05653 0.00000 0.34441 34 A18 -0.04285 0.05457 0.00000 0.34441 35 A19 0.01415 -0.01708 -0.00001 0.34492 36 A20 0.04445 0.05598 -0.00002 0.34520 37 A21 0.02081 0.00042 0.00000 0.34597 38 A22 0.00000 -0.02581 -0.00012 0.35702 39 A23 0.00682 0.00743 0.00000 0.38516 40 A24 -0.00682 0.00733 -0.00004 0.40377 41 A25 0.10996 0.11990 0.00000 0.40712 42 A26 -0.00026 0.04548 0.00007 0.45699 43 A27 0.04290 -0.01015 0.000001000.00000 44 A28 -0.01420 -0.01643 0.000001000.00000 45 A29 -0.04439 -0.04709 0.000001000.00000 46 A30 -0.02082 -0.01618 0.000001000.00000 47 D1 0.05558 0.02207 0.000001000.00000 48 D2 0.05419 0.05370 0.000001000.00000 49 D3 0.16513 0.07127 0.000001000.00000 50 D4 0.16373 0.10290 0.000001000.00000 51 D5 -0.00506 -0.09813 0.000001000.00000 52 D6 -0.00645 -0.06650 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00338 -0.01593 0.000001000.00000 55 D9 0.01290 -0.00844 0.000001000.00000 56 D10 -0.01290 0.00844 0.000001000.00000 57 D11 -0.01628 -0.00749 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00338 0.01593 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01628 0.00749 0.000001000.00000 62 D16 0.05550 0.07853 0.000001000.00000 63 D17 0.16508 0.03968 0.000001000.00000 64 D18 -0.00510 -0.04152 0.000001000.00000 65 D19 0.05414 0.04688 0.000001000.00000 66 D20 0.16372 0.00803 0.000001000.00000 67 D21 -0.00647 -0.07317 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00334 -0.04714 0.000001000.00000 70 D24 0.01295 -0.05307 0.000001000.00000 71 D25 -0.01295 0.05307 0.000001000.00000 72 D26 -0.01629 0.00593 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00334 0.04714 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01629 -0.00593 0.000001000.00000 77 D31 -0.05550 -0.07853 0.000001000.00000 78 D32 -0.05414 -0.04688 0.000001000.00000 79 D33 0.00510 0.04152 0.000001000.00000 80 D34 0.00647 0.07317 0.000001000.00000 81 D35 -0.16508 -0.03968 0.000001000.00000 82 D36 -0.16372 -0.00803 0.000001000.00000 83 D37 -0.05558 -0.02207 0.000001000.00000 84 D38 0.00506 0.09813 0.000001000.00000 85 D39 -0.16513 -0.07127 0.000001000.00000 86 D40 -0.05419 -0.05370 0.000001000.00000 87 D41 0.00645 0.06650 0.000001000.00000 88 D42 -0.16373 -0.10290 0.000001000.00000 RFO step: Lambda0=4.329024830D-08 Lambda=-1.18441719D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037425 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00007 0.00000 0.00020 0.00020 2.61067 R2 4.04478 -0.00001 0.00000 -0.00096 -0.00096 4.04382 R3 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R4 2.03001 -0.00001 0.00000 -0.00002 -0.00002 2.02998 R5 2.61025 0.00000 0.00000 0.00039 0.00039 2.61063 R6 2.03415 -0.00006 0.00000 -0.00008 -0.00008 2.03407 R7 4.04624 0.00006 0.00000 -0.00232 -0.00232 4.04392 R8 2.02938 0.00001 0.00000 0.00006 0.00006 2.02945 R9 2.03002 -0.00001 0.00000 0.00002 0.00002 2.03004 R10 2.61025 0.00000 0.00000 0.00039 0.00039 2.61063 R11 2.03002 -0.00001 0.00000 0.00002 0.00002 2.03004 R12 2.02938 0.00001 0.00000 0.00006 0.00006 2.02945 R13 2.61047 0.00007 0.00000 0.00020 0.00020 2.61067 R14 2.03415 -0.00006 0.00000 -0.00008 -0.00008 2.03407 R15 2.03001 -0.00001 0.00000 -0.00002 -0.00002 2.02998 R16 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 A1 1.80410 0.00000 0.00000 0.00033 0.00033 1.80443 A2 2.08825 -0.00001 0.00000 -0.00006 -0.00006 2.08819 A3 2.07467 -0.00001 0.00000 -0.00019 -0.00019 2.07448 A4 1.76298 0.00006 0.00000 0.00052 0.00052 1.76349 A5 1.59496 0.00001 0.00000 0.00023 0.00023 1.59519 A6 2.00202 -0.00001 0.00000 -0.00031 -0.00031 2.00171 A7 2.12350 0.00009 0.00000 0.00013 0.00013 2.12363 A8 2.05041 -0.00006 0.00000 -0.00039 -0.00039 2.05001 A9 2.05050 -0.00005 0.00000 -0.00041 -0.00041 2.05009 A10 1.80384 -0.00001 0.00000 0.00058 0.00058 1.80441 A11 2.08867 -0.00002 0.00000 -0.00031 -0.00031 2.08836 A12 2.07443 0.00001 0.00000 -0.00024 -0.00024 2.07418 A13 1.76374 0.00003 0.00000 0.00059 0.00059 1.76433 A14 1.59438 0.00000 0.00000 0.00065 0.00065 1.59503 A15 2.00186 0.00000 0.00000 -0.00037 -0.00037 2.00149 A16 1.80384 -0.00001 0.00000 0.00058 0.00058 1.80441 A17 1.59438 0.00000 0.00000 0.00065 0.00065 1.59503 A18 1.76374 0.00003 0.00000 0.00059 0.00059 1.76433 A19 2.07443 0.00001 0.00000 -0.00024 -0.00024 2.07418 A20 2.08867 -0.00002 0.00000 -0.00031 -0.00031 2.08836 A21 2.00186 0.00000 0.00000 -0.00037 -0.00037 2.00149 A22 2.12350 0.00009 0.00000 0.00013 0.00013 2.12363 A23 2.05050 -0.00005 0.00000 -0.00041 -0.00041 2.05009 A24 2.05041 -0.00006 0.00000 -0.00039 -0.00039 2.05001 A25 1.80410 0.00000 0.00000 0.00033 0.00033 1.80443 A26 1.59496 0.00001 0.00000 0.00023 0.00023 1.59519 A27 1.76298 0.00006 0.00000 0.00052 0.00052 1.76349 A28 2.07467 -0.00001 0.00000 -0.00019 -0.00019 2.07448 A29 2.08825 -0.00001 0.00000 -0.00006 -0.00006 2.08819 A30 2.00202 -0.00001 0.00000 -0.00031 -0.00031 2.00171 D1 1.13132 -0.00004 0.00000 -0.00108 -0.00108 1.13023 D2 -1.63946 0.00002 0.00000 0.00103 0.00103 -1.63842 D3 3.07162 0.00003 0.00000 -0.00024 -0.00024 3.07138 D4 0.30085 0.00008 0.00000 0.00187 0.00187 0.30272 D5 -0.59954 -0.00005 0.00000 -0.00149 -0.00149 -0.60103 D6 2.91288 0.00001 0.00000 0.00063 0.00063 2.91350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09689 0.00001 0.00000 0.00008 0.00008 -2.09681 D9 2.17029 0.00001 0.00000 0.00028 0.00028 2.17057 D10 -2.17029 -0.00001 0.00000 -0.00028 -0.00028 -2.17057 D11 2.01601 0.00000 0.00000 -0.00020 -0.00020 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09689 -0.00001 0.00000 -0.00008 -0.00008 2.09681 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00000 0.00000 0.00020 0.00020 -2.01581 D16 -1.13118 0.00004 0.00000 0.00096 0.00096 -1.13022 D17 -3.07244 0.00002 0.00000 -0.00003 -0.00003 -3.07247 D18 0.59874 0.00004 0.00000 0.00199 0.00199 0.60074 D19 1.63957 -0.00001 0.00000 -0.00116 -0.00116 1.63842 D20 -0.30169 -0.00004 0.00000 -0.00214 -0.00214 -0.30383 D21 -2.91369 -0.00002 0.00000 -0.00012 -0.00012 -2.91381 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09642 0.00001 0.00000 0.00003 0.00003 2.09645 D24 -2.17096 0.00001 0.00000 -0.00013 -0.00013 -2.17110 D25 2.17096 -0.00001 0.00000 0.00013 0.00013 2.17110 D26 -2.01580 0.00000 0.00000 0.00016 0.00016 -2.01564 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09642 -0.00001 0.00000 -0.00003 -0.00003 -2.09645 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 0.00000 0.00000 -0.00016 -0.00016 2.01564 D31 1.13118 -0.00004 0.00000 -0.00096 -0.00096 1.13022 D32 -1.63957 0.00001 0.00000 0.00116 0.00116 -1.63842 D33 -0.59874 -0.00004 0.00000 -0.00199 -0.00199 -0.60074 D34 2.91369 0.00002 0.00000 0.00012 0.00012 2.91381 D35 3.07244 -0.00002 0.00000 0.00003 0.00003 3.07247 D36 0.30169 0.00004 0.00000 0.00214 0.00214 0.30383 D37 -1.13132 0.00004 0.00000 0.00108 0.00108 -1.13023 D38 0.59954 0.00005 0.00000 0.00149 0.00149 