Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4836. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,tight) freq hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,7=10,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,7=10,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,18=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 -0.84397 -2.50225 -1.13227 C -1.07681 -1.43018 -0.40516 C -0.04554 -0.49254 -0.98313 C 1.0338 -0.12097 0.06959 C 0.76624 -0.7957 1.39244 C 1.81569 -1.58695 1.46181 H -1.39518 -3.41259 -0.99231 H -1.77213 -1.2374 0.3943 H -0.07434 -0.65238 2.05022 H 2.56903 -1.59756 0.6955 H 1.96801 -2.2551 2.28795 H -0.09324 -2.51343 -1.90113 H -0.52345 0.42211 -1.31997 H 0.43187 -0.95126 -1.84241 H 2.01233 -0.40716 -0.30094 H 1.03085 0.9572 0.19603 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0338 -0.12097 0.06959 C 0.76624 -0.7957 1.39244 C 1.81569 -1.58695 1.46181 C -0.84397 -2.50225 -1.13227 C -1.07681 -1.43018 -0.40516 C -0.04554 -0.49254 -0.98313 H 1.03085 0.9572 0.19603 H -0.07434 -0.65238 2.05022 H -1.77213 -1.2374 0.3943 H 0.43187 -0.95126 -1.84241 H -0.52345 0.42211 -1.31997 H 2.01233 -0.40716 -0.30094 H 1.96801 -2.2551 2.28795 H 2.56903 -1.59756 0.6955 H -0.09324 -2.51343 -1.90113 H -1.39518 -3.41259 -0.99231 Iteration 1 RMS(Cart)= 0.15294000 RMS(Int)= 0.92757808 Iteration 2 RMS(Cart)= 0.07632182 RMS(Int)= 0.91387839 Iteration 3 RMS(Cart)= 0.06458017 RMS(Int)= 0.90587550 Iteration 4 RMS(Cart)= 0.05924115 RMS(Int)= 0.90253418 Iteration 5 RMS(Cart)= 0.05017032 RMS(Int)= 0.90306632 Iteration 6 RMS(Cart)= 0.04138900 RMS(Int)= 0.90623635 Iteration 7 RMS(Cart)= 0.03500744 RMS(Int)= 0.91063811 Iteration 8 RMS(Cart)= 0.03084024 RMS(Int)= 0.91446935 Iteration 9 RMS(Cart)= 0.00337862 RMS(Int)= 0.91628138 Iteration 10 RMS(Cart)= 0.00180942 RMS(Int)= 0.91698030 Iteration 11 RMS(Cart)= 0.00083521 RMS(Int)= 0.91725489 Iteration 12 RMS(Cart)= 0.00043475 RMS(Int)= 0.91736897 Iteration 13 RMS(Cart)= 0.00024707 RMS(Int)= 0.91742006 Iteration 14 RMS(Cart)= 0.00014752 RMS(Int)= 0.91744489 Iteration 15 RMS(Cart)= 0.00009006 RMS(Int)= 0.91745791 Iteration 16 RMS(Cart)= 0.00005554 RMS(Int)= 0.91746517 Iteration 17 RMS(Cart)= 0.00003441 RMS(Int)= 0.91746938 Iteration 18 RMS(Cart)= 0.00002137 RMS(Int)= 0.91747191 Iteration 19 RMS(Cart)= 0.00001329 RMS(Int)= 0.91747344 Iteration 20 RMS(Cart)= 0.00000827 RMS(Int)= 0.91747438 Iteration 21 RMS(Cart)= 0.00000515 RMS(Int)= 0.91747497 Iteration 22 RMS(Cart)= 0.00000320 RMS(Int)= 0.91747533 Iteration 23 RMS(Cart)= 0.00000200 RMS(Int)= 0.91747555 Iteration 24 RMS(Cart)= 0.00000124 RMS(Int)= 0.91747569 Iteration 25 RMS(Cart)= 0.00000077 RMS(Int)= 0.91747578 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.91747583 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.91747587 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91747589 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91747590 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91747591 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91747591 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91747592 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91747592 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91747592 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6673 0.1821 0.1802 0.9893 2 7.2307 5.1164 -2.1482 -2.1143 0.9843 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0096 0.0096 5 2.8514 2.6708 -0.1821 -0.1806 0.9917 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 5.0488 2.1482 2.1143 0.9843 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6708 -0.1821 -0.1806 0.9919 11 2.0499 2.0403 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6674 0.1821 0.1802 0.9896 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1080 1.5138 0.4177 0.4058 0.9714 18 2.1270 2.0653 -0.1038 -0.0617 0.5939 19 2.1262 2.1334 -0.1035 0.0072 -0.0692 20 2.0617 1.8857 -0.0854 -0.1760 2.0612 21 1.5727 1.6322 0.1684 0.0595 0.3531 22 2.0300 2.0292 -0.0750 -0.0008 0.0100 23 1.7453 1.7459 0.0000 0.0006 24 2.3052 2.2708 -0.0364 -0.0344 0.9448 25 2.2324 2.2664 0.0364 0.0340 0.9342 26 1.9434 1.5267 -0.4176 -0.4167 0.9980 27 1.9194 2.0282 0.1038 0.1088 1.0483 28 1.9192 2.0974 0.1035 0.1782 1.7217 29 1.8910 2.0576 0.0854 0.1666 1.9501 30 1.9095 1.8121 -0.1686 -0.0975 0.5781 31 1.8800 1.9080 0.0750 0.0280 0.3734 32 1.9435 1.5266 -0.4177 -0.4169 0.9981 33 1.9096 1.8123 -0.1684 -0.0972 0.5773 34 1.8910 2.0575 0.0854 0.1665 1.9506 35 1.9192 2.0974 0.1035 0.1781 1.7212 36 1.9193 2.0282 0.1038 0.1089 1.0488 37 1.8800 1.9080 0.0750 0.0280 0.3732 38 1.7453 1.7459 0.0000 0.0006 39 2.2324 2.2664 0.0364 0.0340 0.9341 40 2.3053 2.2709 -0.0364 -0.0344 0.9446 41 1.1083 1.5140 0.4176 0.4057 0.9715 42 1.5723 1.6319 0.1686 0.0596 0.3537 43 2.0618 1.8858 -0.0854 -0.1760 2.0607 44 2.1262 2.1334 -0.1035 0.0072 -0.0697 45 2.1270 2.0653 -0.1038 -0.0617 0.5942 46 2.0300 2.0292 -0.0750 -0.0008 0.0101 47 1.2396 1.6258 0.3809 0.3861 1.0137 48 -1.8796 -1.5073 0.3799 0.3723 0.9800 49 3.1258 -2.7591 -2.6557 -5.8849 2.2160 50 0.0066 0.3910 0.4849 0.3844 0.7928 51 -0.0191 0.0183 -0.0495 0.0373 -0.7533 52 -3.1383 -3.1148 3.0911 0.0235 0.0076 53 -0.0001 0.0000 0.0000 0.0001 54 -2.2001 -2.1316 0.0374 0.0685 1.8290 55 1.9848 2.0730 0.0641 0.0882 1.3769 56 -1.9849 -2.0731 -0.0640 -0.0881 1.3773 57 2.0983 2.0786 -0.0266 -0.0197 0.7406 58 0.0000 0.0000 0.0000 0.0000 59 2.1997 2.1314 -0.0372 -0.0683 1.8332 60 -0.0003 -0.0001 0.0002 0.0002 61 -2.0986 -2.0787 0.0268 0.0199 0.7429 62 -2.0019 -1.6365 0.3812 0.3653 0.9584 63 2.1851 2.5521 -2.6555 0.3670 -0.1382 64 0.1177 0.1880 -0.0495 0.0703 -1.4217 65 1.1187 1.4966 0.3809 0.3779 0.9921 66 -0.9776 -0.5980 0.4857 0.3795 0.7813 67 -3.0450 -2.9621 3.0918 0.0828 0.0268 68 0.0000 -0.0001 0.0000 -0.0001 69 2.1252 2.1027 0.0372 -0.0225 -0.6047 70 -2.1129 -2.0678 0.0640 0.0451 0.7056 71 2.1129 2.0677 -0.0641 -0.0452 0.7057 72 -2.0450 -2.1127 -0.0268 -0.0677 2.5274 73 0.0000 0.0000 0.0000 0.0000 74 -2.1252 -2.1029 -0.0374 0.0223 -0.5958 75 0.0000 -0.0001 -0.0002 -0.0002 76 2.0451 2.1126 0.0266 0.0675 2.5393 77 2.0014 1.6364 -0.3809 -0.3650 0.9583 78 -1.1198 -1.4967 -0.3799 -0.3769 0.9920 79 -0.1181 -0.1883 0.0495 -0.0702 -1.4166 80 3.0438 2.9618 -3.0911 -0.0820 0.0265 81 -2.1855 -2.5524 2.6557 -0.3668 -0.1381 82 0.9764 0.5977 -0.4849 -0.3787 0.7810 83 -1.2395 -1.6259 -0.3812 -0.3863 1.0136 84 0.0188 -0.0186 0.0495 -0.0374 -0.7554 85 -3.1260 2.7588 2.6555 5.8848 2.2161 86 1.8804 1.5072 -0.3809 -0.3732 0.9800 87 3.1387 3.1144 -3.0918 -0.0243 0.0078 88 -0.0061 -0.3913 -0.4857 -0.3853 0.7931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.7075 3.8263 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4133 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.6717 1.5528 3.8263 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4133 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4115 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 86.7341 63.4859 111.352 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.3338 121.8667 109.9698 estimate D2E/DX2 ! ! A3 A(2,1,12) 122.2338 121.8236 109.9647 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.0452 118.1268 108.3447 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.5188 90.1114 109.4092 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.2663 116.3095 107.7138 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.033 100.0 100.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 130.1073 132.0784 127.906 estimate D2E/DX2 ! ! A9 A(3,2,8) 129.8577 127.9083 132.0815 estimate D2E/DX2 ! ! A10 A(2,3,4) 87.4747 111.351 63.5021 estimate D2E/DX2 ! ! A11 A(2,3,13) 116.2059 109.9708 121.8666 estimate D2E/DX2 ! ! A12 A(2,3,14) 120.1739 109.9647 121.8239 estimate D2E/DX2 ! ! A13 A(4,3,13) 117.89 108.3458 118.134 estimate D2E/DX2 ! ! A14 A(4,3,14) 103.823 109.4082 90.0842 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.3185 107.7137 116.3092 estimate D2E/DX2 ! ! A16 A(3,4,5) 87.4649 111.352 63.4859 estimate D2E/DX2 ! ! A17 A(3,4,15) 103.8389 109.4092 90.1114 estimate D2E/DX2 ! ! A18 A(3,4,16) 117.8851 108.3447 118.1268 estimate D2E/DX2 ! ! A19 A(5,4,15) 120.1706 109.9647 121.8236 estimate D2E/DX2 ! ! A20 A(5,4,16) 116.2087 109.9698 121.8667 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3177 107.7138 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 100.0326 100.0 100.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 129.8548 127.906 132.0784 estimate D2E/DX2 ! ! A24 A(6,5,9) 130.1106 132.0815 127.9083 estimate D2E/DX2 ! ! A25 A(1,6,5) 86.7448 63.5021 111.351 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.5014 90.0842 109.4082 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.0487 118.134 108.3458 estimate D2E/DX2 ! ! A28 A(5,6,10) 122.2373 121.8239 109.9647 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.3321 121.8666 109.9708 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.266 116.3092 107.7137 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 93.1491 71.0264 114.6734 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -86.3625 -107.693 -64.1598 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.0831 179.0979 -125.2207 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.4053 0.3785 55.9461 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.0461 -1.0918 -6.7683 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -178.4655 -179.8112 174.3985 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0026 -0.0057 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -122.1303 -126.0545 -121.7634 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.7753 113.7212 121.0625 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.7783 -113.729 -121.0611 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.094 120.2221 117.1755 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0004 -0.0021 0.0014 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 122.1207 126.0319 121.7648 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.007 -0.0169 0.0013 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.1014 -120.2411 -117.1727 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -93.7667 -114.6983 -71.019 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.2223 125.1945 -179.1072 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 10.7698 6.7415 1.0747 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 85.7466 64.097 107.7406 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.2643 -56.0102 -0.3476 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -169.7168 -174.4632 179.8343 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.003 0.0 -0.0057 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.4747 121.7648 126.0319 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.4743 -121.0611 -113.729 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.4721 121.0625 113.7212 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.0502 -117.1727 -120.2411 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0007 0.0014 -0.0021 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.485 -121.7634 -126.0545 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0074 0.0013 -0.0169 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 121.0436 117.1755 120.2221 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 93.7598 114.6734 71.0264 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -85.7523 -64.1598 -107.693 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.789 -6.7683 -1.0918 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 169.6988 174.3985 -179.8112 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.2396 -125.2207 179.0979 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.2482 55.9461 0.3785 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -93.1547 -71.019 -114.6983 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.0657 1.0747 6.7415 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 158.0678 -179.1072 125.1945 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 86.3556 107.7406 64.097 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 178.4446 179.8343 -174.4632 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.4218 -0.3476 -56.0102 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 -0.410491 -2.539611 -0.738335 2 6 0 -1.037499 -1.319054 -0.407546 3 6 0 -0.464149 -0.474805 -1.385278 4 6 0 1.393045 0.164363 0.425860 5 6 0 0.732918 -0.709676 1.319015 6 6 0 1.471515 -1.891873 1.097116 7 1 0 -0.881211 -3.458953 -0.424488 8 1 0 -1.744481 -1.091253 0.372239 9 1 0 -0.101529 -0.525627 1.974458 10 1 0 2.279729 -1.940519 0.382838 11 1 0 1.465714 -2.651176 1.864367 12 1 0 0.305788 -2.619758 -1.542251 13 1 0 -1.095379 0.315754 -1.761864 14 1 0 0.104720 -0.896553 -2.200314 15 1 0 2.320698 -0.133982 -0.039128 16 1 0 1.463757 1.196553 0.733837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411495 0.000000 3 C 2.164449 1.413310 0.000000 4 C 3.452472 2.966924 2.671690 0.000000 5 C 2.981398 2.546906 2.966704 1.413308 0.000000 6 C 2.707469 2.981155 3.452124 2.164451 1.411508 7 H 1.079475 2.145665 3.162625 4.361622 3.633695 8 H 2.260672 1.076931 2.260116 3.379870 2.679457 9 H 3.392761 2.679461 3.379630 2.260087 1.076931 10 H 2.975437 3.466255 3.578186 2.284422 2.187241 11 H 3.210397 3.633486 4.361326 3.162569 2.145652 12 H 1.079705 2.187192 2.284353 3.578675 3.466655 13 H 3.109629 2.123705 1.079468 3.316822 3.726391 14 H 2.258864 2.167300 1.079707 3.111610 3.579837 15 H 3.706121 3.580170 3.111857 1.079705 2.167261 16 H 4.431592 3.726568 3.316761 1.079475 2.123739 6 7 8 9 10 6 C 0.000000 7 H 3.210349 0.000000 8 H 3.392502 2.643106 0.000000 9 H 2.260714 3.868752 2.363542 0.000000 10 H 1.079707 3.598466 4.112861 3.194614 0.000000 11 H 1.079468 3.376303 3.868483 2.643167 1.833735 12 H 2.975734 1.833742 3.194558 4.113215 2.839679 13 H 4.431289 4.010343 2.637308 3.956736 4.591499 14 H 3.705649 3.269788 3.174190 4.196290 3.534572 15 H 2.258836 4.632079 4.196578 3.174129 1.855615 16 H 3.109728 5.339880 3.956968 2.637264 3.260403 11 12 13 14 15 11 H 0.000000 12 H 3.598815 0.000000 13 H 5.339609 3.260173 0.000000 14 H 4.631700 1.855508 1.761296 0.000000 15 H 3.269642 3.535297 3.852228 3.187915 0.000000 16 H 4.010377 4.591916 3.681508 3.851923 1.761291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353982 1.077576 -0.261610 2 6 0 1.273444 -0.003256 0.642621 3 6 0 1.335600 -1.086795 -0.262656 4 6 0 -1.336090 -1.086466 -0.262709 5 6 0 -1.273462 -0.003000 0.642618 6 6 0 -1.353487 1.077915 -0.261581 7 1 0 1.688492 2.033746 0.111361 8 1 0 1.181759 -0.004762 1.715641 9 1 0 -1.181783 -0.004651 1.715638 10 1 0 -1.419458 0.931933 -1.329338 11 1 0 -1.687811 2.034140 0.111394 12 1 0 1.420221 0.931451 -1.329329 13 1 0 1.840432 -1.973657 0.089297 14 1 0 1.593609 -0.915656 -1.297021 15 1 0 -1.594306 -0.915143 -1.296989 16 1 0 -1.841076 -1.973246 0.089253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9569101 2.8647019 2.2347415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 221.5286687112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724123. 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) = -231.446077307 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0026 ********************************************************************** 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 -- -11.18058 -11.17932 -11.17234 -11.17151 -11.16890 Alpha occ. eigenvalues -- -11.16818 -1.08940 -1.06086 -0.88432 -0.86189 Alpha occ. eigenvalues -- -0.78579 -0.75641 -0.65044 -0.63525 -0.57737 Alpha occ. eigenvalues -- -0.56071 -0.56015 -0.54042 -0.47818 -0.46429 Alpha occ. eigenvalues -- -0.45930 -0.31482 -0.22275 Alpha virt. eigenvalues -- 0.09382 0.13824 0.25585 0.27451 0.29224 Alpha virt. eigenvalues -- 0.30658 0.33551 0.33947 0.35087 0.36830 Alpha virt. eigenvalues -- 0.39943 0.41043 0.42537 0.49047 0.54016 Alpha virt. eigenvalues -- 0.54283 0.58422 0.86428 0.87496 0.97857 Alpha virt. eigenvalues -- 0.98251 0.98774 1.00596 1.02624 1.03596 Alpha virt. eigenvalues -- 1.08936 1.11828 1.12777 1.13433 1.17240 Alpha virt. eigenvalues -- 1.22441 1.23327 1.24654 1.29382 1.31486 Alpha virt. eigenvalues -- 1.34359 1.34810 1.36126 1.38109 1.41357 Alpha virt. eigenvalues -- 1.42065 1.44148 1.45364 1.62182 1.62962 Alpha virt. eigenvalues -- 1.71000 1.82171 1.90342 1.99114 2.48364 Alpha virt. eigenvalues -- 2.63754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347883 0.439936 -0.209151 -0.006132 -0.015315 0.047119 2 C 0.439936 5.416216 0.390595 -0.020024 -0.103873 -0.015327 3 C -0.209151 0.390595 5.355396 0.088642 -0.020040 -0.006139 4 C -0.006132 -0.020024 0.088642 5.355360 0.390600 -0.209155 5 C -0.015315 -0.103873 -0.020040 0.390600 5.416205 0.439942 6 C 0.047119 -0.015327 -0.006139 -0.209155 0.439942 5.347918 7 H 0.382319 -0.051582 0.006981 -0.000047 -0.000078 0.000406 8 H -0.019975 0.401752 -0.019874 0.000251 -0.001579 -0.000049 9 H -0.000050 -0.001579 0.000252 -0.019880 0.401752 -0.019971 10 H -0.002332 0.000307 0.000428 -0.012666 -0.049455 0.411889 11 H 0.000404 -0.000078 -0.000047 0.006981 -0.051588 0.382322 12 H 0.411891 -0.049460 -0.012667 0.000427 0.000307 -0.002330 13 H 0.007067 -0.054563 0.380599 -0.000156 -0.000116 -0.000024 14 H -0.012540 -0.054319 0.411813 -0.001601 0.000347 0.000241 15 H 0.000241 0.000347 -0.001600 0.411808 -0.054321 -0.012541 16 H -0.000024 -0.000116 -0.000155 0.380599 -0.054551 0.007067 7 8 9 10 11 12 1 C 0.382319 -0.019975 -0.000050 -0.002332 0.000404 0.411891 2 C -0.051582 0.401752 -0.001579 0.000307 -0.000078 -0.049460 3 C 0.006981 -0.019874 0.000252 0.000428 -0.000047 -0.012667 4 C -0.000047 0.000251 -0.019880 -0.012666 0.006981 0.000427 5 C -0.000078 -0.001579 0.401752 -0.049455 -0.051588 0.000307 6 C 0.000406 -0.000049 -0.019971 0.411889 0.382322 -0.002330 7 H 0.495725 -0.000817 0.000003 -0.000034 0.000067 -0.025904 8 H -0.000817 0.400021 0.000835 0.000010 0.000003 0.000808 9 H 0.000003 0.000835 0.400026 0.000808 -0.000818 0.000010 10 H -0.000034 0.000010 0.000808 0.463121 -0.025905 0.000282 11 H 0.000067 0.000003 -0.000818 -0.025905 0.495737 -0.000034 12 H -0.025904 0.000808 0.000010 0.000282 -0.000034 0.463125 13 H -0.000201 -0.001578 0.000006 0.000001 0.000000 0.000611 14 H 0.000676 0.001050 0.000006 -0.000003 0.000001 -0.003509 15 H 0.000001 0.000006 0.001050 -0.003508 0.000676 -0.000003 16 H 0.000000 0.000006 -0.001578 0.000611 -0.000201 0.000001 13 14 15 16 1 C 0.007067 -0.012540 0.000241 -0.000024 2 C -0.054563 -0.054319 0.000347 -0.000116 3 C 0.380599 0.411813 -0.001600 -0.000155 4 C -0.000156 -0.001601 0.411808 0.380599 5 C -0.000116 0.000347 -0.054321 -0.054551 6 C -0.000024 0.000241 -0.012541 0.007067 7 H -0.000201 0.000676 0.000001 0.000000 8 H -0.001578 0.001050 0.000006 0.000006 9 H 0.000006 0.000006 0.001050 -0.001578 10 H 0.000001 -0.000003 -0.003508 0.000611 11 H 0.000000 0.000001 0.000676 -0.000201 12 H 0.000611 -0.003509 -0.000003 0.000001 13 H 0.521657 -0.037292 -0.000012 0.000017 14 H -0.037292 0.492501 0.000077 -0.000012 15 H -0.000012 0.000077 0.492499 -0.037293 16 H 0.000017 -0.000012 -0.037293 0.521640 Mulliken charges: 1 1 C -0.371341 2 C -0.298233 3 C -0.365033 4 C -0.365007 5 C -0.298236 6 C -0.371368 7 H 0.192486 8 H 0.239131 9 H 0.239128 10 H 0.216445 11 H 0.192481 12 H 0.216445 13 H 0.183983 14 H 0.202563 15 H 0.202572 16 H 0.183987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037589 2 C -0.059103 3 C 0.021512 4 C 0.021552 5 C -0.059108 6 C 0.037557 Electronic spatial extent (au): = 636.8230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4773 Z= 0.3944 Tot= 0.6192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7107 YY= -41.0087 ZZ= -33.8787 XY= 0.0008 XZ= -0.0002 YZ= -0.3232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1780 YY= -2.4760 ZZ= 4.6540 XY= 0.0008 XZ= -0.0002 YZ= -0.3232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 3.5283 ZZZ= 2.4143 XYY= 0.0010 XXY= -1.8519 XXZ= -2.8421 XZZ= 0.0005 YZZ= 0.6069 YYZ= 1.0103 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -525.9199 YYYY= -279.5130 ZZZZ= -103.0454 XXXY= 0.0153 XXXZ= 0.0002 YYYX= -0.0023 YYYZ= 0.0278 ZZZX= -0.0009 ZZZY= -1.1529 XXYY= -114.6368 XXZZ= -92.6823 YYZZ= -67.7744 XXYZ= 0.7815 YYXZ= -0.0004 ZZXY= -0.0002 N-N= 2.215286687112D+02 E-N=-9.808982393170D+02 KE= 2.308351237756D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043836117 -0.017448512 0.060752586 2 6 0.064039585 -0.050803019 -0.103285069 3 6 -0.036900073 0.054748806 0.017530647 4 6 -0.035979447 0.055062958 0.018450252 5 6 0.116392628 -0.032785157 -0.052234429 6 6 -0.052926439 -0.020578390 0.051887360 7 1 0.013300266 -0.003250149 0.008131985 8 1 0.004287176 -0.003986942 -0.010976712 9 1 0.011816453 -0.001402476 -0.003631448 10 1 -0.009951451 0.000247523 0.008820739 11 1 -0.006144091 -0.009948099 -0.010822737 12 1 -0.008716888 0.000658235 0.010024287 13 1 0.012669612 0.018414454 0.011063741 14 1 0.002303660 0.004132327 0.013723989 15 1 -0.014233581 -0.001556099 -0.002418564 16 1 -0.016121292 0.008494541 -0.017016625 ------------------------------------------------------------------- Cartesian Forces: Max 0.116392628 RMS 0.034971276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147456449 RMS 0.028577760 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 --- 0.00604 0.01761 0.01925 0.01925 0.02715 Eigenvalues --- 0.04234 0.04312 0.04317 0.04493 0.05231 Eigenvalues --- 0.05552 0.05650 0.05835 0.06438 0.06783 Eigenvalues --- 0.06869 0.07526 0.07772 0.08302 0.08412 Eigenvalues --- 0.08471 0.10804 0.12496 0.13669 0.14415 Eigenvalues --- 0.15994 0.15999 0.21995 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36059 0.36368 0.36368 0.40228 0.40700 Eigenvalues --- 0.43133 0.436621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D15 D26 1 0.23302 0.22959 0.22331 0.22331 0.22287 D30 D12 D23 D28 D13 1 0.22286 0.21703 0.21586 0.21585 0.21328 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05050 -0.05050 0.00829 0.04312 2 R2 -0.59847 0.59847 0.00000 0.01761 3 R3 0.00316 -0.00316 0.00194 0.01925 4 R4 0.00263 -0.00263 -0.00085 0.01925 5 R5 -0.05040 0.05040 -0.00360 0.02715 6 R6 0.00000 0.00000 0.00002 0.04234 7 R7 0.59847 -0.59847 0.00000 0.00604 8 R8 -0.00316 0.00316 0.00001 0.04317 9 R9 -0.00263 0.00263 -0.01161 0.04493 10 R10 -0.05040 0.05040 0.00361 0.05231 11 R11 -0.00263 0.00263 -0.00003 0.05552 12 R12 -0.00316 0.00316 -0.00003 0.05650 13 R13 0.05051 -0.05051 0.01738 0.05835 14 R14 0.00000 0.00000 0.00540 0.06438 15 R15 0.00263 -0.00263 0.00187 0.06783 16 R16 0.00316 -0.00316 0.00002 0.06869 17 A1 0.11332 -0.11332 0.00002 0.07526 18 A2 -0.01769 0.01769 -0.00662 0.07772 19 A3 -0.01560 0.01560 -0.00656 0.08302 20 A4 -0.02151 0.02151 0.00001 0.08412 21 A5 0.03340 -0.03340 0.01501 0.08471 22 A6 -0.01217 0.01217 0.00000 0.10804 23 A7 0.00028 -0.00028 -0.01029 0.12496 24 A8 -0.00998 0.00998 0.00000 0.13669 25 A9 0.00970 -0.00970 0.00001 0.14415 26 A10 -0.11311 0.11311 0.00065 0.15994 27 A11 0.03614 -0.03614 0.00000 0.15999 28 A12 0.03879 -0.03879 0.12889 0.21995 29 A13 0.01917 -0.01917 0.00133 0.36029 30 A14 -0.03808 0.03808 -0.00851 0.36030 31 A15 0.02294 -0.02294 -0.00020 0.36030 32 A16 -0.11314 0.11314 -0.00850 0.36030 33 A17 -0.03802 0.03802 -0.00135 0.36057 34 A18 0.01915 -0.01915 0.00055 0.36058 35 A19 0.03878 -0.03878 0.00041 0.36058 36 A20 0.03615 -0.03615 0.00055 0.36059 37 A21 0.02294 -0.02294 0.00000 0.36368 38 A22 0.00028 -0.00028 -0.00821 0.36368 39 A23 0.00970 -0.00970 0.00001 0.40228 40 A24 -0.00997 0.00997 0.00000 0.40700 41 A25 0.11328 -0.11328 0.01146 0.43133 42 A26 0.03346 -0.03346 -0.00841 0.43662 43 A27 -0.02153 0.02153 0.000001000.00000 44 A28 -0.01560 0.01560 0.000001000.00000 45 A29 -0.01769 0.01769 0.000001000.00000 46 A30 -0.01216 0.01216 0.000001000.00000 47 D1 0.09468 -0.09468 0.000001000.00000 48 D2 0.09436 -0.09436 0.000001000.00000 49 D3 0.13026 -0.13026 0.000001000.00000 50 D4 0.12994 -0.12994 0.000001000.00000 51 D5 -0.01662 0.01662 0.000001000.00000 52 D6 -0.01694 0.01694 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 0.01247 -0.01247 0.000001000.00000 55 D9 0.01742 -0.01742 0.000001000.00000 56 D10 -0.01739 0.01739 0.000001000.00000 57 D11 -0.00494 0.00494 0.000001000.00000 58 D12 0.00001 -0.00001 0.000001000.00000 59 D13 -0.01241 0.01241 0.000001000.00000 60 D14 0.00004 -0.00004 0.000001000.00000 61 D15 0.00499 -0.00499 0.000001000.00000 62 D16 0.09487 -0.09487 0.000001000.00000 63 D17 0.12602 -0.12602 0.000001000.00000 64 D18 -0.01192 0.01192 0.000001000.00000 65 D19 0.09506 -0.09506 0.000001000.00000 66 D20 0.12620 -0.12620 0.000001000.00000 67 D21 -0.01174 0.01174 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 0.00714 -0.00714 0.000001000.00000 70 D24 0.01907 -0.01907 0.000001000.00000 71 D25 -0.01909 0.01909 0.000001000.00000 72 D26 -0.01194 0.01194 0.000001000.00000 73 D27 -0.00001 0.00001 0.000001000.00000 74 D28 -0.00719 0.00719 0.000001000.00000 75 D29 -0.00004 0.00004 0.000001000.00000 76 D30 0.01188 -0.01188 0.000001000.00000 77 D31 -0.09479 0.09479 0.000001000.00000 78 D32 -0.09479 0.09479 0.000001000.00000 79 D33 0.01194 -0.01194 0.000001000.00000 80 D34 0.01195 -0.01195 0.000001000.00000 81 D35 -0.12598 0.12598 0.000001000.00000 82 D36 -0.12597 0.12597 0.000001000.00000 83 D37 -0.09476 0.09476 0.000001000.00000 84 D38 0.01659 -0.01659 0.000001000.00000 85 D39 -0.13030 0.13030 0.000001000.00000 86 D40 -0.09462 0.09462 0.000001000.00000 87 D41 0.01673 -0.01673 0.000001000.00000 88 D42 -0.13017 0.13017 0.000001000.00000 RFO step: Lambda0=4.466286540D-02 Lambda=-6.58799182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.062 Iteration 1 RMS(Cart)= 0.03704494 RMS(Int)= 0.00069561 Iteration 2 RMS(Cart)= 0.00106980 RMS(Int)= 0.00026882 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00026882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66734 -0.01867 0.00000 0.01582 0.01583 2.68317 R2 5.11638 0.00116 0.00000 -0.20207 -0.20246 4.91392 R3 2.03991 -0.00067 0.00000 0.00101 0.00101 2.04093 R4 2.04035 -0.01330 0.00000 -0.00009 -0.00009 2.04026 R5 2.67077 0.00851 0.00000 -0.01641 -0.01644 2.65433 R6 2.03511 -0.01161 0.00000 -0.00084 -0.00084 2.03426 R7 5.04876 -0.01144 0.00000 0.19864 0.19902 5.24778 R8 2.03990 0.00222 0.00000 -0.00090 -0.00090 2.03900 R9 2.04035 -0.01076 0.00000 -0.00167 -0.00167 2.03868 R10 2.67076 0.00849 0.00000 -0.01641 -0.01644 2.65432 R11 2.04035 -0.01076 0.00000 -0.00167 -0.00167 2.03868 R12 2.03991 0.00221 0.00000 -0.00090 -0.00090 2.03901 R13 2.66736 -0.01866 0.00000 0.01582 0.01583 2.68319 R14 2.03511 -0.01161 0.00000 -0.00084 -0.00084 2.03426 R15 2.04035 -0.01330 0.00000 -0.00009 -0.00009 2.04026 R16 2.03990 -0.00066 0.00000 0.00101 0.00101 2.04091 A1 1.51380 0.01449 0.00000 0.04062 0.04068 1.55448 A2 2.06531 0.00303 0.00000 -0.00503 -0.00523 2.06008 A3 2.13338 -0.00233 0.00000 -0.00566 -0.00636 2.12703 A4 1.88574 -0.00979 0.00000 -0.00930 -0.00902 1.87672 A5 1.63221 -0.00922 0.00000 0.00998 0.00983 1.64204 A6 2.02923 0.00068 0.00000 -0.00434 -0.00450 2.02472 A7 1.74590 0.14746 0.00000 0.01607 0.01602 1.76192 A8 2.27080 -0.07439 0.00000 -0.01144 -0.01141 2.25939 A9 2.26644 -0.07315 0.00000 -0.00465 -0.00463 2.26181 A10 1.52672 0.01737 0.00000 -0.03516 -0.03522 1.49150 A11 2.02818 0.00215 0.00000 0.01323 0.01297 2.04115 A12 2.09743 -0.00371 0.00000 0.01275 0.01205 2.10948 A13 2.05757 -0.01619 0.00000 0.00288 0.00275 2.06032 A14 1.81205 -0.01317 0.00000 -0.01501 -0.01449 1.79756 A15 1.90797 0.00917 0.00000 0.00892 0.00858 1.91655 A16 1.52655 0.01736 0.00000 -0.03517 -0.03523 1.49132 A17 1.81233 -0.01317 0.00000 -0.01499 -0.01447 1.79786 A18 2.05748 -0.01619 0.00000 0.00288 0.00275 2.06023 A19 2.09737 -0.00372 0.00000 0.01274 0.01205 2.10942 A20 2.02822 0.00215 0.00000 0.01323 0.01297 2.04120 A21 1.90795 0.00917 0.00000 0.00892 0.00858 1.91653 A22 1.74590 0.14745 0.00000 0.01606 0.01602 1.76191 A23 2.26639 -0.07314 0.00000 -0.00465 -0.00463 2.26176 A24 2.27086 -0.07439 0.00000 -0.01144 -0.01141 2.25945 A25 1.51398 0.01450 0.00000 0.04060 0.04067 1.55465 A26 1.63191 -0.00923 0.00000 0.01000 0.00985 1.64175 A27 1.88581 -0.00979 0.00000 -0.00931 -0.00903 1.87678 A28 2.13344 -0.00233 0.00000 -0.00566 -0.00636 2.12709 A29 2.06528 0.00303 0.00000 -0.00503 -0.00523 2.06005 A30 2.02922 0.00068 0.00000 -0.00434 -0.00450 2.02472 D1 1.62576 -0.01043 0.00000 0.02953 0.02900 1.65476 D2 -1.50731 -0.00095 0.00000 0.03161 0.03108 -1.47623 D3 -2.75907 -0.01327 0.00000 0.04062 0.04046 -2.71861 D4 0.39105 -0.00379 0.00000 0.04270 0.04254 0.43359 D5 0.01826 -0.00871 0.00000 -0.00800 -0.00804 0.01022 D6 -3.11481 0.00077 0.00000 -0.00593 -0.00596 -3.12077 D7 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -2.13158 0.00155 0.00000 0.00448 0.00415 -2.12743 D9 2.07302 0.00703 0.00000 0.00745 0.00733 2.08035 D10 -2.07307 -0.00702 0.00000 -0.00744 -0.00732 -2.08039 D11 2.07858 -0.00548 0.00000 -0.00296 -0.00318 2.07541 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.13141 -0.00154 0.00000 -0.00446 -0.00413 2.12728 D14 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00011 D15 -2.07871 0.00549 0.00000 0.00298 0.00320 -2.07552 D16 -1.63654 0.00963 0.00000 0.03408 0.03371 -1.60283 D17 2.55206 0.01813 0.00000 0.04680 0.04684 2.59891 D18 0.18797 0.00417 0.00000 -0.00273 -0.00304 0.18493 D19 1.49656 0.00017 0.00000 0.03197 0.03158 1.52814 D20 -0.59802 0.00867 0.00000 0.04469 0.04471 -0.55332 D21 -2.96212 -0.00529 0.00000 -0.00484 -0.00518 -2.96729 D22 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D23 2.10268 -0.00056 0.00000 0.00263 0.00294 2.10562 D24 -2.06777 -0.00869 0.00000 0.00435 0.00452 -2.06325 D25 2.06773 0.00869 0.00000 -0.00436 -0.00453 2.06320 D26 -2.11273 0.00813 0.00000 -0.00172 -0.00158 -2.11431 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.10286 0.00057 0.00000 -0.00265 -0.00296 -2.10582 D29 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D30 2.11261 -0.00812 0.00000 0.00170 0.00157 2.11418 D31 1.63642 -0.00962 0.00000 -0.03405 -0.03368 1.60274 D32 -1.49666 -0.00016 0.00000 -0.03187 -0.03148 -1.52814 D33 -0.18830 -0.00416 0.00000 0.00274 0.00305 -0.18525 D34 2.96180 0.00530 0.00000 0.00492 0.00525 2.96705 D35 -2.55236 -0.01812 0.00000 -0.04679 -0.04683 -2.59919 D36 0.59774 -0.00867 0.00000 -0.04461 -0.04463 0.55312 D37 -1.62586 0.01044 0.00000 -0.02956 -0.02902 -1.65488 D38 -0.01860 0.00872 0.00000 0.00800 0.00804 -0.01056 D39 2.75880 0.01328 0.00000 -0.04063 -0.04047 2.71833 D40 1.50719 0.00096 0.00000 -0.03169 -0.03117 1.47602 D41 3.11445 -0.00075 0.00000 0.00586 0.00589 3.12034 D42 -0.39133 0.00380 0.00000 -0.04277 -0.04262 -0.43395 Item Value Threshold Converged? Maximum Force 0.147456 0.000015 NO RMS Force 0.028578 0.000010 NO Maximum Displacement 0.088805 0.000060 NO RMS Displacement 0.037106 0.000040 NO Predicted change in Energy=-2.899882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371209 -2.535423 -0.701067 2 6 0 -1.035088 -1.312729 -0.417662 3 6 0 -0.504444 -0.482688 -1.418850 4 6 0 1.425971 0.181660 0.463677 5 6 0 0.740435 -0.701602 1.313858 6 6 0 1.436334 -1.913309 1.061743 7 1 0 -0.838664 -3.453690 -0.377497 8 1 0 -1.743370 -1.083134 0.359798 9 1 0 -0.092506 -0.514793 1.969704 10 1 0 2.252253 -1.966058 0.356647 11 1 0 1.421130 -2.675901 1.826355 12 1 0 0.338050 -2.624759 -1.510159 13 1 0 -1.142372 0.304052 -1.790750 14 1 0 0.077761 -0.894667 -2.228277 15 1 0 2.345543 -0.114304 -0.016583 16 1 0 1.493320 1.211175 0.779586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419871 0.000000 3 C 2.178689 1.404610 0.000000 4 C 3.459628 3.011108 2.777008 0.000000 5 C 2.942545 2.554235 3.010871 1.404607 0.000000 6 C 2.600334 2.942322 3.459283 2.178689 1.419884 7 H 1.080012 2.150328 3.165908 4.364851 3.595584 8 H 2.262168 1.076486 2.249236 3.413974 2.687951 9 H 3.360601 2.687876 3.413653 2.249208 1.076486 10 H 2.885392 3.439913 3.598910 2.303669 2.191049 11 H 3.101625 3.595394 4.364559 3.165844 2.150315 12 H 1.079658 2.191000 2.303607 3.599388 3.440279 13 H 3.137630 2.123879 1.078991 3.419622 3.767612 14 H 2.286050 2.165995 1.078824 3.197307 3.608758 15 H 3.702847 3.609120 3.197575 1.078822 2.165956 16 H 4.439121 3.767803 3.419555 1.078997 2.123912 6 7 8 9 10 6 C 0.000000 7 H 3.101581 0.000000 8 H 3.360422 2.642278 0.000000 9 H 2.262209 3.834478 2.374902 0.000000 10 H 1.079660 3.507960 4.092013 3.194686 0.000000 11 H 1.080004 3.250937 3.834287 2.642353 1.831580 12 H 2.885666 1.831586 3.194630 4.092283 2.753729 13 H 4.438821 4.026183 2.628753 3.989203 4.613913 14 H 3.702375 3.288437 3.170201 4.218571 3.543744 15 H 2.286015 4.628276 4.218946 3.170143 1.891295 16 H 3.137716 5.342093 3.989516 2.628725 3.293883 11 12 13 14 15 11 H 0.000000 12 H 3.508277 0.000000 13 H 5.341827 3.293679 0.000000 14 H 4.627902 1.891206 1.765527 0.000000 15 H 3.288273 3.544458 3.935511 3.262421 0.000000 16 H 4.026201 4.614323 3.791619 3.935177 1.765521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300409 1.089583 -0.252609 2 6 0 1.277119 -0.017427 0.636222 3 6 0 1.388253 -1.087286 -0.267094 4 6 0 -1.388755 -1.086931 -0.267131 5 6 0 -1.277116 -0.017168 0.636232 6 6 0 -1.299925 1.089897 -0.252563 7 1 0 1.625805 2.044126 0.133901 8 1 0 1.187495 -0.031680 1.708876 9 1 0 -1.187407 -0.031568 1.708877 10 1 0 -1.376504 0.961108 -1.321776 11 1 0 -1.625132 2.044494 0.133952 12 1 0 1.377225 0.960665 -1.321787 13 1 0 1.895483 -1.972700 0.083595 14 1 0 1.630841 -0.913373 -1.303803 15 1 0 -1.631581 -0.912821 -1.303749 16 1 0 -1.896136 -1.972260 0.083573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9305353 2.8649329 2.2237610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 221.2989547622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004720 -0.000004 0.000000 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723987. 