0.60103 D39 -3.07162 -0.00003 0.00000 0.00024 0.00024 -3.07138 D40 1.63946 -0.00002 0.00000 -0.00103 -0.00103 1.63842 D41 -2.91288 -0.00001 0.00000 -0.00063 -0.00063 -2.91350 D42 -0.30085 -0.00008 0.00000 -0.00187 -0.00187 -0.30272 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-5.705714D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1404 3.3701 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = -0.0001 ! ! R7 R(3,4) 2.1412 1.5482 3.3701 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = -0.0001 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3675 60.8391 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6481 121.86 112.8958 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.87 121.6669 113.058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0112 98.0253 111.4203 -DE/DX = 0.0001 ! ! A5 A(6,1,12) 91.3843 112.1781 112.9152 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7075 116.4725 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6675 125.3137 125.3137 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4796 118.9773 115.7047 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4848 115.7047 118.9773 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 103.3521 100.0 60.8391 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.672 112.8958 121.86 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8559 113.058 121.6669 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0549 111.4203 98.0253 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3511 112.9152 112.1781 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6982 106.6559 116.4725 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3521 100.0 60.8391 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3511 112.9152 112.1781 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0549 111.4203 98.0253 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8559 113.058 121.6669 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.672 112.8958 121.86 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6982 106.6559 116.4725 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6675 125.3137 125.3137 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4848 115.7047 118.9773 -DE/DX = -0.0001 ! ! A24 A(6,5,9) 117.4796 118.9773 115.7047 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.3675 60.8391 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3843 112.1781 112.9152 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0112 98.0253 111.4203 -DE/DX = 0.0001 ! ! A28 A(5,6,10) 118.87 121.6669 113.058 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6481 121.86 112.8958 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7075 116.4725 106.6559 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8196 98.7188 118.7795 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9339 -80.4995 -60.4616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9906 179.5965 -122.7293 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.2372 0.3782 58.0297 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.351 -0.7041 -1.5361 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8955 -179.9225 179.2229 -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) -120.1428 -114.9449 -120.4189 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3483 122.1248 119.5738 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3483 -122.1248 -119.5738 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5089 122.9304 120.0072 -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) 120.1428 114.9449 120.4189 -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) -115.5089 -122.9304 -120.0072 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8118 -118.7795 -98.7188 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0378 122.7293 -179.5965 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3054 1.5361 0.7041 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9406 60.4616 80.4995 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2854 -58.0297 -0.3782 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9422 -179.2229 179.9225 -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) 120.116 120.4189 114.9449 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3869 -119.5738 -122.1248 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3869 119.5738 122.1248 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4971 -120.0072 -122.9304 -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) -120.116 -120.4189 -114.9449 -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) 115.4971 120.0072 122.9304 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8118 118.7795 98.7188 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9406 -60.4616 -80.4995 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3054 -1.5361 -0.7041 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9422 179.2229 -179.9225 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0378 -122.7293 179.5965 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2854 58.0297 0.3782 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8196 -98.7188 -118.7795 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.351 0.7041 1.5361 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9906 -179.5965 122.7293 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9339 80.4995 60.4616 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8955 179.9225 -179.2229 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2372 -0.3782 -58.0297 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702341 2.494654 -1.056162 2 6 0 -1.430359 1.435852 -0.549009 3 6 0 -0.885967 0.551836 0.362087 4 6 0 0.672861 -0.406650 -0.749675 5 6 0 0.592927 0.191780 -1.992026 6 6 0 0.855921 1.536515 -2.167521 7 1 0 -1.135412 3.123999 -1.810915 8 1 0 -2.283598 1.103457 -1.114862 9 1 0 -0.000298 -0.300492 -2.743322 10 1 0 1.610403 2.001037 -1.560107 11 1 0 0.721511 1.982220 -3.135281 12 1 0 0.014353 2.982411 -0.421798 13 1 0 -1.458635 -0.296505 0.687108 14 1 0 -0.180052 0.919858 1.083364 15 1 0 1.415656 -0.061305 -0.054701 16 1 0 0.400022 -1.439350 -0.638494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412403 1.381283 0.000000 4 C 3.225319 2.803322 2.141180 0.000000 5 C 2.802997 2.779154 2.803322 1.381283 0.000000 6 C 2.140404 2.802997 3.225319 2.412403 1.381404 7 H 1.073908 2.128202 3.376416 4.106284 3.408499 8 H 2.106952 1.076426 2.106902 3.339826 3.142447 9 H 3.339493 3.142447 3.339826 2.106902 1.076426 10 H 2.417934 3.253919 3.467979 2.707904 2.120194 11 H 2.571513 3.408499 4.106284 3.376416 2.128202 12 H 1.074233 2.120194 2.707904 3.467979 3.253919 13 H 3.376616 2.128343 1.073904 2.572887 3.409558 14 H 2.707460 2.119943 1.074242 2.418082 3.253555 15 H 3.467241 3.253555 2.418082 1.074242 2.119943 16 H 4.106828 3.409558 2.572887 1.073904 2.128343 6 7 8 9 10 6 C 0.000000 7 H 2.571513 0.000000 8 H 3.339493 2.425987 0.000000 9 H 2.106952 3.726258 3.136306 0.000000 10 H 1.074233 2.977154 4.020838 3.048178 0.000000 11 H 1.073908 2.550640 3.726258 2.425987 1.808771 12 H 2.417934 1.808771 3.048178 4.020838 2.192309 13 H 4.106828 4.247875 2.426428 3.727547 4.443835 14 H 3.467241 3.761357 3.048084 4.020583 3.370849 15 H 2.707460 4.442792 4.020583 3.048084 2.560748 16 H 3.376616 4.955429 3.727547 2.426428 3.761736 11 12 13 14 15 11 H 0.000000 12 H 2.977154 0.000000 13 H 4.955429 3.761736 0.000000 14 H 4.442792 2.560748 1.808683 0.000000 15 H 3.761357 3.370849 2.977775 2.191839 0.000000 16 H 4.247875 4.443835 2.553021 2.977775 1.808683 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 0.692133 1.003843 1.070202 2 6 0 -0.371799 0.182670 1.389577 3 6 0 -0.371799 -1.161275 1.070590 4 6 0 -0.371799 -1.161275 -1.070590 5 6 0 -0.371799 0.182670 -1.389577 6 6 0 0.692133 1.003843 -1.070202 7 1 0 0.631201 2.056217 1.275320 8 1 0 -1.324475 0.650872 1.568153 9 1 0 -1.324475 0.650872 -1.568153 10 1 0 1.686477 0.598155 -1.096154 11 1 0 0.631201 2.056217 -1.275320 12 1 0 1.686477 0.598155 1.096154 13 1 0 -1.241585 -1.756539 1.276511 14 1 0 0.557175 -1.700129 1.095919 15 1 0 0.557175 -1.700129 -1.095919 16 1 0 -1.241585 -1.756539 -1.276511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355881 3.7576049 2.3801469 ********************************************************************** 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 -- -11.16949 -11.16893 -11.16860 -11.16831 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03912 -0.94460 -0.87850 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66475 -0.62745 -0.61203 Alpha occ. eigenvalues -- -0.56352 -0.54064 -0.52296 -0.50445 -0.48512 Alpha occ. eigenvalues -- -0.47673 -0.31322 -0.29220 Alpha virt. eigenvalues -- 0.14582 0.17046 0.26438 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34063 0.35702 0.37645 0.38687 Alpha virt. eigenvalues -- 0.38929 0.42542 0.43025 0.48122 0.53566 Alpha virt. eigenvalues -- 0.59320 0.63303 0.84114 0.87165 0.96823 Alpha virt. eigenvalues -- 0.96900 0.98624 1.00488 1.01010 1.07034 Alpha virt. eigenvalues -- 1.08301 1.09456 1.12955 1.16194 1.18645 Alpha virt. eigenvalues -- 1.25692 1.25819 1.31752 1.32594 1.32659 Alpha virt. eigenvalues -- 1.36843 1.37296 1.37397 1.40842 1.41343 Alpha virt. eigenvalues -- 1.43862 1.46739 1.47410 1.61220 1.78604 Alpha virt. eigenvalues -- 1.84901 1.86624 1.97370 2.11126 2.63433 Alpha virt. eigenvalues -- 2.69607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342058 0.439081 -0.105908 -0.020016 -0.032979 0.081316 2 C 0.439081 5.282123 0.439402 -0.032919 -0.086042 -0.032979 3 C -0.105908 0.439402 5.341835 0.080952 -0.032919 -0.020016 4 C -0.020016 -0.032919 0.080952 5.341835 0.439402 -0.105908 5 C -0.032979 -0.086042 -0.032919 0.439402 5.282123 0.439081 6 C 0.081316 -0.032979 -0.020016 -0.105908 0.439081 5.342058 7 H 0.392460 -0.044241 0.003247 0.000121 0.000420 -0.009508 8 H -0.043370 0.407743 -0.043363 0.000468 -0.000297 0.000473 9 H 0.000473 -0.000297 0.000468 -0.043363 0.407743 -0.043370 10 H -0.016264 -0.000075 0.000331 0.000920 -0.054297 0.395249 11 H -0.009508 0.000420 0.000121 0.003247 -0.044241 0.392460 12 H 0.395249 -0.054297 0.000920 0.000331 -0.000075 -0.016264 13 H 0.003244 -0.044207 0.392470 -0.009455 0.000415 0.000120 14 H 0.000919 -0.054360 0.395264 -0.016251 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016251 0.395264 -0.054360 0.000919 16 H 0.000120 0.000415 -0.009455 0.392470 -0.044207 0.003244 7 8 9 10 11 12 1 C 0.392460 -0.043370 0.000473 -0.016264 -0.009508 0.395249 2 C -0.044241 0.407743 -0.000297 -0.000075 0.000420 -0.054297 3 C 0.003247 -0.043363 0.000468 0.000331 0.000121 0.000920 4 C 0.000121 0.000468 -0.043363 0.000920 0.003247 0.000331 5 C 0.000420 -0.000297 0.407743 -0.054297 -0.044241 -0.000075 6 C -0.009508 0.000473 -0.043370 0.395249 0.392460 -0.016264 7 H 0.468305 -0.002360 -0.000007 0.000226 -0.000081 -0.023453 8 H -0.002360 0.469463 0.000041 -0.000006 -0.000007 0.002367 9 H -0.000007 0.000041 0.469463 0.002367 -0.002360 -0.000006 10 H 0.000226 -0.000006 0.002367 0.477280 -0.023453 -0.001572 11 H -0.000081 -0.000007 -0.002360 -0.023453 0.468305 0.000226 12 H -0.023453 0.002367 -0.000006 -0.001572 0.000226 0.477280 13 H -0.000059 -0.002359 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002369 0.001744 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002359 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000919 0.000332 0.000120 2 C -0.044207 -0.054360 -0.000077 0.000415 3 C 0.392470 0.395264 -0.016251 -0.009455 4 C -0.009455 -0.016251 0.395264 0.392470 5 C 0.000415 -0.000077 -0.054360 -0.044207 6 C 0.000120 0.000332 0.000919 0.003244 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002359 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002359 10 H -0.000004 -0.000069 0.001744 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001744 -0.000069 -0.000004 13 H 0.468268 -0.023471 0.000225 -0.000079 14 H -0.023471 0.477388 -0.001572 0.000225 15 H 0.000225 -0.001572 0.477388 -0.023471 16 H -0.000079 0.000225 -0.023471 0.468268 Mulliken charges: 1 1 C -0.427209 2 C -0.219690 3 C -0.427097 4 C -0.427097 5 C -0.219690 6 C -0.427209 7 H 0.214964 8 H 0.208852 9 H 0.208852 10 H 0.217655 11 H 0.214964 12 H 0.217655 13 H 0.214927 14 H 0.217597 15 H 0.217597 16 H 0.214927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005411 2 C -0.010838 3 C 0.005427 4 C 0.005427 5 C -0.010838 6 C 0.005411 Electronic spatial extent (au): = 587.8176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1419 Y= -0.0691 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0577 YY= -35.7976 ZZ= -44.8210 XY= 0.1668 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8344 YY= 3.0945 ZZ= -5.9289 XY= 0.1668 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2805 YYY= 1.3934 ZZZ= 0.0000 XYY= -0.2900 XXY= -1.3897 XXZ= 0.0000 XZZ= -2.0332 YZZ= 0.9920 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.6119 YYYY= -267.1333 ZZZZ= -435.2497 XXXY= -44.7616 XXXZ= 0.0000 YYYX= -41.7298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2659 XXZZ= -83.8685 YYZZ= -108.6276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0292 N-N= 2.288288186763D+02 E-N=-9.960039914597D+02 KE= 2.312138126929D+02 Symmetry A' KE= 1.154366570606D+02 Symmetry A" KE= 1.157771556323D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FTS|RHF|3-21G|C6H10|AAC211|21-Oct-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-0.7023411896,2.4946537866,-1.0561617206|C,-1.4303589334,1.4358515 479,-0.5490089702|C,-0.8859665073,0.5518360659,0.3620869598|C,0.672860 575,-0.406650491,-0.7496753194|C,0.5929272998,0.1917798498,-1.99202554 31|C,0.8559209081,1.5365146256,-2.1675210503|H,-1.1354115712,3.1239990 