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) = -231.454684521 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023298146 -0.021710539 0.068331429 2 6 0.062325521 -0.031519316 -0.107423479 3 6 -0.055158548 0.037333113 0.016075947 4 6 -0.029428116 0.046185229 0.041186733 5 6 0.113819481 -0.013797468 -0.057212250 6 6 -0.057959443 -0.033642786 0.034524515 7 1 0.012188484 -0.002031698 0.006947327 8 1 0.003992252 -0.003788794 -0.010366521 9 1 0.011166261 -0.001326594 -0.003367185 10 1 -0.008814737 0.001957928 0.009125261 11 1 -0.005469053 -0.008114941 -0.010265362 12 1 -0.009533909 0.001697688 0.008423307 13 1 0.013192761 0.019194548 0.011526734 14 1 0.003346381 0.003260034 0.013365558 15 1 -0.013570452 -0.002558416 -0.003146831 16 1 -0.016798737 0.008862012 -0.017725183 ------------------------------------------------------------------- Cartesian Forces: Max 0.113819481 RMS 0.034263451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137672145 RMS 0.026710776 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 --- -0.06463 0.00604 0.01763 0.01925 0.01925 Eigenvalues --- 0.02716 0.04239 0.04373 0.04512 0.05123 Eigenvalues --- 0.05416 0.05730 0.05926 0.06345 0.06785 Eigenvalues --- 0.06906 0.07466 0.07752 0.08242 0.08401 Eigenvalues --- 0.08422 0.10728 0.12423 0.13630 0.14554 Eigenvalues --- 0.15993 0.15999 0.22049 0.36023 0.36029 Eigenvalues --- 0.36030 0.36030 0.36055 0.36057 0.36058 Eigenvalues --- 0.36058 0.36367 0.36368 0.38686 0.40339 Eigenvalues --- 0.40595 0.436541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D39 1 0.59572 -0.59564 -0.13397 0.13375 -0.13359 D3 D17 D35 D20 D36 1 0.13354 0.13057 -0.13053 0.13020 -0.12997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04982 0.04982 0.01197 -0.06463 2 R2 -0.59564 -0.59564 0.00000 0.00604 3 R3 0.00314 0.00314 0.00000 0.01763 4 R4 0.00262 0.00262 -0.00081 0.01925 5 R5 -0.05043 -0.05043 0.00180 0.01925 6 R6 0.00002 0.00002 -0.00344 0.02716 7 R7 0.59572 0.59572 0.00001 0.04239 8 R8 -0.00314 -0.00314 0.00002 0.04373 9 R9 -0.00259 -0.00259 -0.01186 0.04512 10 R10 -0.05043 -0.05043 -0.00819 0.05123 11 R11 -0.00258 -0.00258 -0.00001 0.05416 12 R12 -0.00314 -0.00314 0.00000 0.05730 13 R13 0.04982 0.04982 0.01380 0.05926 14 R14 0.00002 0.00002 0.00692 0.06345 15 R15 0.00263 0.00263 -0.00019 0.06785 16 R16 0.00313 0.00313 0.00000 0.06906 17 A1 0.11290 0.11290 -0.00001 0.07466 18 A2 -0.01948 -0.01948 -0.00363 0.07752 19 A3 -0.02049 -0.02049 0.00873 0.08242 20 A4 -0.01633 -0.01633 0.00003 0.08401 21 A5 0.03754 0.03754 -0.01395 0.08422 22 A6 -0.01497 -0.01497 0.00000 0.10728 23 A7 -0.00158 -0.00158 -0.01014 0.12423 24 A8 -0.00902 -0.00902 0.00000 0.13630 25 A9 0.01060 0.01060 0.00001 0.14554 26 A10 -0.11248 -0.11248 -0.00027 0.15993 27 A11 0.03553 0.03553 0.00000 0.15999 28 A12 0.03524 0.03524 0.12058 0.22049 29 A13 0.01456 0.01456 -0.00937 0.36023 30 A14 -0.04009 -0.04009 -0.00542 0.36029 31 A15 0.02496 0.02496 -0.00020 0.36030 32 A16 -0.11251 -0.11251 -0.00102 0.36030 33 A17 -0.04003 -0.04003 -0.00231 0.36055 34 A18 0.01454 0.01454 0.00150 0.36057 35 A19 0.03524 0.03524 -0.00024 0.36058 36 A20 0.03553 0.03553 0.00052 0.36058 37 A21 0.02495 0.02495 -0.00763 0.36367 38 A22 -0.00159 -0.00159 -0.00001 0.36368 39 A23 0.01060 0.01060 -0.00524 0.38686 40 A24 -0.00902 -0.00902 -0.00001 0.40339 41 A25 0.11286 0.11286 0.00000 0.40595 42 A26 0.03760 0.03760 -0.00780 0.43654 43 A27 -0.01634 -0.01634 0.000001000.00000 44 A28 -0.02049 -0.02049 0.000001000.00000 45 A29 -0.01948 -0.01948 0.000001000.00000 46 A30 -0.01497 -0.01497 0.000001000.00000 47 D1 0.09247 0.09247 0.000001000.00000 48 D2 0.09268 0.09268 0.000001000.00000 49 D3 0.13354 0.13354 0.000001000.00000 50 D4 0.13375 0.13375 0.000001000.00000 51 D5 -0.02138 -0.02138 0.000001000.00000 52 D6 -0.02118 -0.02118 0.000001000.00000 53 D7 0.00001 0.00001 0.000001000.00000 54 D8 0.01130 0.01130 0.000001000.00000 55 D9 0.01659 0.01659 0.000001000.00000 56 D10 -0.01657 -0.01657 0.000001000.00000 57 D11 -0.00528 -0.00528 0.000001000.00000 58 D12 0.00001 0.00001 0.000001000.00000 59 D13 -0.01125 -0.01125 0.000001000.00000 60 D14 0.00004 0.00004 0.000001000.00000 61 D15 0.00533 0.00533 0.000001000.00000 62 D16 0.09349 0.09349 0.000001000.00000 63 D17 0.13057 0.13057 0.000001000.00000 64 D18 -0.01835 -0.01835 0.000001000.00000 65 D19 0.09312 0.09312 0.000001000.00000 66 D20 0.13020 0.13020 0.000001000.00000 67 D21 -0.01873 -0.01873 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 0.00950 0.00950 0.000001000.00000 70 D24 0.01950 0.01950 0.000001000.00000 71 D25 -0.01952 -0.01952 0.000001000.00000 72 D26 -0.01001 -0.01001 0.000001000.00000 73 D27 -0.00001 -0.00001 0.000001000.00000 74 D28 -0.00956 -0.00956 0.000001000.00000 75 D29 -0.00004 -0.00004 0.000001000.00000 76 D30 0.00995 0.00995 0.000001000.00000 77 D31 -0.09341 -0.09341 0.000001000.00000 78 D32 -0.09285 -0.09285 0.000001000.00000 79 D33 0.01837 0.01837 0.000001000.00000 80 D34 0.01893 0.01893 0.000001000.00000 81 D35 -0.13053 -0.13053 0.000001000.00000 82 D36 -0.12997 -0.12997 0.000001000.00000 83 D37 -0.09256 -0.09256 0.000001000.00000 84 D38 0.02136 0.02136 0.000001000.00000 85 D39 -0.13359 -0.13359 0.000001000.00000 86 D40 -0.09294 -0.09294 0.000001000.00000 87 D41 0.02097 0.02097 0.000001000.00000 88 D42 -0.13397 -0.13397 0.000001000.00000 RFO step: Lambda0=2.146294982D-03 Lambda=-5.92792121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.08323349 RMS(Int)= 0.00302678 Iteration 2 RMS(Cart)= 0.00379199 RMS(Int)= 0.00099215 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00099213 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68317 -0.00716 0.00000 -0.01118 -0.01119 2.67198 R2 4.91392 -0.01304 0.00000 0.05069 0.05198 4.96590 R3 2.04093 -0.00147 0.00000 -0.00144 -0.00144 2.03948 R4 2.04026 -0.01272 0.00000 -0.00977 -0.00977 2.03049 R5 2.65433 -0.00869 0.00000 0.00158 0.00163 2.65596 R6 2.03426 -0.01092 0.00000 -0.00805 -0.00805 2.02621 R7 5.24778 0.00289 0.00000 -0.08659 -0.08788 5.15990 R8 2.03900 0.00222 0.00000 0.00204 0.00204 2.04104 R9 2.03868 -0.00947 0.00000 -0.00674 -0.00674 2.03194 R10 2.65432 -0.00871 0.00000 0.00157 0.00163 2.65595 R11 2.03868 -0.00946 0.00000 -0.00674 -0.00674 2.03194 R12 2.03901 0.00222 0.00000 0.00204 0.00204 2.04105 R13 2.68319 -0.00716 0.00000 -0.01118 -0.01119 2.67200 R14 2.03426 -0.01092 0.00000 -0.00805 -0.00805 2.02621 R15 2.04026 -0.01272 0.00000 -0.00977 -0.00977 2.03049 R16 2.04091 -0.00146 0.00000 -0.00144 -0.00144 2.03947 A1 1.55448 0.01652 0.00000 0.01369 0.01124 1.56571 A2 2.06008 0.00278 0.00000 0.01163 0.01214 2.07222 A3 2.12703 -0.00352 0.00000 -0.00373 -0.00359 2.12343 A4 1.87672 -0.00838 0.00000 -0.01870 -0.01843 1.85830 A5 1.64204 -0.01032 0.00000 -0.01704 -0.01568 1.62636 A6 2.02472 0.00129 0.00000 0.00052 -0.00009 2.02464 A7 1.76192 0.13767 0.00000 0.15276 0.15288 1.91480 A8 2.25939 -0.06923 0.00000 -0.07574 -0.07600 2.18340 A9 2.26181 -0.06854 0.00000 -0.07725 -0.07738 2.18443 A10 1.49150 0.01353 0.00000 0.03993 0.03781 1.52932 A11 2.04115 0.00331 0.00000 0.00788 0.00910 2.05025 A12 2.10948 -0.00344 0.00000 -0.00806 -0.00763 2.10185 A13 2.06032 -0.01667 0.00000 -0.03810 -0.03624 2.02408 A14 1.79756 -0.01108 0.00000 -0.01655 -0.01747 1.78009 A15 1.91655 0.00875 0.00000 0.00882 0.00785 1.92440 A16 1.49132 0.01352 0.00000 0.03994 0.03783 1.52915 A17 1.79786 -0.01108 0.00000 -0.01656 -0.01749 1.78038 A18 2.06023 -0.01667 0.00000 -0.03809 -0.03624 2.02399 A19 2.10942 -0.00344 0.00000 -0.00805 -0.00762 2.10180 A20 2.04120 0.00331 0.00000 0.00787 0.00910 2.05030 A21 1.91653 0.00875 0.00000 0.00882 0.00786 1.92439 A22 1.76191 0.13767 0.00000 0.15275 0.15287 1.91479 A23 2.26176 -0.06854 0.00000 -0.07724 -0.07737 2.18439 A24 2.25945 -0.06923 0.00000 -0.07575 -0.07600 2.18345 A25 1.55465 0.01653 0.00000 0.01369 0.01123 1.56588 A26 1.64175 -0.01032 0.00000 -0.01704 -0.01567 1.62608 A27 1.87678 -0.00838 0.00000 -0.01870 -0.01842 1.85836 A28 2.12709 -0.00352 0.00000 -0.00373 -0.00360 2.12349 A29 2.06005 0.00277 0.00000 0.01163 0.01214 2.07219 A30 2.02472 0.00129 0.00000 0.00052 -0.00008 2.02464 D1 1.65476 -0.01252 0.00000 -0.03838 -0.03806 1.61670 D2 -1.47623 -0.00299 0.00000 -0.01543 -0.01427 -1.49050 D3 -2.71861 -0.01241 0.00000 -0.05018 -0.05074 -2.76935 D4 0.43359 -0.00288 0.00000 -0.02722 -0.02695 0.40664 D5 0.01022 -0.01055 0.00000 -0.02672 -0.02647 -0.01625 D6 -3.12077 -0.00101 0.00000 -0.00377 -0.00268 -3.12345 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -2.12743 0.00258 0.00000 0.00317 0.00327 -2.12416 D9 2.08035 0.00745 0.00000 0.01421 0.01376 2.09411 D10 -2.08039 -0.00745 0.00000 -0.01420 -0.01375 -2.09415 D11 2.07541 -0.00487 0.00000 -0.01104 -0.01049 2.06492 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12728 -0.00257 0.00000 -0.00315 -0.00325 2.12402 D14 -0.00011 0.00001 0.00000 0.00001 0.00001 -0.00009 D15 -2.07552 0.00488 0.00000 0.01105 0.01050 -2.06502 D16 -1.60283 0.00774 0.00000 0.00873 0.01178 -1.59104 D17 2.59891 0.01879 0.00000 0.02909 0.03041 2.62931 D18 0.18493 0.00269 0.00000 0.01276 0.01335 0.19827 D19 1.52814 -0.00181 0.00000 -0.01425 -0.01201 1.51613 D20 -0.55332 0.00924 0.00000 0.00611 0.00662 -0.54670 D21 -2.96729 -0.00686 0.00000 -0.01022 -0.01044 -2.97774 D22 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D23 2.10562 -0.00103 0.00000 -0.00016 -0.00049 2.10513 D24 -2.06325 -0.00815 0.00000 -0.02405 -0.02346 -2.08671 D25 2.06320 0.00815 0.00000 0.02405 0.02347 2.08667 D26 -2.11431 0.00712 0.00000 0.02389 0.02298 -2.09133 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.10582 0.00103 0.00000 0.00018 0.00051 -2.10531 D29 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D30 2.11418 -0.00712 0.00000 -0.02386 -0.02296 2.09122 D31 1.60274 -0.00773 0.00000 -0.00871 -0.01176 1.59098 D32 -1.52814 0.00183 0.00000 0.01423 0.01199 -1.51615 D33 -0.18525 -0.00268 0.00000 -0.01273 -0.01331 -0.19856 D34 2.96705 0.00687 0.00000 0.01021 0.01044 2.97749 D35 -2.59919 -0.01878 0.00000 -0.02906 -0.03038 -2.62957 D36 0.55312 -0.00923 0.00000 -0.00612 -0.00663 0.54649 D37 -1.65488 0.01253 0.00000 0.03841 0.03809 -1.61679 D38 -0.01056 0.01056 0.00000 0.02675 0.02650 0.01594 D39 2.71833 0.01242 0.00000 0.05021 0.05077 2.76910 D40 1.47602 0.00301 0.00000 0.01550 0.01435 1.49037 D41 3.12034 0.00103 0.00000 0.00384 0.00275 3.12309 D42 -0.43395 0.00289 0.00000 0.02729 0.02702 -0.40693 Item Value Threshold Converged? Maximum Force 0.137672 0.000015 NO RMS Force 0.026711 0.000010 NO Maximum Displacement 0.278682 0.000060 NO RMS Displacement 0.082697 0.000040 NO Predicted change in Energy=-6.530645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385597 -2.598564 -0.684318 2 6 0 -1.000767 -1.340867 -0.486785 3 6 0 -0.496485 -0.415293 -1.416500 4 6 0 1.401603 0.237919 0.434505 5 6 0 0.816087 -0.715533 1.285058 6 6 0 1.441059 -1.969882 1.097149 7 1 0 -0.882069 -3.482676 -0.314669 8 1 0 -1.717993 -1.118781 0.278677 9 1 0 -0.003329 -0.528512 1.950826 10 1 0 2.249520 -2.098679 0.401209 11 1 0 1.370084 -2.707530 1.881753 12 1 0 0.340094 -2.755741 -1.460973 13 1 0 -1.150588 0.386376 -1.726384 14 1 0 0.103841 -0.747195 -2.244526 15 1 0 2.312685 0.012877 -0.090338 16 1 0 1.405000 1.265910 0.765842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413951 0.000000 3 C 2.305442 1.405475 0.000000 4 C 3.534330 3.018728 2.730503 0.000000 5 C 2.977967 2.613700 3.018511 1.405468 0.000000 6 C 2.627839 2.977754 3.534014 2.305437 1.413963 7 H 1.079248 2.151989 3.282003 4.429362 3.619384 8 H 2.211876 1.072225 2.204677 3.405406 2.756260 9 H 3.372718 2.756220 3.405129 2.204649 1.072224 10 H 2.893458 3.453575 3.698432 2.485912 2.179222 11 H 3.111110 3.619209 4.429098 3.281949 2.151978 12 H 1.074488 2.179179 2.485868 3.698870 3.453940 13 H 3.252842 2.131295 1.080070 3.347411 3.761755 14 H 2.470095 2.159227 1.075257 3.135577 3.600870 15 H 3.801732 3.601216 3.135837 1.075255 2.159190 16 H 4.499263 3.761925 3.347343 1.080075 2.131320 6 7 8 9 10 6 C 0.000000 7 H 3.111061 0.000000 8 H 3.372518 2.576592 0.000000 9 H 2.211915 3.825145 2.466693 0.000000 10 H 1.074491 3.497825 4.088566 3.153104 0.000000 11 H 1.079243 3.239956 3.824944 2.576656 1.826505 12 H 2.893732 1.826507 3.153052 4.088870 2.746882 13 H 4.498991 4.127300 2.570547 3.959179 4.718356 14 H 3.801303 3.489874 3.134279 4.202414 3.664746 15 H 2.470059 4.740851 4.202759 3.134225 2.168935 16 H 3.252909 5.380266 3.959440 2.570511 3.488069 11 12 13 14 15 11 H 0.000000 12 H 3.498145 0.000000 13 H 5.380027 3.487904 0.000000 14 H 4.740513 2.168877 1.768346 0.000000 15 H 3.489736 3.665379 3.848429 3.177614 0.000000 16 H 4.127312 4.718729 3.676385 3.848107 1.768340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314186 1.150984 -0.236304 2 6 0 1.306850 -0.008646 0.572684 3 6 0 1.364979 -1.153896 -0.239955 4 6 0 -1.365524 -1.153496 -0.240002 5 6 0 -1.306850 -0.008320 0.572692 6 6 0 -1.313653 1.151354 -0.236258 7 1 0 1.620354 2.088039 0.202975 8 1 0 1.233370 -0.013672 1.642376 9 1 0 -1.233323 -0.013479 1.642380 10 1 0 -1.373050 1.091562 -1.307438 11 1 0 -1.619602 2.088473 0.203025 12 1 0 1.373832 1.091075 -1.307461 13 1 0 1.837827 -2.033408 0.171658 14 1 0 1.588416 -1.067074 -1.288151 15 1 0 -1.589197 -1.066490 -1.288131 16 1 0 -1.838558 -2.032908 0.171623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6572607 2.9018166 2.1343835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 219.3011532517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002918 0.000001 0.000008 Ang= 0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723889. 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) = -231.510291312 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023037358 0.009412177 0.046735685 2 6 0.048176099 -0.029600965 -0.082702793 3 6 -0.037792136 0.010493323 0.020667152 4 6 -0.024248132 0.015156218 0.033891356 5 6 0.089408890 -0.015413867 -0.042496373 6 6 -0.047945210 0.000836688 0.022440965 7 1 0.010485896 0.000447323 0.007143401 8 1 -0.000382032 -0.002438478 -0.005850946 9 1 0.006313827 -0.000140652 0.000681420 10 1 -0.002832267 0.005148196 0.003209977 11 1 -0.006535241 -0.005415226 -0.009450016 12 1 -0.004819785 0.004455485 0.001270369 13 1 0.011813714 0.013960856 0.013718643 14 1 0.006437171 -0.002978649 0.009629478 15 1 -0.007872938 -0.007899769 -0.004337123 16 1 -0.017170498 0.003977340 -0.014551196 ------------------------------------------------------------------- Cartesian Forces: Max 0.089408890 RMS 0.025591649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069480963 RMS 0.015311657 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 --- -0.07893 0.00606 0.00873 0.01758 0.01927 Eigenvalues --- 0.02062 0.03197 0.03964 0.04653 0.05040 Eigenvalues --- 0.05535 0.05638 0.05789 0.06234 0.06783 Eigenvalues --- 0.06886 0.07424 0.07495 0.07907 0.08290 Eigenvalues --- 0.08322 0.10400 0.11674 0.13317 0.15701 Eigenvalues --- 0.15979 0.16017 0.32132 0.36027 0.36030 Eigenvalues --- 0.36030 0.36045 0.36056 0.36058 0.36058 Eigenvalues --- 0.36274 0.36368 0.36818 0.38904 0.40173 Eigenvalues --- 0.40943 0.599381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D42 1 0.60673 -0.60649 -0.13025 0.13020 -0.13013 D4 D17 D35 D20 D36 1 0.12990 0.12667 -0.12663 0.12653 -0.12630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05003 0.05003 0.00453 -0.07893 2 R2 -0.60649 -0.60649 -0.00002 0.00606 3 R3 0.00316 0.00316 -0.02648 0.00873 4 R4 0.00268 0.00268 0.00000 0.01758 5 R5 -0.05062 -0.05062 0.00000 0.01927 6 R6 0.00006 0.00006 -0.00747 0.02062 7 R7 0.60673 0.60673 0.00870 0.03197 8 R8 -0.00316 -0.00316 0.00000 0.03964 9 R9 -0.00257 -0.00257 0.00000 0.04653 10 R10 -0.05062 -0.05062 -0.00670 0.05040 11 R11 -0.00257 -0.00257 0.00667 0.05535 12 R12 -0.00317 -0.00317 0.00001 0.05638 13 R13 0.05003 0.05003 0.00001 0.05789 14 R14 0.00005 0.00005 0.00139 0.06234 15 R15 0.00268 0.00268 0.00051 0.06783 16 R16 0.00316 0.00316 0.00000 0.06886 17 A1 0.11438 0.11438 0.00006 0.07424 18 A2 -0.01840 -0.01840 0.01290 0.07495 19 A3 -0.01936 -0.01936 0.00503 0.07907 20 A4 -0.01110 -0.01110 -0.00001 0.08290 21 A5 0.02844 0.02844 0.00179 0.08322 22 A6 -0.01306 -0.01306 0.00000 0.10400 23 A7 -0.00239 -0.00239 -0.00750 0.11674 24 A8 -0.00790 -0.00790 0.00000 0.13317 25 A9 0.01029 0.01029 -0.00001 0.15701 26 A10 -0.11432 -0.11432 -0.00035 0.15979 27 A11 0.03415 0.03415 0.00000 0.16017 28 A12 0.03604 0.03604 0.05202 0.32132 29 A13 0.00957 0.00957 -0.00130 0.36027 30 A14 -0.03127 -0.03127 -0.00002 0.36030 31 A15 0.02244 0.02244 -0.00007 0.36030 32 A16 -0.11435 -0.11435 -0.00305 0.36045 33 A17 -0.03121 -0.03121 0.00003 0.36056 34 A18 0.00955 0.00955 -0.00009 0.36058 35 A19 0.03603 0.03603 0.00001 0.36058 36 A20 0.03414 0.03414 0.00443 0.36274 37 A21 0.02244 0.02244 0.00000 0.36368 38 A22 -0.00240 -0.00240 -0.02230 0.36818 39 A23 0.01029 0.01029 -0.00994 0.38904 40 A24 -0.00790 -0.00790 0.00000 0.40173 41 A25 0.11434 0.11434 -0.00001 0.40943 42 A26 0.02851 0.02851 0.02539 0.59938 43 A27 -0.01112 -0.01112 0.000001000.00000 44 A28 -0.01936 -0.01936 0.000001000.00000 45 A29 -0.01840 -0.01840 0.000001000.00000 46 A30 -0.01305 -0.01305 0.000001000.00000 47 D1 0.08034 0.08034 0.000001000.00000 48 D2 0.08004 0.08004 0.000001000.00000 49 D3 0.13020 0.13020 0.000001000.00000 50 D4 0.12990 0.12990 0.000001000.00000 51 D5 -0.02309 -0.02309 0.000001000.00000 52 D6 -0.02339 -0.02339 0.000001000.00000 53 D7 0.00001 0.00001 0.000001000.00000 54 D8 0.01151 0.01151 0.000001000.00000 55 D9 0.01747 0.01747 0.000001000.00000 56 D10 -0.01745 -0.01745 0.000001000.00000 57 D11 -0.00595 -0.00595 0.000001000.00000 58 D12 0.00001 0.00001 0.000001000.00000 59 D13 -0.01146 -0.01146 0.000001000.00000 60 D14 0.00004 0.00004 0.000001000.00000 61 D15 0.00600 0.00600 0.000001000.00000 62 D16 0.08070 0.08070 0.000001000.00000 63 D17 0.12667 0.12667 0.000001000.00000 64 D18 -0.02023 -0.02023 0.000001000.00000 65 D19 0.08056 0.08056 0.000001000.00000 66 D20 0.12653 0.12653 0.000001000.00000 67 D21 -0.02037 -0.02037 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 0.00908 0.00908 0.000001000.00000 70 D24 0.02035 0.02035 0.000001000.00000 71 D25 -0.02038 -0.02038 0.000001000.00000 72 D26 -0.01129 -0.01129 0.000001000.00000 73 D27 -0.00001 -0.00001 0.000001000.00000 74 D28 -0.00913 -0.00913 0.000001000.00000 75 D29 -0.00004 -0.00004 0.000001000.00000 76 D30 0.01124 0.01124 0.000001000.00000 77 D31 -0.08062 -0.08062 0.000001000.00000 78 D32 -0.08029 -0.08029 0.000001000.00000 79 D33 0.02025 0.02025 0.000001000.00000 80 D34 0.02058 0.02058 0.000001000.00000 81 D35 -0.12663 -0.12663 0.000001000.00000 82 D36 -0.12630 -0.12630 0.000001000.00000 83 D37 -0.08042 -0.08042 0.000001000.00000 84 D38 0.02307 0.02307 0.000001000.00000 85 D39 -0.13025 -0.13025 0.000001000.00000 86 D40 -0.08031 -0.08031 0.000001000.00000 87 D41 0.02318 0.02318 0.000001000.00000 88 D42 -0.13013 -0.13013 0.000001000.00000 RFO step: Lambda0=2.587645464D-04 Lambda=-3.26383889D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.05861332 RMS(Int)= 0.00250212 Iteration 2 RMS(Cart)= 0.00284236 RMS(Int)= 0.00115532 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00115531 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67198 -0.02795 0.00000 -0.04726 -0.04725 2.62473 R2 4.96590 -0.00944 0.00000 -0.07776 -0.07753 4.88836 R3 2.03948 -0.00274 0.00000 -0.00595 -0.00595 2.03353 R4 2.03049 -0.00483 0.00000 0.00089 0.00089 2.03138 R5 2.65596 -0.02173 0.00000 -0.04516 -0.04516 2.61080 R6 2.02621 -0.00443 0.00000 0.00028 0.00028 2.02649 R7 5.15990 -0.00622 0.00000 -0.14706 -0.14729 5.01261 R8 2.04104 -0.00073 0.00000 -0.00387 -0.00387 2.03716 R9 2.03194 -0.00290 0.00000 0.00308 0.00308 2.03502 R10 2.65595 -0.02173 0.00000 -0.04515 -0.04515 2.61080 R11 2.03194 -0.00290 0.00000 0.00308 0.00308 2.03502 R12 2.04105 -0.00073 0.00000 -0.00388 -0.00388 2.03717 R13 2.67200 -0.02794 0.00000 -0.04728 -0.04727 2.62473 R14 2.02621 -0.00443 0.00000 0.00028 0.00028 2.02649 R15 2.03049 -0.00483 0.00000 0.00089 0.00089 2.03138 R16 2.03947 -0.00274 0.00000 -0.00595 -0.00595 2.03353 A1 1.56571 0.00936 0.00000 0.04245 0.04051 1.60622 A2 2.07222 0.00354 0.00000 0.02573 0.02678 2.09900 A3 2.12343 -0.00462 0.00000 -0.02993 -0.02982 2.09362 A4 1.85830 -0.00620 0.00000 -0.04904 -0.04827 1.81003 A5 1.62636 -0.00653 0.00000 -0.01189 -0.01109 1.61527 A6 2.02464 0.00198 0.00000 0.00890 0.00804 2.03268 A7 1.91480 0.06948 0.00000 0.06021 0.05964 1.97444 A8 2.18340 -0.03528 0.00000 -0.03172 -0.03212 2.15127 A9 2.18443 -0.03447 0.00000 -0.03025 -0.03064 2.15379 A10 1.52932 0.00853 0.00000 0.05513 0.05341 1.58272 A11 2.05025 0.00434 0.00000 0.03538 0.03762 2.08787 A12 2.10185 -0.00449 0.00000 -0.02402 -0.02319 2.07866 A13 2.02408 -0.01229 0.00000 -0.07943 -0.07933 1.94475 A14 1.78009 -0.01046 0.00000 -0.04999 -0.05040 1.72969 A15 1.92440 0.00847 0.00000 0.03287 0.02896 1.95336 A16 1.52915 0.00853 0.00000 0.05518 0.05346 1.58261 A17 1.78038 -0.01046 0.00000 -0.05005 -0.05046 1.72991 A18 2.02399 -0.01229 0.00000 -0.07942 -0.07933 1.94466 A19 2.10180 -0.00449 0.00000 -0.02398 -0.02315 2.07865 A20 2.05030 0.00434 0.00000 0.03536 0.03759 2.08789 A21 1.92439 0.00847 0.00000 0.03287 0.02895 1.95334 A22 1.91479 0.06948 0.00000 0.06022 0.05965 1.97443 A23 2.18439 -0.03447 0.00000 -0.03023 -0.03062 2.15377 A24 2.18345 -0.03529 0.00000 -0.03174 -0.03215 2.15130 A25 1.56588 0.00936 0.00000 0.04240 0.04045 1.60633 A26 1.62608 -0.00653 0.00000 -0.01183 -0.01103 1.61505 A27 1.85836 -0.00619 0.00000 -0.04904 -0.04827 1.81008 A28 2.12349 -0.00462 0.00000 -0.02996 -0.02985 2.09364 A29 2.07219 0.00354 0.00000 0.02575 0.02681 2.09900 A30 2.02464 0.00198 0.00000 0.00890 0.00804 2.03268 D1 1.61670 -0.01093 0.00000 -0.07250 -0.07399 1.54271 D2 -1.49050 -0.00213 0.00000 -0.01823 -0.01898 -1.50948 D3 -2.76935 -0.01204 0.00000 -0.09999 -0.10067 -2.87002 D4 0.40664 -0.00324 0.00000 -0.04571 -0.04566 0.36098 D5 -0.01625 -0.00888 0.00000 -0.08375 -0.08367 -0.09992 D6 -3.12345 -0.00008 0.00000 -0.02947 -0.02866 3.13108 D7 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D8 -2.12416 0.00423 0.00000 0.02771 0.02772 -2.09644 D9 2.09411 0.00589 0.00000 0.03344 0.03260 2.12671 D10 -2.09415 -0.00589 0.00000 -0.03347 -0.03263 -2.12677 D11 2.06492 -0.00166 0.00000 -0.00574 -0.00489 2.06003 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 2.12402 -0.00423 0.00000 -0.02769 -0.02770 2.09632 D14 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D15 -2.06502 0.00166 0.00000 0.00576 0.00491 -2.06011 D16 -1.59104 0.00963 0.00000 0.06201 0.06391 -1.52714 D17 2.62931 0.01793 0.00000 0.11392 0.11472 2.74403 D18 0.19827 0.00212 0.00000 0.03442 0.03423 0.23251 D19 1.51613 0.00080 0.00000 0.00766 0.00877 1.52490 D20 -0.54670 0.00910 0.00000 0.05957 0.05958 -0.48712 D21 -2.97774 -0.00670 0.00000 -0.01993 -0.02090 -2.99864 D22 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D23 2.10513 -0.00352 0.00000 -0.01619 -0.01718 2.08795 D24 -2.08671 -0.00670 0.00000 -0.05162 -0.04949 -2.13620 D25 2.08667 0.00670 0.00000 0.05160 0.04947 2.13614 D26 -2.09133 0.00318 0.00000 0.03541 0.03230 -2.05904 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.10531 0.00352 0.00000 0.01624 0.01723 -2.08807 D29 -0.00012 0.00000 0.00000 0.00006 0.00005 -0.00007 D30 2.09122 -0.00317 0.00000 -0.03537 -0.03225 2.05897 D31 1.59098 -0.00962 0.00000 -0.06195 -0.06385 1.52713 D32 -1.51615 -0.00080 0.00000 -0.00766 -0.00876 -1.52491 D33 -0.19856 -0.00211 0.00000 -0.03432 -0.03414 -0.23270 D34 2.97749 0.00671 0.00000 0.01997 0.02094 2.99844 D35 -2.62957 -0.01792 0.00000 -0.11384 -0.11463 -2.74420 D36 0.54649 -0.00909 0.00000 -0.05954 -0.05955 0.48694 D37 -1.61679 0.01094 0.00000 0.07257 0.07406 -1.54273 D38 0.01594 0.00889 0.00000 0.08385 0.08377 0.09970 D39 2.76910 0.01205 0.00000 0.10008 0.10076 2.86986 D40 1.49037 0.00214 0.00000 0.01834 0.01910 1.50946 D41 3.12309 0.00009 0.00000 0.02963 0.02881 -3.13129 D42 -0.40693 0.00325 0.00000 0.04585 0.04580 -0.36113 Item Value Threshold Converged? Maximum Force 0.069481 0.000015 NO RMS Force 0.015312 0.000010 NO Maximum Displacement 0.172494 0.000060 NO RMS Displacement 0.058859 0.000040 NO Predicted change in Energy=-3.689836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380753 -2.598138 -0.659139 2 6 0 -1.000725 -1.361723 -0.532324 3 6 0 -0.479506 -0.403788 -1.380525 4 6 0 1.364411 0.230739 0.417646 5 6 0 0.865937 -0.719296 1.288113 6 6 0 1.417365 -1.979311 1.094547 7 1 0 -0.842005 -3.480532 -0.250950 8 1 0 -1.746803 -1.151159 0.208631 9 1 0 0.072506 -0.524939 1.982861 10 1 0 2.218464 -2.112217 0.390191 11 1 0 1.310636 -2.739670 1.848501 12 1 0 0.354062 -2.753784 -1.428140 13 1 0 -1.077618 0.451659 -1.649965 14 1 0 0.166255 -0.712329 -2.185188 15 1 0 2.247199 0.003718 -0.155793 16 1 0 1.313721 1.274601 0.682056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388946 0.000000 3 C 2.311995 1.381576 0.000000 4 C 3.493939 3.005369 2.652560 0.000000 5 C 2.979274 2.685354 3.005227 1.381577 0.000000 6 C 2.586811 2.979142 3.493762 2.311994 1.388949 7 H 1.076099 2.143295 3.297528 4.369075 3.593077 8 H 2.170913 1.072373 2.165646 3.410715 2.859754 9 H 3.388770 2.859753 3.410537 2.165632 1.072372 10 H 2.844845 3.431830 3.651466 2.493913 2.139117 11 H 3.028050 3.592973 4.368931 3.297509 2.143293 12 H 1.074961 2.139104 2.493909 3.651726 3.432081 13 H 3.281558 2.131522 1.078020 3.207386 3.712256 14 H 2.486829 2.124974 1.076888 3.016570 3.543080 15 H 3.732177 3.543334 3.016778 1.076887 2.124970 16 H 4.434880 3.712356 3.207319 1.078022 2.131536 6 7 8 9 10 6 C 0.000000 7 H 3.027999 0.000000 8 H 3.388605 2.540836 0.000000 9 H 2.170932 3.815989 2.617237 0.000000 10 H 1.074961 3.413183 4.084108 3.108245 0.000000 11 H 1.076097 3.096843 3.815819 2.540877 1.828802 12 H 2.845061 1.828801 3.108224 4.084354 2.682150 13 H 4.434738 4.180297 2.543858 3.933695 4.647565 14 H 3.731913 3.524317 3.095599 4.173312 3.578243 15 H 2.486840 4.657492 4.173559 3.095579 2.185430 16 H 3.281591 5.303673 3.933860 2.543826 3.517710 11 12 13 14 15 11 H 0.000000 12 H 3.413445 0.000000 13 H 5.303547 3.517638 0.000000 14 H 4.657291 2.185390 1.785652 0.000000 15 H 3.524276 3.578638 3.672548 2.993575 0.000000 16 H 4.180309 4.647769 3.440067 3.672282 1.785642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293575 1.154843 -0.224061 2 6 0 1.342679 -0.004193 0.539742 3 6 0 1.326107 -1.156922 -0.221634 4 6 0 -1.326453 -1.156663 -0.221700 5 6 0 -1.342675 -0.003974 0.539745 6 6 0 -1.293236 1.155091 -0.223996 7 1 0 1.548663 2.104140 0.213835 8 1 0 1.308622 -0.004072 1.611573 9 1 0 -1.308615 -0.003953 1.611577 10 1 0 -1.340820 1.093879 -1.296157 11 1 0 -1.548180 2.104416 0.213920 12 1 0 1.341330 1.093552 -1.296210 13 1 0 1.719802 -2.072579 0.189102 14 1 0 1.496530 -1.086277 -1.282603 15 1 0 -1.497045 -1.085918 -1.282634 16 1 0 -1.720265 -2.072275 0.189029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6809780 2.9818783 2.1549140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 221.0852442610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001331 0.000001 -0.000030 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723861. 