462,-1.8109151212|H,-2.2835983097,1.1034568778,-1.1148616612|H,-0.0002 976607,-0.3004916437,-2.7433216504|H,1.6104030291,2.001037366,-1.56010 71966|H,0.7215113391,1.9822202903,-3.1352806461|H,0.0143532304,2.98241 13064,-0.4217975136|H,-1.4586346847,-0.2965050942,0.6871078201|H,-0.18 00518171,0.9198579689,1.083364475|H,1.4156556114,-0.0613054561,-0.0547 010281|H,0.4000218573,-1.43934982,-0.6384941385||Version=EM64W-G09RevD .01|State=1-A'|HF=-231.6028017|RMSD=3.016e-009|RMSF=8.819e-005|Dipole= 0.0423247,0.0243168,0.0383802|Quadrupole=-1.3726211,0.9568345,0.415786 6,2.1223736,2.4261827,-1.6493566|PG=CS [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 19:24:38 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7023411896,2.4946537866,-1.0561617206 C,0,-1.4303589334,1.4358515479,-0.5490089702 C,0,-0.8859665073,0.5518360659,0.3620869598 C,0,0.672860575,-0.406650491,-0.7496753194 C,0,0.5929272998,0.1917798498,-1.9920255431 C,0,0.8559209081,1.5365146256,-2.1675210503 H,0,-1.1354115712,3.1239990462,-1.8109151212 H,0,-2.2835983097,1.1034568778,-1.1148616612 H,0,-0.0002976607,-0.3004916437,-2.7433216504 H,0,1.6104030291,2.001037366,-1.5601071966 H,0,0.7215113391,1.9822202903,-3.1352806461 H,0,0.0143532304,2.9824113064,-0.4217975136 H,0,-1.4586346847,-0.2965050942,0.6871078201 H,0,-0.1800518171,0.9198579689,1.083364475 H,0,1.4156556114,-0.0613054561,-0.0547010281 H,0,0.4000218573,-1.43934982,-0.6384941385 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 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) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1412 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) 1.3813 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) 1.3814 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) 103.3675 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6481 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.87 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0112 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3843 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7075 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6675 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4796 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4848 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3521 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.672 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8559 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0549 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3511 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6982 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3521 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3511 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0549 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8559 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.672 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6982 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6675 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4848 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4796 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3675 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3843 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0112 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.87 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6481 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7075 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9339 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9906 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2372 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.351 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8955 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1428 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3483 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3483 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5089 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1428 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5089 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8118 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0378 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3054 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9406 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2854 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9422 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.116 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3869 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3869 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4971 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.116 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4971 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8118 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9406 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3054 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9422 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0378 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2854 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8196 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.351 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9906 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9339 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8955 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2372 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 -0.702341 2.494654 -1.056162 2 6 0 -1.430359 1.435852 -0.549009 3 6 0 -0.885967 0.551836 0.362087 4 6 0 0.672861 -0.406650 -0.749675 5 6 0 0.592927 0.191780 -1.992026 6 6 0 0.855921 1.536515 -2.167521 7 1 0 -1.135412 3.123999 -1.810915 8 1 0 -2.283598 1.103457 -1.114862 9 1 0 -0.000298 -0.300492 -2.743322 10 1 0 1.610403 2.001037 -1.560107 11 1 0 0.721511 1.982220 -3.135281 12 1 0 0.014353 2.982411 -0.421798 13 1 0 -1.458635 -0.296505 0.687108 14 1 0 -0.180052 0.919858 1.083364 15 1 0 1.415656 -0.061305 -0.054701 16 1 0 0.400022 -1.439350 -0.638494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412403 1.381283 0.000000 4 C 3.225319 2.803322 2.141180 0.000000 5 C 2.802997 2.779154 2.803322 1.381283 0.000000 6 C 2.140404 2.802997 3.225319 2.412403 1.381404 7 H 1.073908 2.128202 3.376416 4.106284 3.408499 8 H 2.106952 1.076426 2.106902 3.339826 3.142447 9 H 3.339493 3.142447 3.339826 2.106902 1.076426 10 H 2.417934 3.253919 3.467979 2.707904 2.120194 11 H 2.571513 3.408499 4.106284 3.376416 2.128202 12 H 1.074233 2.120194 2.707904 3.467979 3.253919 13 H 3.376616 2.128343 1.073904 2.572887 3.409558 14 H 2.707460 2.119943 1.074242 2.418082 3.253555 15 H 3.467241 3.253555 2.418082 1.074242 2.119943 16 H 4.106828 3.409558 2.572887 1.073904 2.128343 6 7 8 9 10 6 C 0.000000 7 H 2.571513 0.000000 8 H 3.339493 2.425987 0.000000 9 H 2.106952 3.726258 3.136306 0.000000 10 H 1.074233 2.977154 4.020838 3.048178 0.000000 11 H 1.073908 2.550640 3.726258 2.425987 1.808771 12 H 2.417934 1.808771 3.048178 4.020838 2.192309 13 H 4.106828 4.247875 2.426428 3.727547 4.443835 14 H 3.467241 3.761357 3.048084 4.020583 3.370849 15 H 2.707460 4.442792 4.020583 3.048084 2.560748 16 H 3.376616 4.955429 3.727547 2.426428 3.761736 11 12 13 14 15 11 H 0.000000 12 H 2.977154 0.000000 13 H 4.955429 3.761736 0.000000 14 H 4.442792 2.560748 1.808683 0.000000 15 H 3.761357 3.370849 2.977775 2.191839 0.000000 16 H 4.247875 4.443835 2.553021 2.977775 1.808683 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 0.692133 1.003843 1.070202 2 6 0 -0.371799 0.182670 1.389577 3 6 0 -0.371799 -1.161275 1.070590 4 6 0 -0.371799 -1.161275 -1.070590 5 6 0 -0.371799 0.182670 -1.389577 6 6 0 0.692133 1.003843 -1.070202 7 1 0 0.631201 2.056217 1.275320 8 1 0 -1.324475 0.650872 1.568153 9 1 0 -1.324475 0.650872 -1.568153 10 1 0 1.686477 0.598155 -1.096154 11 1 0 0.631201 2.056217 -1.275320 12 1 0 1.686477 0.598155 1.096154 13 1 0 -1.241585 -1.756539 1.276511 14 1 0 0.557175 -1.700129 1.095919 15 1 0 0.557175 -1.700129 -1.095919 16 1 0 -1.241585 -1.756539 -1.276511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355881 3.7576049 2.3801469 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 228.8288186763 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: "H:\3rdyearlab\physical\chair and boat\chair HF Opt Freq TS QST2 work2_alix.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) = -231.602801697 A.U. after 1 cycles NFock= 1 Conv=0.43D-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= 2.71D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.32D-03 6.16D-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= 1.95D-05 9.99D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-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= 6.23D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.45D-12 4.98D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.99D-13 1.72D-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= 4.96D-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= 2.46D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.81D-07 9.62D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.70D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.08D-13 1.01D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.79 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 -- -11.16949 -11.16893 -11.16860 -11.16831 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03912 -0.94460 -0.87850 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66475 -0.62745 -0.61203 Alpha occ. eigenvalues -- -0.56352 -0.54064 -0.52296 -0.50445 -0.48512 Alpha occ. eigenvalues -- -0.47673 -0.31322 -0.29220 Alpha virt. eigenvalues -- 0.14582 0.17046 0.26438 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31835 0.34063 0.35702 0.37645 0.38687 Alpha virt. eigenvalues -- 0.38929 0.42542 0.43025 0.48122 0.53566 Alpha virt. eigenvalues -- 0.59320 0.63303 0.84114 0.87165 0.96823 Alpha virt. eigenvalues -- 0.96900 0.98624 1.00488 1.01010 1.07034 Alpha virt. eigenvalues -- 1.08301 1.09456 1.12955 1.16194 1.18645 Alpha virt. eigenvalues -- 1.25692 1.25819 1.31752 1.32594 1.32659 Alpha virt. eigenvalues -- 1.36843 1.37296 1.37397 1.40842 1.41343 Alpha virt. eigenvalues -- 1.43862 1.46739 1.47410 1.61220 1.78604 Alpha virt. eigenvalues -- 1.84901 1.86624 1.97370 2.11126 2.63433 Alpha virt. eigenvalues -- 2.69607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342058 0.439081 -0.105908 -0.020016 -0.032979 0.081316 2 C 0.439081 5.282123 0.439402 -0.032919 -0.086042 -0.032979 3 C -0.105908 0.439402 5.341835 0.080952 -0.032919 -0.020016 4 C -0.020016 -0.032919 0.080952 5.341835 0.439402 -0.105908 5 C -0.032979 -0.086042 -0.032919 0.439402 5.282123 0.439081 6 C 0.081316 -0.032979 -0.020016 -0.105908 0.439081 5.342058 7 H 0.392460 -0.044241 0.003247 0.000121 0.000420 -0.009508 8 H -0.043370 0.407743 -0.043363 0.000468 -0.000297 0.000473 9 H 0.000473 -0.000297 0.000468 -0.043363 0.407743 -0.043370 10 H -0.016264 -0.000075 0.000331 0.000920 -0.054297 0.395249 11 H -0.009508 0.000420 0.000121 0.003247 -0.044241 0.392460 12 H 0.395249 -0.054297 0.000920 0.000331 -0.000075 -0.016264 13 H 0.003244 -0.044207 0.392470 -0.009455 0.000415 0.000120 14 H 0.000919 -0.054360 0.395264 -0.016251 -0.000077 0.000332 15 H 0.000332 -0.000077 -0.016251 0.395264 -0.054360 0.000919 16 H 0.000120 0.000415 -0.009455 0.392470 -0.044207 0.003244 7 8 9 10 11 12 1 C 0.392460 -0.043370 0.000473 -0.016264 -0.009508 0.395249 2 C -0.044241 0.407743 -0.000297 -0.000075 0.000420 -0.054297 3 C 0.003247 -0.043363 0.000468 0.000331 0.000121 0.000920 4 C 0.000121 0.000468 -0.043363 0.000920 0.003247 0.000331 5 C 0.000420 -0.000297 0.407743 -0.054297 -0.044241 -0.000075 6 C -0.009508 0.000473 -0.043370 0.395249 0.392460 -0.016264 7 H 0.468305 -0.002360 -0.000007 0.000226 -0.000081 -0.023453 8 H -0.002360 0.469463 0.000041 -0.000006 -0.000007 0.002367 9 H -0.000007 0.000041 0.469463 0.002367 -0.002360 -0.000006 10 H 0.000226 -0.000006 0.002367 0.477280 -0.023453 -0.001572 11 H -0.000081 -0.000007 -0.002360 -0.023453 0.468305 0.000226 12 H -0.023453 0.002367 -0.000006 -0.001572 0.000226 0.477280 13 H -0.000059 -0.002359 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002369 0.001744 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002359 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000919 0.000332 0.000120 2 C -0.044207 -0.054360 -0.000077 0.000415 3 C 0.392470 0.395264 -0.016251 -0.009455 4 C -0.009455 -0.016251 0.395264 0.392470 5 C 0.000415 -0.000077 -0.054360 -0.044207 6 C 0.000120 0.000332 0.000919 0.003244 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002359 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002359 10 H -0.000004 -0.000069 0.001744 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001744 -0.000069 -0.000004 13 H 0.468268 -0.023471 0.000225 -0.000079 14 H -0.023471 0.477388 -0.001572 0.000225 15 H 0.000225 -0.001572 0.477388 -0.023471 16 H -0.000079 0.000225 -0.023471 0.468268 Mulliken charges: 1 1 C -0.427209 2 C -0.219690 3 C -0.427097 4 C -0.427097 5 C -0.219690 6 C -0.427209 7 H 0.214964 8 H 0.208852 9 H 0.208852 10 H 0.217655 11 H 0.214964 12 H 0.217655 13 H 0.214927 14 H 0.217597 15 H 0.217597 16 H 0.214927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005411 2 C -0.010838 3 C 0.005427 4 C 0.005427 5 C -0.010838 6 C 0.005411 APT charges: 1 1 C 0.064069 2 C -0.168344 3 C 0.064051 4 C 0.064051 5 C -0.168344 6 C 0.064069 7 H 0.004895 8 H 0.022915 9 H 0.022915 10 H 0.003727 11 H 0.004895 12 H 0.003727 13 H 0.004961 14 H 0.003726 