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) = -231.544589972 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009878009 0.000360362 0.033622402 2 6 0.028500955 -0.021010753 -0.047148721 3 6 -0.018403164 0.017623580 0.006244939 4 6 -0.012374834 0.019701874 0.012140231 5 6 0.052384957 -0.012791901 -0.023860728 6 6 -0.032135525 -0.007302122 0.011908453 7 1 0.007413535 0.000600831 0.005568388 8 1 -0.001093756 -0.001721531 -0.004190183 9 1 0.004484605 0.000194578 0.001251303 10 1 -0.002080547 0.001216317 0.003207672 11 1 -0.005202924 -0.003742860 -0.006732571 12 1 -0.003489160 0.000728438 0.001833967 13 1 0.009126786 0.008809172 0.012279762 14 1 0.004108898 0.000218258 0.007671417 15 1 -0.007169205 -0.003663516 -0.003332982 16 1 -0.014192611 0.000779273 -0.010463347 ------------------------------------------------------------------- Cartesian Forces: Max 0.052384957 RMS 0.015685788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052136000 RMS 0.010893674 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 --- -0.09656 0.00421 0.00589 0.01744 0.01937 Eigenvalues --- 0.02022 0.03926 0.04387 0.04864 0.05259 Eigenvalues --- 0.05518 0.05672 0.06299 0.06347 0.06804 Eigenvalues --- 0.06957 0.07406 0.07745 0.08137 0.08485 Eigenvalues --- 0.08563 0.09936 0.11460 0.13561 0.15825 Eigenvalues --- 0.15900 0.16477 0.33539 0.36030 0.36030 Eigenvalues --- 0.36032 0.36044 0.36058 0.36058 0.36062 Eigenvalues --- 0.36277 0.36368 0.37607 0.40082 0.40215 Eigenvalues --- 0.41113 0.608221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A16 1 0.63455 -0.56676 -0.14888 -0.14888 -0.11505 A10 D42 D4 A1 A25 1 -0.11499 -0.11374 0.11366 0.11238 0.11230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04936 0.11079 -0.00306 -0.09656 2 R2 -0.60828 -0.56676 -0.03506 0.00421 3 R3 0.00317 -0.00303 0.00002 0.00589 4 R4 0.00263 0.00214 0.00000 0.01744 5 R5 -0.04971 -0.14888 0.00001 0.01937 6 R6 0.00001 0.00116 0.00567 0.02022 7 R7 0.60851 0.63455 0.00000 0.03926 8 R8 -0.00316 -0.00220 -0.01047 0.04387 9 R9 -0.00262 0.00321 0.00002 0.04864 10 R10 -0.04971 -0.14888 -0.01469 0.05259 11 R11 -0.00262 0.00321 -0.00862 0.05518 12 R12 -0.00316 -0.00220 0.00000 0.05672 13 R13 0.04936 0.11079 0.00241 0.06299 14 R14 0.00001 0.00116 0.00002 0.06347 15 R15 0.00263 0.00214 0.00000 0.06804 16 R16 0.00316 -0.00303 0.00005 0.06957 17 A1 0.11588 0.11238 0.00000 0.07406 18 A2 -0.01626 -0.01512 0.00953 0.07745 19 A3 -0.02042 -0.02654 -0.00002 0.08137 20 A4 -0.01223 -0.02826 -0.00003 0.08485 21 A5 0.02864 0.03220 -0.01893 0.08563 22 A6 -0.01205 -0.00156 0.00000 0.09936 23 A7 -0.00112 -0.01465 -0.01063 0.11460 24 A8 -0.00702 -0.00103 0.00000 0.13561 25 A9 0.00814 0.01540 -0.00001 0.15825 26 A10 -0.11572 -0.11499 0.00037 0.15900 27 A11 0.02934 0.03533 -0.00001 0.16477 28 A12 0.03354 0.02325 0.05959 0.33539 29 A13 0.01138 0.02965 -0.00006 0.36030 30 A14 -0.03054 -0.03316 -0.00003 0.36030 31 A15 0.01935 0.01331 -0.00089 0.36032 32 A16 -0.11575 -0.11505 -0.00479 0.36044 33 A17 -0.03048 -0.03307 -0.00002 0.36058 34 A18 0.01137 0.02964 -0.00014 0.36058 35 A19 0.03353 0.02325 -0.00010 0.36062 36 A20 0.02934 0.03534 0.00526 0.36277 37 A21 0.01935 0.01330 0.00000 0.36368 38 A22 -0.00113 -0.01467 -0.04367 0.37607 39 A23 0.00814 0.01541 0.00008 0.40082 40 A24 -0.00702 -0.00102 -0.01419 0.40215 41 A25 0.11584 0.11230 -0.00002 0.41113 42 A26 0.02870 0.03229 0.04994 0.60822 43 A27 -0.01225 -0.02826 0.000001000.00000 44 A28 -0.02042 -0.02653 0.000001000.00000 45 A29 -0.01625 -0.01512 0.000001000.00000 46 A30 -0.01205 -0.00156 0.000001000.00000 47 D1 0.07637 0.07770 0.000001000.00000 48 D2 0.07580 0.08037 0.000001000.00000 49 D3 0.13046 0.11099 0.000001000.00000 50 D4 0.12989 0.11366 0.000001000.00000 51 D5 -0.02244 -0.02272 0.000001000.00000 52 D6 -0.02301 -0.02005 0.000001000.00000 53 D7 0.00001 0.00002 0.000001000.00000 54 D8 0.01027 0.01641 0.000001000.00000 55 D9 0.01645 0.01345 0.000001000.00000 56 D10 -0.01643 -0.01343 0.000001000.00000 57 D11 -0.00617 0.00297 0.000001000.00000 58 D12 0.00001 0.00000 0.000001000.00000 59 D13 -0.01022 -0.01637 0.000001000.00000 60 D14 0.00004 0.00003 0.000001000.00000 61 D15 0.00622 -0.00294 0.000001000.00000 62 D16 0.07650 0.07260 0.000001000.00000 63 D17 0.12818 0.10049 0.000001000.00000 64 D18 -0.02050 -0.02822 0.000001000.00000 65 D19 0.07618 0.06896 0.000001000.00000 66 D20 0.12786 0.09685 0.000001000.00000 67 D21 -0.02082 -0.03186 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 0.00879 -0.00181 0.000001000.00000 70 D24 0.01920 0.00744 0.000001000.00000 71 D25 -0.01922 -0.00744 0.000001000.00000 72 D26 -0.01042 -0.00925 0.000001000.00000 73 D27 -0.00001 0.00001 0.000001000.00000 74 D28 -0.00884 0.00177 0.000001000.00000 75 D29 -0.00004 -0.00003 0.000001000.00000 76 D30 0.01037 0.00922 0.000001000.00000 77 D31 -0.07642 -0.07246 0.000001000.00000 78 D32 -0.07591 -0.06883 0.000001000.00000 79 D33 0.02052 0.02829 0.000001000.00000 80 D34 0.02103 0.03192 0.000001000.00000 81 D35 -0.12814 -0.10041 0.000001000.00000 82 D36 -0.12763 -0.09678 0.000001000.00000 83 D37 -0.07645 -0.07785 0.000001000.00000 84 D38 0.02241 0.02263 0.000001000.00000 85 D39 -0.13050 -0.11109 0.000001000.00000 86 D40 -0.07606 -0.08050 0.000001000.00000 87 D41 0.02280 0.01998 0.000001000.00000 88 D42 -0.13012 -0.11374 0.000001000.00000 RFO step: Lambda0=9.658954411D-05 Lambda=-4.95143062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.06004941 RMS(Int)= 0.00172234 Iteration 2 RMS(Cart)= 0.00194641 RMS(Int)= 0.00078614 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00078614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 -0.00832 0.00000 -0.01111 -0.01110 2.61363 R2 4.88836 -0.01165 0.00000 -0.17467 -0.17459 4.71377 R3 2.03353 -0.00156 0.00000 -0.00481 -0.00481 2.02872 R4 2.03138 -0.00380 0.00000 -0.00023 -0.00023 2.03115 R5 2.61080 0.00030 0.00000 -0.01222 -0.01222 2.59858 R6 2.02649 -0.00247 0.00000 0.00232 0.00232 2.02881 R7 5.01261 -0.01178 0.00000 -0.15630 -0.15638 4.85624 R8 2.03716 -0.00114 0.00000 -0.00591 -0.00591 2.03125 R9 2.03502 -0.00333 0.00000 -0.00083 -0.00083 2.03419 R10 2.61080 0.00030 0.00000 -0.01222 -0.01222 2.59858 R11 2.03502 -0.00333 0.00000 -0.00083 -0.00083 2.03419 R12 2.03717 -0.00114 0.00000 -0.00592 -0.00592 2.03125 R13 2.62473 -0.00832 0.00000 -0.01111 -0.01111 2.61362 R14 2.02649 -0.00247 0.00000 0.00232 0.00232 2.02881 R15 2.03138 -0.00380 0.00000 -0.00023 -0.00023 2.03115 R16 2.03353 -0.00156 0.00000 -0.00481 -0.00481 2.02872 A1 1.60622 0.00436 0.00000 0.03193 0.03033 1.63656 A2 2.09900 0.00218 0.00000 0.01102 0.01156 2.11056 A3 2.09362 -0.00139 0.00000 -0.00853 -0.00841 2.08521 A4 1.81003 -0.00328 0.00000 -0.03321 -0.03237 1.77765 A5 1.61527 -0.00445 0.00000 -0.01275 -0.01251 1.60276 A6 2.03268 0.00029 0.00000 0.00184 0.00130 2.03397 A7 1.97444 0.05214 0.00000 0.06336 0.06299 2.03743 A8 2.15127 -0.02655 0.00000 -0.03384 -0.03389 2.11738 A9 2.15379 -0.02606 0.00000 -0.03217 -0.03223 2.12156 A10 1.58272 0.00428 0.00000 0.02843 0.02683 1.60956 A11 2.08787 0.00289 0.00000 0.01909 0.01953 2.10740 A12 2.07866 -0.00096 0.00000 0.00006 0.00011 2.07877 A13 1.94475 -0.00837 0.00000 -0.06185 -0.06114 1.88361 A14 1.72969 -0.00822 0.00000 -0.04954 -0.04965 1.68004 A15 1.95336 0.00491 0.00000 0.02781 0.02467 1.97804 A16 1.58261 0.00429 0.00000 0.02847 0.02687 1.60948 A17 1.72991 -0.00822 0.00000 -0.04959 -0.04970 1.68021 A18 1.94466 -0.00837 0.00000 -0.06185 -0.06113 1.88353 A19 2.07865 -0.00096 0.00000 0.00005 0.00010 2.07876 A20 2.08789 0.00289 0.00000 0.01908 0.01952 2.10741 A21 1.95334 0.00492 0.00000 0.02782 0.02468 1.97803 A22 1.97443 0.05214 0.00000 0.06337 0.06300 2.03743 A23 2.15377 -0.02605 0.00000 -0.03216 -0.03223 2.12154 A24 2.15130 -0.02655 0.00000 -0.03385 -0.03390 2.11741 A25 1.60633 0.00435 0.00000 0.03189 0.03029 1.63662 A26 1.61505 -0.00444 0.00000 -0.01270 -0.01245 1.60259 A27 1.81008 -0.00327 0.00000 -0.03320 -0.03237 1.77771 A28 2.09364 -0.00139 0.00000 -0.00853 -0.00841 2.08523 A29 2.09900 0.00218 0.00000 0.01102 0.01156 2.11055 A30 2.03268 0.00029 0.00000 0.00183 0.00129 2.03397 D1 1.54271 -0.00900 0.00000 -0.04763 -0.04862 1.49409 D2 -1.50948 -0.00238 0.00000 -0.01432 -0.01478 -1.52426 D3 -2.87002 -0.00968 0.00000 -0.06450 -0.06511 -2.93514 D4 0.36098 -0.00305 0.00000 -0.03119 -0.03128 0.32970 D5 -0.09992 -0.00628 0.00000 -0.05075 -0.05086 -0.15078 D6 3.13108 0.00035 0.00000 -0.01745 -0.01702 3.11405 D7 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D8 -2.09644 0.00138 0.00000 0.00712 0.00724 -2.08920 D9 2.12671 0.00300 0.00000 0.01499 0.01461 2.14131 D10 -2.12677 -0.00300 0.00000 -0.01499 -0.01461 -2.14138 D11 2.06003 -0.00162 0.00000 -0.00787 -0.00738 2.05265 D12 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D13 2.09632 -0.00137 0.00000 -0.00710 -0.00722 2.08910 D14 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D15 -2.06011 0.00162 0.00000 0.00788 0.00738 -2.05272 D16 -1.52714 0.00816 0.00000 0.04884 0.04968 -1.47746 D17 2.74403 0.01454 0.00000 0.09868 0.09959 2.84362 D18 0.23251 0.00103 0.00000 0.00802 0.00781 0.24032 D19 1.52490 0.00151 0.00000 0.01539 0.01567 1.54057 D20 -0.48712 0.00789 0.00000 0.06523 0.06559 -0.42153 D21 -2.99864 -0.00563 0.00000 -0.02543 -0.02619 -3.02483 D22 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D23 2.08795 -0.00102 0.00000 0.00031 -0.00058 2.08737 D24 -2.13620 -0.00302 0.00000 -0.01827 -0.01725 -2.15345 D25 2.13614 0.00302 0.00000 0.01828 0.01726 2.15340 D26 -2.05904 0.00200 0.00000 0.01858 0.01667 -2.04237 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08807 0.00102 0.00000 -0.00028 0.00061 -2.08746 D29 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D30 2.05897 -0.00200 0.00000 -0.01857 -0.01665 2.04232 D31 1.52713 -0.00816 0.00000 -0.04881 -0.04965 1.47749 D32 -1.52491 -0.00150 0.00000 -0.01537 -0.01565 -1.54057 D33 -0.23270 -0.00102 0.00000 -0.00796 -0.00776 -0.24046 D34 2.99844 0.00563 0.00000 0.02548 0.02624 3.02468 D35 -2.74420 -0.01454 0.00000 -0.09863 -0.09954 -2.84374 D36 0.48694 -0.00788 0.00000 -0.06519 -0.06554 0.42139 D37 -1.54273 0.00901 0.00000 0.04765 0.04864 -1.49409 D38 0.09970 0.00629 0.00000 0.05081 0.05092 0.15062 D39 2.86986 0.00968 0.00000 0.06454 0.06516 2.93502 D40 1.50946 0.00238 0.00000 0.01435 0.01481 1.52427 D41 -3.13129 -0.00034 0.00000 0.01752 0.01709 -3.11419 D42 -0.36113 0.00306 0.00000 0.03125 0.03133 -0.32980 Item Value Threshold Converged? Maximum Force 0.052136 0.000015 NO RMS Force 0.010894 0.000010 NO Maximum Displacement 0.177810 0.000060 NO RMS Displacement 0.060474 0.000040 NO Predicted change in Energy=-2.266322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352841 -2.605425 -0.617023 2 6 0 -0.971291 -1.369993 -0.552897 3 6 0 -0.455630 -0.377747 -1.353188 4 6 0 1.330758 0.236964 0.388900 5 6 0 0.889066 -0.729776 1.261397 6 6 0 1.381062 -2.008727 1.074030 7 1 0 -0.804601 -3.472280 -0.173181 8 1 0 -1.738185 -1.166722 0.170408 9 1 0 0.113999 -0.529248 1.976711 10 1 0 2.174920 -2.171827 0.368011 11 1 0 1.235870 -2.770053 1.816874 12 1 0 0.393384 -2.784861 -1.369503 13 1 0 -1.026579 0.507284 -1.567957 14 1 0 0.231961 -0.642433 -2.137983 15 1 0 2.181624 0.028424 -0.236624 16 1 0 1.219628 1.280252 0.622550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383071 0.000000 3 C 2.348415 1.375109 0.000000 4 C 3.453341 2.961203 2.569810 0.000000 5 C 2.930675 2.676279 2.961112 1.375111 0.000000 6 C 2.494420 2.930604 3.453248 2.348417 1.383070 7 H 1.073554 2.142797 3.330214 4.316733 3.528151 8 H 2.146880 1.073600 2.142142 3.381787 2.878129 9 H 3.354982 2.878128 3.381665 2.142132 1.073599 10 H 2.747340 3.374856 3.619536 2.552512 2.128631 11 H 2.911178 3.528108 4.316665 3.330205 2.142792 12 H 1.074838 2.128622 2.552506 3.619679 3.375012 13 H 3.323726 2.134847 1.074890 3.075614 3.633904 14 H 2.551206 2.118881 1.076449 2.892375 3.463409 15 H 3.674966 3.463592 2.892542 1.076449 2.118877 16 H 4.371234 3.633951 3.075547 1.074892 2.134856 6 7 8 9 10 6 C 0.000000 7 H 2.911125 0.000000 8 H 3.354878 2.511021 0.000000 9 H 2.146891 3.758629 2.664524 0.000000 10 H 1.074837 3.295696 4.044956 3.087617 0.000000 11 H 1.073553 2.935466 3.758527 2.511045 1.827264 12 H 2.747498 1.827266 3.087602 4.045120 2.562935 13 H 4.371171 4.222748 2.516066 3.865228 4.601652 14 H 3.674809 3.597630 3.079776 4.117941 3.520532 15 H 2.551214 4.601792 4.118125 3.079761 2.281827 16 H 3.323744 5.226590 3.865329 2.516041 3.590853 11 12 13 14 15 11 H 0.000000 12 H 3.295907 0.000000 13 H 5.226537 3.590807 0.000000 14 H 4.601684 2.281801 1.797415 0.000000 15 H 3.597607 3.520765 3.506326 2.804711 0.000000 16 H 4.222753 4.601749 3.231291 3.506101 1.797412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247321 1.173682 -0.213183 2 6 0 1.338144 -0.002736 0.508397 3 6 0 1.284789 -1.174431 -0.209382 4 6 0 -1.285020 -1.174252 -0.209435 5 6 0 -1.338135 -0.002577 0.508400 6 6 0 -1.247099 1.173855 -0.213126 7 1 0 1.467889 2.119709 0.243874 8 1 0 1.332267 -0.000742 1.581979 9 1 0 -1.332256 -0.000656 1.581981 10 1 0 -1.281296 1.139711 -1.286876 11 1 0 -1.467577 2.119891 0.243953 12 1 0 1.281639 1.139476 -1.286928 13 1 0 1.615497 -2.100415 0.224871 14 1 0 1.402170 -1.139124 -1.278829 15 1 0 -1.402541 -1.138878 -1.278864 16 1 0 -1.615794 -2.100217 0.224812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6119750 3.1464124 2.1998647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 222.7239538939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 -0.000001 -0.000018 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724149. 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) = -231.566885702 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677641 0.003340593 0.026223591 2 6 0.013296784 -0.013970648 -0.034977157 3 6 -0.008311460 0.010343763 0.005853307 4 6 -0.009243517 0.010025339 0.004957441 5 6 0.038060547 -0.005445049 -0.010829246 6 6 -0.025799084 -0.005775254 0.000394148 7 1 0.004443420 0.000441405 0.004267563 8 1 -0.001329692 -0.001318398 -0.003503415 9 1 0.003694942 0.000407928 0.001397861 10 1 -0.000575793 0.000559688 0.003099649 11 1 -0.004022947 -0.002473486 -0.003986863 12 1 -0.003120727 -0.000318248 0.000618461 13 1 0.006155144 0.006110901 0.010128661 14 1 0.002457882 0.000282899 0.005304577 15 1 -0.005015233 -0.002288517 -0.001986835 16 1 -0.011367907 0.000077085 -0.006961744 ------------------------------------------------------------------- Cartesian Forces: Max 0.038060547 RMS 0.010765167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031672023 RMS 0.007152516 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 --- -0.09795 0.00594 0.01646 0.01727 0.01947 Eigenvalues --- 0.02059 0.03809 0.04220 0.04978 0.05451 Eigenvalues --- 0.05557 0.05621 0.06303 0.06446 0.06929 Eigenvalues --- 0.07154 0.07489 0.07777 0.08102 0.08525 Eigenvalues --- 0.08592 0.09641 0.11328 0.13686 0.15798 Eigenvalues --- 0.15839 0.17113 0.33265 0.36030 0.36030 Eigenvalues --- 0.36032 0.36046 0.36058 0.36058 0.36062 Eigenvalues --- 0.36273 0.36368 0.37431 0.39892 0.40241 Eigenvalues --- 0.41220 0.605551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.62810 -0.58031 -0.14941 -0.14941 0.11498 A25 A16 A10 R1 R13 1 0.11489 -0.11225 -0.11219 0.11076 0.11075 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04905 0.11076 0.00059 -0.09795 2 R2 -0.60924 -0.58031 0.00000 0.00594 3 R3 0.00323 -0.00307 -0.03017 0.01646 4 R4 0.00268 0.00213 0.00000 0.01727 5 R5 -0.04889 -0.14941 0.00001 0.01947 6 R6 0.00004 0.00128 -0.01317 0.02059 7 R7 0.61264 0.62810 0.00000 0.03809 8 R8 -0.00311 -0.00234 0.00654 0.04220 9 R9 -0.00259 0.00311 0.00001 0.04978 10 R10 -0.04889 -0.14941 0.00749 0.05451 11 R11 -0.00259 0.00311 -0.01286 0.05557 12 R12 -0.00312 -0.00234 0.00000 0.05621 13 R13 0.04905 0.11075 0.00350 0.06303 14 R14 0.00003 0.00127 0.00000 0.06446 15 R15 0.00268 0.00213 0.00001 0.06929 16 R16 0.00323 -0.00307 -0.00286 0.07154 17 A1 0.11610 0.11498 0.00000 0.07489 18 A2 -0.01520 -0.01431 0.00624 0.07777 19 A3 -0.02073 -0.02601 -0.00001 0.08102 20 A4 -0.00975 -0.02822 0.01396 0.08525 21 A5 0.02709 0.02936 -0.00225 0.08592 22 A6 -0.01135 -0.00105 0.00000 0.09641 23 A7 -0.00280 -0.01308 -0.00538 0.11328 24 A8 -0.00495 -0.00273 0.00000 0.13686 25 A9 0.00782 0.01518 0.00000 0.15798 26 A10 -0.11671 -0.11219 0.00016 0.15839 27 A11 0.02425 0.03161 -0.00001 0.17113 28 A12 0.02952 0.01979 0.03663 0.33265 29 A13 0.01073 0.02523 0.00002 0.36030 30 A14 -0.02720 -0.03403 -0.00002 0.36030 31 A15 0.01633 0.01173 0.00027 0.36032 32 A16 -0.11674 -0.11225 -0.00267 0.36046 33 A17 -0.02713 -0.03394 0.00000 0.36058 34 A18 0.01071 0.02521 -0.00009 0.36058 35 A19 0.02951 0.01978 0.00001 0.36062 36 A20 0.02425 0.03162 0.00340 0.36273 37 A21 0.01633 0.01173 0.00000 0.36368 38 A22 -0.00282 -0.01309 -0.02466 0.37431 39 A23 0.00782 0.01519 0.00002 0.39892 40 A24 -0.00495 -0.00272 -0.00719 0.40241 41 A25 0.11606 0.11489 -0.00001 0.41220 42 A26 0.02715 0.02945 0.02906 0.60555 43 A27 -0.00976 -0.02822 0.000001000.00000 44 A28 -0.02074 -0.02600 0.000001000.00000 45 A29 -0.01519 -0.01431 0.000001000.00000 46 A30 -0.01134 -0.00105 0.000001000.00000 47 D1 0.07229 0.06886 0.000001000.00000 48 D2 0.07105 0.07343 0.000001000.00000 49 D3 0.13166 0.10572 0.000001000.00000 50 D4 0.13042 0.11030 0.000001000.00000 51 D5 -0.02309 -0.02793 0.000001000.00000 52 D6 -0.02433 -0.02335 0.000001000.00000 53 D7 0.00001 0.00002 0.000001000.00000 54 D8 0.00969 0.01486 0.000001000.00000 55 D9 0.01593 0.01259 0.000001000.00000 56 D10 -0.01591 -0.01256 0.000001000.00000 57 D11 -0.00623 0.00227 0.000001000.00000 58 D12 0.00001 0.00001 0.000001000.00000 59 D13 -0.00964 -0.01481 0.000001000.00000 60 D14 0.00004 0.00003 0.000001000.00000 61 D15 0.00628 -0.00224 0.000001000.00000 62 D16 0.07068 0.07083 0.000001000.00000 63 D17 0.12781 0.10549 0.000001000.00000 64 D18 -0.02338 -0.02971 0.000001000.00000 65 D19 0.07095 0.06488 0.000001000.00000 66 D20 0.12808 0.09954 0.000001000.00000 67 D21 -0.02311 -0.03566 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 0.00963 -0.00027 0.000001000.00000 70 D24 0.01914 0.00556 0.000001000.00000 71 D25 -0.01917 -0.00556 0.000001000.00000 72 D26 -0.00953 -0.00582 0.000001000.00000 73 D27 -0.00001 0.00001 0.000001000.00000 74 D28 -0.00968 0.00024 0.000001000.00000 75 D29 -0.00004 -0.00003 0.000001000.00000 76 D30 0.00948 0.00580 0.000001000.00000 77 D31 -0.07060 -0.07069 0.000001000.00000 78 D32 -0.07068 -0.06475 0.000001000.00000 79 D33 0.02341 0.02979 0.000001000.00000 80 D34 0.02332 0.03572 0.000001000.00000 81 D35 -0.12777 -0.10541 0.000001000.00000 82 D36 -0.12786 -0.09948 0.000001000.00000 83 D37 -0.07237 -0.06900 0.000001000.00000 84 D38 0.02306 0.02784 0.000001000.00000 85 D39 -0.13170 -0.10582 0.000001000.00000 86 D40 -0.07132 -0.07356 0.000001000.00000 87 D41 0.02411 0.02328 0.000001000.00000 88 D42 -0.13065 -0.11037 0.000001000.00000 RFO step: Lambda0=3.590203412D-06 Lambda=-3.35479271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.06177832 RMS(Int)= 0.00216199 Iteration 2 RMS(Cart)= 0.00273652 RMS(Int)= 0.00095469 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00095468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61363 -0.00435 0.00000 -0.00930 -0.00928 2.60434 R2 4.71377 -0.01084 0.00000 -0.15535 -0.15521 4.55856 R3 2.02872 -0.00046 0.00000 -0.00222 -0.00222 2.02650 R4 2.03115 -0.00255 0.00000 -0.00117 -0.00117 2.02997 R5 2.59858 -0.00057 0.00000 -0.00790 -0.00792 2.59066 R6 2.02881 -0.00166 0.00000 0.00168 0.00168 2.03049 R7 4.85624 -0.00969 0.00000 -0.17597 -0.17611 4.68013 R8 2.03125 -0.00026 0.00000 -0.00365 -0.00365 2.02759 R9 2.03419 -0.00237 0.00000 -0.00236 -0.00236 2.03184 R10 2.59858 -0.00058 0.00000 -0.00791 -0.00792 2.59067 R11 2.03419 -0.00237 0.00000 -0.00236 -0.00236 2.03184 R12 2.03125 -0.00026 0.00000 -0.00366 -0.00366 2.02760 R13 2.61362 -0.00435 0.00000 -0.00930 -0.00928 2.60434 R14 2.02881 -0.00166 0.00000 0.00168 0.00168 2.03049 R15 2.03115 -0.00255 0.00000 -0.00117 -0.00117 2.02997 R16 2.02872 -0.00046 0.00000 -0.00222 -0.00222 2.02650 A1 1.63656 0.00343 0.00000 0.04272 0.04028 1.67684 A2 2.11056 0.00091 0.00000 0.00102 0.00154 2.11210 A3 2.08521 -0.00050 0.00000 -0.00092 -0.00069 2.08452 A4 1.77765 -0.00140 0.00000 -0.02236 -0.02117 1.75649 A5 1.60276 -0.00361 0.00000 -0.01848 -0.01807 1.58468 A6 2.03397 0.00005 0.00000 -0.00129 -0.00179 2.03218 A7 2.03743 0.03167 0.00000 0.05495 0.05398 2.09141 A8 2.11738 -0.01620 0.00000 -0.03023 -0.03042 2.08696 A9 2.12156 -0.01604 0.00000 -0.03082 -0.03099 2.09057 A10 1.60956 0.00312 0.00000 0.04672 0.04430 1.65386 A11 2.10740 0.00139 0.00000 0.00396 0.00489 2.11229 A12 2.07877 -0.00023 0.00000 0.00322 0.00384 2.08261 A13 1.88361 -0.00529 0.00000 -0.05764 -0.05646 1.82715 A14 1.68004 -0.00686 0.00000 -0.05574 -0.05571 1.62432 A15 1.97804 0.00319 0.00000 0.02489 0.02188 1.99991 A16 1.60948 0.00313 0.00000 0.04676 0.04434 1.65383 A17 1.68021 -0.00686 0.00000 -0.05580 -0.05577 1.62444 A18 1.88353 -0.00529 0.00000 -0.05764 -0.05645 1.82708 A19 2.07876 -0.00023 0.00000 0.00321 0.00384 2.08260 A20 2.10741 0.00139 0.00000 0.00396 0.00489 2.11230 A21 1.97803 0.00319 0.00000 0.02490 0.02189 1.99992 A22 2.03743 0.03167 0.00000 0.05496 0.05398 2.09142 A23 2.12154 -0.01604 0.00000 -0.03081 -0.03098 2.09056 A24 2.11741 -0.01620 0.00000 -0.03024 -0.03043 2.08697 A25 1.63662 0.00343 0.00000 0.04268 0.04024 1.67686 A26 1.60259 -0.00360 0.00000 -0.01842 -0.01801 1.58458 A27 1.77771 -0.00140 0.00000 -0.02236 -0.02117 1.75654 A28 2.08523 -0.00050 0.00000 -0.00092 -0.00069 2.08454 A29 2.11055 0.00091 0.00000 0.00102 0.00154 2.11210 A30 2.03397 0.00005 0.00000 -0.00130 -0.00179 2.03218 D1 1.49409 -0.00858 0.00000 -0.08010 -0.08114 1.41295 D2 -1.52426 -0.00243 0.00000 -0.02318 -0.02352 -1.54778 D3 -2.93514 -0.00782 0.00000 -0.07901 -0.07985 -3.01499 D4 0.32970 -0.00167 0.00000 -0.02209 -0.02223 0.30747 D5 -0.15078 -0.00633 0.00000 -0.08310 -0.08324 -0.23402 D6 3.11405 -0.00018 0.00000 -0.02618 -0.02562 3.08844 D7 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D8 -2.08920 0.00059 0.00000 -0.00050 -0.00031 -2.08951 D9 2.14131 0.00165 0.00000 0.00876 0.00851 2.14982 D10 -2.14138 -0.00165 0.00000 -0.00875 -0.00850 -2.14988 D11 2.05265 -0.00106 0.00000 -0.00927 -0.00881 2.04384 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.08910 -0.00059 0.00000 0.00052 0.00033 2.08943 D14 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D15 -2.05272 0.00106 0.00000 0.00928 0.00882 -2.04390 D16 -1.47746 0.00817 0.00000 0.07650 0.07769 -1.39978 D17 2.84362 0.01206 0.00000 0.11364 0.11464 2.95826 D18 0.24032 0.00203 0.00000 0.03930 0.03925 0.27958 D19 1.54057 0.00201 0.00000 0.01950 0.02001 1.56058 D20 -0.42153 0.00589 0.00000 0.05664 0.05696 -0.36457 D21 -3.02483 -0.00414 0.00000 -0.01771 -0.01842 -3.04325 D22 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D23 2.08737 -0.00050 0.00000 0.00423 0.00310 2.09046 D24 -2.15345 -0.00142 0.00000 -0.00862 -0.00751 -2.16096 D25 2.15340 0.00142 0.00000 0.00863 0.00753 2.16093 D26 -2.04237 0.00092 0.00000 0.01285 0.01061 -2.03176 D27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.08746 0.00050 0.00000 -0.00420 -0.00307 -2.09053 D29 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D30 2.04232 -0.00092 0.00000 -0.01283 -0.01059 2.03173 D31 1.47749 -0.00817 0.00000 -0.07650 -0.07768 1.39981 D32 -1.54057 -0.00200 0.00000 -0.01949 -0.02000 -1.56056 D33 -0.24046 -0.00202 0.00000 -0.03925 -0.03921 -0.27966 D34 3.02468 0.00415 0.00000 0.01776 0.01848 3.04315 D35 -2.84374 -0.01205 0.00000 -0.11360 -0.11460 -2.95834 D36 0.42139 -0.00588 0.00000 -0.05660 -0.05692 0.36448 D37 -1.49409 0.00859 0.00000 0.08012 0.08115 -1.41294 D38 0.15062 0.00634 0.00000 0.08316 0.08330 0.23393 D39 2.93502 0.00782 0.00000 0.07905 0.07989 3.01492 D40 1.52427 0.00243 0.00000 0.02320 0.02353 1.54781 D41 -3.11419 0.00019 0.00000 0.02624 0.02568 -3.08852 D42 -0.32980 0.00167 0.00000 0.02213 0.02227 -0.30753 Item Value Threshold Converged? Maximum Force 0.031672 0.000015 NO RMS Force 0.007153 0.000010 NO Maximum Displacement 0.184677 0.000060 NO RMS Displacement 0.062636 0.000040 NO Predicted change in Energy=-1.721626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327565 -2.610524 -0.580548 2 6 0 -0.953268 -1.382613 -0.587412 3 6 0 -0.426369 -0.352883 -1.323250 4 6 0 1.295226 0.239521 0.355678 5 6 0 0.926400 -0.735781 1.245723 6 6 0 1.349257 -2.033496 1.054822 7 1 0 -0.781434 -3.459315 -0.107732 8 1 0 -1.748667 -1.188828 0.108516 9 1 0 0.179333 -0.525319 1.988773 10 1 0 2.131030 -2.235155 0.346229 11 1 0 1.170671 -2.787532 1.796128 12 1 0 0.433544 -2.819252 -1.309304 13 1 0 -0.977867 0.554197 -1.479104 14 1 0 0.304648 -0.567933 -2.081818 15 1 0 2.106302 0.051990 -0.324797 16 1 0 1.121901 1.276753 0.568623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378158 0.000000 3 C 2.378721 1.370920 0.000000 4 C 3.410678 2.928560 2.476616 0.000000 5 C 2.902129 2.704058 2.928517 1.370921 0.000000 6 C 2.412287 2.902104 3.410650 2.378724 1.378157 7 H 1.072379 2.138297 3.354620 4.267160 3.488005 8 H 2.124985 1.074489 2.120667 3.371432 2.941849 9 H 3.347602 2.941848 3.371366 2.120660 1.074490 10 H 2.654149 3.333378 3.587533 2.612026 2.123287 11 H 2.815072 3.488005 4.267150 3.354617 2.138293 12 H 1.074216 2.123278 2.612014 3.587583 3.333455 13 H 3.353470 2.132358 1.072957 2.938095 3.565804 14 H 2.612601 2.116437 1.075201 2.752201 3.389288 15 H 3.616365 3.389398 2.752317 1.075201 2.116431 16 H 4.304935 3.565805 2.938033 1.072957 2.132363 6 7 8 9 10 6 C 0.000000 7 H 2.815020 0.000000 8 H 3.347551 2.477381 0.000000 9 H 2.124990 3.731855 2.773589 0.000000 10 H 1.074216 3.191723 4.025340 3.070930 0.000000 11 H 1.072379 2.808325 3.731812 2.477391 1.824724 12 H 2.654249 1.824727 3.070919 4.025427 2.442011 13 H 4.304933 4.245884 2.480485 3.811908 4.558242 14 H 3.616296 3.665607 3.065807 4.072743 3.465647 15 H 2.612607 4.551417 4.072858 3.065795 2.383678 16 H 3.353480 5.148832 3.811947 2.480468 3.660778 11 12 13 14 15 11 H 0.000000 12 H 3.191876 0.000000 13 H 5.148836 3.660747 0.000000 14 H 4.551382 2.383658 1.807564 0.000000 15 H 3.665598 3.465746 3.331176 2.591791 0.000000 16 H 4.245886 4.558256 3.020646 3.331007 1.807565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206189 1.189221 -0.202189 2 6 0 1.352032 -0.001426 0.476344 3 6 0 1.238260 -1.189280 -0.198549 4 6 0 -1.238357 -1.189204 -0.198585 5 6 0 -1.352025 -0.001360 0.476346 6 6 0 -1.206098 1.189299 -0.202147 7 1 0 1.404216 2.127073 0.278661 8 1 0 1.386799 0.001014 1.550268 9 1 0 -1.386790 0.001036 1.550270 10 1 0 -1.220923 1.190080 -1.276261 11 1 0 -1.404109 2.127143 0.278722 12 1 0 1.221088 1.189957 -1.276301 13 1 0 1.510276 -2.117466 0.265901 14 1 0 1.295798 -1.192526 -1.272205 15 1 0 -1.295993 -1.192412 -1.272236 16 1 0 -1.510370 -2.117393 0.265861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604727 3.2928280 2.2342932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 224.1263995016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000000 -0.000023 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. 