15 H 0.003726 16 H 0.004961 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072691 2 C -0.145429 3 C 0.072738 4 C 0.072738 5 C -0.145429 6 C 0.072691 Electronic spatial extent (au): = 587.8176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1419 Y= -0.0691 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0577 YY= -35.7976 ZZ= -44.8210 XY= 0.1668 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8344 YY= 3.0945 ZZ= -5.9289 XY= 0.1668 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2805 YYY= 1.3934 ZZZ= 0.0000 XYY= -0.2900 XXY= -1.3897 XXZ= 0.0000 XZZ= -2.0332 YZZ= 0.9920 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.6119 YYYY= -267.1333 ZZZZ= -435.2497 XXXY= -44.7616 XXXZ= 0.0000 YYYX= -41.7298 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2659 XXZZ= -83.8685 YYZZ= -108.6276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0292 N-N= 2.288288186763D+02 E-N=-9.960039914355D+02 KE= 2.312138126862D+02 Symmetry A' KE= 1.154366570557D+02 Symmetry A" KE= 1.157771556305D+02 Exact polarizability: 54.976 9.463 69.606 0.000 0.000 63.773 Approx polarizability: 52.752 10.518 69.017 0.000 0.000 59.543 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 --- -839.7702 -5.7517 -0.0022 -0.0011 -0.0002 2.7352 Low frequencies --- 2.8938 155.2451 381.9359 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4871651 0.9885167 6.2197385 Diagonal vibrational hyperpolarizability: 4.9099947 -10.6623223 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 -- -839.7702 155.2450 381.9359 Red. masses -- 8.4482 2.2255 5.4005 Frc consts -- 3.5102 0.0316 0.4642 IR Inten -- 1.5637 0.0000 0.0608 Raman Activ -- 27.0698 0.1963 42.6656 Depolar (P) -- 0.7500 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 -0.02 0.02 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 11 1 -0.02 0.02 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.0538 441.8406 459.4154 Red. masses -- 4.5448 2.1413 2.1542 Frc consts -- 0.4179 0.2463 0.2679 IR Inten -- 0.0001 12.0576 0.0042 Raman Activ -- 21.1364 18.2873 1.8233 Depolar (P) -- 0.7500 0.7500 0.1103 Depolar (U) -- 0.8571 0.8571 0.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.06 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.06 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.09 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.09 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.01 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.01 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 460.0223 494.3448 858.5739 Red. masses -- 1.7182 1.8141 1.4359 Frc consts -- 0.2142 0.2612 0.6236 IR Inten -- 2.8827 0.0417 0.1388 Raman Activ -- 0.5947 8.2021 5.1358 Depolar (P) -- 0.7500 0.1963 0.7316 Depolar (U) -- 0.8571 0.3282 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.01 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.01 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.37 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.31 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.31 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.22 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.37 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.22 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.39 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.20 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.20 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.39 10 11 12 A' A" A' Frequencies -- 865.1708 872.2330 886.0959 Red. masses -- 1.2600 1.4567 1.0879 Frc consts -- 0.5557 0.6530 0.5033 IR Inten -- 15.7656 71.2485 7.3593 Raman Activ -- 1.1428 6.2609 0.6283 Depolar (P) -- 0.7499 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 0.00 -0.08 0.04 -0.38 0.04 0.08 0.00 9 1 0.03 0.06 0.00 0.08 -0.04 -0.38 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.28 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.37 0.01 -0.02 0.12 0.06 0.17 -0.18 15 1 -0.03 -0.12 -0.37 -0.01 0.02 0.12 0.06 0.17 0.18 16 1 -0.01 0.08 -0.28 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.0826 1085.0175 1106.1065 Red. masses -- 1.2287 1.0427 1.8245 Frc consts -- 0.6968 0.7232 1.3152 IR Inten -- 0.0002 0.0001 2.6359 Raman Activ -- 0.7783 3.8130 6.9887 Depolar (P) -- 0.7500 0.7500 0.0539 Depolar (U) -- 0.8571 0.8571 0.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.07 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.07 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.1501 1131.3025 1160.4291 Red. masses -- 1.0768 1.9117 1.2588 Frc consts -- 0.7946 1.4416 0.9987 IR Inten -- 0.2057 26.5559 0.1508 Raman Activ -- 0.0002 0.1095 19.4627 Depolar (P) -- 0.4791 0.7500 0.3157 Depolar (U) -- 0.6479 0.8571 0.4800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.03 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.03 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.12 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.12 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5080 1188.2460 1197.7278 Red. masses -- 1.2215 1.2204 1.2365 Frc consts -- 0.9726 1.0152 1.0451 IR Inten -- 31.4102 0.0001 0.0010 Raman Activ -- 2.9748 5.5080 6.9126 Depolar (P) -- 0.7500 0.1546 0.7500 Depolar (U) -- 0.8571 0.2679 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.05 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.05 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.37 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.37 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.1444 1396.3832 1403.2345 Red. masses -- 1.2706 1.4484 2.0932 Frc consts -- 1.1109 1.6640 2.4284 IR Inten -- 20.4748 3.4771 2.1188 Raman Activ -- 3.2331 7.0370 2.5844 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 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 0.04 9 1 0.02 -0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.7684 1423.4520 1582.9999 Red. masses -- 1.8768 1.3463 1.3352 Frc consts -- 2.2227 1.6072 1.9714 IR Inten -- 0.1056 0.0000 10.4458 Raman Activ -- 9.9567 8.9694 0.0190 Depolar (P) -- 0.0502 0.7500 0.7479 Depolar (U) -- 0.0957 0.8571 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.08 0.02 0.27 0.56 0.00 -0.21 -0.44 0.00 9 1 -0.15 0.08 -0.02 -0.27 -0.56 0.00 -0.21 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.28 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.03 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.03 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.28 0.08 28 29 30 A" A" A' Frequencies -- 1599.7007 1671.4607 1687.0417 Red. masses -- 1.1981 1.2696 1.4141 Frc consts -- 1.8064 2.0898 2.3713 IR Inten -- 0.0000 0.5692 2.6320 Raman Activ -- 9.3756 3.5280 19.4813 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 0.00 0.00 0.06 0.04 -0.01 -0.08 -0.07 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.07 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.02 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.02 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.07 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.08 -0.07 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.44 -0.04 0.04 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.07 -0.19 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.07 -0.19 0.00 10 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 0.13 0.45 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.44 -0.04 -0.04 12 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 0.13 0.45 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.03 -0.02 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.04 0.07 -0.04 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.04 0.07 0.04 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.03 -0.02 0.06 31 32 33 A' A" A" Frequencies -- 1687.2200 1747.7947 3301.7683 Red. masses -- 1.3120 2.8584 1.0722 Frc consts -- 2.2005 5.1447 6.8869 IR Inten -- 5.9081 0.0000 0.7248 Raman Activ -- 14.4452 22.6429 21.3476 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 -0.02 0.00 0.01 -0.09 -0.10 0.02 0.01 0.01 0.00 2 6 0.00 -0.06 -0.01 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.10 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.10 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.00 -0.06 0.01 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.02 0.00 -0.01 0.09 0.10 0.02 -0.01 -0.01 0.00 7 1 0.17 0.02 -0.04 0.18 -0.09 0.01 0.02 -0.24 -0.04 8 1 0.08 0.10 0.00 -0.17 -0.34 0.00 -0.50 0.24 0.10 9 1 0.08 0.10 0.00 0.17 0.34 0.00 0.50 -0.24 0.10 10 1 0.02 0.10 -0.01 -0.06 -0.30 0.01 0.16 -0.07 0.00 11 1 0.17 0.02 0.04 -0.18 0.09 0.01 -0.02 0.24 -0.04 12 1 0.02 0.10 0.01 0.06 0.30 0.01 -0.16 0.07 0.00 13 1 0.30 -0.34 0.02 -0.18 0.09 -0.01 0.20 0.13 -0.04 14 1 -0.27 -0.37 0.10 0.20 0.24 -0.02 -0.15 0.08 0.00 15 1 -0.27 -0.37 -0.10 -0.20 -0.24 -0.02 0.15 -0.08 0.00 16 1 0.30 -0.34 -0.02 0.18 -0.09 -0.01 -0.20 -0.13 -0.04 34 35 36 A" A' A" Frequencies -- 3302.9894 3306.9033 3308.8906 Red. masses -- 1.0590 1.0819 1.0741 Frc consts -- 6.8069 6.9707 6.9290 IR Inten -- 0.0000 27.3565 30.7676 Raman Activ -- 26.7637 78.5722 1.6941 Depolar (P) -- 0.7500 0.6898 0.7500 Depolar (U) -- 0.8571 0.8165 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.30 0.05 -0.01 0.17 0.03 0.02 -0.21 -0.03 8 1 0.00 0.00 0.00 0.58 -0.28 -0.11 0.35 -0.17 -0.07 9 1 0.00 0.00 0.00 0.58 -0.28 0.11 -0.35 0.17 -0.07 10 1 -0.36 0.15 0.00 0.05 -0.02 0.00 0.33 -0.14 0.00 11 1 0.03 -0.30 0.05 -0.01 0.17 -0.03 -0.02 0.21 -0.03 12 1 0.36 -0.15 0.00 0.05 -0.02 0.00 -0.33 0.14 0.00 13 1 0.26 0.17 -0.05 -0.14 -0.09 0.03 0.17 0.11 -0.03 14 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.31 0.18 0.00 15 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.31 -0.18 0.00 16 1 -0.26 -0.17 -0.05 -0.14 -0.09 -0.03 -0.17 -0.11 -0.03 37 38 39 A' A' A" Frequencies -- 3317.6336 3324.7112 3380.0389 Red. masses -- 1.0557 1.0641 1.1150 Frc consts -- 6.8461 6.9302 7.5056 IR Inten -- 30.8135 1.2455 0.0001 Raman Activ -- 0.2611 360.4825 23.5288 Depolar (P) -- 0.7499 0.0782 0.7500 Depolar (U) -- 0.8571 0.1451 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.02 0.30 0.05 0.02 -0.38 -0.07 8 1 0.00 0.00 0.00 -0.19 0.09 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.19 0.09 -0.04 0.00 0.00 0.00 10 1 -0.34 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.30 -0.05 -0.02 0.38 -0.07 12 1 -0.34 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 -0.32 -0.22 0.07 14 1 0.32 -0.18 0.00 0.31 -0.18 0.00 -0.26 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.18 0.00 0.26 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 0.32 0.22 0.07 40 41 42 A" A' A' Frequencies -- 3384.1070 3397.0576 3403.8581 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5222 7.5742 7.6040 IR Inten -- 1.5693 12.6265 39.9033 Raman Activ -- 35.9056 91.9406 98.1022 Depolar (P) -- 0.7500 0.7500 0.6031 Depolar (U) -- 0.8571 0.8571 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 -0.07 0.02 -0.36 -0.07 -0.02 0.35 0.06 8 1 0.13 -0.06 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 9 1 -0.13 0.06 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.28 0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 11 1 -0.02 0.38 -0.07 0.02 -0.36 0.07 -0.02 0.35 -0.06 12 1 0.28 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 13 1 0.31 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.20 0.06 14 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 15 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 16 1 -0.31 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.20 -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 -- 397.90677 480.29030 758.24783 X 0.00000 0.44101 0.89750 Y 0.00000 0.89750 -0.44101 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18034 0.11423 Rotational constants (GHZ): 4.53559 3.75760 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.2 (Joules/Mol) 95.30192 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.36 549.52 568.39 635.71 661.00 (Kelvin) 661.87 711.25 1235.29 1244.79 1254.95 1274.89 1411.56 1561.10 1591.44 1610.21 1627.69 1669.60 1672.59 1709.62 1723.26 1752.64 2009.08 2018.94 2039.85 2048.03 2277.58 2301.61 2404.86 2427.27 2427.53 2514.68 4750.50 4752.26 4757.89 4760.75 4773.33 4783.51 4863.12 4868.97 4887.60 4897.39 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 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 98.834 21.561 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 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.481 0.981 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 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257804D-56 -56.588711 -130.300322 Total V=0 0.185351D+14 13.267995 30.550687 Vib (Bot) 0.647287D-69 -69.188903 -159.313337 Vib (Bot) 1 0.130411D+01 0.115315 0.265523 Vib (Bot) 2 0.472751D+00 -0.325368 -0.749187 Vib (Bot) 3 0.452797D+00 -0.344096 -0.792311 Vib (Bot) 4 0.390678D+00 -0.408181 -0.939870 Vib (Bot) 5 0.370406D+00 -0.431322 -0.993155 Vib (Bot) 6 0.369732D+00 -0.432113 -0.994977 Vib (Bot) 7 0.334132D+00 -0.476082 -1.096220 Vib (V=0) 0.465375D+01 0.667803 1.537673 Vib (V=0) 1 0.189668D+01 0.277994 0.640104 Vib (V=0) 2 0.118811D+01 0.074856 0.172363 Vib (V=0) 3 0.117456D+01 0.069874 0.160890 Vib (V=0) 4 0.113453D+01 0.054816 0.126219 Vib (V=0) 5 0.112225D+01 0.050091 0.115340 Vib (V=0) 6 0.112185D+01 0.049936 0.114982 Vib (V=0) 7 0.110137D+01 0.041933 0.096553 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136268D+06 5.134395 11.822380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113966 -0.000075375 -0.000227241 2 6 -0.000146095 0.000096834 0.000240137 3 6 -0.000004608 -0.000030171 -0.000030682 4 6 -0.000042585 -0.000006820 -0.000003597 5 6 0.000253434 -0.000148827 -0.000044809 6 6 -0.000227769 0.000134750 0.000016486 7 1 -0.000042634 0.000058695 0.000058909 8 1 0.000113425 -0.000035302 -0.000028756 9 1 -0.000051559 0.000066143 0.000088911 10 1 0.000016571 -0.000019291 -0.000021039 11 1 0.000085352 -0.000020001 -0.000032372 12 1 -0.000029474 0.000009021 0.000011800 13 1 -0.000029292 0.000008696 0.000001330 14 1 -0.000018486 -0.000005836 0.000005313 15 1 0.000001323 -0.000018016 -0.000008814 16 1 0.000008432 -0.000014500 -0.000025575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253434 RMS 0.000088192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092895 RMS 0.000033724 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 --- -0.07798 0.00295 0.00919 0.01561 0.01653 Eigenvalues --- 0.01700 0.03079 0.03119 0.03763 0.03991 Eigenvalues --- 0.04919 0.04992 0.05481 0.05885 0.06441 Eigenvalues --- 0.06456 0.06617 0.06642 0.06914 0.07531 Eigenvalues --- 0.08520 0.08734 0.10147 0.13072 0.13199 Eigenvalues --- 0.14250 0.16293 0.22103 0.38569 0.38601 Eigenvalues --- 0.38952 0.39092 0.39278 0.39614 0.39773 Eigenvalues --- 0.39809 0.39887 0.40188 0.40269 0.48044 Eigenvalues --- 0.48518 0.57814 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 -0.55518 0.55511 0.14996 0.14996 -0.14984 R5 D41 D6 D21 D34 1 -0.14984 0.11762 -0.11762 -0.11738 0.11738 Angle between quadratic step and forces= 53.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057522 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00007 0.00000 0.00008 0.00008 2.61055 R2 4.04478 -0.00001 0.00000 -0.00080 -0.00080 4.04398 R3 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R4 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03003 R5 2.61025 0.00000 0.00000 0.00031 0.00031 2.61055 R6 2.03415 -0.00006 0.00000 -0.00011 -0.00011 2.03404 R7 4.04624 0.00006 0.00000 -0.00226 -0.00226 4.04398 R8 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R9 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61025 0.00000 0.00000 0.00031 0.00031 2.61055 R11 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R12 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R13 2.61047 0.00007 0.00000 0.00008 0.00008 2.61055 R14 2.03415 -0.00006 0.00000 -0.00011 -0.00011 2.03404 R15 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03003 R16 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 A1 1.80410 0.00000 0.00000 0.00031 0.00031 1.80442 A2 2.08825 -0.00001 0.00000 -0.00015 -0.00015 2.08810 A3 2.07467 -0.00001 0.00000 -0.00029 -0.00029 2.07439 A4 1.76298 0.00006 0.00000 0.00108 0.00108 1.76406 A5 1.59496 0.00001 0.00000 0.00017 0.00017 1.59513 A6 2.00202 -0.00001 0.00000 -0.00037 -0.00037 2.00165 A7 2.12350 0.00009 0.00000 0.00029 0.00029 2.12379 A8 2.05041 -0.00006 0.00000 -0.00051 -0.00051 2.04989 A9 2.05050 -0.00005 0.00000 -0.00060 -0.00060 2.04989 A10 1.80384 -0.00001 0.00000 0.00058 0.00058 1.80442 A11 2.08867 -0.00002 0.00000 -0.00057 -0.00057 2.08810 A12 2.07443 0.00001 0.00000 -0.00004 -0.00004 2.07439 A13 1.76374 0.00003 0.00000 0.00032 0.00032 1.76406 A14 1.59438 0.00000 0.00000 0.00075 0.00075 1.59513 A15 2.00186 0.00000 0.00000 -0.00021 -0.00021 2.00165 A16 1.80384 -0.00001 0.00000 0.00058 0.00058 1.80442 A17 1.59438 0.00000 0.00000 0.00075 0.00075 1.59513 A18 1.76374 0.00003 0.00000 0.00032 0.00032 1.76406 A19 2.07443 0.00001 0.00000 -0.00004 -0.00004 2.07439 A20 2.08867 -0.00002 0.00000 -0.00057 -0.00057 2.08810 A21 2.00186 0.00000 0.00000 -0.00021 -0.00021 2.00165 A22 2.12350 0.00009 0.00000 0.00029 0.00029 2.12379 A23 2.05050 -0.00005 0.00000 -0.00060 -0.00060 2.04989 A24 2.05041 -0.00006 0.00000 -0.00051 -0.00051 2.04989 A25 1.80410 0.00000 0.00000 0.00031 0.00031 1.80442 A26 1.59496 0.00001 0.00000 0.00017 0.00017 1.59513 A27 1.76298 0.00006 0.00000 0.00108 0.00108 1.76406 A28 2.07467 -0.00001 0.00000 -0.00029 -0.00029 2.07439 A29 2.08825 -0.00001 0.00000 -0.00015 -0.00015 2.08810 A30 2.00202 -0.00001 0.00000 -0.00037 -0.00037 2.00165 D1 1.13132 -0.00004 0.00000 -0.00117 -0.00117 1.13015 D2 -1.63946 0.00002 0.00000 0.00145 0.00145 -1.63800 D3 3.07162 0.00003 0.00000 0.00033 0.00033 3.07194 D4 0.30085 0.00008 0.00000 0.00295 0.00295 0.30379 D5 -0.59954 -0.00005 0.00000 -0.00146 -0.00146 -0.60100 D6 2.91288 0.00001 0.00000 0.00116 0.00116 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09689 0.00001 0.00000 0.00020 0.00020 -2.09669 D9 2.17029 0.00001 0.00000 0.00041 0.00041 2.17070 D10 -2.17029 -0.00001 0.00000 -0.00041 -0.00041 -2.17070 D11 2.01601 0.00000 0.00000 -0.00021 -0.00021 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09689 -0.00001 0.00000 -0.00020 -0.00020 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01601 0.00000 0.00000 0.00021 0.00021 -2.01580 D16 -1.13118 0.00004 0.00000 0.00103 0.00103 -1.13015 D17 -3.07244 0.00002 0.00000 0.00050 0.00050 -3.07194 D18 0.59874 0.00004 0.00000 0.00225 0.00225 0.60100 D19 1.63957 -0.00001 0.00000 -0.00157 -0.00157 1.63800 D20 -0.30169 -0.00004 0.00000 -0.00210 -0.00210 -0.30379 D21 -2.91369 -0.00002 0.00000 -0.00035 -0.00035 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09642 0.00001 0.00000 0.00027 0.00027 2.09669 D24 -2.17096 0.00001 0.00000 0.00026 0.00026 -2.17070 D25 2.17096 -0.00001 0.00000 -0.00026 -0.00026 2.17070 D26 -2.01580 0.00000 0.00000 0.00001 0.00001 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09642 -0.00001 0.00000 -0.00027 -0.00027 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 0.00000 0.00000 -0.00001 -0.00001 2.01580 D31 1.13118 -0.00004 0.00000 -0.00103 -0.00103 1.13015 D32 -1.63957 0.00001 0.00000 0.00157 0.00157 -1.63800 D33 -0.59874 -0.00004 0.00000 -0.00225 -0.00225 -0.60100 D34 2.91369 0.00002 0.00000 0.00035 0.00035 2.91404 D35 3.07244 -0.00002 0.00000 -0.00050 -0.00050 3.07194 D36 0.30169 0.00004 0.00000 0.00210 0.00210 0.30379 D37 -1.13132 0.00004 0.00000 0.00117 0.00117 -1.13015 D38 0.59954 0.00005 0.00000 0.00146 0.00146 0.60100 D39 -3.07162 -0.00003 0.00000 -0.00033 -0.00033 -3.07194 D40 1.63946 -0.00002 0.00000 -0.00145 -0.00145 1.63800 D41 -2.91288 -0.00001 0.00000 -0.00116 -0.00116 -2.91404 D42 -0.30085 -0.00008 0.00000 -0.00295 -0.00295 -0.30379 Item Value Threshold Converged? 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024014,0.00000461,0.00003017,0.00003068,0.00004259,0.00000682,0.000003 60,-0.00025343,0.00014883,0.00004481,0.00022777,-0.00013475,-0.0000164 9,0.00004263,-0.00005869,-0.00005891,-0.00011342,0.00003530,0.00002876 ,0.00005156,-0.00006614,-0.00008891,-0.00001657,0.00001929,0.00002104, -0.00008535,0.00002000,0.00003237,0.00002947,-0.00000902,-0.00001180,0 .00002929,-0.00000870,-0.00000133,0.00001849,0.00000584,-0.00000531,-0 .00000132,0.00001802,0.00000881,-0.00000843,0.00001450,0.00002557|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 19:24:44 2013.