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) = -231.583913258 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007026613 0.003578102 0.019633840 2 6 0.003720230 -0.007723266 -0.021482010 3 6 -0.000304857 0.006442829 0.005831549 4 6 -0.007653464 0.003915166 -0.001327207 5 6 0.022941096 -0.001105456 -0.002737847 6 6 -0.019455326 -0.005537597 -0.006199035 7 1 0.002349322 0.000193253 0.002717280 8 1 -0.001814228 -0.001058282 -0.002871795 9 1 0.002996963 0.000595429 0.001820905 10 1 0.000649982 0.000178256 0.002632901 11 1 -0.002548991 -0.001492981 -0.002058356 12 1 -0.002514803 -0.000912599 -0.000453058 13 1 0.003743479 0.003814754 0.006967465 14 1 0.001087918 0.000239805 0.002621473 15 1 -0.002517491 -0.000999970 -0.000896208 16 1 -0.007706444 -0.000127443 -0.004199897 ------------------------------------------------------------------- Cartesian Forces: Max 0.022941096 RMS 0.007001328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015070320 RMS 0.004087823 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 --- -0.09903 0.00593 0.01647 0.01674 0.01966 Eigenvalues --- 0.02081 0.03752 0.04212 0.05114 0.05395 Eigenvalues --- 0.05639 0.05658 0.06285 0.06400 0.07079 Eigenvalues --- 0.07340 0.07599 0.07846 0.08082 0.08412 Eigenvalues --- 0.08798 0.09285 0.11304 0.14036 0.15673 Eigenvalues --- 0.15702 0.17811 0.33349 0.36030 0.36030 Eigenvalues --- 0.36032 0.36050 0.36058 0.36058 0.36062 Eigenvalues --- 0.36272 0.36368 0.37446 0.39743 0.40270 Eigenvalues --- 0.41348 0.602221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.62274 -0.59306 -0.14968 -0.14968 0.11683 A25 R1 R13 D17 D35 1 0.11674 0.11081 0.11081 0.10912 -0.10904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04827 0.11081 0.00189 -0.09903 2 R2 -0.61073 -0.59306 0.00000 0.00593 3 R3 0.00326 -0.00313 -0.02287 0.01647 4 R4 0.00270 0.00216 0.00003 0.01674 5 R5 -0.04785 -0.14968 0.00001 0.01966 6 R6 0.00003 0.00141 -0.00989 0.02081 7 R7 0.61670 0.62274 0.00000 0.03752 8 R8 -0.00309 -0.00249 0.00438 0.04212 9 R9 -0.00258 0.00306 0.00001 0.05114 10 R10 -0.04785 -0.14968 0.00052 0.05395 11 R11 -0.00258 0.00306 -0.01006 0.05639 12 R12 -0.00310 -0.00249 -0.00004 0.05658 13 R13 0.04827 0.11081 -0.00299 0.06285 14 R14 0.00003 0.00141 0.00000 0.06400 15 R15 0.00270 0.00216 0.00000 0.07079 16 R16 0.00326 -0.00313 0.00422 0.07340 17 A1 0.11643 0.11683 0.00000 0.07599 18 A2 -0.01516 -0.01466 0.00307 0.07846 19 A3 -0.02179 -0.02577 -0.00001 0.08082 20 A4 -0.00734 -0.02727 0.00769 0.08412 21 A5 0.02466 0.02640 -0.00063 0.08798 22 A6 -0.01100 -0.00127 0.00000 0.09285 23 A7 -0.00321 -0.01259 -0.00271 0.11304 24 A8 -0.00263 -0.00446 0.00000 0.14036 25 A9 0.00602 0.01578 0.00000 0.15673 26 A10 -0.11741 -0.10893 0.00007 0.15702 27 A11 0.02027 0.02851 0.00000 0.17811 28 A12 0.02622 0.01683 0.01608 0.33349 29 A13 0.00920 0.02014 0.00001 0.36030 30 A14 -0.02364 -0.03410 0.00000 0.36030 31 A15 0.01382 0.01017 0.00015 0.36032 32 A16 -0.11744 -0.10900 -0.00079 0.36050 33 A17 -0.02357 -0.03402 0.00001 0.36058 34 A18 0.00919 0.02012 -0.00004 0.36058 35 A19 0.02620 0.01683 0.00008 0.36062 36 A20 0.02028 0.02851 0.00173 0.36272 37 A21 0.01382 0.01017 0.00000 0.36368 38 A22 -0.00323 -0.01260 -0.01113 0.37446 39 A23 0.00601 0.01579 0.00000 0.39743 40 A24 -0.00264 -0.00445 -0.00305 0.40270 41 A25 0.11640 0.11674 0.00000 0.41348 42 A26 0.02473 0.02650 0.01505 0.60222 43 A27 -0.00735 -0.02727 0.000001000.00000 44 A28 -0.02180 -0.02577 0.000001000.00000 45 A29 -0.01515 -0.01466 0.000001000.00000 46 A30 -0.01099 -0.00127 0.000001000.00000 47 D1 0.06840 0.06011 0.000001000.00000 48 D2 0.06668 0.06643 0.000001000.00000 49 D3 0.13179 0.09996 0.000001000.00000 50 D4 0.13007 0.10627 0.000001000.00000 51 D5 -0.02373 -0.03366 0.000001000.00000 52 D6 -0.02545 -0.02735 0.000001000.00000 53 D7 0.00001 0.00003 0.000001000.00000 54 D8 0.00986 0.01361 0.000001000.00000 55 D9 0.01653 0.01218 0.000001000.00000 56 D10 -0.01651 -0.01214 0.000001000.00000 57 D11 -0.00666 0.00144 0.000001000.00000 58 D12 0.00001 0.00001 0.000001000.00000 59 D13 -0.00981 -0.01356 0.000001000.00000 60 D14 0.00004 0.00003 0.000001000.00000 61 D15 0.00671 -0.00141 0.000001000.00000 62 D16 0.06532 0.06911 0.000001000.00000 63 D17 0.12680 0.10912 0.000001000.00000 64 D18 -0.02562 -0.03042 0.000001000.00000 65 D19 0.06614 0.06066 0.000001000.00000 66 D20 0.12762 0.10068 0.000001000.00000 67 D21 -0.02480 -0.03887 0.000001000.00000 68 D22 -0.00001 -0.00001 0.000001000.00000 69 D23 0.01059 0.00074 0.000001000.00000 70 D24 0.01934 0.00439 0.000001000.00000 71 D25 -0.01937 -0.00440 0.000001000.00000 72 D26 -0.00876 -0.00365 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.01064 -0.00077 0.000001000.00000 75 D29 -0.00004 -0.00002 0.000001000.00000 76 D30 0.00871 0.00363 0.000001000.00000 77 D31 -0.06524 -0.06896 0.000001000.00000 78 D32 -0.06587 -0.06053 0.000001000.00000 79 D33 0.02564 0.03051 0.000001000.00000 80 D34 0.02501 0.03894 0.000001000.00000 81 D35 -0.12676 -0.10904 0.000001000.00000 82 D36 -0.12739 -0.10061 0.000001000.00000 83 D37 -0.06848 -0.06026 0.000001000.00000 84 D38 0.02370 0.03357 0.000001000.00000 85 D39 -0.13183 -0.10005 0.000001000.00000 86 D40 -0.06695 -0.06656 0.000001000.00000 87 D41 0.02523 0.02728 0.000001000.00000 88 D42 -0.13030 -0.10634 0.000001000.00000 RFO step: Lambda0=3.615672241D-05 Lambda=-2.05688638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.05599000 RMS(Int)= 0.00158781 Iteration 2 RMS(Cart)= 0.00228682 RMS(Int)= 0.00059247 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00059247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60434 -0.00041 0.00000 0.00052 0.00053 2.60487 R2 4.55856 -0.01024 0.00000 -0.16890 -0.16880 4.38976 R3 2.02650 0.00005 0.00000 -0.00007 -0.00007 2.02644 R4 2.02997 -0.00130 0.00000 -0.00111 -0.00111 2.02886 R5 2.59066 0.00061 0.00000 0.00207 0.00205 2.59272 R6 2.03049 -0.00071 0.00000 0.00173 0.00173 2.03222 R7 4.68013 -0.00888 0.00000 -0.20488 -0.20498 4.47515 R8 2.02759 0.00029 0.00000 -0.00070 -0.00070 2.02689 R9 2.03184 -0.00116 0.00000 -0.00195 -0.00195 2.02989 R10 2.59067 0.00061 0.00000 0.00206 0.00205 2.59272 R11 2.03184 -0.00116 0.00000 -0.00195 -0.00195 2.02989 R12 2.02760 0.00029 0.00000 -0.00070 -0.00070 2.02689 R13 2.60434 -0.00041 0.00000 0.00052 0.00053 2.60487 R14 2.03049 -0.00071 0.00000 0.00173 0.00173 2.03222 R15 2.02997 -0.00130 0.00000 -0.00111 -0.00111 2.02886 R16 2.02650 0.00005 0.00000 -0.00006 -0.00006 2.02644 A1 1.67684 0.00214 0.00000 0.03734 0.03570 1.71254 A2 2.11210 0.00033 0.00000 -0.00274 -0.00258 2.10952 A3 2.08452 -0.00013 0.00000 0.00226 0.00237 2.08689 A4 1.75649 -0.00027 0.00000 -0.00858 -0.00781 1.74868 A5 1.58468 -0.00215 0.00000 -0.01441 -0.01412 1.57056 A6 2.03218 -0.00016 0.00000 -0.00501 -0.00524 2.02695 A7 2.09141 0.01507 0.00000 0.03235 0.03153 2.12294 A8 2.08696 -0.00786 0.00000 -0.01940 -0.01951 2.06746 A9 2.09057 -0.00778 0.00000 -0.02054 -0.02061 2.06996 A10 1.65386 0.00185 0.00000 0.04436 0.04274 1.69660 A11 2.11229 0.00067 0.00000 -0.00173 -0.00108 2.11121 A12 2.08261 0.00014 0.00000 0.00533 0.00586 2.08847 A13 1.82715 -0.00292 0.00000 -0.04052 -0.03966 1.78749 A14 1.62432 -0.00457 0.00000 -0.04418 -0.04412 1.58020 A15 1.99991 0.00156 0.00000 0.01305 0.01142 2.01134 A16 1.65383 0.00185 0.00000 0.04438 0.04276 1.69659 A17 1.62444 -0.00457 0.00000 -0.04423 -0.04417 1.58027 A18 1.82708 -0.00291 0.00000 -0.04050 -0.03964 1.78743 A19 2.08260 0.00014 0.00000 0.00533 0.00586 2.08846 A20 2.11230 0.00067 0.00000 -0.00173 -0.00108 2.11121 A21 1.99992 0.00156 0.00000 0.01306 0.01142 2.01134 A22 2.09142 0.01507 0.00000 0.03235 0.03153 2.12294 A23 2.09056 -0.00778 0.00000 -0.02053 -0.02060 2.06996 A24 2.08697 -0.00786 0.00000 -0.01941 -0.01951 2.06746 A25 1.67686 0.00214 0.00000 0.03732 0.03568 1.71255 A26 1.58458 -0.00214 0.00000 -0.01437 -0.01407 1.57051 A27 1.75654 -0.00027 0.00000 -0.00859 -0.00782 1.74872 A28 2.08454 -0.00013 0.00000 0.00226 0.00236 2.08690 A29 2.11210 0.00033 0.00000 -0.00274 -0.00259 2.10951 A30 2.03218 -0.00016 0.00000 -0.00501 -0.00523 2.02694 D1 1.41295 -0.00644 0.00000 -0.08064 -0.08119 1.33176 D2 -1.54778 -0.00204 0.00000 -0.03072 -0.03084 -1.57862 D3 -3.01499 -0.00527 0.00000 -0.06719 -0.06773 -3.08272 D4 0.30747 -0.00087 0.00000 -0.01726 -0.01738 0.29008 D5 -0.23402 -0.00516 0.00000 -0.08573 -0.08580 -0.31982 D6 3.08844 -0.00076 0.00000 -0.03581 -0.03545 3.05298 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D8 -2.08951 0.00024 0.00000 -0.00326 -0.00313 -2.09264 D9 2.14982 0.00090 0.00000 0.00597 0.00596 2.15578 D10 -2.14988 -0.00090 0.00000 -0.00596 -0.00595 -2.15582 D11 2.04384 -0.00066 0.00000 -0.00922 -0.00908 2.03475 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.08943 -0.00024 0.00000 0.00328 0.00315 2.09258 D14 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D15 -2.04390 0.00066 0.00000 0.00924 0.00909 -2.03480 D16 -1.39978 0.00637 0.00000 0.07596 0.07668 -1.32310 D17 2.95826 0.00844 0.00000 0.09562 0.09620 3.05446 D18 0.27958 0.00217 0.00000 0.05112 0.05116 0.33073 D19 1.56058 0.00196 0.00000 0.02607 0.02639 1.58696 D20 -0.36457 0.00403 0.00000 0.04573 0.04591 -0.31866 D21 -3.04325 -0.00224 0.00000 0.00123 0.00086 -3.04239 D22 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D23 2.09046 -0.00023 0.00000 0.00465 0.00393 2.09439 D24 -2.16096 -0.00060 0.00000 -0.00345 -0.00284 -2.16380 D25 2.16093 0.00060 0.00000 0.00346 0.00284 2.16377 D26 -2.03176 0.00037 0.00000 0.00809 0.00676 -2.02500 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09053 0.00023 0.00000 -0.00463 -0.00390 -2.09443 D29 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D30 2.03173 -0.00037 0.00000 -0.00808 -0.00675 2.02498 D31 1.39981 -0.00637 0.00000 -0.07596 -0.07669 1.32312 D32 -1.56056 -0.00195 0.00000 -0.02607 -0.02639 -1.58695 D33 -0.27966 -0.00216 0.00000 -0.05108 -0.05112 -0.33078 D34 3.04315 0.00225 0.00000 -0.00119 -0.00082 3.04233 D35 -2.95834 -0.00843 0.00000 -0.09559 -0.09617 -3.05451 D36 0.36448 -0.00402 0.00000 -0.04569 -0.04588 0.31860 D37 -1.41294 0.00644 0.00000 0.08065 0.08119 -1.33174 D38 0.23393 0.00517 0.00000 0.08578 0.08585 0.31978 D39 3.01492 0.00527 0.00000 0.06722 0.06777 3.08268 D40 1.54781 0.00204 0.00000 0.03073 0.03084 1.57865 D41 -3.08852 0.00077 0.00000 0.03586 0.03550 -3.05301 D42 -0.30753 0.00087 0.00000 0.01730 0.01742 -0.29011 Item Value Threshold Converged? Maximum Force 0.015070 0.000015 NO RMS Force 0.004088 0.000010 NO Maximum Displacement 0.161304 0.000060 NO RMS Displacement 0.056957 0.000040 NO Predicted change in Energy=-1.040871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298653 -2.610834 -0.544196 2 6 0 -0.935306 -1.389969 -0.609413 3 6 0 -0.390385 -0.329562 -1.288384 4 6 0 1.255800 0.236889 0.317022 5 6 0 0.950185 -0.741147 1.229408 6 6 0 1.316085 -2.055183 1.030616 7 1 0 -0.760203 -3.446600 -0.055944 8 1 0 -1.760920 -1.206469 0.054804 9 1 0 0.235415 -0.519477 2.001716 10 1 0 2.087612 -2.288870 0.321525 11 1 0 1.118348 -2.800145 1.776173 12 1 0 0.473263 -2.844356 -1.252918 13 1 0 -0.930206 0.590572 -1.399678 14 1 0 0.372639 -0.504822 -2.023859 15 1 0 2.032925 0.066461 -0.404695 16 1 0 1.036543 1.267343 0.518346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378438 0.000000 3 C 2.401340 1.372008 0.000000 4 C 3.356717 2.881995 2.368147 0.000000 5 C 2.863738 2.712436 2.881980 1.372007 0.000000 6 C 2.322963 2.863733 3.356720 2.401343 1.378438 7 H 1.072345 2.136988 3.372180 4.215621 3.449207 8 H 2.114064 1.075404 2.109855 3.354496 2.991038 9 H 3.337765 2.991043 3.354468 2.109851 1.075405 10 H 2.558787 3.288267 3.545584 2.659208 2.124485 11 H 2.725407 3.449219 4.215634 3.372179 2.136985 12 H 1.073626 2.124478 2.659198 3.545582 3.288295 13 H 3.373383 2.132390 1.072586 2.801923 3.495917 14 H 2.659947 2.120109 1.074171 2.609565 3.312575 15 H 3.552974 3.312627 2.609631 1.074171 2.120106 16 H 4.236980 3.495902 2.801875 1.072585 2.132392 6 7 8 9 10 6 C 0.000000 7 H 2.725366 0.000000 8 H 3.337736 2.455990 0.000000 9 H 2.114066 3.713929 2.871895 0.000000 10 H 1.073626 3.097236 4.006735 3.063401 0.000000 11 H 1.072345 2.702500 3.713906 2.455990 1.821229 12 H 2.558841 1.821231 3.063394 4.006779 2.322404 13 H 4.237000 4.258319 2.456616 3.763026 4.512311 14 H 3.552960 3.716191 3.060265 4.027940 3.409514 15 H 2.659953 4.501643 4.027996 3.060258 2.465354 16 H 3.373387 5.077337 3.763032 2.456607 3.713507 11 12 13 14 15 11 H 0.000000 12 H 3.097334 0.000000 13 H 5.077358 3.713489 0.000000 14 H 4.501647 2.465339 1.812980 0.000000 15 H 3.716190 3.409529 3.169358 2.388432 0.000000 16 H 4.258319 4.512286 2.829299 3.169250 1.812981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161483 1.200910 -0.193688 2 6 0 1.356220 -0.001037 0.452448 3 6 0 1.184070 -1.200322 -0.191356 4 6 0 -1.184077 -1.200316 -0.191382 5 6 0 -1.356216 -0.001044 0.452448 6 6 0 -1.161480 1.200919 -0.193659 7 1 0 1.351238 2.130879 0.305386 8 1 0 1.435947 0.000734 1.524892 9 1 0 -1.435948 0.000699 1.524892 10 1 0 -1.161183 1.231605 -1.266847 11 1 0 -1.351262 2.130872 0.305433 12 1 0 1.161220 1.231564 -1.266876 13 1 0 1.414667 -2.126960 0.297119 14 1 0 1.194188 -1.233553 -1.264966 15 1 0 -1.194244 -1.233526 -1.264992 16 1 0 -1.414632 -2.126967 0.297088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5210230 3.4655375 2.2845199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 225.7407579173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 0.000001 -0.000016 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724425. 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) = -231.594105277 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008316837 0.005086649 0.014809815 2 6 -0.001240661 -0.004810114 -0.015757581 3 6 0.002827158 0.002676830 0.007173116 4 6 -0.007558507 -0.000895252 -0.002951265 5 6 0.016410244 0.001265270 0.001456454 6 6 -0.015368095 -0.003064518 -0.008293390 7 1 0.000922408 0.000206192 0.001329432 8 1 -0.001452771 -0.000806269 -0.002256230 9 1 0.002345139 0.000499705 0.001447869 10 1 0.001649445 0.000390924 0.002463031 11 1 -0.001292341 -0.000556268 -0.000829843 12 1 -0.002393711 -0.001001450 -0.001479802 13 1 0.001946690 0.001860827 0.004130875 14 1 -0.000437471 -0.000292611 0.000328960 15 1 -0.000230039 -0.000220576 0.000531101 16 1 -0.004444325 -0.000339340 -0.002102541 ------------------------------------------------------------------- Cartesian Forces: Max 0.016410244 RMS 0.005393353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006998354 RMS 0.002222609 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 --- -0.09952 0.00598 0.01598 0.01610 0.01985 Eigenvalues --- 0.02081 0.03762 0.04208 0.05163 0.05269 Eigenvalues --- 0.05774 0.05899 0.06257 0.06338 0.07025 Eigenvalues --- 0.07474 0.07751 0.07931 0.08129 0.08296 Eigenvalues --- 0.09021 0.09022 0.11381 0.14476 0.15542 Eigenvalues --- 0.15559 0.18368 0.33387 0.36030 0.36030 Eigenvalues --- 0.36032 0.36050 0.36058 0.36058 0.36062 Eigenvalues --- 0.36272 0.36368 0.37435 0.39577 0.40282 Eigenvalues --- 0.41419 0.600591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.61163 -0.60873 0.14918 0.14918 -0.11874 A25 D17 D35 R1 R13 1 -0.11865 -0.11442 0.11434 -0.11129 -0.11129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04735 -0.11129 -0.00297 -0.09952 2 R2 -0.61239 0.61163 0.00000 0.00598 3 R3 0.00325 0.00312 -0.01635 0.01598 4 R4 0.00270 -0.00216 0.00007 0.01610 5 R5 -0.04698 0.14918 0.00000 0.01985 6 R6 0.00002 -0.00163 -0.00538 0.02081 7 R7 0.61918 -0.60873 0.00000 0.03762 8 R8 -0.00311 0.00257 0.00205 0.04208 9 R9 -0.00258 -0.00297 0.00000 0.05163 10 R10 -0.04698 0.14918 -0.00020 0.05269 11 R11 -0.00258 -0.00297 0.00001 0.05774 12 R12 -0.00311 0.00257 -0.00440 0.05899 13 R13 0.04735 -0.11129 -0.00242 0.06257 14 R14 0.00001 -0.00163 0.00000 0.06338 15 R15 0.00270 -0.00215 0.00000 0.07025 16 R16 0.00325 0.00311 0.00364 0.07474 17 A1 0.11664 -0.11874 0.00000 0.07751 18 A2 -0.01592 0.01585 -0.00129 0.07931 19 A3 -0.02330 0.02572 0.00000 0.08129 20 A4 -0.00572 0.02631 0.00338 0.08296 21 A5 0.02255 -0.02355 0.00001 0.09021 22 A6 -0.01112 0.00229 -0.00030 0.09022 23 A7 -0.00261 0.01138 -0.00144 0.11381 24 A8 -0.00099 0.00625 0.00000 0.14476 25 A9 0.00382 -0.01549 0.00000 0.15542 26 A10 -0.11756 0.10480 0.00005 0.15559 27 A11 0.01800 -0.02654 0.00000 0.18368 28 A12 0.02426 -0.01550 0.00608 0.33387 29 A13 0.00759 -0.01482 0.00000 0.36030 30 A14 -0.02112 0.03554 0.00000 0.36030 31 A15 0.01226 -0.00930 0.00003 0.36032 32 A16 -0.11760 0.10486 -0.00029 0.36050 33 A17 -0.02105 0.03546 0.00001 0.36058 34 A18 0.00757 -0.01480 -0.00001 0.36058 35 A19 0.02424 -0.01550 0.00005 0.36062 36 A20 0.01800 -0.02654 0.00063 0.36272 37 A21 0.01227 -0.00930 0.00000 0.36368 38 A22 -0.00263 0.01140 -0.00499 0.37435 39 A23 0.00381 -0.01550 0.00000 0.39577 40 A24 -0.00100 0.00624 -0.00088 0.40282 41 A25 0.11661 -0.11865 0.00000 0.41419 42 A26 0.02261 -0.02366 0.00293 0.60059 43 A27 -0.00573 0.02631 0.000001000.00000 44 A28 -0.02332 0.02571 0.000001000.00000 45 A29 -0.01592 0.01586 0.000001000.00000 46 A30 -0.01111 0.00229 0.000001000.00000 47 D1 0.06518 -0.05092 0.000001000.00000 48 D2 0.06354 -0.05954 0.000001000.00000 49 D3 0.13099 -0.09321 0.000001000.00000 50 D4 0.12934 -0.10183 0.000001000.00000 51 D5 -0.02443 0.04063 0.000001000.00000 52 D6 -0.02608 0.03200 0.000001000.00000 53 D7 0.00002 -0.00003 0.000001000.00000 54 D8 0.01040 -0.01250 0.000001000.00000 55 D9 0.01770 -0.01245 0.000001000.00000 56 D10 -0.01767 0.01241 0.000001000.00000 57 D11 -0.00729 -0.00006 0.000001000.00000 58 D12 0.00001 -0.00001 0.000001000.00000 59 D13 -0.01035 0.01245 0.000001000.00000 60 D14 0.00003 -0.00002 0.000001000.00000 61 D15 0.00733 0.00003 0.000001000.00000 62 D16 0.06180 -0.07034 0.000001000.00000 63 D17 0.12627 -0.11442 0.000001000.00000 64 D18 -0.02697 0.02931 0.000001000.00000 65 D19 0.06283 -0.05891 0.000001000.00000 66 D20 0.12730 -0.10300 0.000001000.00000 67 D21 -0.02594 0.04074 0.000001000.00000 68 D22 -0.00002 0.00002 0.000001000.00000 69 D23 0.01144 -0.00148 0.000001000.00000 70 D24 0.01973 -0.00397 0.000001000.00000 71 D25 -0.01975 0.00399 0.000001000.00000 72 D26 -0.00830 0.00249 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.01149 0.00152 0.000001000.00000 75 D29 -0.00004 0.00002 0.000001000.00000 76 D30 0.00825 -0.00247 0.000001000.00000 77 D31 -0.06172 0.07019 0.000001000.00000 78 D32 -0.06257 0.05879 0.000001000.00000 79 D33 0.02699 -0.02940 0.000001000.00000 80 D34 0.02615 -0.04080 0.000001000.00000 81 D35 -0.12623 0.11434 0.000001000.00000 82 D36 -0.12708 0.10293 0.000001000.00000 83 D37 -0.06526 0.05107 0.000001000.00000 84 D38 0.02440 -0.04055 0.000001000.00000 85 D39 -0.13103 0.09330 0.000001000.00000 86 D40 -0.06380 0.05967 0.000001000.00000 87 D41 0.02586 -0.03194 0.000001000.00000 88 D42 -0.12957 0.10190 0.000001000.00000 RFO step: Lambda0=8.858304103D-05 Lambda=-1.15380926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.05250969 RMS(Int)= 0.00274287 Iteration 2 RMS(Cart)= 0.00422659 RMS(Int)= 0.00055678 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00055676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60487 -0.00093 0.00000 -0.00116 -0.00114 2.60373 R2 4.38976 -0.00700 0.00000 -0.15083 -0.15071 4.23905 R3 2.02644 0.00005 0.00000 0.00051 0.00051 2.02695 R4 2.02886 -0.00053 0.00000 -0.00108 -0.00108 2.02778 R5 2.59272 -0.00141 0.00000 0.00393 0.00391 2.59663 R6 2.03222 -0.00042 0.00000 0.00105 0.00105 2.03327 R7 4.47515 -0.00521 0.00000 -0.21999 -0.22010 4.25505 R8 2.02689 0.00019 0.00000 -0.00015 -0.00015 2.02674 R9 2.02989 -0.00049 0.00000 -0.00221 -0.00221 2.02768 R10 2.59272 -0.00141 0.00000 0.00393 0.00391 2.59663 R11 2.02989 -0.00049 0.00000 -0.00221 -0.00221 2.02768 R12 2.02689 0.00019 0.00000 -0.00015 -0.00015 2.02674 R13 2.60487 -0.00093 0.00000 -0.00116 -0.00113 2.60374 R14 2.03222 -0.00042 0.00000 0.00105 0.00105 2.03327 R15 2.02886 -0.00053 0.00000 -0.00108 -0.00108 2.02778 R16 2.02644 0.00005 0.00000 0.00051 0.00051 2.02695 A1 1.71254 0.00192 0.00000 0.04766 0.04598 1.75853 A2 2.10952 -0.00011 0.00000 -0.00858 -0.00895 2.10057 A3 2.08689 -0.00027 0.00000 0.00061 0.00026 2.08715 A4 1.74868 0.00015 0.00000 0.00219 0.00298 1.75165 A5 1.57056 -0.00092 0.00000 -0.00472 -0.00434 1.56622 A6 2.02695 -0.00008 0.00000 -0.00916 -0.00946 2.01749 A7 2.12294 0.00481 0.00000 0.01484 0.01343 2.13637 A8 2.06746 -0.00274 0.00000 -0.01370 -0.01415 2.05330 A9 2.06996 -0.00266 0.00000 -0.01529 -0.01567 2.05429 A10 1.69660 0.00159 0.00000 0.06096 0.05930 1.75591 A11 2.11121 0.00016 0.00000 -0.00872 -0.00812 2.10309 A12 2.08847 -0.00010 0.00000 0.00193 0.00232 2.09079 A13 1.78749 -0.00138 0.00000 -0.03036 -0.02939 1.75809 A14 1.58020 -0.00236 0.00000 -0.02841 -0.02828 1.55192 A15 2.01134 0.00074 0.00000 0.00483 0.00405 2.01539 A16 1.69659 0.00159 0.00000 0.06098 0.05932 1.75591 A17 1.58027 -0.00237 0.00000 -0.02847 -0.02834 1.55193 A18 1.78743 -0.00137 0.00000 -0.03033 -0.02936 1.75807 A19 2.08846 -0.00010 0.00000 0.00193 0.00232 2.09079 A20 2.11121 0.00016 0.00000 -0.00872 -0.00812 2.10310 A21 2.01134 0.00074 0.00000 0.00483 0.00405 2.01539 A22 2.12294 0.00481 0.00000 0.01484 0.01343 2.13637 A23 2.06996 -0.00266 0.00000 -0.01529 -0.01566 2.05429 A24 2.06746 -0.00274 0.00000 -0.01370 -0.01416 2.05330 A25 1.71255 0.00192 0.00000 0.04766 0.04598 1.75853 A26 1.57051 -0.00091 0.00000 -0.00468 -0.00430 1.56620 A27 1.74872 0.00015 0.00000 0.00217 0.00295 1.75168 A28 2.08690 -0.00027 0.00000 0.00061 0.00026 2.08716 A29 2.10951 -0.00011 0.00000 -0.00858 -0.00895 2.10056 A30 2.02694 -0.00008 0.00000 -0.00916 -0.00946 2.01748 D1 1.33176 -0.00464 0.00000 -0.11015 -0.11051 1.22125 D2 -1.57862 -0.00132 0.00000 -0.03744 -0.03743 -1.61605 D3 -3.08272 -0.00321 0.00000 -0.07846 -0.07908 3.12139 D4 0.29008 0.00010 0.00000 -0.00575 -0.00599 0.28409 D5 -0.31982 -0.00464 0.00000 -0.13244 -0.13240 -0.45222 D6 3.05298 -0.00132 0.00000 -0.05973 -0.05932 2.99367 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -2.09264 0.00027 0.00000 -0.00373 -0.00372 -2.09635 D9 2.15578 0.00052 0.00000 0.00636 0.00654 2.16232 D10 -2.15582 -0.00052 0.00000 -0.00634 -0.00653 -2.16235 D11 2.03475 -0.00025 0.00000 -0.01008 -0.01026 2.02450 D12 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D13 2.09258 -0.00027 0.00000 0.00376 0.00374 2.09632 D14 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 -2.03480 0.00025 0.00000 0.01010 0.01027 -2.02453 D16 -1.32310 0.00476 0.00000 0.10255 0.10321 -1.21988 D17 3.05446 0.00530 0.00000 0.10103 0.10157 -3.12715 D18 0.33073 0.00292 0.00000 0.10529 0.10537 0.43610 D19 1.58696 0.00143 0.00000 0.02995 0.03028 1.61725 D20 -0.31866 0.00196 0.00000 0.02843 0.02864 -0.29002 D21 -3.04239 -0.00042 0.00000 0.03269 0.03244 -3.00995 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D23 2.09439 -0.00032 0.00000 0.00277 0.00238 2.09677 D24 -2.16380 -0.00031 0.00000 -0.00294 -0.00261 -2.16641 D25 2.16377 0.00031 0.00000 0.00295 0.00263 2.16640 D26 -2.02500 -0.00001 0.00000 0.00571 0.00499 -2.02001 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09443 0.00032 0.00000 -0.00275 -0.00236 -2.09679 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.02498 0.00001 0.00000 -0.00570 -0.00498 2.01999 D31 1.32312 -0.00476 0.00000 -0.10257 -0.10323 1.21989 D32 -1.58695 -0.00143 0.00000 -0.02996 -0.03029 -1.61725 D33 -0.33078 -0.00291 0.00000 -0.10526 -0.10534 -0.43611 D34 3.04233 0.00042 0.00000 -0.03265 -0.03240 3.00994 D35 -3.05451 -0.00529 0.00000 -0.10101 -0.10155 3.12713 D36 0.31860 -0.00196 0.00000 -0.02840 -0.02861 0.28999 D37 -1.33174 0.00464 0.00000 0.11015 0.11052 -1.22123 D38 0.31978 0.00464 0.00000 0.13249 0.13245 0.45223 D39 3.08268 0.00322 0.00000 0.07850 0.07911 -3.12139 D40 1.57865 0.00132 0.00000 0.03743 0.03742 1.61607 D41 -3.05301 0.00132 0.00000 0.05977 0.05935 -2.99366 D42 -0.29011 -0.00010 0.00000 0.00578 0.00602 -0.28409 Item Value Threshold Converged? Maximum Force 0.006998 0.000015 NO RMS Force 0.002223 0.000010 NO Maximum Displacement 0.150670 0.000060 NO RMS Displacement 0.054246 0.000040 NO Predicted change in Energy=-6.836021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273895 -2.605804 -0.512531 2 6 0 -0.929766 -1.401273 -0.644335 3 6 0 -0.352188 -0.310561 -1.248356 4 6 0 1.213020 0.228033 0.278105 5 6 0 0.987046 -0.741679 1.225038 6 6 0 1.285411 -2.069233 1.008206 7 1 0 -0.749374 -3.430667 -0.018546 8 1 0 -1.790590 -1.230792 -0.021749 9 1 0 0.314662 -0.506343 2.031395 10 1 0 2.053322 -2.331843 0.306209 11 1 0 1.078167 -2.801778 1.763803 12 1 0 0.500853 -2.866044 -1.207866 13 1 0 -0.886024 0.616669 -1.322717 14 1 0 0.429314 -0.452277 -1.969818 15 1 0 1.966375 0.076621 -0.470805 16 1 0 0.956811 1.250801 0.474491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377837 0.000000 3 C 2.411578 1.374078 0.000000 4 C 3.296461 2.845534 2.251676 0.000000 5 C 2.843252 2.757497 2.845539 1.374077 0.000000 6 C 2.243209 2.843250 3.296472 2.411580 1.377838 7 H 1.072614 2.131336 3.377166 4.162340 3.433994 8 H 2.105205 1.075962 2.102472 3.352574 3.083662 9 H 3.350477 3.083671 3.352579 2.102470 1.075962 10 H 2.482203 3.266238 3.505529 2.694414 2.123632 11 H 2.654840 3.433998 4.162353 3.377165 2.131333 12 H 1.073057 2.123627 2.694404 3.505510 3.266242 13 H 3.378674 2.129368 1.072504 2.668268 3.441593 14 H 2.693672 2.122404 1.073003 2.475919 3.256060 15 H 3.495134 3.256059 2.475930 1.073003 2.122401 16 H 4.166805 3.441576 2.668246 1.072504 2.129369 6 7 8 9 10 6 C 0.000000 7 H 2.654821 0.000000 8 H 3.350458 2.433842 0.000000 9 H 2.105206 3.726406 3.028582 0.000000 10 H 1.073057 3.027868 4.011923 3.054776 0.000000 11 H 1.072614 2.629102 3.726387 2.433838 1.815585 12 H 2.482220 1.815586 3.054772 4.011940 2.233373 13 H 4.166821 4.254464 2.433901 3.735354 4.470669 14 H 3.495150 3.750677 3.054346 4.003220 3.369046 15 H 2.693673 4.458801 4.003219 3.054342 2.532195 16 H 3.378677 5.007025 3.735341 2.433898 3.750466 11 12 13 14 15 11 H 0.000000 12 H 3.027910 0.000000 13 H 5.007039 3.750454 0.000000 14 H 4.458822 2.532184 1.814248 0.000000 15 H 3.750676 3.369019 3.025489 2.211183 0.000000 16 H 4.254463 4.470642 2.651061 3.025455 1.814250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121584 1.206327 -0.184200 2 6 0 1.378747 -0.001067 0.427765 3 6 0 1.125860 -1.205248 -0.183863 4 6 0 -1.125815 -1.205281 -0.183875 5 6 0 -1.378750 -0.001116 0.427761 6 6 0 -1.121625 1.206295 -0.184189 7 1 0 1.314508 2.127103 0.331021 8 1 0 1.514282 -0.000917 1.495157 9 1 0 -1.514300 -0.000983 1.495150 10 1 0 -1.116704 1.266832 -1.255526 11 1 0 -1.314594 2.127054 0.331045 12 1 0 1.116669 1.266845 -1.255537 13 1 0 1.325577 -2.127344 0.326153 14 1 0 1.105614 -1.265316 -1.254992 15 1 0 -1.105569 -1.265338 -1.255005 16 1 0 -1.325484 -2.127392 0.326135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5205168 3.6056445 2.3251712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 227.2393490026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000001 -0.000009 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.600563351 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006043349 0.002934102 0.008197331 2 6 -0.002099736 -0.002225053 -0.005895936 3 6 0.004232132 0.002342448 0.005685495 4 6 -0.005995841 -0.001175853 -0.004289573 5 6 0.006225915 0.000639932 0.002224591 6 6 -0.008497423 -0.002068901 -0.005985197 7 1 0.000152659 -0.000146628 0.000360629 8 1 -0.001042254 -0.000463331 -0.001403934 9 1 0.001441858 0.000391052 0.001018851 10 1 0.001675572 0.000314349 0.001434715 11 1 -0.000286682 -0.000298213 -0.000067656 12 1 -0.001399831 -0.000744564 -0.001564657 13 1 0.000299652 0.000616803 0.000875509 14 1 -0.001640142 -0.000750337 -0.001820609 15 1 0.001909623 0.000471656 0.001641193 16 1 -0.001018850 0.000162538 -0.000410752 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497423 RMS 0.003084755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346375 RMS 0.000930460 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 --- -0.10009 0.00596 0.01515 0.01574 0.02020 Eigenvalues --- 0.02129 0.03885 0.04204 0.05037 0.05184 Eigenvalues --- 0.05925 0.06094 0.06332 0.06353 0.06762 Eigenvalues --- 0.07570 0.07866 0.08061 0.08229 0.08266 Eigenvalues --- 0.08804 0.09381 0.11655 0.15183 0.15289 Eigenvalues --- 0.15291 0.18910 0.33357 0.36030 0.36030 Eigenvalues --- 0.36032 0.36053 0.36058 0.36058 0.36062 Eigenvalues --- 0.36272 0.36368 0.37431 0.39485 0.40267 Eigenvalues --- 0.41514 0.594581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.62092 -0.60401 0.14930 0.14930 -0.11967 A25 D17 D35 R1 R13 1 -0.11958 -0.11658 0.11650 -0.11125 -0.11125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04600 -0.11125 -0.00189 -0.10009 2 R2 -0.61632 0.62092 0.00000 0.00596 3 R3 0.00320 0.00314 0.00001 0.01515 4 R4 0.00266 -0.00207 -0.00790 0.01574 5 R5 -0.04590 0.14930 0.00000 0.02020 6 R6 0.00000 -0.00170 -0.00242 0.02129 7 R7 0.61819 -0.60401 0.00000 0.03885 8 R8 -0.00316 0.00266 0.00043 0.04204 9 R9 -0.00263 -0.00284 -0.00025 0.05037 10 R10 -0.04590 0.14930 0.00000 0.05184 11 R11 -0.00263 -0.00284 -0.00008 0.05925 12 R12 -0.00317 0.00266 0.00000 0.06094 13 R13 0.04600 -0.11125 0.00000 0.06332 14 R14 0.00000 -0.00169 0.00038 0.06353 15 R15 0.00266 -0.00207 0.00000 0.06762 16 R16 0.00319 0.00314 -0.00025 0.07570 17 A1 0.11737 -0.11967 0.00000 0.07866 18 A2 -0.01817 0.01878 0.00059 0.08061 19 A3 -0.02706 0.02734 0.00000 0.08229 20 A4 -0.00478 0.02432 0.00098 0.08266 21 A5 0.02071 -0.02143 0.00000 0.08804 22 A6 -0.01224 0.00429 -0.00022 0.09381 23 A7 -0.00052 0.01131 0.00119 0.11655 24 A8 0.00067 0.00811 0.00000 0.15183 25 A9 -0.00005 -0.01598 0.00000 0.15289 26 A10 -0.11754 0.10115 0.00011 0.15291 27 A11 0.01811 -0.02670 0.00000 0.18910 28 A12 0.02560 -0.01626 -0.00029 0.33357 29 A13 0.00554 -0.01060 0.00000 0.36030 30 A14 -0.02016 0.03599 0.00000 0.36030 31 A15 0.01199 -0.00935 -0.00006 0.36032 32 A16 -0.11758 0.10120 0.00058 0.36053 33 A17 -0.02010 0.03591 0.00003 0.36058 34 A18 0.00553 -0.01058 0.00005 0.36058 35 A19 0.02557 -0.01625 0.00025 0.36062 36 A20 0.01812 -0.02670 -0.00014 0.36272 37 A21 0.01199 -0.00935 0.00000 0.36368 38 A22 -0.00054 0.01132 0.00026 0.37431 39 A23 -0.00007 -0.01599 0.00000 0.39485 40 A24 0.00065 0.00810 -0.00060 0.40267 41 A25 0.11733 -0.11958 0.00000 0.41514 42 A26 0.02078 -0.02153 0.00050 0.59458 43 A27 -0.00480 0.02432 0.000001000.00000 44 A28 -0.02708 0.02734 0.000001000.00000 45 A29 -0.01816 0.01878 0.000001000.00000 46 A30 -0.01223 0.00429 0.000001000.00000 47 D1 0.06106 -0.04334 0.000001000.00000 48 D2 0.06068 -0.05354 0.000001000.00000 49 D3 0.12817 -0.08783 0.000001000.00000 50 D4 0.12778 -0.09802 0.000001000.00000 51 D5 -0.02585 0.04569 0.000001000.00000 52 D6 -0.02623 0.03549 0.000001000.00000 53 D7 0.00002 -0.00004 0.000001000.00000 54 D8 0.01092 -0.01080 0.000001000.00000 55 D9 0.01962 -0.01289 0.000001000.00000 56 D10 -0.01959 0.01284 0.000001000.00000 57 D11 -0.00869 0.00208 0.000001000.00000 58 D12 0.00001 -0.00001 0.000001000.00000 59 D13 -0.01087 0.01074 0.000001000.00000 60 D14 0.00003 -0.00002 0.000001000.00000 61 D15 0.00873 -0.00211 0.000001000.00000 62 D16 0.06023 -0.07067 0.000001000.00000 63 D17 0.12714 -0.11658 0.000001000.00000 64 D18 -0.02685 0.02755 0.000001000.00000 65 D19 0.06073 -0.05650 0.000001000.00000 66 D20 0.12764 -0.10241 0.000001000.00000 67 D21 -0.02635 0.04173 0.000001000.00000 68 D22 -0.00002 0.00002 0.000001000.00000 69 D23 0.01175 -0.00040 0.000001000.00000 70 D24 0.02033 -0.00346 0.000001000.00000 71 D25 -0.02036 0.00348 0.000001000.00000 72 D26 -0.00859 0.00306 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.01180 0.00044 0.000001000.00000 75 D29 -0.00003 0.00002 0.000001000.00000 76 D30 0.00855 -0.00304 0.000001000.00000 77 D31 -0.06015 0.07053 0.000001000.00000 78 D32 -0.06047 0.05637 0.000001000.00000 79 D33 0.02688 -0.02764 0.000001000.00000 80 D34 0.02656 -0.04180 0.000001000.00000 81 D35 -0.12710 0.11650 0.000001000.00000 82 D36 -0.12742 0.10234 0.000001000.00000 83 D37 -0.06114 0.04349 0.000001000.00000 84 D38 0.02582 -0.04562 0.000001000.00000 85 D39 -0.12821 0.08791 0.000001000.00000 86 D40 -0.06094 0.05367 0.000001000.00000 87 D41 0.02602 -0.03543 0.000001000.00000 88 D42 -0.12801 0.09809 0.000001000.00000 RFO step: Lambda0=3.554652791D-05 Lambda=-3.51387127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03395669 RMS(Int)= 0.00084652 Iteration 2 RMS(Cart)= 0.00136355 RMS(Int)= 0.00033417 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00033417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60373 0.00035 0.00000 0.00356 0.00357 2.60731 R2 4.23905 -0.00435 0.00000 -0.14642 -0.14636 4.09269 R3 2.02695 0.00021 0.00000 0.00171 0.00171 2.02865 R4 2.02778 0.00018 0.00000 0.00049 0.00049 2.02827 R5 2.59663 0.00048 0.00000 0.01093 0.01092 2.60755 R6 2.03327 -0.00005 0.00000 0.00067 0.00067 2.03395 R7 4.25505 -0.00219 0.00000 -0.18957 -0.18963 4.06542 R8 2.02674 0.00032 0.00000 0.00161 0.00161 2.02835 R9 2.02768 0.00013 0.00000 -0.00061 -0.00061 2.02707 R10 2.59663 0.00048 0.00000 0.01093 0.01092 2.60755 R11 2.02768 0.00013 0.00000 -0.00061 -0.00061 2.02707 R12 2.02674 0.00032 0.00000 0.00161 0.00161 2.02835 R13 2.60374 0.00035 0.00000 0.00356 0.00357 2.60731 R14 2.03327 -0.00005 0.00000 0.00067 0.00067 2.03395 R15 2.02778 0.00018 0.00000 0.00049 0.00049 2.02827 R16 2.02695 0.00021 0.00000 0.00171 0.00171 2.02865 A1 1.75853 0.00097 0.00000 0.03474 0.03422 1.79274 A2 2.10057 -0.00006 0.00000 -0.00803 -0.00855 2.09202 A3 2.08715 -0.00040 0.00000 -0.00411 -0.00476 2.08240 A4 1.75165 -0.00010 0.00000 0.00708 0.00737 1.75902 A5 1.56622 0.00041 0.00000 0.01090 0.01106 1.57728 A6 2.01749 -0.00009 0.00000 -0.01032 -0.01070 2.00678 A7 2.13637 -0.00004 0.00000 -0.00159 -0.00218 2.13418 A8 2.05330 -0.00018 0.00000 -0.00459 -0.00478 2.04852 A9 2.05429 -0.00007 0.00000 -0.00563 -0.00580 2.04849 A10 1.75591 0.00054 0.00000 0.04275 0.04218 1.79808 A11 2.10309 0.00009 0.00000 -0.00863 -0.00911 2.09398 A12 2.09079 -0.00056 0.00000 -0.00884 -0.00994 2.08085 A13 1.75809 -0.00019 0.00000 -0.00255 -0.00213 1.75597 A14 1.55192 0.00064 0.00000 0.01959 0.01983 1.57175 A15 2.01539 0.00005 0.00000 -0.00734 -0.00779 2.00760 A16 1.75591 0.00054 0.00000 0.04275 0.04218 1.79809 A17 1.55193 0.00064 0.00000 0.01957 0.01981 1.57174 A18 1.75807 -0.00019 0.00000 -0.00252 -0.00210 1.75597 A19 2.09079 -0.00056 0.00000 -0.00884 -0.00994 2.08085 A20 2.10310 0.00009 0.00000 -0.00863 -0.00911 2.09399 A21 2.01539 0.00005 0.00000 -0.00734 -0.00780 2.00760 A22 2.13637 -0.00004 0.00000 -0.00160 -0.00219 2.13418 A23 2.05429 -0.00007 0.00000 -0.00563 -0.00579 2.04850 A24 2.05330 -0.00018 0.00000 -0.00459 -0.00478 2.04852 A25 1.75853 0.00097 0.00000 0.03475 0.03422 1.79275 A26 1.56620 0.00041 0.00000 0.01092 0.01107 1.57728 A27 1.75168 -0.00010 0.00000 0.00706 0.00735 1.75902 A28 2.08716 -0.00040 0.00000 -0.00412 -0.00476 2.08240 A29 2.10056 -0.00006 0.00000 -0.00803 -0.00854 2.09202 A30 2.01748 -0.00009 0.00000 -0.01032 -0.01070 2.00678 D1 1.22125 -0.00138 0.00000 -0.07911 -0.07925 1.14200 D2 -1.61605 -0.00025 0.00000 -0.03350 -0.03352 -1.64956 D3 3.12139 -0.00086 0.00000 -0.04990 -0.05020 3.07119 D4 0.28409 0.00026 0.00000 -0.00429 -0.00447 0.27962 D5 -0.45222 -0.00233 0.00000 -0.11142 -0.11130 -0.56353 D6 2.99367 -0.00121 0.00000 -0.06582 -0.06558 2.92809 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 -2.09635 0.00022 0.00000 -0.00179 -0.00193 -2.09828 D9 2.16232 0.00024 0.00000 0.00594 0.00603 2.16835 D10 -2.16235 -0.00024 0.00000 -0.00593 -0.00601 -2.16836 D11 2.02450 -0.00002 0.00000 -0.00773 -0.00795 2.01655 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 2.09632 -0.00022 0.00000 0.00181 0.00195 2.09827 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -2.02453 0.00002 0.00000 0.00775 0.00797 -2.01656 D16 -1.21988 0.00160 0.00000 0.07493 0.07521 -1.14468 D17 -3.12715 0.00142 0.00000 0.05208 0.05243 -3.07472 D18 0.43610 0.00254 0.00000 0.12113 0.12090 0.55700 D19 1.61725 0.00046 0.00000 0.02947 0.02965 1.64689 D20 -0.29002 0.00028 0.00000 0.00662 0.00687 -0.28314 D21 -3.00995 0.00139 0.00000 0.07567 0.07535 -2.93461 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09677 -0.00039 0.00000 -0.00128 -0.00084 2.09593 D24 -2.16641 -0.00022 0.00000 -0.00501 -0.00492 -2.17133 D25 2.16640 0.00022 0.00000 0.00502 0.00492 2.17132 D26 -2.02001 -0.00017 0.00000 0.00373 0.00407 -2.01593 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09679 0.00039 0.00000 0.00130 0.00086 -2.09593 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 2.01999 0.00017 0.00000 -0.00372 -0.00407 2.01593 D31 1.21989 -0.00160 0.00000 -0.07495 -0.07522 1.14467 D32 -1.61725 -0.00046 0.00000 -0.02949 -0.02966 -1.64691 D33 -0.43611 -0.00254 0.00000 -0.12112 -0.12089 -0.55700 D34 3.00994 -0.00139 0.00000 -0.07566 -0.07533 2.93460 D35 3.12713 -0.00142 0.00000 -0.05206 -0.05241 3.07471 D36 0.28999 -0.00028 0.00000 -0.00661 -0.00686 0.28313 D37 -1.22123 0.00138 0.00000 0.07911 0.07924 -1.14198 D38 0.45223 0.00233 0.00000 0.11144 0.11132 0.56355 D39 -3.12139 0.00086 0.00000 0.04991 0.05021 -3.07118 D40 1.61607 0.00025 0.00000 0.03350 0.03352 1.64959 D41 -2.99366 0.00121 0.00000 0.06583 0.06559 -2.92807 D42 -0.28409 -0.00026 0.00000 0.00431 0.00449 -0.27960 Item Value Threshold Converged? Maximum Force 0.004346 0.000015 NO RMS Force 0.000930 0.000010 NO Maximum Displacement 0.104231 0.000060 NO RMS Displacement 0.034063 0.000040 NO Predicted change in Energy=-2.039964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249648 -2.598007 -0.483023 2 6 0 -0.922769 -1.406858 -0.661119 3 6 0 -0.319882 -0.295088 -1.212930 4 6 0 1.175563 0.219509 0.245508 5 6 0 1.004956 -0.743506 1.218901 6 6 0 1.255823 -2.079956 0.985203 7 1 0 -0.736283 -3.418588 0.009188 8 1 0 -1.811363 -1.248163 -0.074879 9 1 0 0.369819 -0.497593 2.052321 10 1 0 2.031898 -2.356464 0.297268 11 1 0 1.048448 -2.804434 1.749772 12 1 0 0.516752 -2.877836 -1.180397 13 1 0 -0.859197 0.630649 -1.278079 14 1 0 0.445583 -0.427354 -1.952667 15 1 0 1.942446 0.087730 -0.492845 16 1 0 0.910998 1.239790 0.448302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379727 0.000000 3 C 2.416844 1.379855 0.000000 4 C 3.240429 2.805359 2.151327 0.000000 5 C 2.812428 2.773199 2.805366 1.379854 0.000000 6 C 2.165758 2.812420 3.240431 2.416844 1.379728 7 H 1.073517 2.128649 3.379824 4.116643 3.413412 8 H 2.104190 1.076319 2.104287 3.343416 3.140095 9 H 3.350142 3.140113 3.343436 2.104289 1.076319 10 H 2.423355 3.248125 3.472872 2.715074 2.122652 11 H 2.590953 3.413402 4.116643 3.379823 2.128648 12 H 1.073314 2.122651 2.715070 3.472864 3.248128 13 H 3.380515 2.129816 1.073356 2.574995 3.405624 14 H 2.711998 2.121299 1.072680 2.404844 3.235999 15 H 3.466779 3.235980 2.404829 1.072680 2.121300 16 H 4.116206 3.405622 2.574998 1.073356 2.129816 6 7 8 9 10 6 C 0.000000 7 H 2.590951 0.000000 8 H 3.350117 2.423553 0.000000 9 H 2.104191 3.732301 3.137816 0.000000 10 H 1.073314 2.978913 4.017148 3.049282 0.000000 11 H 1.073517 2.567505 3.732271 2.423549 1.810420 12 H 2.423358 1.810420 3.049283 4.017165 2.179676 13 H 4.116204 4.250704 2.425746 3.724913 4.445559 14 H 3.466795 3.767381 3.048544 4.006320 3.361557 15 H 2.711999 4.440934 4.006293 3.048545 2.570285 16 H 3.380516 4.960529 3.724899 2.425748 3.769917 11 12 13 14 15 11 H 0.000000 12 H 2.978922 0.000000 13 H 4.960523 3.769913 0.000000 14 H 4.440947 2.570278 1.810218 0.000000 15 H 3.767383 3.361534 2.959824 2.153367 0.000000 16 H 4.250702 4.445553 2.546573 2.959837 1.810218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082877 1.208683 -0.178057 2 6 0 1.386596 -0.000652 0.412630 3 6 0 1.075670 -1.208150 -0.178362 4 6 0 -1.075658 -1.208156 -0.178367 5 6 0 -1.386603 -0.000662 0.412623 6 6 0 -1.082881 1.208677 -0.178056 7 1 0 1.283747 2.124432 0.344907 8 1 0 1.568892 -0.001317 1.473398 9 1 0 -1.568924 -0.001331 1.473387 10 1 0 -1.089840 1.287097 -1.248479 11 1 0 -1.283758 2.124421 0.344915 12 1 0 1.089837 1.287095 -1.248481 13 1 0 1.273292 -2.126257 0.341368 14 1 0 1.076701 -1.283150 -1.248416 15 1 0 -1.076666 -1.283154 -1.248421 16 1 0 -1.273281 -2.126267 0.341356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5244499 3.7414155 2.3693495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.6149322353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000001 0.000007 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602591788 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000789350 0.001814348 0.001280226 2 6 -0.002307826 -0.002087901 -0.001473840 3 6 0.002698714 0.000966813 0.002782058 4 6 -0.002852400 -0.000943326 -0.002633406 5 6 0.002005916 -0.000604420 0.002733238 6 6 -0.001783094 0.000929396 -0.001228268 7 1 -0.000197545 -0.000065220 -0.000234554 8 1 0.000021600 0.000025116 0.000120623 9 1 -0.000121790 -0.000024061 -0.000019279 10 1 0.000918741 0.000270941 0.000429607 11 1 0.000236464 0.000083947 0.000188329 12 1 -0.000464425 -0.000205119 -0.000919372 13 1 -0.000556116 -0.000226919 -0.000532493 14 1 -0.000978545 -0.000563163 -0.001992045 15 1 0.002032343 0.000472761 0.000944418 16 1 0.000558611 0.000156806 0.000554759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852400 RMS 0.001298655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515053 RMS 0.000576442 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 --- -0.10077 0.00599 0.01441 0.01515 0.02045 Eigenvalues --- 0.02135 0.04042 0.04221 0.04824 0.05248 Eigenvalues --- 0.05892 0.06332 0.06395 0.06460 0.06584 Eigenvalues --- 0.07508 0.07868 0.08155 0.08304 0.08305 Eigenvalues --- 0.08746 0.09689 0.11885 0.15088 0.15102 Eigenvalues --- 0.15768 0.19247 0.33254 0.36030 0.36030 Eigenvalues --- 0.36033 0.36053 0.36058 0.36058 0.36062 Eigenvalues --- 0.36272 0.36368 0.37394 0.39391 0.40243 Eigenvalues --- 0.41554 0.589861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.61979 -0.60978 0.14970 0.14970 -0.11764 A25 D17 D35 R13 R1 1 -0.11756 -0.11334 0.11325 -0.11120 -0.11120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04498 -0.11120 0.00061 -0.10077 2 R2 -0.61989 0.61979 0.00000 0.00599 3 R3 0.00316 0.00319 0.00000 0.01441 4 R4 0.00262 -0.00199 -0.00190 0.01515 5 R5 -0.04510 0.14970 0.00000 0.02045 6 R6 0.00000 -0.00167 0.00046 0.02135 7 R7 0.61587 -0.60978 0.00000 0.04042 8 R8 -0.00320 0.00272 0.00136 0.04221 9 R9 -0.00267 -0.00266 0.00033 0.04824 10 R10 -0.04510 0.14970 0.00000 0.05248 11 R11 -0.00267 -0.00266 0.00127 0.05892 12 R12 -0.00321 0.00272 0.00000 0.06332 13 R13 0.04498 -0.11120 0.00000 0.06395 14 R14 0.00000 -0.00167 0.00185 0.06460 15 R15 0.00262 -0.00199 0.00000 0.06584 16 R16 0.00316 0.00318 0.00205 0.07508 17 A1 0.11786 -0.11764 0.00000 0.07868 18 A2 -0.02064 0.02097 0.00097 0.08155 19 A3 -0.03140 0.02942 0.00118 0.08304 20 A4 -0.00428 0.02346 -0.00005 0.08305 21 A5 0.02030 -0.01981 0.00000 0.08746 22 A6 -0.01383 0.00574 0.00005 0.09689 23 A7 0.00091 0.01090 0.00104 0.11885 24 A8 0.00162 0.00897 0.00015 0.15088 25 A9 -0.00269 -0.01647 0.00000 0.15102 26 A10 -0.11733 0.10132 0.00000 0.15768 27 A11 0.02089 -0.03030 0.00000 0.19247 28 A12 0.03113 -0.02030 -0.00125 0.33254 29 A13 0.00395 -0.00805 0.00002 0.36030 30 A14 -0.02100 0.03705 0.00000 0.36030 31 A15 0.01367 -0.01186 0.00042 0.36033 32 A16 -0.11736 0.10137 0.00060 0.36053 33 A17 -0.02093 0.03698 0.00004 0.36058 34 A18 0.00394 -0.00803 0.00005 0.36058 35 A19 0.03110 -0.02030 0.00033 0.36062 36 A20 0.02090 -0.03030 -0.00053 0.36272 37 A21 0.01368 -0.01186 0.00000 0.36368 38 A22 0.00090 0.01091 0.00135 0.37394 39 A23 -0.00271 -0.01648 0.00000 0.39391 40 A24 0.00160 0.00896 -0.00162 0.40243 41 A25 0.11782 -0.11756 0.00000 0.41554 42 A26 0.02036 -0.01991 -0.00187 0.58986 43 A27 -0.00429 0.02346 0.000001000.00000 44 A28 -0.03143 0.02942 0.000001000.00000 45 A29 -0.02063 0.02097 0.000001000.00000 46 A30 -0.01382 0.00575 0.000001000.00000 47 D1 0.05789 -0.04362 0.000001000.00000 48 D2 0.05894 -0.05136 0.000001000.00000 49 D3 0.12540 -0.08704 0.000001000.00000 50 D4 0.12645 -0.09478 0.000001000.00000 51 D5 -0.02703 0.04120 0.000001000.00000 52 D6 -0.02598 0.03346 0.000001000.00000 53 D7 0.00002 -0.00004 0.000001000.00000 54 D8 0.01076 -0.00886 0.000001000.00000 55 D9 0.02095 -0.01278 0.000001000.00000 56 D10 -0.02092 0.01273 0.000001000.00000 57 D11 -0.01018 0.00391 0.000001000.00000 58 D12 0.00001 -0.00001 0.000001000.00000 59 D13 -0.01071 0.00880 0.000001000.00000 60 D14 0.00003 -0.00002 0.000001000.00000 61 D15 0.01022 -0.00394 0.000001000.00000 62 D16 0.06006 -0.06617 0.000001000.00000 63 D17 0.12794 -0.11334 0.000001000.00000 64 D18 -0.02507 0.03181 0.000001000.00000 65 D19 0.05983 -0.05362 0.000001000.00000 66 D20 0.12770 -0.10079 0.000001000.00000 67 D21 -0.02530 0.04436 0.000001000.00000 68 D22 -0.00002 0.00003 0.000001000.00000 69 D23 0.01072 0.00261 0.000001000.00000 70 D24 0.02069 -0.00254 0.000001000.00000 71 D25 -0.02072 0.00257 0.000001000.00000 72 D26 -0.00998 0.00515 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.01077 -0.00257 0.000001000.00000 75 D29 -0.00003 0.00002 0.000001000.00000 76 D30 0.00994 -0.00514 0.000001000.00000 77 D31 -0.05998 0.06603 0.000001000.00000 78 D32 -0.05957 0.05349 0.000001000.00000 79 D33 0.02509 -0.03189 0.000001000.00000 80 D34 0.02551 -0.04443 0.000001000.00000 81 D35 -0.12789 0.11325 0.000001000.00000 82 D36 -0.12747 0.10072 0.000001000.00000 83 D37 -0.05797 0.04376 0.000001000.00000 84 D38 0.02700 -0.04113 0.000001000.00000 85 D39 -0.12545 0.08713 0.000001000.00000 86 D40 -0.05920 0.05149 0.000001000.00000 87 D41 0.02577 -0.03340 0.000001000.00000 88 D42 -0.12668 0.09485 0.000001000.00000 RFO step: Lambda0=3.668195264D-06 Lambda=-4.82703036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01050800 RMS(Int)= 0.00018145 Iteration 2 RMS(Cart)= 0.00016397 RMS(Int)= 0.00010792 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60731 -0.00110 0.00000 -0.00023 -0.00022 2.60708 R2 4.09269 0.00068 0.00000 -0.01788 -0.01787 4.07482 R3 2.02865 0.00003 0.00000 0.00031 0.00031 2.02896 R4 2.02827 0.00032 0.00000 0.00104 0.00104 2.02931 R5 2.60755 0.00072 0.00000 0.00317 0.00316 2.61071 R6 2.03395 0.00005 0.00000 0.00027 0.00027 2.03421 R7 4.06542 0.00075 0.00000 -0.00531 -0.00532 4.06010 R8 2.02835 0.00012 0.00000 0.00054 0.00054 2.02889 R9 2.02707 0.00074 0.00000 0.00237 0.00237 2.02944 R10 2.60755 0.00072 0.00000 0.00317 0.00316 2.61071 R11 2.02707 0.00074 0.00000 0.00237 0.00237 2.02944 R12 2.02835 0.00012 0.00000 0.00054 0.00054 2.02889 R13 2.60731 -0.00110 0.00000 -0.00023 -0.00022 2.60708 R14 2.03395 0.00005 0.00000 0.00027 0.00027 2.03421 R15 2.02827 0.00032 0.00000 0.00104 0.00104 2.02931 R16 2.02865 0.00003 0.00000 0.00031 0.00031 2.02896 A1 1.79274 0.00044 0.00000 0.01338 0.01342 1.80617 A2 2.09202 -0.00011 0.00000 -0.00453 -0.00466 2.08736 A3 2.08240 -0.00033 0.00000 -0.00479 -0.00500 2.07740 A4 1.75902 -0.00014 0.00000 0.00287 0.00288 1.76190 A5 1.57728 0.00059 0.00000 0.01209 0.01210 1.58938 A6 2.00678 0.00002 0.00000 -0.00421 -0.00433 2.00245 A7 2.13418 -0.00147 0.00000 -0.00792 -0.00799 2.12619 A8 2.04852 0.00060 0.00000 0.00019 0.00012 2.04863 A9 2.04849 0.00073 0.00000 0.00100 0.00091 2.04941 A10 1.79808 0.00027 0.00000 0.01062 0.01065 1.80873 A11 2.09398 -0.00029 0.00000 -0.00787 -0.00808 2.08591 A12 2.08085 -0.00047 0.00000 -0.00590 -0.00632 2.07452 A13 1.75597 0.00027 0.00000 0.00649 0.00655 1.76251 A14 1.57175 0.00128 0.00000 0.02542 0.02544 1.59719 A15 2.00760 -0.00007 0.00000 -0.00600 -0.00635 2.00125 A16 1.79809 0.00027 0.00000 0.01061 0.01064 1.80874 A17 1.57174 0.00128 0.00000 0.02542 0.02544 1.59718 A18 1.75597 0.00027 0.00000 0.00649 0.00655 1.76252 A19 2.08085 -0.00047 0.00000 -0.00591 -0.00632 2.07452 A20 2.09399 -0.00029 0.00000 -0.00787 -0.00808 2.08591 A21 2.00760 -0.00007 0.00000 -0.00600 -0.00635 2.00125 A22 2.13418 -0.00147 0.00000 -0.00792 -0.00799 2.12619 A23 2.04850 0.00073 0.00000 0.00100 0.00091 2.04941 A24 2.04852 0.00060 0.00000 0.00020 0.00012 2.04864 A25 1.79275 0.00044 0.00000 0.01337 0.01342 1.80617 A26 1.57728 0.00059 0.00000 0.01209 0.01210 1.58938 A27 1.75902 -0.00014 0.00000 0.00287 0.00288 1.76190 A28 2.08240 -0.00033 0.00000 -0.00479 -0.00500 2.07740 A29 2.09202 -0.00011 0.00000 -0.00453 -0.00466 2.08735 A30 2.00678 0.00002 0.00000 -0.00421 -0.00433 2.00245 D1 1.14200 0.00010 0.00000 -0.02022 -0.02022 1.12178 D2 -1.64956 0.00042 0.00000 0.00136 0.00134 -1.64822 D3 3.07119 0.00018 0.00000 -0.00939 -0.00942 3.06177 D4 0.27962 0.00050 0.00000 0.01218 0.01214 0.29176 D5 -0.56353 -0.00076 0.00000 -0.04110 -0.04104 -0.60457 D6 2.92809 -0.00045 0.00000 -0.01952 -0.01948 2.90861 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09828 0.00013 0.00000 -0.00010 -0.00016 -2.09845 D9 2.16835 0.00000 0.00000 0.00134 0.00132 2.16967 D10 -2.16836 0.00000 0.00000 -0.00132 -0.00130 -2.16966 D11 2.01655 0.00013 0.00000 -0.00143 -0.00148 2.01507 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 2.09827 -0.00013 0.00000 0.00012 0.00019 2.09846 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.01656 -0.00013 0.00000 0.00145 0.00150 -2.01506 D16 -1.14468 -0.00002 0.00000 0.02160 0.02160 -1.12307 D17 -3.07472 -0.00040 0.00000 0.00971 0.00979 -3.06492 D18 0.55700 0.00151 0.00000 0.05625 0.05615 0.61316 D19 1.64689 -0.00036 0.00000 -0.00013 -0.00012 1.64678 D20 -0.28314 -0.00074 0.00000 -0.01202 -0.01193 -0.29508 D21 -2.93461 0.00117 0.00000 0.03452 0.03443 -2.90018 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09593 -0.00011 0.00000 0.00213 0.00224 2.09817 D24 -2.17133 0.00011 0.00000 0.00188 0.00198 -2.16935 D25 2.17132 -0.00011 0.00000 -0.00187 -0.00197 2.16936 D26 -2.01593 -0.00022 0.00000 0.00025 0.00027 -2.01567 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09593 0.00011 0.00000 -0.00213 -0.00223 -2.09816 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01593 0.00022 0.00000 -0.00025 -0.00026 2.01567 D31 1.14467 0.00002 0.00000 -0.02159 -0.02160 1.12307 D32 -1.64691 0.00036 0.00000 0.00014 0.00012 -1.64679 D33 -0.55700 -0.00152 0.00000 -0.05625 -0.05615 -0.61315 D34 2.93460 -0.00117 0.00000 -0.03452 -0.03443 2.90018 D35 3.07471 0.00040 0.00000 -0.00970 -0.00979 3.06493 D36 0.28313 0.00074 0.00000 0.01203 0.01194 0.29507 D37 -1.14198 -0.00010 0.00000 0.02020 0.02020 -1.12178 D38 0.56355 0.00076 0.00000 0.04108 0.04103 0.60457 D39 -3.07118 -0.00018 0.00000 0.00938 0.00941 -3.06177 D40 1.64959 -0.00042 0.00000 -0.00138 -0.00137 1.64823 D41 -2.92807 0.00044 0.00000 0.01950 0.01946 -2.90861 D42 -0.27960 -0.00050 0.00000 -0.01220 -0.01216 -0.29176 Item Value Threshold Converged? Maximum Force 0.001515 0.000015 NO RMS Force 0.000576 0.000010 NO Maximum Displacement 0.035401 0.000060 NO RMS Displacement 0.010550 0.000040 NO Predicted change in Energy=-2.419643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247579 -2.594386 -0.479446 2 6 0 -0.930395 -1.411071 -0.671406 3 6 0 -0.318628 -0.296408 -1.211674 4 6 0 1.174858 0.217519 0.244859 5 6 0 1.015794 -0.741367 1.226621 6 6 0 1.251327 -2.078596 0.982360 7 1 0 -0.736392 -3.415206 0.010561 8 1 0 -1.821956 -1.253919 -0.089010 9 1 0 0.384684 -0.494594 2.063023 10 1 0 2.036672 -2.353855 0.303646 11 1 0 1.046048 -2.801853 1.748879 12 1 0 0.510021 -2.879196 -1.185219 13 1 0 -0.864248 0.625777 -1.279368 14 1 0 0.428200 -0.432039 -1.971400 15 1 0 1.961082 0.095446 -0.476446 16 1 0 0.913656 1.237575 0.454546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379609 0.000000 3 C 2.412863 1.381529 0.000000 4 C 3.233381 2.814948 2.148513 0.000000 5 C 2.817882 2.799761 2.814951 1.381529 0.000000 6 C 2.156302 2.817879 3.233379 2.412862 1.379609 7 H 1.073681 2.125859 3.375691 4.111504 3.420289 8 H 2.104271 1.076459 2.106466 3.355219 3.169609 9 H 3.357533 3.169615 3.355230 2.106467 1.076459 10 H 2.426704 3.262370 3.475158 2.712591 2.119952 11 H 2.584946 3.420290 4.111505 3.375689 2.125858 12 H 1.073866 2.119952 2.712592 3.475166 3.262376 13 H 3.374849 2.126674 1.073643 2.578351 3.418131 14 H 2.712628 2.119969 1.073933 2.427185 3.266235 15 H 3.480430 3.266227 2.427177 1.073933 2.119968 16 H 4.111537 3.418131 2.578356 1.073643 2.126674 6 7 8 9 10 6 C 0.000000 7 H 2.584946 0.000000 8 H 3.357529 2.420646 0.000000 9 H 2.104272 3.741575 3.174442 0.000000 10 H 1.073866 2.983664 4.031508 3.046527 0.000000 11 H 1.073681 2.564185 3.741575 2.420646 1.808519 12 H 2.426705 1.808519 3.046526 4.031515 2.196216 13 H 4.111533 4.243797 2.422274 3.739872 4.449661 14 H 3.480430 3.766130 3.046651 4.035143 3.384730 15 H 2.712624 4.454012 4.035130 3.046651 2.571641 16 H 3.374848 4.956628 3.739863 2.422276 3.765941 11 12 13 14 15 11 H 0.000000 12 H 2.983662 0.000000 13 H 4.956628 3.765942 0.000000 14 H 4.454013 2.571645 1.807846 0.000000 15 H 3.766126 3.384736 2.984698 2.205188 0.000000 16 H 4.243796 4.449670 2.557675 2.984710 1.807846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078154 1.206198 -0.177469 2 6 0 1.399879 0.000392 0.410619 3 6 0 1.074254 -1.206663 -0.177265 4 6 0 -1.074258 -1.206659 -0.177262 5 6 0 -1.399881 0.000399 0.410618 6 6 0 -1.078148 1.206200 -0.177475 7 1 0 1.282095 2.121959 0.344622 8 1 0 1.587215 0.000996 1.470652 9 1 0 -1.587226 0.001007 1.470649 10 1 0 -1.098102 1.285452 -1.248227 11 1 0 -1.282090 2.121964 0.344612 12 1 0 1.098115 1.285453 -1.248221 13 1 0 1.278831 -2.121836 0.345530 14 1 0 1.102595 -1.286187 -1.247875 15 1 0 -1.102593 -1.286185 -1.247871 16 1 0 -1.278843 -2.121830 0.345533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387144 3.7197120 2.3629801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.4378480438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 -0.000001 0.000003 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.602727756 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171029 -0.000667327 -0.000412160 2 6 0.000277958 -0.000045578 0.002455073 3 6 0.001554604 0.001348650 0.000454359 4 6 -0.000824075 0.000530111 -0.001866426 5 6 -0.002289148 -0.000929101 -0.000048998 6 6 0.000604483 -0.000400781 0.000344874 7 1 0.000018854 -0.000258044 -0.000008853 8 1 0.000172240 0.000155824 0.000228830 9 1 -0.000261801 0.000006420 -0.000194394 10 1 -0.000165273 -0.000070736 -0.000491160 11 1 0.000094763 -0.000232023 0.000065158 12 1 0.000480885 0.000151440 0.000139059 13 1 -0.000114345 0.000215144 -0.000268966 14 1 0.000570156 0.000059961 0.000133360 15 1 -0.000126178 -0.000179606 -0.000545854 16 1 0.000177905 0.000315646 0.000016099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455073 RMS 0.000710595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848078 RMS 0.000475364 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 --- -0.10087 0.00303 0.00596 0.01419 0.02060 Eigenvalues --- 0.02193 0.04132 0.04738 0.05307 0.05324 Eigenvalues --- 0.06174 0.06300 0.06455 0.06652 0.07077 Eigenvalues --- 0.07485 0.07877 0.08222 0.08303 0.08439 Eigenvalues --- 0.08714 0.09802 0.11972 0.14976 0.14990 Eigenvalues --- 0.15949 0.19288 0.33213 0.36030 0.36030 Eigenvalues --- 0.36032 0.36057 0.36058 0.36058 0.36063 Eigenvalues --- 0.36270 0.36368 0.37378 0.39433 0.40221 Eigenvalues --- 0.41573 0.589901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.62703 -0.59785 -0.15131 -0.15130 0.10997 R1 A16 A10 A1 A25 1 0.10997 -0.10874 -0.10870 0.10863 0.10855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04471 0.10997 -0.00145 -0.10087 2 R2 -0.61911 -0.59785 -0.00091 0.00303 3 R3 0.00317 -0.00345 0.00000 0.00596 4 R4 0.00263 0.00159 0.00000 0.01419 5 R5 -0.04481 -0.15131 0.00000 0.02060 6 R6 0.00000 0.00147 -0.00039 0.02193 7 R7 0.61648 0.62703 0.00000 0.04132 8 R8 -0.00320 -0.00303 0.00016 0.04738 9 R9 -0.00266 0.00198 0.00000 0.05307 10 R10 -0.04481 -0.15130 0.00166 0.05324 11 R11 -0.00266 0.00198 -0.00122 0.06174 12 R12 -0.00320 -0.00303 0.00000 0.06300 13 R13 0.04472 0.10997 0.00000 0.06455 14 R14 0.00000 0.00147 0.00000 0.06652 15 R15 0.00263 0.00159 -0.00212 0.07077 16 R16 0.00317 -0.00345 -0.00069 0.07485 17 A1 0.11785 0.10863 0.00000 0.07877 18 A2 -0.02193 -0.01921 -0.00059 0.08222 19 A3 -0.03383 -0.02821 0.00000 0.08303 20 A4 -0.00408 -0.02539 -0.00129 0.08439 21 A5 0.02103 0.01353 0.00000 0.08714 22 A6 -0.01472 -0.00344 0.00017 0.09802 23 A7 0.00054 -0.00766 0.00075 0.11972 24 A8 0.00255 -0.00890 -0.00023 0.14976 25 A9 -0.00319 0.01745 0.00000 0.14990 26 A10 -0.11747 -0.10870 0.00000 0.15949 27 A11 0.02250 0.03679 0.00000 0.19288 28 A12 0.03480 0.02598 -0.00016 0.33213 29 A13 0.00358 0.00436 0.00001 0.36030 30 A14 -0.02160 -0.04970 0.00000 0.36030 31 A15 0.01502 0.01765 0.00013 0.36032 32 A16 -0.11750 -0.10874 0.00050 0.36057 33 A17 -0.02153 -0.04962 0.00004 0.36058 34 A18 0.00357 0.00433 0.00023 0.36058 35 A19 0.03478 0.02598 0.00041 0.36063 36 A20 0.02250 0.03679 -0.00022 0.36270 37 A21 0.01503 0.01765 0.00000 0.36368 38 A22 0.00053 -0.00767 0.00075 0.37378 39 A23 -0.00322 0.01745 0.00000 0.39433 40 A24 0.00253 -0.00889 -0.00049 0.40221 41 A25 0.11782 0.10855 0.00000 0.41573 42 A26 0.02110 0.01363 0.00188 0.58990 43 A27 -0.00409 -0.02538 0.000001000.00000 44 A28 -0.03385 -0.02821 0.000001000.00000 45 A29 -0.02193 -0.01922 0.000001000.00000 46 A30 -0.01471 -0.00345 0.000001000.00000 47 D1 0.05826 0.05886 0.000001000.00000 48 D2 0.05924 0.05250 0.000001000.00000 49 D3 0.12543 0.09433 0.000001000.00000 50 D4 0.12641 0.08797 0.000001000.00000 51 D5 -0.02625 -0.01304 0.000001000.00000 52 D6 -0.02527 -0.01941 0.000001000.00000 53 D7 0.00002 0.00004 0.000001000.00000 54 D8 0.01017 0.00796 0.000001000.00000 55 D9 0.02100 0.01131 0.000001000.00000 56 D10 -0.02096 -0.01128 0.000001000.00000 57 D11 -0.01082 -0.00336 0.000001000.00000 58 D12 0.00001 0.00000 0.000001000.00000 59 D13 -0.01012 -0.00791 0.000001000.00000 60 D14 0.00003 0.00001 0.000001000.00000 61 D15 0.01086 0.00337 0.000001000.00000 62 D16 0.05972 0.05008 0.000001000.00000 63 D17 0.12689 0.10326 0.000001000.00000 64 D18 -0.02463 -0.06546 0.000001000.00000 65 D19 0.05990 0.05112 0.000001000.00000 66 D20 0.12707 0.10430 0.000001000.00000 67 D21 -0.02445 -0.06442 0.000001000.00000 68 D22 -0.00002 -0.00003 0.000001000.00000 69 D23 0.00970 -0.00630 0.000001000.00000 70 D24 0.02066 0.00104 0.000001000.00000 71 D25 -0.02069 -0.00108 0.000001000.00000 72 D26 -0.01097 -0.00735 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.00976 0.00625 0.000001000.00000 75 D29 -0.00003 -0.00002 0.000001000.00000 76 D30 0.01092 0.00732 0.000001000.00000 77 D31 -0.05964 -0.04993 0.000001000.00000 78 D32 -0.05964 -0.05099 0.000001000.00000 79 D33 0.02466 0.06555 0.000001000.00000 80 D34 0.02467 0.06448 0.000001000.00000 81 D35 -0.12685 -0.10317 0.000001000.00000 82 D36 -0.12684 -0.10424 0.000001000.00000 83 D37 -0.05834 -0.05900 0.000001000.00000 84 D38 0.02622 0.01298 0.000001000.00000 85 D39 -0.12548 -0.09441 0.000001000.00000 86 D40 -0.05950 -0.05261 0.000001000.00000 87 D41 0.02505 0.01936 0.000001000.00000 88 D42 -0.12664 -0.08802 0.000001000.00000 RFO step: Lambda0=2.078281200D-05 Lambda=-4.31189067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02739462 RMS(Int)= 0.00015213 Iteration 2 RMS(Cart)= 0.00012732 RMS(Int)= 0.00009963 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60708 0.00052 0.00000 0.00823 0.00823 2.61532 R2 4.07482 -0.00116 0.00000 -0.18394 -0.18394 3.89088 R3 2.02896 0.00018 0.00000 0.00183 0.00183 2.03079 R4 2.02931 0.00021 0.00000 0.00149 0.00149 2.03080 R5 2.61071 0.00140 0.00000 0.00447 0.00447 2.61518 R6 2.03421 0.00000 0.00000 0.00006 0.00006 2.03427 R7 4.06010 -0.00285 0.00000 -0.14437 -0.14436 3.91574 R8 2.02889 0.00026 0.00000 0.00247 0.00247 2.03136 R9 2.02944 0.00029 0.00000 0.00247 0.00247 2.03191 R10 2.61071 0.00140 0.00000 0.00447 0.00447 2.61518 R11 2.02944 0.00029 0.00000 0.00247 0.00247 2.03191 R12 2.02889 0.00026 0.00000 0.00247 0.00247 2.03136 R13 2.60708 0.00052 0.00000 0.00823 0.00823 2.61531 R14 2.03421 0.00000 0.00000 0.00006 0.00006 2.03427 R15 2.02931 0.00021 0.00000 0.00149 0.00149 2.03080 R16 2.02896 0.00018 0.00000 0.00183 0.00183 2.03079 A1 1.80617 -0.00051 0.00000 0.01519 0.01517 1.82133 A2 2.08736 0.00022 0.00000 -0.00298 -0.00323 2.08413 A3 2.07740 0.00004 0.00000 -0.00715 -0.00741 2.06999 A4 1.76190 0.00002 0.00000 0.00875 0.00876 1.77066 A5 1.58938 0.00009 0.00000 0.01176 0.01181 1.60119 A6 2.00245 -0.00005 0.00000 -0.00825 -0.00846 1.99399 A7 2.12619 0.00047 0.00000 -0.00269 -0.00279 2.12340 A8 2.04863 -0.00006 0.00000 -0.00188 -0.00197 2.04667 A9 2.04941 -0.00025 0.00000 -0.00329 -0.00337 2.04603 A10 1.80873 -0.00026 0.00000 0.00772 0.00771 1.81644 A11 2.08591 0.00011 0.00000 -0.00524 -0.00540 2.08050 A12 2.07452 0.00009 0.00000 -0.00456 -0.00483 2.06969 A13 1.76251 -0.00005 0.00000 0.00854 0.00857 1.77109 A14 1.59719 0.00003 0.00000 0.02081 0.02082 1.61801 A15 2.00125 -0.00006 0.00000 -0.00921 -0.00949 1.99175 A16 1.80874 -0.00026 0.00000 0.00771 0.00770 1.81643 A17 1.59718 0.00003 0.00000 0.02082 0.02083 1.61801 A18 1.76252 -0.00005 0.00000 0.00854 0.00858 1.77110 A19 2.07452 0.00009 0.00000 -0.00455 -0.00483 2.06970 A20 2.08591 0.00011 0.00000 -0.00524 -0.00541 2.08050 A21 2.00125 -0.00006 0.00000 -0.00922 -0.00950 1.99175 A22 2.12619 0.00047 0.00000 -0.00270 -0.00280 2.12339 A23 2.04941 -0.00025 0.00000 -0.00328 -0.00337 2.04604 A24 2.04864 -0.00006 0.00000 -0.00188 -0.00197 2.04667 A25 1.80617 -0.00051 0.00000 0.01518 0.01515 1.82132 A26 1.58938 0.00009 0.00000 0.01177 0.01182 1.60121 A27 1.76190 0.00002 0.00000 0.00874 0.00875 1.77065 A28 2.07740 0.00004 0.00000 -0.00717 -0.00742 2.06998 A29 2.08735 0.00022 0.00000 -0.00296 -0.00321 2.08414 A30 2.00245 -0.00005 0.00000 -0.00825 -0.00846 1.99399 D1 1.12178 0.00049 0.00000 -0.02080 -0.02083 1.10095 D2 -1.64822 0.00007 0.00000 0.00369 0.00366 -1.64457 D3 3.06177 0.00026 0.00000 -0.00067 -0.00074 3.06103 D4 0.29176 -0.00016 0.00000 0.02382 0.02376 0.31552 D5 -0.60457 0.00068 0.00000 -0.04153 -0.04146 -0.64603 D6 2.90861 0.00026 0.00000 -0.01705 -0.01697 2.89164 D7 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D8 -2.09845 0.00002 0.00000 0.00166 0.00163 -2.09682 D9 2.16967 0.00005 0.00000 0.00651 0.00653 2.17620 D10 -2.16966 -0.00005 0.00000 -0.00641 -0.00643 -2.17609 D11 2.01507 -0.00003 0.00000 -0.00479 -0.00485 2.01022 D12 0.00000 0.00000 0.00000 0.00005 0.00005 0.00006 D13 2.09846 -0.00002 0.00000 -0.00156 -0.00152 2.09693 D14 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D15 -2.01506 0.00003 0.00000 0.00490 0.00496 -2.01011 D16 -1.12307 -0.00061 0.00000 0.02452 0.02452 -1.09855 D17 -3.06492 -0.00043 0.00000 0.01099 0.01105 -3.05388 D18 0.61316 -0.00071 0.00000 0.05239 0.05231 0.66546 D19 1.64678 -0.00015 0.00000 0.00031 0.00032 1.64710 D20 -0.29508 0.00003 0.00000 -0.01322 -0.01315 -0.30823 D21 -2.90018 -0.00025 0.00000 0.02818 0.02811 -2.87207 D22 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D23 2.09817 0.00006 0.00000 0.00276 0.00280 2.10097 D24 -2.16935 0.00000 0.00000 -0.00092 -0.00086 -2.17021 D25 2.16936 0.00000 0.00000 0.00096 0.00091 2.17026 D26 -2.01567 0.00006 0.00000 0.00370 0.00369 -2.01198 D27 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D28 -2.09816 -0.00006 0.00000 -0.00271 -0.00276 -2.10092 D29 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D30 2.01567 -0.00006 0.00000 -0.00365 -0.00364 2.01203 D31 1.12307 0.00061 0.00000 -0.02452 -0.02452 1.09855 D32 -1.64679 0.00015 0.00000 -0.00031 -0.00032 -1.64711 D33 -0.61315 0.00071 0.00000 -0.05239 -0.05231 -0.66546 D34 2.90018 0.00025 0.00000 -0.02818 -0.02811 2.87207 D35 3.06493 0.00043 0.00000 -0.01098 -0.01105 3.05388 D36 0.29507 -0.00003 0.00000 0.01323 0.01315 0.30823 D37 -1.12178 -0.00049 0.00000 0.02073 0.02077 -1.10102 D38 0.60457 -0.00068 0.00000 0.04147 0.04139 0.64596 D39 -3.06177 -0.00026 0.00000 0.00061 0.00068 -3.06108 D40 1.64823 -0.00007 0.00000 -0.00375 -0.00372 1.64450 D41 -2.90861 -0.00026 0.00000 0.01699 0.01690 -2.89170 D42 -0.29176 0.00016 0.00000 -0.02387 -0.02381 -0.31557 Item Value Threshold Converged? Maximum Force 0.002848 0.000015 NO RMS Force 0.000475 0.000010 NO Maximum Displacement 0.067141 0.000060 NO RMS Displacement 0.027392 0.000040 NO Predicted change in Energy=-2.215807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215473 -2.584516 -0.444057 2 6 0 -0.908588 -1.405430 -0.655507 3 6 0 -0.292317 -0.285675 -1.186089 4 6 0 1.148049 0.209988 0.218667 5 6 0 0.999657 -0.748788 1.205525 6 6 0 1.215798 -2.092005 0.951733 7 1 0 -0.709581 -3.407895 0.038411 8 1 0 -1.802044 -1.247882 -0.076073 9 1 0 0.371121 -0.500109 2.043337 10 1 0 2.010224 -2.367796 0.282625 11 1 0 1.018350 -2.813353 1.723447 12 1 0 0.533534 -2.875996 -1.157434 13 1 0 -0.845811 0.632999 -1.258185 14 1 0 0.438717 -0.420328 -1.963004 15 1 0 1.949636 0.099643 -0.489444 16 1 0 0.891874 1.230971 0.436573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383966 0.000000 3 C 2.416854 1.383892 0.000000 4 C 3.179253 2.757447 2.072118 0.000000 5 C 2.750920 2.745181 2.757442 1.383893 0.000000 6 C 2.058964 2.750931 3.179232 2.416846 1.383965 7 H 1.074649 2.128612 3.379610 4.070916 3.369644 8 H 2.106943 1.076489 2.106478 3.303831 3.121075 9 H 3.297875 3.121061 3.303834 2.106484 1.076489 10 H 2.351332 3.213363 3.434245 2.718898 2.119948 11 H 2.504548 3.369682 4.070921 3.379612 2.128620 12 H 1.074653 2.119956 2.718936 3.434324 3.213388 13 H 3.378244 2.126583 1.074949 2.517043 3.374159 14 H 2.723761 2.120190 1.075239 2.379105 3.234520 15 H 3.448835 3.234543 2.379104 1.075240 2.120192 16 H 4.069358 3.374154 2.517053 1.074949 2.126582 6 7 8 9 10 6 C 0.000000 7 H 2.504557 0.000000 8 H 3.297923 2.423270 0.000000 9 H 2.106944 3.693625 3.126293 0.000000 10 H 1.074653 2.922120 3.989518 3.045492 0.000000 11 H 1.074650 2.485673 3.693723 2.423290 1.805078 12 H 2.351321 1.805076 3.045492 3.989506 2.124300 13 H 4.069350 4.246003 2.418570 3.696607 4.419932 14 H 3.448775 3.774891 3.044070 4.007706 3.362308 15 H 2.723753 4.433157 4.007717 3.044075 2.586119 16 H 3.378237 4.923644 3.696581 2.418577 3.771675 11 12 13 14 15 11 H 0.000000 12 H 2.922062 0.000000 13 H 4.923674 3.771709 0.000000 14 H 4.433110 2.586163 1.804516 0.000000 15 H 3.774881 3.362437 2.947873 2.173621 0.000000 16 H 4.246010 4.420006 2.499865 2.947900 1.804515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029535 1.208201 -0.175581 2 6 0 1.372595 0.000575 0.406922 3 6 0 1.036001 -1.208644 -0.175875 4 6 0 -1.036117 -1.208559 -0.175841 5 6 0 -1.372586 0.000705 0.406937 6 6 0 -1.029429 1.208278 -0.175616 7 1 0 1.242920 2.124306 0.344122 8 1 0 1.563165 0.000594 1.466409 9 1 0 -1.563127 0.000774 1.466428 10 1 0 -1.062082 1.290472 -1.246624 11 1 0 -1.242753 2.124430 0.344029 12 1 0 1.062218 1.290458 -1.246583 13 1 0 1.249840 -2.121688 0.349615 14 1 0 1.086732 -1.295589 -1.246392 15 1 0 -1.086888 -1.295528 -1.246354 16 1 0 -1.250025 -2.121570 0.349676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310400 3.9240310 2.4383876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 230.5140269894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000002 0.000021 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. 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) = -231.601815587 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002325031 -0.001092775 -0.003745000 2 6 -0.003806180 -0.000227761 -0.002530082 3 6 -0.003404265 -0.002048989 -0.004078480 4 6 0.004409569 0.000640486 0.003543923 5 6 0.002334466 0.001883525 0.003455884 6 6 0.003813774 0.001020338 0.002243171 7 1 -0.000560047 0.000282048 -0.000579814 8 1 0.000386512 0.000165925 0.000788737 9 1 -0.000784732 -0.000236829 -0.000354033 10 1 0.000960971 0.000623412 0.001065996 11 1 0.000433032 0.000624594 0.000389204 12 1 -0.001179363 -0.000112338 -0.001021387 13 1 -0.000171444 -0.000522951 -0.000089070 14 1 0.000266971 -0.000157006 0.000728724 15 1 -0.000625611 -0.000464603 -0.000141376 16 1 0.000251378 -0.000377077 0.000323603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004409569 RMS 0.001813053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008525645 RMS 0.001342752 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10099 0.00610 0.00874 0.01395 0.02077 Eigenvalues --- 0.02226 0.04190 0.04666 0.05354 0.05443 Eigenvalues --- 0.06200 0.06495 0.06634 0.06775 0.07268 Eigenvalues --- 0.07878 0.07881 0.08239 0.08309 0.08718 Eigenvalues --- 0.09469 0.09922 0.12135 0.14853 0.14879 Eigenvalues --- 0.16169 0.19433 0.33311 0.36030 0.36030 Eigenvalues --- 0.36033 0.36058 0.36058 0.36060 0.36070 Eigenvalues --- 0.36270 0.36368 0.37382 0.39226 0.40233 Eigenvalues --- 0.41509 0.589531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.63307 -0.59271 -0.15144 -0.15144 0.10989 R1 A1 A25 A16 A10 1 0.10989 0.10833 0.10825 -0.10822 -0.10817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04454 0.10989 -0.00022 -0.10099 2 R2 -0.61589 -0.59271 -0.00001 0.00610 3 R3 0.00320 -0.00352 -0.00242 0.00874 4 R4 0.00266 0.00155 0.00000 0.01395 5 R5 -0.04446 -0.15144 0.00000 0.02077 6 R6 0.00000 0.00150 -0.00069 0.02226 7 R7 0.62003 0.63307 0.00000 0.04190 8 R8 -0.00317 -0.00314 0.00037 0.04666 9 R9 -0.00263 0.00190 0.00000 0.05354 10 R10 -0.04446 -0.15144 -0.00117 0.05443 11 R11 -0.00263 0.00190 0.00000 0.06200 12 R12 -0.00317 -0.00314 0.00000 0.06495 13 R13 0.04454 0.10989 0.00214 0.06634 14 R14 0.00000 0.00150 0.00000 0.06775 15 R15 0.00266 0.00155 -0.00119 0.07268 16 R16 0.00320 -0.00352 -0.00371 0.07878 17 A1 0.11733 0.10833 0.00003 0.07881 18 A2 -0.02407 -0.02081 0.00028 0.08239 19 A3 -0.03640 -0.02967 0.00000 0.08309 20 A4 -0.00348 -0.02512 0.00000 0.08718 21 A5 0.02195 0.01368 0.00991 0.09469 22 A6 -0.01586 -0.00430 0.00005 0.09922 23 A7 -0.00076 -0.00784 -0.00227 0.12135 24 A8 0.00423 -0.00918 -0.00010 0.14853 25 A9 -0.00322 0.01800 0.00000 0.14879 26 A10 -0.11780 -0.10817 0.00000 0.16169 27 A11 0.02387 0.03867 0.00000 0.19433 28 A12 0.03786 0.02845 -0.00359 0.33311 29 A13 0.00343 0.00346 -0.00001 0.36030 30 A14 -0.02164 -0.05002 0.00000 0.36030 31 A15 0.01629 0.01966 -0.00019 0.36033 32 A16 -0.11783 -0.10822 -0.00005 0.36058 33 A17 -0.02157 -0.04995 -0.00003 0.36058 34 A18 0.00341 0.00344 -0.00022 0.36060 35 A19 0.03784 0.02845 -0.00080 0.36070 36 A20 0.02387 0.03867 -0.00002 0.36270 37 A21 0.01630 0.01967 0.00000 0.36368 38 A22 -0.00076 -0.00784 0.00151 0.37382 39 A23 -0.00325 0.01800 0.00000 0.39226 40 A24 0.00420 -0.00918 0.00121 0.40233 41 A25 0.11730 0.10825 0.00000 0.41509 42 A26 0.02201 0.01378 -0.00320 0.58953 43 A27 -0.00350 -0.02512 0.000001000.00000 44 A28 -0.03642 -0.02967 0.000001000.00000 45 A29 -0.02406 -0.02081 0.000001000.00000 46 A30 -0.01585 -0.00431 0.000001000.00000 47 D1 0.05947 0.05841 0.000001000.00000 48 D2 0.05946 0.05162 0.000001000.00000 49 D3 0.12669 0.09369 0.000001000.00000 50 D4 0.12668 0.08690 0.000001000.00000 51 D5 -0.02406 -0.01225 0.000001000.00000 52 D6 -0.02407 -0.01905 0.000001000.00000 53 D7 0.00002 0.00004 0.000001000.00000 54 D8 0.00975 0.00693 0.000001000.00000 55 D9 0.02127 0.01131 0.000001000.00000 56 D10 -0.02123 -0.01128 0.000001000.00000 57 D11 -0.01150 -0.00439 0.000001000.00000 58 D12 0.00001 0.00000 0.000001000.00000 59 D13 -0.00970 -0.00688 0.000001000.00000 60 D14 0.00003 0.00001 0.000001000.00000 61 D15 0.01155 0.00440 0.000001000.00000 62 D16 0.05749 0.04930 0.000001000.00000 63 D17 0.12434 0.10197 0.000001000.00000 64 D18 -0.02585 -0.06554 0.000001000.00000 65 D19 0.05910 0.05024 0.000001000.00000 66 D20 0.12596 0.10291 0.000001000.00000 67 D21 -0.02423 -0.06460 0.000001000.00000 68 D22 -0.00003 -0.00004 0.000001000.00000 69 D23 0.00909 -0.00787 0.000001000.00000 70 D24 0.02107 0.00058 0.000001000.00000 71 D25 -0.02111 -0.00062 0.000001000.00000 72 D26 -0.01200 -0.00846 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.00915 0.00782 0.000001000.00000 75 D29 -0.00003 -0.00002 0.000001000.00000 76 D30 0.01195 0.00844 0.000001000.00000 77 D31 -0.05741 -0.04916 0.000001000.00000 78 D32 -0.05884 -0.05012 0.000001000.00000 79 D33 0.02588 0.06562 0.000001000.00000 80 D34 0.02444 0.06466 0.000001000.00000 81 D35 -0.12430 -0.10189 0.000001000.00000 82 D36 -0.12573 -0.10285 0.000001000.00000 83 D37 -0.05955 -0.05854 0.000001000.00000 84 D38 0.02403 0.01219 0.000001000.00000 85 D39 -0.12673 -0.09377 0.000001000.00000 86 D40 -0.05972 -0.05173 0.000001000.00000 87 D41 0.02385 0.01900 0.000001000.00000 88 D42 -0.12690 -0.08695 0.000001000.00000 RFO step: Lambda0=4.783744489D-07 Lambda=-1.97603810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02217530 RMS(Int)= 0.00020149 Iteration 2 RMS(Cart)= 0.00021241 RMS(Int)= 0.00012791 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61532 0.00005 0.00000 -0.00587 -0.00587 2.60945 R2 3.89088 0.00853 0.00000 0.15321 0.15321 4.04409 R3 2.03079 -0.00022 0.00000 -0.00146 -0.00146 2.02933 R4 2.03080 -0.00011 0.00000 -0.00116 -0.00116 2.02964 R5 2.61518 -0.00066 0.00000 -0.00473 -0.00473 2.61045 R6 2.03427 0.00013 0.00000 -0.00018 -0.00018 2.03408 R7 3.91574 0.00700 0.00000 0.12970 0.12970 4.04543 R8 2.03136 -0.00035 0.00000 -0.00188 -0.00188 2.02948 R9 2.03191 -0.00033 0.00000 -0.00193 -0.00193 2.02998 R10 2.61518 -0.00066 0.00000 -0.00473 -0.00473 2.61045 R11 2.03191 -0.00033 0.00000 -0.00193 -0.00193 2.02998 R12 2.03136 -0.00035 0.00000 -0.00188 -0.00188 2.02948 R13 2.61531 0.00005 0.00000 -0.00586 -0.00586 2.60945 R14 2.03427 0.00013 0.00000 -0.00018 -0.00018 2.03408 R15 2.03080 -0.00011 0.00000 -0.00116 -0.00116 2.02964 R16 2.03079 -0.00022 0.00000 -0.00146 -0.00146 2.02933 A1 1.82133 0.00068 0.00000 -0.01761 -0.01766 1.80367 A2 2.08413 -0.00049 0.00000 0.00487 0.00461 2.08874 A3 2.06999 -0.00052 0.00000 0.00665 0.00637 2.07635 A4 1.77066 0.00027 0.00000 -0.00786 -0.00781 1.76285 A5 1.60119 0.00068 0.00000 -0.01124 -0.01119 1.59000 A6 1.99399 0.00014 0.00000 0.00879 0.00859 2.00257 A7 2.12340 -0.00266 0.00000 0.00378 0.00363 2.12703 A8 2.04667 0.00122 0.00000 0.00245 0.00234 2.04901 A9 2.04603 0.00112 0.00000 0.00343 0.00332 2.04935 A10 1.81644 0.00104 0.00000 -0.01307 -0.01312 1.80332 A11 2.08050 -0.00036 0.00000 0.00771 0.00747 2.08798 A12 2.06969 -0.00007 0.00000 0.00614 0.00571 2.07540 A13 1.77109 -0.00021 0.00000 -0.00781 -0.00772 1.76337 A14 1.61801 -0.00063 0.00000 -0.02296 -0.02292 1.59509 A15 1.99175 0.00029 0.00000 0.01033 0.00998 2.00174 A16 1.81643 0.00104 0.00000 -0.01307 -0.01312 1.80332 A17 1.61801 -0.00063 0.00000 -0.02296 -0.02293 1.59509 A18 1.77110 -0.00021 0.00000 -0.00781 -0.00772 1.76338 A19 2.06970 -0.00007 0.00000 0.00613 0.00570 2.07540 A20 2.08050 -0.00036 0.00000 0.00771 0.00747 2.08798 A21 1.99175 0.00030 0.00000 0.01033 0.00998 2.00174 A22 2.12339 -0.00266 0.00000 0.00379 0.00364 2.12703 A23 2.04604 0.00112 0.00000 0.00342 0.00331 2.04936 A24 2.04667 0.00122 0.00000 0.00244 0.00234 2.04901 A25 1.82132 0.00068 0.00000 -0.01760 -0.01765 1.80367 A26 1.60121 0.00068 0.00000 -0.01125 -0.01120 1.59000 A27 1.77065 0.00027 0.00000 -0.00785 -0.00780 1.76285 A28 2.06998 -0.00052 0.00000 0.00666 0.00638 2.07635 A29 2.08414 -0.00049 0.00000 0.00486 0.00460 2.08874 A30 1.99399 0.00014 0.00000 0.00879 0.00858 2.00257 D1 1.10095 -0.00034 0.00000 0.02947 0.02943 1.13037 D2 -1.64457 0.00026 0.00000 0.00147 0.00144 -1.64312 D3 3.06103 0.00024 0.00000 0.00950 0.00942 3.07045 D4 0.31552 0.00083 0.00000 -0.01849 -0.01857 0.29695 D5 -0.64603 -0.00137 0.00000 0.05107 0.05114 -0.59489 D6 2.89164 -0.00077 0.00000 0.02307 0.02316 2.91480 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -2.09682 0.00021 0.00000 -0.00027 -0.00032 -2.09714 D9 2.17620 -0.00014 0.00000 -0.00562 -0.00560 2.17060 D10 -2.17609 0.00014 0.00000 0.00552 0.00549 -2.17060 D11 2.01022 0.00035 0.00000 0.00529 0.00522 2.01544 D12 0.00006 0.00000 0.00000 -0.00005 -0.00006 0.00000 D13 2.09693 -0.00021 0.00000 0.00016 0.00021 2.09714 D14 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D15 -2.01011 -0.00035 0.00000 -0.00541 -0.00533 -2.01544 D16 -1.09855 0.00016 0.00000 -0.03166 -0.03164 -1.13020 D17 -3.05388 -0.00013 0.00000 -0.01653 -0.01643 -3.07031 D18 0.66546 0.00001 0.00000 -0.06477 -0.06488 0.60059 D19 1.64710 -0.00042 0.00000 -0.00388 -0.00386 1.64323 D20 -0.30823 -0.00071 0.00000 0.01124 0.01135 -0.29688 D21 -2.87207 -0.00056 0.00000 -0.03699 -0.03710 -2.90917 D22 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D23 2.10097 -0.00006 0.00000 -0.00353 -0.00342 2.09755 D24 -2.17021 0.00005 0.00000 0.00030 0.00037 -2.16984 D25 2.17026 -0.00005 0.00000 -0.00036 -0.00043 2.16984 D26 -2.01198 -0.00012 0.00000 -0.00386 -0.00382 -2.01580 D27 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D28 -2.10092 0.00006 0.00000 0.00347 0.00337 -2.09755 D29 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D30 2.01203 0.00012 0.00000 0.00380 0.00377 2.01579 D31 1.09855 -0.00016 0.00000 0.03167 0.03165 1.13020 D32 -1.64711 0.00042 0.00000 0.00389 0.00387 -1.64323 D33 -0.66546 -0.00002 0.00000 0.06478 0.06488 -0.60058 D34 2.87207 0.00056 0.00000 0.03700 0.03710 2.90917 D35 3.05388 0.00013 0.00000 0.01653 0.01643 3.07031 D36 0.30823 0.00071 0.00000 -0.01124 -0.01135 0.29688 D37 -1.10102 0.00034 0.00000 -0.02940 -0.02936 -1.13038 D38 0.64596 0.00137 0.00000 -0.05100 -0.05108 0.59488 D39 -3.06108 -0.00023 0.00000 -0.00945 -0.00936 -3.07045 D40 1.64450 -0.00026 0.00000 -0.00140 -0.00138 1.64313 D41 -2.89170 0.00077 0.00000 -0.02301 -0.02309 -2.91480 D42 -0.31557 -0.00083 0.00000 0.01855 0.01862 -0.29695 Item Value Threshold Converged? Maximum Force 0.008526 0.000015 NO RMS Force 0.001343 0.000010 NO Maximum Displacement 0.056685 0.000060 NO RMS Displacement 0.022181 0.000040 NO Predicted change in Energy=-1.053229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241807 -2.593342 -0.473739 2 6 0 -0.924345 -1.407851 -0.662243 3 6 0 -0.315814 -0.294931 -1.209355 4 6 0 1.172281 0.217137 0.241911 5 6 0 1.006290 -0.743499 1.220614 6 6 0 1.245794 -2.081442 0.977047 7 1 0 -0.729792 -3.415952 0.014519 8 1 0 -1.812540 -1.248919 -0.075330 9 1 0 0.370440 -0.497731 2.053627 10 1 0 2.031785 -2.353903 0.297676 11 1 0 1.042781 -2.805991 1.743225 12 1 0 0.515505 -2.875673 -1.181079 13 1 0 -0.860842 0.627802 -1.279270 14 1 0 0.433013 -0.432314 -1.967201 15 1 0 1.957383 0.092235 -0.480557 16 1 0 0.913014 1.238203 0.450680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380862 0.000000 3 C 2.414395 1.381388 0.000000 4 C 3.226545 2.802484 2.140750 0.000000 5 C 2.801874 2.777384 2.802485 1.381388 0.000000 6 C 2.140041 2.801874 3.226546 2.414394 1.380862 7 H 1.073878 2.127986 3.377872 4.107180 3.407440 8 H 2.105566 1.076391 2.106252 3.340526 3.143361 9 H 3.339762 3.143364 3.340528 2.106253 1.076391 10 H 2.412806 3.248871 3.467237 2.711477 2.120579 11 H 2.571053 3.407440 4.107181 3.377872 2.127987 12 H 1.074040 2.120580 2.711480 3.467237 3.248872 13 H 3.377552 2.128060 1.073955 2.572202 3.408235 14 H 2.712168 2.120615 1.074219 2.418363 3.253866 15 H 3.471139 3.253862 2.418360 1.074219 2.120615 16 H 4.107177 3.408238 2.572204 1.073955 2.128060 6 7 8 9 10 6 C 0.000000 7 H 2.571053 0.000000 8 H 3.339760 2.424139 0.000000 9 H 2.105566 3.726189 3.140405 0.000000 10 H 1.074040 2.972278 4.017333 3.047754 0.000000 11 H 1.073878 2.549998 3.726187 2.424140 1.808901 12 H 2.412806 1.808901 3.047754 4.017335 2.181300 13 H 4.107175 4.247707 2.424311 3.727075 4.443492 14 H 3.471143 3.765824 3.047709 4.021847 3.373166 15 H 2.712165 4.446727 4.021843 3.047710 2.568029 16 H 3.377551 4.954817 3.727078 2.424313 3.765407 11 12 13 14 15 11 H 0.000000 12 H 2.972277 0.000000 13 H 4.954815 3.765410 0.000000 14 H 4.446731 2.568034 1.808633 0.000000 15 H 3.765822 3.373162 2.977779 2.192936 0.000000 16 H 4.247707 4.443493 2.551839 2.977781 1.808633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070019 1.207077 -0.178033 2 6 0 1.388692 0.000254 0.412565 3 6 0 1.070377 -1.207318 -0.177925 4 6 0 -1.070374 -1.207319 -0.177926 5 6 0 -1.388692 0.000251 0.412566 6 6 0 -1.070022 1.207074 -0.178032 7 1 0 1.274997 2.124028 0.341966 8 1 0 1.570201 0.000625 1.473542 9 1 0 -1.570204 0.000622 1.473543 10 1 0 -1.090651 1.283498 -1.249151 11 1 0 -1.275001 2.124025 0.341966 12 1 0 1.090648 1.283502 -1.249151 13 1 0 1.275920 -2.123679 0.343049 14 1 0 1.096471 -1.284525 -1.249048 15 1 0 -1.096464 -1.284524 -1.249049 16 1 0 -1.275919 -2.123682 0.343045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316710 3.7617495 2.3794906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8397464577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 0.000001 -0.000023 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602791956 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212305 0.000135314 0.000024672 2 6 -0.000912876 -0.000204069 -0.000412796 3 6 0.000460270 0.000026556 0.000260052 4 6 -0.000238548 -0.000213811 -0.000421314 5 6 0.000426739 0.000256661 0.000892974 6 6 -0.000061323 0.000041096 -0.000241897 7 1 -0.000094988 -0.000019502 -0.000140451 8 1 0.000116848 0.000086362 0.000184622 9 1 -0.000198858 -0.000022159 -0.000123246 10 1 0.000310687 0.000119866 0.000209815 11 1 0.000135682 0.000059951 0.000084467 12 1 -0.000227232 -0.000065178 -0.000314756 13 1 -0.000058440 -0.000085703 -0.000088350 14 1 0.000011313 -0.000043301 0.000006491 15 1 0.000008832 -0.000044269 0.000004101 16 1 0.000109590 -0.000027816 0.000075616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912876 RMS 0.000262153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688986 RMS 0.000159766 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 --- -0.09380 0.00600 0.01425 0.01426 0.01654 Eigenvalues --- 0.02058 0.04116 0.04757 0.05115 0.05307 Eigenvalues --- 0.06301 0.06455 0.06638 0.06671 0.06951 Eigenvalues --- 0.07872 0.07986 0.08190 0.08289 0.08710 Eigenvalues --- 0.09771 0.10695 0.12013 0.14991 0.15008 Eigenvalues --- 0.15900 0.19275 0.33416 0.36030 0.36030 Eigenvalues --- 0.36035 0.36058 0.36058 0.36059 0.36069 Eigenvalues --- 0.36266 0.36368 0.37348 0.39378 0.40262 Eigenvalues --- 0.41543 0.593721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A1 1 0.62869 -0.58869 -0.14895 -0.14895 0.11421 A25 R13 R1 D17 D35 1 0.11412 0.11344 0.11344 0.11188 -0.11181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04484 0.11344 -0.00038 -0.09380 2 R2 -0.61776 -0.58869 0.00000 0.00600 3 R3 0.00319 -0.00318 -0.00035 0.01425 4 R4 0.00264 0.00256 -0.00011 0.01426 5 R5 -0.04485 -0.14895 -0.00009 0.01654 6 R6 0.00000 0.00166 0.00000 0.02058 7 R7 0.61780 0.62869 0.00000 0.04116 8 R8 -0.00318 -0.00325 -0.00012 0.04757 9 R9 -0.00264 0.00194 -0.00014 0.05115 10 R10 -0.04485 -0.14895 0.00000 0.05307 11 R11 -0.00264 0.00194 0.00000 0.06301 12 R12 -0.00318 -0.00325 0.00000 0.06455 13 R13 0.04485 0.11344 0.00000 0.06638 14 R14 0.00000 0.00165 -0.00027 0.06671 15 R15 0.00264 0.00256 0.00015 0.06951 16 R16 0.00318 -0.00318 0.00000 0.07872 17 A1 0.11757 0.11421 -0.00009 0.07986 18 A2 -0.02202 -0.02170 -0.00015 0.08190 19 A3 -0.03365 -0.03197 0.00000 0.08289 20 A4 -0.00399 -0.02369 0.00000 0.08710 21 A5 0.02133 0.02279 0.00005 0.09771 22 A6 -0.01470 -0.00537 0.00077 0.10695 23 A7 -0.00001 -0.01610 0.00012 0.12013 24 A8 0.00274 -0.00448 -0.00011 0.14991 25 A9 -0.00270 0.01936 0.00000 0.15008 26 A10 -0.11755 -0.10167 0.00000 0.15900 27 A11 0.02214 0.03603 0.00000 0.19275 28 A12 0.03417 0.02565 -0.00074 0.33416 29 A13 0.00390 0.00069 0.00000 0.36030 30 A14 -0.02146 -0.05513 0.00000 0.36030 31 A15 0.01485 0.01848 -0.00005 0.36035 32 A16 -0.11758 -0.10172 0.00001 0.36058 33 A17 -0.02139 -0.05506 0.00000 0.36058 34 A18 0.00389 0.00066 0.00001 0.36059 35 A19 0.03415 0.02565 -0.00004 0.36069 36 A20 0.02215 0.03603 -0.00010 0.36266 37 A21 0.01486 0.01848 0.00000 0.36368 38 A22 -0.00002 -0.01610 0.00045 0.37348 39 A23 -0.00272 0.01936 0.00000 0.39378 40 A24 0.00272 -0.00447 0.00017 0.40262 41 A25 0.11753 0.11412 0.00000 0.41543 42 A26 0.02140 0.02290 -0.00063 0.59372 43 A27 -0.00400 -0.02369 0.000001000.00000 44 A28 -0.03367 -0.03196 0.000001000.00000 45 A29 -0.02201 -0.02170 0.000001000.00000 46 A30 -0.01469 -0.00538 0.000001000.00000 47 D1 0.05909 0.05003 0.000001000.00000 48 D2 0.05953 0.04960 0.000001000.00000 49 D3 0.12629 0.09050 0.000001000.00000 50 D4 0.12673 0.09006 0.000001000.00000 51 D5 -0.02550 -0.03483 0.000001000.00000 52 D6 -0.02506 -0.03526 0.000001000.00000 53 D7 0.00002 0.00005 0.000001000.00000 54 D8 0.01013 0.00850 0.000001000.00000 55 D9 0.02084 0.01157 0.000001000.00000 56 D10 -0.02080 -0.01151 0.000001000.00000 57 D11 -0.01070 -0.00306 0.000001000.00000 58 D12 0.00001 0.00001 0.000001000.00000 59 D13 -0.01007 -0.00842 0.000001000.00000 60 D14 0.00003 0.00003 0.000001000.00000 61 D15 0.01074 0.00310 0.000001000.00000 62 D16 0.05911 0.05848 0.000001000.00000 63 D17 0.12624 0.11188 0.000001000.00000 64 D18 -0.02540 -0.05938 0.000001000.00000 65 D19 0.05976 0.05415 0.000001000.00000 66 D20 0.12689 0.10754 0.000001000.00000 67 D21 -0.02475 -0.06372 0.000001000.00000 68 D22 -0.00002 -0.00002 0.000001000.00000 69 D23 0.00987 -0.00605 0.000001000.00000 70 D24 0.02071 0.00046 0.000001000.00000 71 D25 -0.02074 -0.00047 0.000001000.00000 72 D26 -0.01085 -0.00650 0.000001000.00000 73 D27 -0.00001 0.00001 0.000001000.00000 74 D28 -0.00992 0.00602 0.000001000.00000 75 D29 -0.00003 -0.00001 0.000001000.00000 76 D30 0.01081 0.00650 0.000001000.00000 77 D31 -0.05903 -0.05835 0.000001000.00000 78 D32 -0.05950 -0.05404 0.000001000.00000 79 D33 0.02543 0.05946 0.000001000.00000 80 D34 0.02497 0.06377 0.000001000.00000 81 D35 -0.12619 -0.11181 0.000001000.00000 82 D36 -0.12666 -0.10749 0.000001000.00000 83 D37 -0.05917 -0.05018 0.000001000.00000 84 D38 0.02547 0.03476 0.000001000.00000 85 D39 -0.12634 -0.09058 0.000001000.00000 86 D40 -0.05979 -0.04973 0.000001000.00000 87 D41 0.02484 0.03521 0.000001000.00000 88 D42 -0.12696 -0.09013 0.000001000.00000 RFO step: Lambda0=1.537885396D-06 Lambda=-2.11798001D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239480 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60945 0.00000 0.00000 0.00093 0.00093 2.61039 R2 4.04409 0.00069 0.00000 -0.00285 -0.00285 4.04124 R3 2.02933 -0.00001 0.00000 0.00003 0.00003 2.02937 R4 2.02964 0.00006 0.00000 0.00018 0.00018 2.02982 R5 2.61045 0.00003 0.00000 -0.00015 -0.00015 2.61029 R6 2.03408 0.00002 0.00000 -0.00001 -0.00001 2.03407 R7 4.04543 0.00002 0.00000 0.00003 0.00003 4.04546 R8 2.02948 -0.00004 0.00000 -0.00003 -0.00003 2.02945 R9 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R10 2.61045 0.00003 0.00000 -0.00015 -0.00015 2.61029 R11 2.02998 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.02948 -0.00004 0.00000 -0.00003 -0.00003 2.02945 R13 2.60945 0.00000 0.00000 0.00093 0.00093 2.61038 R14 2.03408 0.00002 0.00000 -0.00001 -0.00001 2.03407 R15 2.02964 0.00006 0.00000 0.00018 0.00018 2.02982 R16 2.02933 -0.00001 0.00000 0.00003 0.00003 2.02937 A1 1.80367 0.00008 0.00000 0.00122 0.00122 1.80489 A2 2.08874 -0.00004 0.00000 -0.00070 -0.00071 2.08803 A3 2.07635 -0.00013 0.00000 -0.00210 -0.00211 2.07424 A4 1.76285 0.00004 0.00000 0.00186 0.00186 1.76471 A5 1.59000 0.00023 0.00000 0.00488 0.00489 1.59489 A6 2.00257 0.00000 0.00000 -0.00118 -0.00119 2.00138 A7 2.12703 -0.00059 0.00000 -0.00261 -0.00262 2.12441 A8 2.04901 0.00031 0.00000 0.00027 0.00026 2.04927 A9 2.04935 0.00022 0.00000 -0.00020 -0.00021 2.04915 A10 1.80332 0.00021 0.00000 0.00075 0.00075 1.80407 A11 2.08798 -0.00006 0.00000 -0.00019 -0.00019 2.08779 A12 2.07540 -0.00004 0.00000 -0.00026 -0.00026 2.07514 A13 1.76337 -0.00006 0.00000 0.00038 0.00038 1.76375 A14 1.59509 -0.00001 0.00000 -0.00003 -0.00003 1.59506 A15 2.00174 0.00003 0.00000 -0.00012 -0.00012 2.00161 A16 1.80332 0.00021 0.00000 0.00074 0.00075 1.80407 A17 1.59509 -0.00001 0.00000 -0.00003 -0.00003 1.59506 A18 1.76338 -0.00006 0.00000 0.00038 0.00038 1.76375 A19 2.07540 -0.00004 0.00000 -0.00026 -0.00026 2.07514 A20 2.08798 -0.00006 0.00000 -0.00019 -0.00019 2.08779 A21 2.00174 0.00003 0.00000 -0.00012 -0.00012 2.00161 A22 2.12703 -0.00059 0.00000 -0.00261 -0.00262 2.12441 A23 2.04936 0.00021 0.00000 -0.00020 -0.00021 2.04915 A24 2.04901 0.00031 0.00000 0.00027 0.00026 2.04927 A25 1.80367 0.00008 0.00000 0.00121 0.00122 1.80489 A26 1.59000 0.00023 0.00000 0.00489 0.00489 1.59489 A27 1.76285 0.00004 0.00000 0.00186 0.00186 1.76471 A28 2.07635 -0.00013 0.00000 -0.00210 -0.00211 2.07424 A29 2.08874 -0.00004 0.00000 -0.00070 -0.00071 2.08803 A30 2.00257 0.00000 0.00000 -0.00117 -0.00119 2.00138 D1 1.13037 -0.00002 0.00000 -0.00050 -0.00050 1.12988 D2 -1.64312 0.00010 0.00000 0.00728 0.00728 -1.63584 D3 3.07045 0.00007 0.00000 0.00234 0.00234 3.07278 D4 0.29695 0.00019 0.00000 0.01012 0.01011 0.30706 D5 -0.59489 -0.00030 0.00000 -0.00635 -0.00634 -0.60123 D6 2.91480 -0.00018 0.00000 0.00143 0.00144 2.91624 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -2.09714 0.00006 0.00000 0.00060 0.00060 -2.09654 D9 2.17060 0.00000 0.00000 0.00050 0.00049 2.17110 D10 -2.17060 0.00000 0.00000 -0.00048 -0.00048 -2.17108 D11 2.01544 0.00006 0.00000 0.00011 0.00011 2.01555 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 2.09714 -0.00006 0.00000 -0.00059 -0.00059 2.09656 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 -2.01544 -0.00006 0.00000 -0.00010 -0.00010 -2.01554 D16 -1.13020 -0.00005 0.00000 0.00073 0.00073 -1.12947 D17 -3.07031 -0.00009 0.00000 -0.00017 -0.00018 -3.07048 D18 0.60059 0.00005 0.00000 0.00105 0.00105 0.60164 D19 1.64323 -0.00015 0.00000 -0.00696 -0.00696 1.63628 D20 -0.29688 -0.00019 0.00000 -0.00786 -0.00786 -0.30474 D21 -2.90917 -0.00005 0.00000 -0.00663 -0.00663 -2.91580 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09755 -0.00001 0.00000 -0.00015 -0.00015 2.09740 D24 -2.16984 0.00001 0.00000 -0.00024 -0.00024 -2.17008 D25 2.16984 -0.00001 0.00000 0.00025 0.00025 2.17008 D26 -2.01580 -0.00002 0.00000 0.00009 0.00009 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09755 0.00001 0.00000 0.00016 0.00016 -2.09739 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00002 0.00000 -0.00008 -0.00008 2.01571 D31 1.13020 0.00005 0.00000 -0.00073 -0.00073 1.12947 D32 -1.64323 0.00015 0.00000 0.00696 0.00696 -1.63628 D33 -0.60058 -0.00005 0.00000 -0.00106 -0.00106 -0.60164 D34 2.90917 0.00005 0.00000 0.00663 0.00663 2.91580 D35 3.07031 0.00009 0.00000 0.00017 0.00017 3.07048 D36 0.29688 0.00019 0.00000 0.00786 0.00786 0.30474 D37 -1.13038 0.00002 0.00000 0.00049 0.00049 -1.12989 D38 0.59488 0.00029 0.00000 0.00634 0.00633 0.60122 D39 -3.07045 -0.00007 0.00000 -0.00234 -0.00234 -3.07279 D40 1.64313 -0.00010 0.00000 -0.00729 -0.00729 1.63583 D41 -2.91480 0.00018 0.00000 -0.00145 -0.00145 -2.91625 D42 -0.29695 -0.00019 0.00000 -0.01013 -0.01013 -0.30707 Item Value Threshold Converged? Maximum Force 0.000689 0.000015 NO RMS Force 0.000160 0.000010 NO Maximum Displacement 0.009700 0.000060 NO RMS Displacement 0.002395 0.000040 NO Predicted change in Energy=-9.804322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241258 -2.592658 -0.473431 2 6 0 -0.925844 -1.407813 -0.662189 3 6 0 -0.315764 -0.295756 -1.209126 4 6 0 1.172340 0.216317 0.242154 5 6 0 1.006176 -0.742985 1.222019 6 6 0 1.245298 -2.081119 0.976328 7 1 0 -0.729523 -3.416424 0.012633 8 1 0 -1.810518 -1.246920 -0.070522 9 1 0 0.365307 -0.498200 2.051459 10 1 0 2.034960 -2.350771 0.299945 11 1 0 1.044738 -2.805891 1.742965 12 1 0 0.512423 -2.874700 -1.184899 13 1 0 -0.860180 0.627218 -1.280337 14 1 0 0.433212 -0.434413 -1.966628 15 1 0 1.957550 0.090131 -0.480011 16 1 0 0.914228 1.237812 0.450164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381356 0.000000 3 C 2.412997 1.381307 0.000000 4 C 3.225006 2.803214 2.140768 0.000000 5 C 2.802129 2.779376 2.803213 1.381307 0.000000 6 C 2.138532 2.802130 3.225003 2.412996 1.381356 7 H 1.073895 2.128014 3.376753 4.106893 3.409184 8 H 2.106163 1.076385 2.106044 3.337105 3.139805 9 H 3.336127 3.139801 3.337103 2.106044 1.076385 10 H 2.416151 3.252880 3.467893 2.708762 2.119809 11 H 2.571315 3.409190 4.106895 3.376753 2.128015 12 H 1.074137 2.119810 2.708769 3.467904 3.252884 13 H 3.376650 2.127856 1.073937 2.572539 3.409183 14 H 2.709718 2.120402 1.074244 2.418362 3.254377 15 H 3.468740 3.254379 2.418362 1.074244 2.120401 16 H 4.106175 3.409182 2.572539 1.073937 2.127856 6 7 8 9 10 6 C 0.000000 7 H 2.571316 0.000000 8 H 3.336135 2.425328 0.000000 9 H 2.106164 3.724446 3.130111 0.000000 10 H 1.074137 2.976664 4.017889 3.047550 0.000000 11 H 1.073895 2.552411 3.724461 2.425331 1.808308 12 H 2.416150 1.808308 3.047550 4.017887 2.190293 13 H 4.106174 4.247338 2.424703 3.724144 4.443821 14 H 3.468734 3.763219 3.047903 4.019167 3.372740 15 H 2.709714 4.445108 4.019169 3.047903 2.563655 16 H 3.376649 4.955326 3.724143 2.424705 3.762516 11 12 13 14 15 11 H 0.000000 12 H 2.976657 0.000000 13 H 4.955331 3.762522 0.000000 14 H 4.445104 2.563664 1.808568 0.000000 15 H 3.763215 3.372756 2.978017 2.192894 0.000000 16 H 4.247340 4.443831 2.552643 2.978019 1.808568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069269 1.206491 -0.178224 2 6 0 1.389689 0.000098 0.413463 3 6 0 1.070380 -1.206506 -0.178278 4 6 0 -1.070388 -1.206501 -0.178273 5 6 0 -1.389687 0.000107 0.413465 6 6 0 -1.069263 1.206495 -0.178228 7 1 0 1.276209 2.123826 0.340354 8 1 0 1.565059 0.000079 1.475465 9 1 0 -1.565052 0.000093 1.475469 10 1 0 -1.095142 1.281346 -1.249441 11 1 0 -1.276201 2.123835 0.340342 12 1 0 1.095151 1.281352 -1.249436 13 1 0 1.276316 -2.123512 0.341368 14 1 0 1.096441 -1.282312 -1.249526 15 1 0 -1.096453 -1.282308 -1.249522 16 1 0 -1.276327 -2.123504 0.341375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346639 3.7601621 2.3804222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8485390414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801734 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257749 -0.000191356 0.000059726 2 6 -0.000090920 0.000392858 0.000147663 3 6 -0.000134937 -0.000087831 -0.000098975 4 6 0.000117791 -0.000000647 0.000147602 5 6 -0.000272749 0.000330031 -0.000029918 6 6 0.000015898 -0.000274483 -0.000176020 7 1 -0.000007665 -0.000009258 0.000054546 8 1 -0.000090522 -0.000034828 -0.000095258 9 1 0.000098516 0.000030212 0.000089073 10 1 0.000139502 -0.000005107 0.000008924 11 1 -0.000048778 -0.000023303 0.000014600 12 1 -0.000001930 -0.000053633 -0.000129042 13 1 0.000019009 0.000011316 -0.000000320 14 1 0.000010829 -0.000040490 0.000024143 15 1 -0.000008896 -0.000047244 0.000004897 16 1 -0.000002897 0.000003763 -0.000021641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392858 RMS 0.000124267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325451 RMS 0.000065079 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 --- -0.09716 0.00600 0.01424 0.01683 0.02037 Eigenvalues --- 0.02064 0.04130 0.04712 0.05073 0.05313 Eigenvalues --- 0.06294 0.06466 0.06648 0.06712 0.06862 Eigenvalues --- 0.07872 0.07984 0.08220 0.08286 0.08704 Eigenvalues --- 0.09781 0.10608 0.12055 0.14949 0.14967 Eigenvalues --- 0.15916 0.19269 0.33307 0.36030 0.36030 Eigenvalues --- 0.36037 0.36054 0.36058 0.36058 0.36065 Eigenvalues --- 0.36262 0.36368 0.37278 0.39383 0.40298 Eigenvalues --- 0.41538 0.593391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.61101 -0.59466 -0.14903 -0.14902 0.12026 R1 A1 A25 D42 D4 1 0.12026 0.11220 0.11212 -0.10812 0.10803 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04484 0.12026 0.00022 -0.09716 2 R2 -0.61725 -0.59466 0.00000 0.00600 3 R3 0.00319 -0.00219 0.00000 0.01424 4 R4 0.00265 0.00480 0.00000 0.01683 5 R5 -0.04481 -0.14903 0.00007 0.02037 6 R6 0.00000 0.00179 0.00000 0.02064 7 R7 0.61811 0.61101 0.00000 0.04130 8 R8 -0.00318 -0.00314 -0.00016 0.04712 9 R9 -0.00264 0.00151 -0.00001 0.05073 10 R10 -0.04481 -0.14902 0.00000 0.05313 11 R11 -0.00264 0.00151 0.00000 0.06294 12 R12 -0.00318 -0.00314 0.00000 0.06466 13 R13 0.04484 0.12026 0.00000 0.06648 14 R14 0.00000 0.00179 0.00003 0.06712 15 R15 0.00265 0.00480 0.00006 0.06862 16 R16 0.00319 -0.00219 0.00000 0.07872 17 A1 0.11749 0.11220 0.00002 0.07984 18 A2 -0.02239 -0.02254 0.00000 0.08220 19 A3 -0.03426 -0.03609 0.00000 0.08286 20 A4 -0.00399 -0.02070 0.00000 0.08704 21 A5 0.02168 0.03466 0.00000 0.09781 22 A6 -0.01497 -0.00773 0.00008 0.10608 23 A7 -0.00016 -0.02188 -0.00010 0.12055 24 A8 0.00305 -0.00307 -0.00002 0.14949 25 A9 -0.00281 0.01951 0.00000 0.14967 26 A10 -0.11757 -0.10066 0.00000 0.15916 27 A11 0.02218 0.03887 0.00000 0.19269 28 A12 0.03424 0.02362 -0.00022 0.33307 29 A13 0.00407 0.00060 0.00000 0.36030 30 A14 -0.02158 -0.05986 0.00000 0.36030 31 A15 0.01490 0.01955 -0.00009 0.36037 32 A16 -0.11760 -0.10071 0.00010 0.36054 33 A17 -0.02152 -0.05978 0.00000 0.36058 34 A18 0.00406 0.00057 0.00001 0.36058 35 A19 0.03422 0.02361 -0.00001 0.36065 36 A20 0.02218 0.03888 -0.00005 0.36262 37 A21 0.01491 0.01955 0.00000 0.36368 38 A22 -0.00017 -0.02188 0.00021 0.37278 39 A23 -0.00284 0.01950 0.00000 0.39383 40 A24 0.00302 -0.00307 0.00040 0.40298 41 A25 0.11746 0.11212 0.00000 0.41538 42 A26 0.02175 0.03477 0.00005 0.59339 43 A27 -0.00400 -0.02071 0.000001000.00000 44 A28 -0.03429 -0.03609 0.000001000.00000 45 A29 -0.02239 -0.02254 0.000001000.00000 46 A30 -0.01496 -0.00773 0.000001000.00000 47 D1 0.05943 0.05370 0.000001000.00000 48 D2 0.05978 0.06563 0.000001000.00000 49 D3 0.12644 0.09610 0.000001000.00000 50 D4 0.12679 0.10803 0.000001000.00000 51 D5 -0.02510 -0.04249 0.000001000.00000 52 D6 -0.02475 -0.03056 0.000001000.00000 53 D7 0.00002 0.00006 0.000001000.00000 54 D8 0.00990 0.00894 0.000001000.00000 55 D9 0.02075 0.01140 0.000001000.00000 56 D10 -0.02072 -0.01132 0.000001000.00000 57 D11 -0.01084 -0.00244 0.000001000.00000 58 D12 0.00001 0.00003 0.000001000.00000 59 D13 -0.00985 -0.00883 0.000001000.00000 60 D14 0.00003 0.00004 0.000001000.00000 61 D15 0.01088 0.00251 0.000001000.00000 62 D16 0.05908 0.05359 0.000001000.00000 63 D17 0.12601 0.10503 0.000001000.00000 64 D18 -0.02554 -0.06993 0.000001000.00000 65 D19 0.05993 0.03705 0.000001000.00000 66 D20 0.12686 0.08849 0.000001000.00000 67 D21 -0.02469 -0.08648 0.000001000.00000 68 D22 -0.00002 0.00000 0.000001000.00000 69 D23 0.00984 -0.00943 0.000001000.00000 70 D24 0.02072 -0.00293 0.000001000.00000 71 D25 -0.02075 0.00295 0.000001000.00000 72 D26 -0.01089 -0.00647 0.000001000.00000 73 D27 -0.00001 0.00002 0.000001000.00000 74 D28 -0.00990 0.00943 0.000001000.00000 75 D29 -0.00003 0.00000 0.000001000.00000 76 D30 0.01085 0.00650 0.000001000.00000 77 D31 -0.05900 -0.05348 0.000001000.00000 78 D32 -0.05967 -0.03694 0.000001000.00000 79 D33 0.02557 0.06998 0.000001000.00000 80 D34 0.02490 0.08652 0.000001000.00000 81 D35 -0.12597 -0.10498 0.000001000.00000 82 D36 -0.12663 -0.08844 0.000001000.00000 83 D37 -0.05951 -0.05386 0.000001000.00000 84 D38 0.02507 0.04241 0.000001000.00000 85 D39 -0.12648 -0.09619 0.000001000.00000 86 D40 -0.06004 -0.06578 0.000001000.00000 87 D41 0.02454 0.03049 0.000001000.00000 88 D42 -0.12702 -0.10812 0.000001000.00000 RFO step: Lambda0=5.164727867D-07 Lambda=-1.71594972D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049950 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.00033 0.00000 0.00043 0.00043 2.61082 R2 4.04124 -0.00006 0.00000 0.00170 0.00170 4.04294 R3 2.02937 0.00004 0.00000 0.00010 0.00010 2.02947 R4 2.02982 0.00010 0.00000 0.00021 0.00021 2.03003 R5 2.61029 -0.00008 0.00000 0.00026 0.00026 2.61055 R6 2.03407 0.00002 0.00000 0.00001 0.00001 2.03409 R7 4.04546 0.00011 0.00000 -0.00090 -0.00090 4.04457 R8 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R9 2.03003 0.00000 0.00000 -0.00003 -0.00003 2.03000 R10 2.61029 -0.00008 0.00000 0.00026 0.00026 2.61055 R11 2.03003 0.00000 0.00000 -0.00003 -0.00003 2.03000 R12 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R13 2.61038 0.00033 0.00000 0.00043 0.00043 2.61082 R14 2.03407 0.00002 0.00000 0.00001 0.00001 2.03409 R15 2.02982 0.00010 0.00000 0.00021 0.00021 2.03003 R16 2.02937 0.00004 0.00000 0.00010 0.00010 2.02947 A1 1.80489 0.00001 0.00000 -0.00043 -0.00043 1.80446 A2 2.08803 0.00000 0.00000 -0.00008 -0.00008 2.08795 A3 2.07424 -0.00002 0.00000 0.00012 0.00012 2.07437 A4 1.76471 -0.00003 0.00000 -0.00021 -0.00021 1.76450 A5 1.59489 0.00006 0.00000 0.00060 0.00060 1.59549 A6 2.00138 0.00000 0.00000 0.00000 0.00000 2.00139 A7 2.12441 -0.00012 0.00000 -0.00012 -0.00012 2.12429 A8 2.04927 0.00008 0.00000 0.00035 0.00035 2.04961 A9 2.04915 0.00006 0.00000 0.00027 0.00027 2.04941 A10 1.80407 0.00002 0.00000 0.00009 0.00009 1.80416 A11 2.08779 0.00003 0.00000 0.00023 0.00023 2.08802 A12 2.07514 -0.00003 0.00000 -0.00044 -0.00044 2.07470 A13 1.76375 -0.00002 0.00000 0.00024 0.00024 1.76399 A14 1.59506 0.00000 0.00000 0.00013 0.00013 1.59519 A15 2.00161 0.00001 0.00000 -0.00005 -0.00005 2.00156 A16 1.80407 0.00002 0.00000 0.00010 0.00010 1.80416 A17 1.59506 0.00000 0.00000 0.00013 0.00013 1.59519 A18 1.76375 -0.00002 0.00000 0.00024 0.00024 1.76399 A19 2.07514 -0.00003 0.00000 -0.00044 -0.00044 2.07470 A20 2.08779 0.00003 0.00000 0.00023 0.00023 2.08802 A21 2.00161 0.00001 0.00000 -0.00005 -0.00005 2.00156 A22 2.12441 -0.00012 0.00000 -0.00012 -0.00012 2.12429 A23 2.04915 0.00006 0.00000 0.00027 0.00027 2.04941 A24 2.04927 0.00008 0.00000 0.00035 0.00035 2.04961 A25 1.80489 0.00001 0.00000 -0.00043 -0.00043 1.80446 A26 1.59489 0.00006 0.00000 0.00060 0.00060 1.59549 A27 1.76471 -0.00003 0.00000 -0.00021 -0.00021 1.76450 A28 2.07424 -0.00002 0.00000 0.00012 0.00012 2.07437 A29 2.08803 0.00000 0.00000 -0.00008 -0.00008 2.08795 A30 2.00138 0.00000 0.00000 0.00000 0.00000 2.00139 D1 1.12988 0.00004 0.00000 0.00029 0.00029 1.13017 D2 -1.63584 -0.00002 0.00000 -0.00127 -0.00127 -1.63711 D3 3.07278 0.00001 0.00000 -0.00031 -0.00031 3.07247 D4 0.30706 -0.00005 0.00000 -0.00187 -0.00187 0.30519 D5 -0.60123 -0.00004 0.00000 -0.00021 -0.00021 -0.60144 D6 2.91624 -0.00009 0.00000 -0.00176 -0.00176 2.91448 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09654 0.00000 0.00000 -0.00024 -0.00023 -2.09678 D9 2.17110 -0.00001 0.00000 -0.00035 -0.00035 2.17074 D10 -2.17108 0.00001 0.00000 0.00034 0.00034 -2.17074 D11 2.01555 0.00001 0.00000 0.00011 0.00011 2.01567 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 0.00000 0.00000 0.00023 0.00023 2.09679 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01554 -0.00001 0.00000 -0.00012 -0.00012 -2.01566 D16 -1.12947 -0.00004 0.00000 -0.00055 -0.00055 -1.13002 D17 -3.07048 -0.00003 0.00000 -0.00103 -0.00103 -3.07151 D18 0.60164 -0.00004 0.00000 -0.00049 -0.00049 0.60115 D19 1.63628 0.00002 0.00000 0.00102 0.00102 1.63730 D20 -0.30474 0.00003 0.00000 0.00054 0.00054 -0.30419 D21 -2.91580 0.00002 0.00000 0.00108 0.00108 -2.91472 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09740 -0.00003 0.00000 -0.00040 -0.00040 2.09699 D24 -2.17008 -0.00002 0.00000 -0.00040 -0.00040 -2.17048 D25 2.17008 0.00002 0.00000 0.00040 0.00040 2.17048 D26 -2.01571 -0.00001 0.00000 -0.00001 -0.00001 -2.01571 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09739 0.00003 0.00000 0.00040 0.00040 -2.09699 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01571 0.00001 0.00000 0.00001 0.00001 2.01572 D31 1.12947 0.00004 0.00000 0.00055 0.00055 1.13002 D32 -1.63628 -0.00002 0.00000 -0.00102 -0.00102 -1.63730 D33 -0.60164 0.00004 0.00000 0.00049 0.00049 -0.60115 D34 2.91580 -0.00002 0.00000 -0.00108 -0.00108 2.91472 D35 3.07048 0.00003 0.00000 0.00102 0.00102 3.07151 D36 0.30474 -0.00003 0.00000 -0.00054 -0.00054 0.30419 D37 -1.12989 -0.00004 0.00000 -0.00028 -0.00028 -1.13017 D38 0.60122 0.00004 0.00000 0.00022 0.00022 0.60143 D39 -3.07279 -0.00001 0.00000 0.00032 0.00032 -3.07247 D40 1.63583 0.00002 0.00000 0.00127 0.00127 1.63710 D41 -2.91625 0.00009 0.00000 0.00177 0.00177 -2.91448 D42 -0.30707 0.00005 0.00000 0.00187 0.00187 -0.30520 Item Value Threshold Converged? Maximum Force 0.000325 0.000015 NO RMS Force 0.000065 0.000010 NO Maximum Displacement 0.001824 0.000060 NO RMS Displacement 0.000499 0.000040 NO Predicted change in Energy=-5.997955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241433 -2.592887 -0.473832 2 6 0 -0.925994 -1.407662 -0.661973 3 6 0 -0.315737 -0.295518 -1.208888 4 6 0 1.172038 0.216442 0.242069 5 6 0 1.005918 -0.742871 1.222128 6 6 0 1.245745 -2.081134 0.976537 7 1 0 -0.729645 -3.416614 0.012472 8 1 0 -1.811271 -1.247099 -0.071105 9 1 0 0.365894 -0.497916 2.052181 10 1 0 2.035925 -2.350634 0.300525 11 1 0 1.044941 -2.805964 1.743132 12 1 0 0.511867 -2.875082 -1.185809 13 1 0 -0.860035 0.627500 -1.280610 14 1 0 0.433169 -0.434664 -1.966346 15 1 0 1.957366 0.089830 -0.479869 16 1 0 0.914398 1.238102 0.449912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381586 0.000000 3 C 2.413241 1.381446 0.000000 4 C 3.225328 2.802988 2.140293 0.000000 5 C 2.802628 2.779221 2.802988 1.381446 0.000000 6 C 2.139429 2.802629 3.225327 2.413240 1.381586 7 H 1.073950 2.128219 3.377022 4.107092 3.409450 8 H 2.106592 1.076393 2.106343 3.337688 3.140582 9 H 3.337438 3.140580 3.337688 2.106343 1.076393 10 H 2.417576 3.254007 3.468738 2.709168 2.120181 11 H 2.571981 3.409452 4.107092 3.377022 2.128220 12 H 1.074247 2.120181 2.709171 3.468743 3.254008 13 H 3.377048 2.128133 1.073950 2.572322 3.409311 14 H 2.709356 2.120245 1.074227 2.418049 3.254136 15 H 3.468677 3.254137 2.418049 1.074227 2.120245 16 H 4.106790 3.409311 2.572323 1.073950 2.128133 6 7 8 9 10 6 C 0.000000 7 H 2.571982 0.000000 8 H 3.337441 2.425633 0.000000 9 H 2.106592 3.725509 3.132039 0.000000 10 H 1.074247 2.977863 4.019554 3.047928 0.000000 11 H 1.073950 2.552887 3.725515 2.425635 1.808449 12 H 2.417575 1.808449 3.047928 4.019553 2.192484 13 H 4.106790 4.247814 2.425258 3.725180 4.444756 14 H 3.468674 3.762962 3.047868 4.019588 3.373199 15 H 2.709355 4.444950 4.019589 3.047868 2.563406 16 H 3.377048 4.955867 3.725179 2.425259 3.762866 11 12 13 14 15 11 H 0.000000 12 H 2.977858 0.000000 13 H 4.955868 3.762869 0.000000 14 H 4.444947 2.563410 1.808536 0.000000 15 H 3.762961 3.373206 2.977923 2.192689 0.000000 16 H 4.247815 4.444761 2.552676 2.977924 1.808536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069716 1.206643 -0.178279 2 6 0 1.389611 -0.000017 0.413683 3 6 0 1.070144 -1.206598 -0.178344 4 6 0 -1.070149 -1.206595 -0.178342 5 6 0 -1.389610 -0.000012 0.413684 6 6 0 -1.069713 1.206645 -0.178281 7 1 0 1.276446 2.123933 0.340575 8 1 0 1.566021 -0.000152 1.475521 9 1 0 -1.566018 -0.000145 1.475523 10 1 0 -1.096240 1.281650 -1.249578 11 1 0 -1.276440 2.123938 0.340570 12 1 0 1.096244 1.281653 -1.249575 13 1 0 1.276335 -2.123881 0.340737 14 1 0 1.096341 -1.281757 -1.249619 15 1 0 -1.096348 -1.281755 -1.249617 16 1 0 -1.276341 -2.123877 0.340741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337182 3.7594975 2.3800370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8265223341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000000 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802336 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076121 0.000042501 0.000008763 2 6 -0.000007181 0.000123620 0.000010903 3 6 -0.000099216 -0.000141765 -0.000026900 4 6 0.000069136 -0.000083858 0.000137370 5 6 -0.000051683 0.000108285 -0.000032542 6 6 -0.000019825 0.000009552 -0.000084891 7 1 0.000006337 0.000021141 0.000026176 8 1 -0.000022746 -0.000028512 -0.000033360 9 1 0.000040225 -0.000006838 0.000028074 10 1 0.000017450 0.000013652 -0.000006060 11 1 -0.000031529 0.000008177 -0.000010669 12 1 0.000001775 0.000008362 -0.000021391 13 1 0.000007037 -0.000008545 0.000016591 14 1 0.000025344 -0.000021111 0.000006941 15 1 0.000001336 -0.000029362 -0.000016495 16 1 -0.000012582 -0.000015298 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141765 RMS 0.000049790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147558 RMS 0.000036422 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 --- -0.07831 0.00600 0.01191 0.01424 0.01694 Eigenvalues --- 0.02063 0.03939 0.04130 0.05202 0.05314 Eigenvalues --- 0.06293 0.06467 0.06648 0.06789 0.06993 Eigenvalues --- 0.07872 0.07984 0.08256 0.08285 0.08703 Eigenvalues --- 0.09783 0.10592 0.12083 0.14974 0.15001 Eigenvalues --- 0.15914 0.19266 0.32927 0.36030 0.36030 Eigenvalues --- 0.36030 0.36055 0.36058 0.36058 0.36068 Eigenvalues --- 0.36244 0.36368 0.37187 0.39383 0.39754 Eigenvalues --- 0.41537 0.600111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.61787 -0.57645 -0.13761 -0.13759 0.12553 R1 A16 A10 D36 D20 1 0.12551 -0.10794 -0.10790 -0.10760 0.10759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04484 0.12551 0.00014 -0.07831 2 R2 -0.61751 -0.57645 0.00000 0.00600 3 R3 0.00319 -0.00085 0.00005 0.01191 4 R4 0.00264 0.00536 0.00000 0.01424 5 R5 -0.04482 -0.13761 0.00000 0.01694 6 R6 0.00000 0.00245 0.00000 0.02063 7 R7 0.61786 0.61787 0.00003 0.03939 8 R8 -0.00318 -0.00198 0.00000 0.04130 9 R9 -0.00264 0.00002 0.00002 0.05202 10 R10 -0.04482 -0.13759 0.00000 0.05314 11 R11 -0.00264 0.00002 0.00000 0.06293 12 R12 -0.00318 -0.00198 0.00000 0.06467 13 R13 0.04484 0.12553 0.00000 0.06648 14 R14 0.00000 0.00245 0.00001 0.06789 15 R15 0.00264 0.00536 -0.00002 0.06993 16 R16 0.00318 -0.00085 0.00000 0.07872 17 A1 0.11751 0.10325 0.00002 0.07984 18 A2 -0.02234 -0.02923 0.00001 0.08256 19 A3 -0.03429 -0.03368 0.00000 0.08285 20 A4 -0.00400 -0.01951 0.00000 0.08703 21 A5 0.02166 0.06447 0.00002 0.09783 22 A6 -0.01497 -0.01372 0.00000 0.10592 23 A7 -0.00006 -0.01111 -0.00001 0.12083 24 A8 0.00294 0.00122 0.00000 0.14974 25 A9 -0.00282 0.01909 -0.00003 0.15001 26 A10 -0.11752 -0.10790 0.00000 0.15914 27 A11 0.02223 0.05018 0.00000 0.19266 28 A12 0.03425 0.01442 -0.00008 0.32927 29 A13 0.00406 0.01182 0.00000 0.36030 30 A14 -0.02166 -0.06544 0.00000 0.36030 31 A15 0.01492 0.01769 0.00000 0.36030 32 A16 -0.11756 -0.10794 0.00001 0.36055 33 A17 -0.02159 -0.06534 0.00000 0.36058 34 A18 0.00405 0.01176 0.00000 0.36058 35 A19 0.03423 0.01443 0.00000 0.36068 36 A20 0.02224 0.05016 -0.00003 0.36244 37 A21 0.01493 0.01770 0.00000 0.36368 38 A22 -0.00007 -0.01104 0.00003 0.37187 39 A23 -0.00285 0.01904 0.00000 0.39383 40 A24 0.00291 0.00119 -0.00009 0.39754 41 A25 0.11748 0.10320 0.00000 0.41537 42 A26 0.02172 0.06458 -0.00027 0.60011 43 A27 -0.00401 -0.01953 0.000001000.00000 44 A28 -0.03431 -0.03365 0.000001000.00000 45 A29 -0.02233 -0.02926 0.000001000.00000 46 A30 -0.01496 -0.01373 0.000001000.00000 47 D1 0.05931 0.06435 0.000001000.00000 48 D2 0.05975 0.03255 0.000001000.00000 49 D3 0.12630 0.09872 0.000001000.00000 50 D4 0.12673 0.06692 0.000001000.00000 51 D5 -0.02522 -0.06276 0.000001000.00000 52 D6 -0.02479 -0.09456 0.000001000.00000 53 D7 0.00002 -0.00012 0.000001000.00000 54 D8 0.00988 -0.00098 0.000001000.00000 55 D9 0.02074 0.00068 0.000001000.00000 56 D10 -0.02070 -0.00098 0.000001000.00000 57 D11 -0.01085 -0.00184 0.000001000.00000 58 D12 0.00001 -0.00018 0.000001000.00000 59 D13 -0.00982 0.00069 0.000001000.00000 60 D14 0.00003 -0.00017 0.000001000.00000 61 D15 0.01089 0.00149 0.000001000.00000 62 D16 0.05921 0.04222 0.000001000.00000 63 D17 0.12616 0.07944 0.000001000.00000 64 D18 -0.02539 -0.09522 0.000001000.00000 65 D19 0.05996 0.07037 0.000001000.00000 66 D20 0.12690 0.10759 0.000001000.00000 67 D21 -0.02464 -0.06707 0.000001000.00000 68 D22 -0.00002 -0.00005 0.000001000.00000 69 D23 0.00983 -0.02186 0.000001000.00000 70 D24 0.02071 -0.01721 0.000001000.00000 71 D25 -0.02074 0.01716 0.000001000.00000 72 D26 -0.01089 -0.00465 0.000001000.00000 73 D27 -0.00001 0.00000 0.000001000.00000 74 D28 -0.00989 0.02179 0.000001000.00000 75 D29 -0.00003 -0.00002 0.000001000.00000 76 D30 0.01084 0.00463 0.000001000.00000 77 D31 -0.05914 -0.04214 0.000001000.00000 78 D32 -0.05969 -0.07028 0.000001000.00000 79 D33 0.02541 0.09520 0.000001000.00000 80 D34 0.02486 0.06706 0.000001000.00000 81 D35 -0.12612 -0.07947 0.000001000.00000 82 D36 -0.12668 -0.10760 0.000001000.00000 83 D37 -0.05939 -0.06426 0.000001000.00000 84 D38 0.02519 0.06297 0.000001000.00000 85 D39 -0.12635 -0.09854 0.000001000.00000 86 D40 -0.06001 -0.03248 0.000001000.00000 87 D41 0.02457 0.09474 0.000001000.00000 88 D42 -0.12696 -0.06676 0.000001000.00000 RFO step: Lambda0=2.506541490D-07 Lambda=-4.49381512D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043647 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00003 0.00000 -0.00037 -0.00037 2.61044 R2 4.04294 -0.00006 0.00000 0.00162 0.00162 4.04455 R3 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R4 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 R5 2.61055 -0.00015 0.00000 -0.00003 -0.00003 2.61053 R6 2.03409 0.00000 0.00000 -0.00005 -0.00005 2.03403 R7 4.04457 0.00008 0.00000 -0.00063 -0.00063 4.04394 R8 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R9 2.03000 0.00002 0.00000 0.00003 0.00003 2.03002 R10 2.61055 -0.00015 0.00000 -0.00003 -0.00003 2.61053 R11 2.03000 0.00002 0.00000 0.00003 0.00003 2.03002 R12 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R13 2.61082 -0.00003 0.00000 -0.00037 -0.00037 2.61044 R14 2.03409 0.00000 0.00000 -0.00005 -0.00005 2.03403 R15 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 R16 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 A1 1.80446 0.00004 0.00000 -0.00014 -0.00014 1.80431 A2 2.08795 -0.00001 0.00000 -0.00002 -0.00002 2.08794 A3 2.07437 -0.00001 0.00000 0.00023 0.00023 2.07460 A4 1.76450 -0.00003 0.00000 -0.00044 -0.00044 1.76406 A5 1.59549 -0.00001 0.00000 -0.00034 -0.00034 1.59515 A6 2.00139 0.00001 0.00000 0.00028 0.00028 2.00166 A7 2.12429 -0.00012 0.00000 -0.00015 -0.00015 2.12415 A8 2.04961 0.00005 0.00000 0.00009 0.00009 2.04970 A9 2.04941 0.00008 0.00000 0.00040 0.00040 2.04981 A10 1.80416 0.00002 0.00000 0.00027 0.00027 1.80443 A11 2.08802 0.00000 0.00000 -0.00002 -0.00002 2.08800 A12 2.07470 -0.00001 0.00000 -0.00018 -0.00018 2.07452 A13 1.76399 -0.00001 0.00000 0.00014 0.00014 1.76413 A14 1.59519 -0.00002 0.00000 -0.00012 -0.00012 1.59506 A15 2.00156 0.00001 0.00000 0.00005 0.00005 2.00161 A16 1.80416 0.00002 0.00000 0.00027 0.00027 1.80443 A17 1.59519 -0.00002 0.00000 -0.00012 -0.00012 1.59507 A18 1.76399 -0.00001 0.00000 0.00014 0.00014 1.76412 A19 2.07470 -0.00001 0.00000 -0.00018 -0.00018 2.07452 A20 2.08802 0.00000 0.00000 -0.00002 -0.00002 2.08800 A21 2.00156 0.00001 0.00000 0.00005 0.00005 2.00161 A22 2.12429 -0.00012 0.00000 -0.00015 -0.00015 2.12415 A23 2.04941 0.00008 0.00000 0.00039 0.00039 2.04981 A24 2.04961 0.00005 0.00000 0.00009 0.00009 2.04970 A25 1.80446 0.00004 0.00000 -0.00014 -0.00014 1.80432 A26 1.59549 -0.00001 0.00000 -0.00034 -0.00034 1.59515 A27 1.76450 -0.00003 0.00000 -0.00044 -0.00044 1.76405 A28 2.07437 -0.00001 0.00000 0.00023 0.00023 2.07460 A29 2.08795 -0.00001 0.00000 -0.00002 -0.00002 2.08793 A30 2.00139 0.00001 0.00000 0.00028 0.00027 2.00166 D1 1.13017 0.00000 0.00000 -0.00015 -0.00015 1.13002 D2 -1.63711 -0.00001 0.00000 -0.00125 -0.00125 -1.63836 D3 3.07247 -0.00001 0.00000 -0.00081 -0.00081 3.07166 D4 0.30519 -0.00002 0.00000 -0.00192 -0.00192 0.30328 D5 -0.60144 -0.00001 0.00000 0.00027 0.00027 -0.60116 D6 2.91448 -0.00002 0.00000 -0.00083 -0.00083 2.91364 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09678 0.00001 0.00000 -0.00012 -0.00012 -2.09690 D9 2.17074 0.00000 0.00000 -0.00027 -0.00027 2.17047 D10 -2.17074 0.00000 0.00000 0.00026 0.00026 -2.17048 D11 2.01567 0.00001 0.00000 0.00014 0.00014 2.01581 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09679 -0.00001 0.00000 0.00011 0.00011 2.09689 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.01566 -0.00001 0.00000 -0.00016 -0.00016 -2.01582 D16 -1.13002 0.00000 0.00000 -0.00006 -0.00006 -1.13007 D17 -3.07151 0.00000 0.00000 -0.00040 -0.00040 -3.07191 D18 0.60115 -0.00001 0.00000 -0.00010 -0.00010 0.60105 D19 1.63730 0.00001 0.00000 0.00099 0.00099 1.63828 D20 -0.30419 0.00001 0.00000 0.00064 0.00064 -0.30355 D21 -2.91472 0.00000 0.00000 0.00094 0.00094 -2.91378 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09699 -0.00001 0.00000 -0.00019 -0.00019 2.09681 D24 -2.17048 -0.00001 0.00000 -0.00015 -0.00015 -2.17062 D25 2.17048 0.00001 0.00000 0.00014 0.00014 2.17062 D26 -2.01571 -0.00001 0.00000 -0.00004 -0.00004 -2.01576 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09699 0.00001 0.00000 0.00018 0.00018 -2.09681 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01572 0.00001 0.00000 0.00004 0.00004 2.01575 D31 1.13002 0.00000 0.00000 0.00006 0.00006 1.13007 D32 -1.63730 -0.00001 0.00000 -0.00099 -0.00099 -1.63828 D33 -0.60115 0.00001 0.00000 0.00010 0.00010 -0.60105 D34 2.91472 0.00000 0.00000 -0.00094 -0.00094 2.91378 D35 3.07151 0.00000 0.00000 0.00040 0.00040 3.07191 D36 0.30419 -0.00001 0.00000 -0.00064 -0.00064 0.30355 D37 -1.13017 0.00000 0.00000 0.00015 0.00015 -1.13002 D38 0.60143 0.00001 0.00000 -0.00027 -0.00027 0.60117 D39 -3.07247 0.00001 0.00000 0.00082 0.00082 -3.07165 D40 1.63710 0.00001 0.00000 0.00126 0.00126 1.63836 D41 -2.91448 0.00002 0.00000 0.00084 0.00084 -2.91364 D42 -0.30520 0.00002 0.00000 0.00192 0.00192 -0.30327 Item Value Threshold Converged? Maximum Force 0.000148 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.001966 0.000060 NO RMS Displacement 0.000436 0.000040 NO Predicted change in Energy=-9.937498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241708 -2.592804 -0.474210 2 6 0 -0.926150 -1.407698 -0.662077 3 6 0 -0.315682 -0.295541 -1.208693 4 6 0 1.171866 0.216338 0.242036 5 6 0 1.006025 -0.742816 1.222278 6 6 0 1.246061 -2.080847 0.976742 7 1 0 -0.729721 -3.416378 0.012527 8 1 0 -1.812037 -1.247647 -0.072038 9 1 0 0.366935 -0.497837 2.053005 10 1 0 2.035981 -2.350441 0.300487 11 1 0 1.044796 -2.805744 1.743137 12 1 0 0.511848 -2.874908 -1.185933 13 1 0 -0.859972 0.627449 -1.280618 14 1 0 0.433342 -0.434840 -1.966028 15 1 0 1.957130 0.089508 -0.479954 16 1 0 0.914430 1.238038 0.449864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381388 0.000000 3 C 2.412956 1.381432 0.000000 4 C 3.225287 2.802960 2.139961 0.000000 5 C 2.803098 2.779597 2.802960 1.381432 0.000000 6 C 2.140284 2.803098 3.225289 2.412957 1.381388 7 H 1.073938 2.128020 3.376749 4.106742 3.409434 8 H 2.106448 1.076364 2.106554 3.338498 3.141907 9 H 3.338585 3.141908 3.338497 2.106554 1.076364 10 H 2.418008 3.254153 3.468510 2.708961 2.120134 11 H 2.572365 3.409430 4.106741 3.376749 2.128020 12 H 1.074233 2.120133 2.708959 3.468504 3.254151 13 H 3.376770 2.128097 1.073934 2.572130 3.409407 14 H 2.708879 2.120132 1.074242 2.417643 3.253937 15 H 3.468389 3.253936 2.417643 1.074242 2.120132 16 H 4.106813 3.409408 2.572129 1.073934 2.128097 6 7 8 9 10 6 C 0.000000 7 H 2.572365 0.000000 8 H 3.338581 2.425274 0.000000 9 H 2.106448 3.726135 3.134636 0.000000 10 H 1.074233 2.977961 4.020221 3.047815 0.000000 11 H 1.073938 2.552801 3.726127 2.425273 1.808588 12 H 2.418008 1.808588 3.047815 4.020221 2.192599 13 H 4.106813 4.247555 2.425506 3.726206 4.444577 14 H 3.468393 3.762575 3.047881 4.020075 3.372695 15 H 2.708879 4.444428 4.020075 3.047881 2.562939 16 H 3.376770 4.955611 3.726209 2.425505 3.762628 11 12 13 14 15 11 H 0.000000 12 H 2.977964 0.000000 13 H 4.955608 3.762626 0.000000 14 H 4.444431 2.562937 1.808564 0.000000 15 H 3.762575 3.372685 2.977668 2.192096 0.000000 16 H 4.247555 4.444572 2.552624 2.977666 1.808564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070141 1.206471 -0.178322 2 6 0 1.389798 0.000006 0.413701 3 6 0 1.069982 -1.206485 -0.178289 4 6 0 -1.069979 -1.206486 -0.178292 5 6 0 -1.389799 0.000003 0.413700 6 6 0 -1.070143 1.206471 -0.178320 7 1 0 1.276400 2.123749 0.340718 8 1 0 1.567317 0.000076 1.475325 9 1 0 -1.567319 0.000069 1.475324 10 1 0 -1.096302 1.281496 -1.249611 11 1 0 -1.276401 2.123746 0.340725 12 1 0 1.096297 1.281492 -1.249614 13 1 0 1.276313 -2.123807 0.340635 14 1 0 1.096051 -1.281445 -1.249596 15 1 0 -1.096046 -1.281444 -1.249599 16 1 0 -1.276311 -2.123809 0.340630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346102 3.7586046 2.3799066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8273477057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802433 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008763 -0.000006596 -0.000014397 2 6 -0.000056359 -0.000025245 0.000013163 3 6 0.000049919 0.000024916 0.000006493 4 6 -0.000012650 0.000003405 -0.000054577 5 6 -0.000005954 -0.000007885 0.000062400 6 6 0.000015460 0.000001685 0.000009243 7 1 0.000009604 -0.000005045 -0.000002586 8 1 -0.000001120 0.000013895 0.000013597 9 1 -0.000017527 0.000008225 -0.000002390 10 1 -0.000006163 0.000003073 -0.000022738 11 1 0.000004556 -0.000006851 -0.000007570 12 1 0.000020177 0.000012075 0.000002917 13 1 0.000000476 0.000001680 -0.000002537 14 1 -0.000001470 -0.000011370 -0.000004503 15 1 0.000007968 -0.000008127 0.000004706 16 1 0.000001846 0.000002163 -0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062400 RMS 0.000019037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056343 RMS 0.000013336 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 --- -0.07977 0.00600 0.01424 0.01657 0.01836 Eigenvalues --- 0.02062 0.03628 0.04130 0.05280 0.05314 Eigenvalues --- 0.06294 0.06466 0.06648 0.06801 0.07153 Eigenvalues --- 0.07873 0.07962 0.08286 0.08318 0.08704 Eigenvalues --- 0.09766 0.10608 0.12011 0.14978 0.15028 Eigenvalues --- 0.15915 0.19265 0.32295 0.36022 0.36030 Eigenvalues --- 0.36030 0.36051 0.36058 0.36058 0.36066 Eigenvalues --- 0.36223 0.36368 0.37038 0.39384 0.39696 Eigenvalues --- 0.41537 0.596111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.58546 -0.58543 -0.14032 -0.14031 0.12461 R1 A16 A10 D41 D6 1 0.12459 -0.10793 -0.10789 0.10723 -0.10693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04483 0.12459 -0.00003 -0.07977 2 R2 -0.61774 -0.58543 0.00000 0.00600 3 R3 0.00318 -0.00001 0.00000 0.01424 4 R4 0.00264 0.00513 0.00000 0.01657 5 R5 -0.04483 -0.14032 0.00001 0.01836 6 R6 0.00000 0.00050 0.00000 0.02062 7 R7 0.61762 0.58546 0.00000 0.03628 8 R8 -0.00318 -0.00215 0.00000 0.04130 9 R9 -0.00264 -0.00024 -0.00002 0.05280 10 R10 -0.04483 -0.14031 0.00000 0.05314 11 R11 -0.00264 -0.00024 0.00000 0.06294 12 R12 -0.00319 -0.00215 0.00000 0.06466 13 R13 0.04483 0.12461 0.00000 0.06648 14 R14 0.00000 0.00049 0.00000 0.06801 15 R15 0.00264 0.00513 -0.00001 0.07153 16 R16 0.00318 -0.00002 0.00000 0.07873 17 A1 0.11755 0.09849 0.00001 0.07962 18 A2 -0.02226 -0.03750 0.00000 0.08286 19 A3 -0.03424 -0.03689 0.00002 0.08318 20 A4 -0.00403 -0.01078 0.00000 0.08704 21 A5 0.02162 0.09288 0.00000 0.09766 22 A6 -0.01494 -0.01774 0.00000 0.10608 23 A7 0.00003 -0.00757 -0.00003 0.12011 24 A8 0.00284 -0.00560 0.00000 0.14978 25 A9 -0.00285 0.01731 0.00001 0.15028 26 A10 -0.11750 -0.10789 0.00000 0.15915 27 A11 0.02228 0.05114 0.00000 0.19265 28 A12 0.03426 0.01257 -0.00009 0.32295 29 A13 0.00404 0.02106 0.00000 0.36022 30 A14 -0.02170 -0.07053 0.00000 0.36030 31 A15 0.01493 0.01625 0.00000 0.36030 32 A16 -0.11753 -0.10793 0.00000 0.36051 33 A17 -0.02163 -0.07040 0.00000 0.36058 34 A18 0.00403 0.02099 0.00000 0.36058 35 A19 0.03424 0.01259 0.00001 0.36066 36 A20 0.02228 0.05111 0.00000 0.36223 37 A21 0.01494 0.01626 0.00000 0.36368 38 A22 0.00002 -0.00748 0.00005 0.37038 39 A23 -0.00287 0.01723 0.00000 0.39384 40 A24 0.00282 -0.00563 0.00002 0.39696 41 A25 0.11752 0.09846 0.00000 0.41537 42 A26 0.02168 0.09299 -0.00003 0.59611 43 A27 -0.00405 -0.01084 0.000001000.00000 44 A28 -0.03426 -0.03685 0.000001000.00000 45 A29 -0.02226 -0.03754 0.000001000.00000 46 A30 -0.01493 -0.01775 0.000001000.00000 47 D1 0.05921 0.06621 0.000001000.00000 48 D2 0.05972 0.05008 0.000001000.00000 49 D3 0.12619 0.10414 0.000001000.00000 50 D4 0.12669 0.08800 0.000001000.00000 51 D5 -0.02534 -0.09080 0.000001000.00000 52 D6 -0.02484 -0.10693 0.000001000.00000 53 D7 0.00002 -0.00021 0.000001000.00000 54 D8 0.00989 -0.00511 0.000001000.00000 55 D9 0.02074 -0.00684 0.000001000.00000 56 D10 -0.02070 0.00633 0.000001000.00000 57 D11 -0.01084 0.00143 0.000001000.00000 58 D12 0.00001 -0.00030 0.000001000.00000 59 D13 -0.00983 0.00462 0.000001000.00000 60 D14 0.00003 -0.00028 0.000001000.00000 61 D15 0.01088 -0.00201 0.000001000.00000 62 D16 0.05935 0.03803 0.000001000.00000 63 D17 0.12630 0.06327 0.000001000.00000 64 D18 -0.02526 -0.10603 0.000001000.00000 65 D19 0.06000 0.04951 0.000001000.00000 66 D20 0.12695 0.07474 0.000001000.00000 67 D21 -0.02461 -0.09456 0.000001000.00000 68 D22 -0.00002 -0.00009 0.000001000.00000 69 D23 0.00983 -0.02529 0.000001000.00000 70 D24 0.02070 -0.02217 0.000001000.00000 71 D25 -0.02074 0.02206 0.000001000.00000 72 D26 -0.01088 -0.00314 0.000001000.00000 73 D27 -0.00001 -0.00002 0.000001000.00000 74 D28 -0.00989 0.02515 0.000001000.00000 75 D29 -0.00003 -0.00004 0.000001000.00000 76 D30 0.01084 0.00307 0.000001000.00000 77 D31 -0.05927 -0.03795 0.000001000.00000 78 D32 -0.05973 -0.04939 0.000001000.00000 79 D33 0.02528 0.10598 0.000001000.00000 80 D34 0.02482 0.09454 0.000001000.00000 81 D35 -0.12625 -0.06331 0.000001000.00000 82 D36 -0.12672 -0.07476 0.000001000.00000 83 D37 -0.05929 -0.06600 0.000001000.00000 84 D38 0.02532 0.09114 0.000001000.00000 85 D39 -0.12623 -0.10381 0.000001000.00000 86 D40 -0.05998 -0.04991 0.000001000.00000 87 D41 0.02462 0.10723 0.000001000.00000 88 D42 -0.12692 -0.08772 0.000001000.00000 RFO step: Lambda0=1.023487992D-08 Lambda=-6.68045818D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014703 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00001 0.00000 0.00011 0.00011 2.61055 R2 4.04455 0.00000 0.00000 -0.00034 -0.00034 4.04421 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61053 0.00003 0.00000 0.00003 0.00003 2.61056 R6 2.03403 0.00001 0.00000 0.00002 0.00002 2.03405 R7 4.04394 -0.00002 0.00000 0.00012 0.00012 4.04406 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.61053 0.00003 0.00000 0.00003 0.00003 2.61056 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R13 2.61044 0.00001 0.00000 0.00011 0.00011 2.61055 R14 2.03403 0.00001 0.00000 0.00002 0.00002 2.03405 R15 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80431 0.00001 0.00000 0.00005 0.00005 1.80437 A2 2.08794 0.00001 0.00000 0.00009 0.00009 2.08802 A3 2.07460 -0.00001 0.00000 -0.00010 -0.00010 2.07450 A4 1.76406 -0.00001 0.00000 -0.00003 -0.00003 1.76403 A5 1.59515 -0.00001 0.00000 0.00002 0.00002 1.59517 A6 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 A7 2.12415 -0.00006 0.00000 -0.00017 -0.00017 2.12398 A8 2.04970 0.00003 0.00000 0.00011 0.00011 2.04981 A9 2.04981 0.00002 0.00000 0.00002 0.00002 2.04983 A10 1.80443 0.00001 0.00000 -0.00003 -0.00003 1.80440 A11 2.08800 0.00000 0.00000 0.00008 0.00008 2.08808 A12 2.07452 -0.00001 0.00000 -0.00010 -0.00010 2.07441 A13 1.76413 -0.00001 0.00000 0.00002 0.00002 1.76415 A14 1.59506 0.00000 0.00000 0.00004 0.00004 1.59510 A15 2.00161 0.00000 0.00000 0.00000 0.00000 2.00162 A16 1.80443 0.00001 0.00000 -0.00003 -0.00003 1.80440 A17 1.59507 0.00000 0.00000 0.00004 0.00004 1.59510 A18 1.76412 -0.00001 0.00000 0.00002 0.00002 1.76415 A19 2.07452 -0.00001 0.00000 -0.00010 -0.00010 2.07441 A20 2.08800 0.00000 0.00000 0.00008 0.00008 2.08808 A21 2.00161 0.00000 0.00000 0.00000 0.00000 2.00162 A22 2.12415 -0.00006 0.00000 -0.00017 -0.00017 2.12398 A23 2.04981 0.00002 0.00000 0.00002 0.00002 2.04983 A24 2.04970 0.00003 0.00000 0.00011 0.00011 2.04981 A25 1.80432 0.00001 0.00000 0.00005 0.00005 1.80437 A26 1.59515 -0.00001 0.00000 0.00002 0.00002 1.59517 A27 1.76405 -0.00001 0.00000 -0.00002 -0.00002 1.76403 A28 2.07460 -0.00001 0.00000 -0.00010 -0.00010 2.07450 A29 2.08793 0.00001 0.00000 0.00009 0.00009 2.08802 A30 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 D1 1.13002 0.00001 0.00000 0.00010 0.00010 1.13011 D2 -1.63836 0.00001 0.00000 0.00020 0.00020 -1.63816 D3 3.07166 0.00000 0.00000 0.00014 0.00014 3.07180 D4 0.30328 0.00000 0.00000 0.00024 0.00024 0.30352 D5 -0.60116 0.00001 0.00000 0.00007 0.00007 -0.60109 D6 2.91364 0.00001 0.00000 0.00017 0.00017 2.91382 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09690 0.00001 0.00000 0.00008 0.00008 -2.09682 D9 2.17047 0.00001 0.00000 0.00010 0.00010 2.17057 D10 -2.17048 -0.00001 0.00000 -0.00011 -0.00011 -2.17059 D11 2.01581 0.00000 0.00000 -0.00002 -0.00002 2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09689 -0.00001 0.00000 -0.00009 -0.00009 2.09680 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.01582 0.00000 0.00000 0.00002 0.00002 -2.01580 D16 -1.13007 -0.00001 0.00000 -0.00005 -0.00005 -1.13013 D17 -3.07191 -0.00001 0.00000 -0.00010 -0.00010 -3.07201 D18 0.60105 0.00000 0.00000 -0.00006 -0.00006 0.60099 D19 1.63828 -0.00001 0.00000 -0.00014 -0.00014 1.63815 D20 -0.30355 -0.00001 0.00000 -0.00018 -0.00018 -0.30373 D21 -2.91378 0.00000 0.00000 -0.00015 -0.00015 -2.91392 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09681 -0.00001 0.00000 -0.00010 -0.00010 2.09670 D24 -2.17062 0.00000 0.00000 -0.00009 -0.00009 -2.17071 D25 2.17062 0.00000 0.00000 0.00008 0.00008 2.17070 D26 -2.01576 0.00000 0.00000 -0.00002 -0.00002 -2.01577 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09681 0.00001 0.00000 0.00010 0.00010 -2.09671 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01575 0.00000 0.00000 0.00001 0.00001 2.01576 D31 1.13007 0.00001 0.00000 0.00005 0.00005 1.13013 D32 -1.63828 0.00001 0.00000 0.00014 0.00014 -1.63815 D33 -0.60105 0.00000 0.00000 0.00006 0.00006 -0.60098 D34 2.91378 0.00000 0.00000 0.00015 0.00015 2.91393 D35 3.07191 0.00001 0.00000 0.00010 0.00010 3.07201 D36 0.30355 0.00001 0.00000 0.00018 0.00018 0.30374 D37 -1.13002 -0.00001 0.00000 -0.00009 -0.00009 -1.13011 D38 0.60117 -0.00001 0.00000 -0.00007 -0.00007 0.60110 D39 -3.07165 0.00000 0.00000 -0.00014 -0.00014 -3.07179 D40 1.63836 -0.00001 0.00000 -0.00019 -0.00019 1.63817 D41 -2.91364 -0.00001 0.00000 -0.00017 -0.00017 -2.91381 D42 -0.30327 0.00000 0.00000 -0.00024 -0.00024 -0.30351 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000444 0.000060 NO RMS Displacement 0.000147 0.000040 NO Predicted change in Energy=-2.828474D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241650 -2.592761 -0.474150 2 6 0 -0.926241 -1.407667 -0.661981 3 6 0 -0.315715 -0.295570 -1.208694 4 6 0 1.171877 0.216323 0.242075 5 6 0 1.005921 -0.742790 1.222361 6 6 0 1.245991 -2.080848 0.976681 7 1 0 -0.729514 -3.416466 0.012517 8 1 0 -1.812059 -1.247538 -0.071841 9 1 0 0.366712 -0.497795 2.053005 10 1 0 2.035939 -2.350261 0.300367 11 1 0 1.044838 -2.805886 1.742972 12 1 0 0.511902 -2.874692 -1.185963 13 1 0 -0.859910 0.627468 -1.280771 14 1 0 0.433298 -0.435074 -1.966002 15 1 0 1.957183 0.089303 -0.479836 16 1 0 0.914574 1.238083 0.449784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412909 1.381448 0.000000 4 C 3.225212 2.802991 2.140022 0.000000 5 C 2.803031 2.779579 2.802991 1.381448 0.000000 6 C 2.140103 2.803030 3.225214 2.412909 1.381446 7 H 1.073939 2.128126 3.376770 4.106718 3.409398 8 H 2.106577 1.076374 2.106590 3.338458 3.141774 9 H 3.338489 3.141774 3.338456 2.106590 1.076374 10 H 2.417871 3.254091 3.468328 2.708755 2.120136 11 H 2.572179 3.409394 4.106717 3.376770 2.128125 12 H 1.074245 2.120135 2.708752 3.468318 3.254088 13 H 3.376797 2.128163 1.073938 2.572209 3.409487 14 H 2.708651 2.120084 1.074242 2.417731 3.253959 15 H 3.468194 3.253956 2.417732 1.074242 2.120084 16 H 4.106809 3.409490 2.572208 1.073938 2.128163 6 7 8 9 10 6 C 0.000000 7 H 2.572179 0.000000 8 H 3.338484 2.425545 0.000000 9 H 2.106576 3.726116 3.134347 0.000000 10 H 1.074245 2.977815 4.020153 3.047900 0.000000 11 H 1.073939 2.552568 3.726105 2.425543 1.808586 12 H 2.417871 1.808587 3.047900 4.020154 2.192463 13 H 4.106809 4.247705 2.425643 3.726242 4.444414 14 H 3.468202 3.762361 3.047880 4.020048 3.372363 15 H 2.708651 4.444228 4.020049 3.047879 2.562497 16 H 3.376798 4.955709 3.726249 2.425643 3.762447 11 12 13 14 15 11 H 0.000000 12 H 2.977820 0.000000 13 H 4.955704 3.762444 0.000000 14 H 4.444234 2.562494 1.808570 0.000000 15 H 3.762362 3.372346 2.977773 2.192233 0.000000 16 H 4.247704 4.444405 2.552737 2.977769 1.808570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070049 1.206453 -0.178338 2 6 0 1.389789 0.000000 0.413802 3 6 0 1.070014 -1.206456 -0.178319 4 6 0 -1.070008 -1.206459 -0.178324 5 6 0 -1.389790 -0.000007 0.413801 6 6 0 -1.070054 1.206450 -0.178333 7 1 0 1.276281 2.123833 0.340534 8 1 0 1.567173 0.000016 1.475459 9 1 0 -1.567174 0.000004 1.475458 10 1 0 -1.096236 1.281298 -1.249647 11 1 0 -1.276287 2.123826 0.340545 12 1 0 1.096227 1.281293 -1.249653 13 1 0 1.276372 -2.123872 0.340435 14 1 0 1.096122 -1.281201 -1.249640 15 1 0 -1.096112 -1.281200 -1.249645 16 1 0 -1.276365 -2.123878 0.340426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346376 3.7586555 2.3800035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8275804139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802473 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004124 0.000016049 -0.000001280 2 6 -0.000022480 -0.000010463 0.000000433 3 6 0.000014537 -0.000009881 0.000001068 4 6 0.000002822 -0.000013927 -0.000010350 5 6 0.000002281 -0.000001923 0.000024637 6 6 -0.000004294 0.000015968 -0.000001418 7 1 0.000002530 0.000000047 -0.000003614 8 1 0.000003936 0.000002782 0.000005329 9 1 -0.000005872 -0.000000595 -0.000004211 10 1 -0.000004643 0.000005024 -0.000009454 11 1 0.000003604 0.000000342 -0.000002671 12 1 0.000007043 0.000008965 0.000001957 13 1 0.000001617 -0.000001511 0.000005479 14 1 0.000004432 -0.000003401 -0.000002064 15 1 0.000003233 -0.000003814 -0.000003241 16 1 -0.000004622 -0.000003661 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024637 RMS 0.000007848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034659 RMS 0.000007846 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 --- -0.07260 0.00600 0.01343 0.01424 0.01690 Eigenvalues --- 0.02062 0.04055 0.04130 0.04943 0.05313 Eigenvalues --- 0.06294 0.06466 0.06648 0.06855 0.07245 Eigenvalues --- 0.07787 0.07873 0.08286 0.08453 0.08703 Eigenvalues --- 0.09750 0.10589 0.11494 0.14977 0.15064 Eigenvalues --- 0.15915 0.19264 0.29762 0.36018 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36065 Eigenvalues --- 0.36204 0.36368 0.36764 0.39384 0.39592 Eigenvalues --- 0.41536 0.593771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D6 1 0.58188 -0.57955 0.14185 0.14185 0.11780 D41 R13 R1 A1 A25 1 -0.11760 -0.11475 -0.11475 -0.10480 -0.10472 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04483 -0.11475 0.00001 -0.07260 2 R2 -0.61769 0.58188 0.00000 0.00600 3 R3 0.00318 0.00141 -0.00001 0.01343 4 R4 0.00264 -0.00395 0.00000 0.01424 5 R5 -0.04483 0.14185 0.00000 0.01690 6 R6 0.00000 0.00081 0.00000 0.02062 7 R7 0.61765 -0.57955 0.00000 0.04055 8 R8 -0.00318 0.00357 0.00000 0.04130 9 R9 -0.00264 -0.00174 -0.00001 0.04943 10 R10 -0.04483 0.14185 0.00000 0.05313 11 R11 -0.00264 -0.00175 0.00000 0.06294 12 R12 -0.00318 0.00358 0.00000 0.06466 13 R13 0.04483 -0.11475 0.00000 0.06648 14 R14 0.00000 0.00081 0.00000 0.06855 15 R15 0.00264 -0.00396 0.00000 0.07245 16 R16 0.00318 0.00142 0.00001 0.07787 17 A1 0.11754 -0.10480 0.00000 0.07873 18 A2 -0.02227 0.04205 0.00000 0.08286 19 A3 -0.03424 0.03593 0.00000 0.08453 20 A4 -0.00404 0.00964 0.00000 0.08703 21 A5 0.02164 -0.09037 0.00000 0.09750 22 A6 -0.01494 0.01665 -0.00001 0.10589 23 A7 0.00001 0.01708 -0.00001 0.11494 24 A8 0.00285 0.00364 0.00000 0.14977 25 A9 -0.00284 -0.02438 0.00000 0.15064 26 A10 -0.11750 0.10052 0.00000 0.15915 27 A11 0.02228 -0.04458 0.00000 0.19264 28 A12 0.03426 -0.02355 -0.00004 0.29762 29 A13 0.00406 -0.00719 0.00000 0.36018 30 A14 -0.02171 0.07957 0.00000 0.36030 31 A15 0.01493 -0.01999 0.00000 0.36030 32 A16 -0.11753 0.10050 0.00000 0.36053 33 A17 -0.02165 0.07952 0.00000 0.36058 34 A18 0.00405 -0.00717 0.00000 0.36058 35 A19 0.03424 -0.02355 0.00000 0.36065 36 A20 0.02228 -0.04455 -0.00001 0.36204 37 A21 0.01494 -0.02000 0.00000 0.36368 38 A22 0.00000 0.01705 0.00001 0.36764 39 A23 -0.00286 -0.02437 0.00000 0.39384 40 A24 0.00283 0.00367 0.00001 0.39592 41 A25 0.11751 -0.10472 0.00000 0.41536 42 A26 0.02170 -0.09054 -0.00005 0.59377 43 A27 -0.00406 0.00972 0.000001000.00000 44 A28 -0.03426 0.03597 0.000001000.00000 45 A29 -0.02226 0.04202 0.000001000.00000 46 A30 -0.01493 0.01665 0.000001000.00000 47 D1 0.05924 -0.05662 0.000001000.00000 48 D2 0.05973 -0.04030 0.000001000.00000 49 D3 0.12621 -0.09825 0.000001000.00000 50 D4 0.12671 -0.08192 0.000001000.00000 51 D5 -0.02532 0.10147 0.000001000.00000 52 D6 -0.02482 0.11780 0.000001000.00000 53 D7 0.00002 -0.00032 0.000001000.00000 54 D8 0.00988 0.00583 0.000001000.00000 55 D9 0.02073 0.00827 0.000001000.00000 56 D10 -0.02070 -0.00887 0.000001000.00000 57 D11 -0.01084 -0.00272 0.000001000.00000 58 D12 0.00001 -0.00029 0.000001000.00000 59 D13 -0.00983 -0.00648 0.000001000.00000 60 D14 0.00003 -0.00033 0.000001000.00000 61 D15 0.01088 0.00211 0.000001000.00000 62 D16 0.05934 -0.04663 0.000001000.00000 63 D17 0.12628 -0.08709 0.000001000.00000 64 D18 -0.02527 0.10015 0.000001000.00000 65 D19 0.06000 -0.05725 0.000001000.00000 66 D20 0.12694 -0.09772 0.000001000.00000 67 D21 -0.02460 0.08952 0.000001000.00000 68 D22 -0.00002 -0.00034 0.000001000.00000 69 D23 0.00983 0.01483 0.000001000.00000 70 D24 0.02070 0.01163 0.000001000.00000 71 D25 -0.02073 -0.01235 0.000001000.00000 72 D26 -0.01088 0.00283 0.000001000.00000 73 D27 -0.00001 -0.00038 0.000001000.00000 74 D28 -0.00989 -0.01555 0.000001000.00000 75 D29 -0.00003 -0.00037 0.000001000.00000 76 D30 0.01084 -0.00358 0.000001000.00000 77 D31 -0.05926 0.04692 0.000001000.00000 78 D32 -0.05974 0.05753 0.000001000.00000 79 D33 0.02529 -0.09977 0.000001000.00000 80 D34 0.02481 -0.08917 0.000001000.00000 81 D35 -0.12624 0.08741 0.000001000.00000 82 D36 -0.12672 0.09802 0.000001000.00000 83 D37 -0.05932 0.05694 0.000001000.00000 84 D38 0.02529 -0.10129 0.000001000.00000 85 D39 -0.12625 0.09843 0.000001000.00000 86 D40 -0.06000 0.04063 0.000001000.00000 87 D41 0.02461 -0.11760 0.000001000.00000 88 D42 -0.12693 0.08212 0.000001000.00000 RFO step: Lambda0=5.006625392D-10 Lambda=-3.41010199D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014220 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R2 4.04421 0.00000 0.00000 -0.00021 -0.00021 4.04399 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04406 -0.00001 0.00000 -0.00012 -0.00012 4.04394 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61055 -0.00002 0.00000 -0.00001 -0.00001 2.61055 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80437 0.00001 0.00000 0.00003 0.00003 1.80439 A2 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A3 2.07450 0.00000 0.00000 -0.00013 -0.00013 2.07437 A4 1.76403 0.00000 0.00000 0.00005 0.00005 1.76408 A5 1.59517 -0.00001 0.00000 0.00000 0.00000 1.59517 A6 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A7 2.12398 -0.00003 0.00000 -0.00016 -0.00016 2.12382 A8 2.04981 0.00002 0.00000 0.00004 0.00004 2.04986 A9 2.04983 0.00002 0.00000 0.00003 0.00003 2.04987 A10 1.80440 0.00001 0.00000 0.00001 0.00001 1.80440 A11 2.08808 0.00000 0.00000 0.00001 0.00001 2.08809 A12 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A13 1.76415 -0.00001 0.00000 -0.00004 -0.00004 1.76411 A14 1.59510 0.00000 0.00000 0.00000 0.00000 1.59510 A15 2.00162 0.00000 0.00000 0.00002 0.00002 2.00164 A16 1.80440 0.00001 0.00000 0.00001 0.00001 1.80440 A17 1.59510 0.00000 0.00000 0.00001 0.00001 1.59511 A18 1.76415 -0.00001 0.00000 -0.00004 -0.00004 1.76411 A19 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A20 2.08808 0.00000 0.00000 0.00001 0.00001 2.08809 A21 2.00162 0.00000 0.00000 0.00002 0.00002 2.00164 A22 2.12398 -0.00003 0.00000 -0.00016 -0.00016 2.12382 A23 2.04983 0.00002 0.00000 0.00003 0.00003 2.04987 A24 2.04981 0.00002 0.00000 0.00004 0.00004 2.04986 A25 1.80437 0.00001 0.00000 0.00003 0.00003 1.80439 A26 1.59517 -0.00001 0.00000 0.00000 0.00000 1.59517 A27 1.76403 0.00000 0.00000 0.00005 0.00005 1.76408 A28 2.07450 0.00000 0.00000 -0.00012 -0.00012 2.07437 A29 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A30 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 D1 1.13011 0.00000 0.00000 0.00006 0.00006 1.13017 D2 -1.63816 0.00000 0.00000 0.00028 0.00028 -1.63788 D3 3.07180 0.00000 0.00000 0.00017 0.00017 3.07197 D4 0.30352 0.00000 0.00000 0.00040 0.00040 0.30392 D5 -0.60109 0.00000 0.00000 0.00008 0.00008 -0.60101 D6 2.91382 0.00001 0.00000 0.00030 0.00030 2.91412 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09682 0.00000 0.00000 0.00012 0.00012 -2.09670 D9 2.17057 0.00000 0.00000 0.00011 0.00011 2.17069 D10 -2.17059 0.00000 0.00000 -0.00012 -0.00012 -2.17071 D11 2.01579 0.00000 0.00000 0.00000 0.00000 2.01579 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 2.09680 0.00000 0.00000 -0.00013 -0.00013 2.09667 D14 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D15 -2.01580 0.00000 0.00000 -0.00001 -0.00001 -2.01581 D16 -1.13013 0.00000 0.00000 -0.00004 -0.00004 -1.13017 D17 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D18 0.60099 0.00000 0.00000 -0.00004 -0.00004 0.60095 D19 1.63815 0.00000 0.00000 -0.00027 -0.00027 1.63788 D20 -0.30373 0.00000 0.00000 -0.00023 -0.00023 -0.30396 D21 -2.91392 0.00000 0.00000 -0.00026 -0.00026 -2.91419 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 D24 -2.17071 0.00000 0.00000 -0.00001 -0.00001 -2.17072 D25 2.17070 0.00000 0.00000 -0.00001 -0.00001 2.17070 D26 -2.01577 0.00000 0.00000 -0.00002 -0.00002 -2.01580 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -2.09671 0.00000 0.00000 0.00001 0.00001 -2.09670 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 2.01576 0.00000 0.00000 0.00001 0.00001 2.01578 D31 1.13013 0.00000 0.00000 0.00005 0.00005 1.13018 D32 -1.63815 0.00000 0.00000 0.00027 0.00027 -1.63787 D33 -0.60098 0.00000 0.00000 0.00004 0.00004 -0.60094 D34 2.91393 0.00000 0.00000 0.00027 0.00027 2.91419 D35 3.07201 0.00000 0.00000 0.00001 0.00001 3.07202 D36 0.30374 0.00000 0.00000 0.00023 0.00023 0.30397 D37 -1.13011 0.00000 0.00000 -0.00005 -0.00005 -1.13016 D38 0.60110 0.00000 0.00000 -0.00007 -0.00007 0.60102 D39 -3.07179 0.00000 0.00000 -0.00017 -0.00017 -3.07196 D40 1.63817 0.00000 0.00000 -0.00028 -0.00028 1.63789 D41 -2.91381 -0.00001 0.00000 -0.00030 -0.00030 -2.91411 D42 -0.30351 0.00000 0.00000 -0.00040 -0.00040 -0.30391 Item Value Threshold Converged? Maximum Force 0.000035 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000529 0.000060 NO RMS Displacement 0.000142 0.000040 NO Predicted change in Energy=-1.680038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241634 -2.592698 -0.474106 2 6 0 -0.926300 -1.407647 -0.661898 3 6 0 -0.315682 -0.295629 -1.208662 4 6 0 1.171870 0.216247 0.242063 5 6 0 1.005834 -0.742777 1.222416 6 6 0 1.245925 -2.080812 0.976652 7 1 0 -0.729406 -3.416527 0.012436 8 1 0 -1.811977 -1.247431 -0.071580 9 1 0 0.366432 -0.497808 2.052912 10 1 0 2.035881 -2.350039 0.300273 11 1 0 1.044931 -2.805947 1.742889 12 1 0 0.511921 -2.874439 -1.185991 13 1 0 -0.859787 0.627455 -1.280783 14 1 0 0.433339 -0.435254 -1.965947 15 1 0 1.957194 0.089103 -0.479816 16 1 0 0.914603 1.238034 0.449665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381442 0.000000 3 C 2.412796 1.381445 0.000000 4 C 3.225068 2.802944 2.139961 0.000000 5 C 2.802957 2.779538 2.802943 1.381444 0.000000 6 C 2.139990 2.802956 3.225073 2.412797 1.381442 7 H 1.073936 2.128167 3.376722 4.106657 3.409406 8 H 2.106596 1.076368 2.106604 3.338273 3.141521 9 H 3.338282 3.141521 3.338266 2.106604 1.076368 10 H 2.417771 3.253981 3.468045 2.708455 2.120056 11 H 2.572118 3.409398 4.106656 3.376722 2.128166 12 H 1.074245 2.120055 2.708450 3.468027 3.253975 13 H 3.376718 2.128164 1.073934 2.572116 3.409411 14 H 2.708458 2.120073 1.074248 2.417683 3.253918 15 H 3.467987 3.253913 2.417685 1.074248 2.120072 16 H 4.106671 3.409418 2.572115 1.073934 2.128164 6 7 8 9 10 6 C 0.000000 7 H 2.572116 0.000000 8 H 3.338275 2.425695 0.000000 9 H 2.106596 3.726034 3.133826 0.000000 10 H 1.074245 2.977761 4.019954 3.047879 0.000000 11 H 1.073936 2.552557 3.726015 2.425692 1.808584 12 H 2.417774 1.808584 3.047879 4.019954 2.192357 13 H 4.106671 4.247729 2.425703 3.726037 4.444108 14 H 3.468004 3.762175 3.047901 4.019903 3.371987 15 H 2.708456 4.444049 4.019904 3.047901 2.562058 16 H 3.376719 4.955692 3.726053 2.425704 3.762161 11 12 13 14 15 11 H 0.000000 12 H 2.977772 0.000000 13 H 4.955682 3.762157 0.000000 14 H 4.444063 2.562056 1.808583 0.000000 15 H 3.762174 3.371954 2.977709 2.192184 0.000000 16 H 4.247729 4.444093 2.552591 2.977699 1.808583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069989 1.206401 -0.178353 2 6 0 1.389769 0.000008 0.413878 3 6 0 1.069987 -1.206395 -0.178339 4 6 0 -1.069974 -1.206402 -0.178348 5 6 0 -1.389769 -0.000007 0.413877 6 6 0 -1.070001 1.206394 -0.178343 7 1 0 1.276271 2.123873 0.340329 8 1 0 1.566912 0.000020 1.475569 9 1 0 -1.566913 -0.000006 1.475568 10 1 0 -1.096188 1.281027 -1.249673 11 1 0 -1.276286 2.123858 0.340351 12 1 0 1.096168 1.281021 -1.249684 13 1 0 1.276303 -2.123856 0.340345 14 1 0 1.096102 -1.281035 -1.249672 15 1 0 -1.096082 -1.281031 -1.249683 16 1 0 -1.276287 -2.123870 0.340324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348909 3.7588195 2.3801919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8323691334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802487 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000877 0.000000190 -0.000004733 2 6 -0.000003076 0.000001289 0.000006429 3 6 0.000002641 -0.000002723 -0.000003147 4 6 0.000004017 -0.000002239 -0.000001841 5 6 -0.000006616 0.000000034 0.000003064 6 6 0.000004387 0.000001371 -0.000001290 7 1 0.000001248 0.000002022 0.000002634 8 1 -0.000006638 -0.000000474 -0.000004803 9 1 0.000004449 0.000003332 0.000006007 10 1 0.000000251 -0.000002152 -0.000003686 11 1 -0.000002982 0.000000453 -0.000001634 12 1 0.000004172 -0.000000931 0.000000166 13 1 0.000001438 0.000001931 0.000004007 14 1 -0.000002808 -0.000002047 -0.000002625 15 1 0.000003097 0.000000042 0.000003106 16 1 -0.000004457 -0.000000099 -0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000003157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009220 RMS 0.000002419 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 --- -0.07680 0.00602 0.01424 0.01680 0.01967 Eigenvalues --- 0.02062 0.04096 0.04131 0.05299 0.05313 Eigenvalues --- 0.06294 0.06466 0.06648 0.06798 0.07144 Eigenvalues --- 0.07645 0.07873 0.08286 0.08507 0.08703 Eigenvalues --- 0.09781 0.10728 0.11300 0.14976 0.15072 Eigenvalues --- 0.15915 0.19263 0.27730 0.36023 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36061 Eigenvalues --- 0.36170 0.36368 0.36705 0.39384 0.39629 Eigenvalues --- 0.41536 0.575661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.57762 -0.57329 0.14168 0.14165 -0.12007 R13 D6 D41 D18 D5 1 -0.12007 0.11765 -0.11742 0.10849 0.10848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04483 -0.12007 0.00000 -0.07680 2 R2 -0.61767 0.57762 0.00000 0.00602 3 R3 0.00318 0.00019 0.00000 0.01424 4 R4 0.00264 -0.00468 0.00000 0.01680 5 R5 -0.04483 0.14168 0.00001 0.01967 6 R6 0.00000 -0.00013 0.00000 0.02062 7 R7 0.61766 -0.57329 0.00000 0.04096 8 R8 -0.00318 0.00256 0.00000 0.04131 9 R9 -0.00264 0.00022 0.00000 0.05299 10 R10 -0.04483 0.14165 0.00000 0.05313 11 R11 -0.00264 0.00022 0.00000 0.06294 12 R12 -0.00318 0.00256 0.00000 0.06466 13 R13 0.04483 -0.12007 0.00000 0.06648 14 R14 0.00000 -0.00013 0.00000 0.06798 15 R15 0.00264 -0.00469 0.00001 0.07144 16 R16 0.00318 0.00020 0.00000 0.07645 17 A1 0.11754 -0.09768 0.00000 0.07873 18 A2 -0.02228 0.04727 0.00000 0.08286 19 A3 -0.03424 0.03118 0.00001 0.08507 20 A4 -0.00406 0.00526 0.00000 0.08703 21 A5 0.02166 -0.10147 0.00000 0.09781 22 A6 -0.01494 0.01986 0.00000 0.10728 23 A7 0.00001 0.00247 -0.00001 0.11300 24 A8 0.00286 0.01089 0.00000 0.14976 25 A9 -0.00284 -0.01534 0.00000 0.15072 26 A10 -0.11750 0.10511 0.00000 0.15915 27 A11 0.02227 -0.04604 0.00000 0.19263 28 A12 0.03426 -0.02358 -0.00002 0.27730 29 A13 0.00407 -0.01356 0.00000 0.36023 30 A14 -0.02172 0.08023 0.00000 0.36030 31 A15 0.01493 -0.01789 0.00000 0.36030 32 A16 -0.11753 0.10507 0.00000 0.36053 33 A17 -0.02166 0.08019 0.00000 0.36058 34 A18 0.00406 -0.01356 0.00000 0.36058 35 A19 0.03424 -0.02362 0.00000 0.36061 36 A20 0.02228 -0.04597 0.00000 0.36170 37 A21 0.01494 -0.01788 0.00000 0.36368 38 A22 0.00000 0.00243 0.00001 0.36705 39 A23 -0.00286 -0.01532 0.00000 0.39384 40 A24 0.00284 0.01091 0.00000 0.39629 41 A25 0.11750 -0.09760 0.00000 0.41536 42 A26 0.02172 -0.10170 -0.00001 0.57566 43 A27 -0.00407 0.00543 0.000001000.00000 44 A28 -0.03427 0.03125 0.000001000.00000 45 A29 -0.02227 0.04720 0.000001000.00000 46 A30 -0.01493 0.01985 0.000001000.00000 47 D1 0.05926 -0.06011 0.000001000.00000 48 D2 0.05975 -0.05094 0.000001000.00000 49 D3 0.12622 -0.09970 0.000001000.00000 50 D4 0.12671 -0.09053 0.000001000.00000 51 D5 -0.02530 0.10848 0.000001000.00000 52 D6 -0.02481 0.11765 0.000001000.00000 53 D7 0.00002 -0.00042 0.000001000.00000 54 D8 0.00988 0.01269 0.000001000.00000 55 D9 0.02073 0.01491 0.000001000.00000 56 D10 -0.02069 -0.01571 0.000001000.00000 57 D11 -0.01084 -0.00261 0.000001000.00000 58 D12 0.00001 -0.00039 0.000001000.00000 59 D13 -0.00982 -0.01354 0.000001000.00000 60 D14 0.00003 -0.00044 0.000001000.00000 61 D15 0.01088 0.00178 0.000001000.00000 62 D16 0.05934 -0.04178 0.000001000.00000 63 D17 0.12627 -0.07686 0.000001000.00000 64 D18 -0.02527 0.10849 0.000001000.00000 65 D19 0.06001 -0.04562 0.000001000.00000 66 D20 0.12694 -0.08069 0.000001000.00000 67 D21 -0.02460 0.10466 0.000001000.00000 68 D22 -0.00002 -0.00046 0.000001000.00000 69 D23 0.00983 0.01561 0.000001000.00000 70 D24 0.02070 0.01395 0.000001000.00000 71 D25 -0.02073 -0.01493 0.000001000.00000 72 D26 -0.01088 0.00114 0.000001000.00000 73 D27 -0.00001 -0.00052 0.000001000.00000 74 D28 -0.00988 -0.01658 0.000001000.00000 75 D29 -0.00003 -0.00052 0.000001000.00000 76 D30 0.01084 -0.00218 0.000001000.00000 77 D31 -0.05926 0.04221 0.000001000.00000 78 D32 -0.05975 0.04601 0.000001000.00000 79 D33 0.02530 -0.10799 0.000001000.00000 80 D34 0.02481 -0.10419 0.000001000.00000 81 D35 -0.12623 0.07729 0.000001000.00000 82 D36 -0.12672 0.08108 0.000001000.00000 83 D37 -0.05934 0.06050 0.000001000.00000 84 D38 0.02527 -0.10829 0.000001000.00000 85 D39 -0.12627 0.09986 0.000001000.00000 86 D40 -0.06001 0.05136 0.000001000.00000 87 D41 0.02460 -0.11742 0.000001000.00000 88 D42 -0.12694 0.09072 0.000001000.00000 RFO step: Lambda0=6.900729987D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00001 0.00001 2.61056 R2 4.04399 0.00000 0.00000 -0.00001 -0.00001 4.04399 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61056 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R7 4.04394 0.00000 0.00000 0.00005 0.00005 4.04399 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61056 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00001 0.00001 2.61056 R14 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80439 0.00000 0.00000 0.00002 0.00002 1.80441 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76408 0.00000 0.00000 -0.00003 -0.00003 1.76405 A5 1.59517 0.00000 0.00000 -0.00003 -0.00003 1.59514 A6 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A7 2.12382 -0.00001 0.00000 -0.00002 -0.00002 2.12380 A8 2.04986 0.00001 0.00000 0.00002 0.00002 2.04988 A9 2.04987 0.00000 0.00000 0.00002 0.00002 2.04988 A10 1.80440 0.00000 0.00000 0.00000 0.00000 1.80441 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08811 A12 2.07439 0.00000 0.00000 -0.00003 -0.00003 2.07437 A13 1.76411 0.00000 0.00000 0.00000 0.00000 1.76411 A14 1.59510 0.00000 0.00000 0.00001 0.00001 1.59512 A15 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A16 1.80440 0.00000 0.00000 0.00000 0.00000 1.80441 A17 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A18 1.76411 0.00000 0.00000 0.00000 0.00000 1.76410 A19 2.07439 0.00000 0.00000 -0.00003 -0.00003 2.07437 A20 2.08809 0.00000 0.00000 0.00002 0.00002 2.08811 A21 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A22 2.12382 -0.00001 0.00000 -0.00002 -0.00002 2.12381 A23 2.04987 0.00000 0.00000 0.00002 0.00002 2.04988 A24 2.04986 0.00001 0.00000 0.00002 0.00002 2.04988 A25 1.80439 0.00000 0.00000 0.00002 0.00002 1.80441 A26 1.59517 0.00000 0.00000 -0.00003 -0.00003 1.59514 A27 1.76408 0.00000 0.00000 -0.00003 -0.00003 1.76405 A28 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 D1 1.13017 0.00000 0.00000 -0.00001 -0.00001 1.13016 D2 -1.63788 0.00000 0.00000 -0.00008 -0.00008 -1.63796 D3 3.07197 0.00000 0.00000 -0.00003 -0.00003 3.07194 D4 0.30392 0.00000 0.00000 -0.00011 -0.00011 0.30381 D5 -0.60101 0.00000 0.00000 0.00002 0.00002 -0.60100 D6 2.91412 0.00000 0.00000 -0.00006 -0.00006 2.91406 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09670 0.00000 0.00000 -0.00001 -0.00001 -2.09671 D9 2.17069 0.00000 0.00000 -0.00001 -0.00001 2.17068 D10 -2.17071 0.00000 0.00000 0.00000 0.00000 -2.17071 D11 2.01579 0.00000 0.00000 -0.00001 -0.00001 2.01578 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D15 -2.01581 0.00000 0.00000 0.00000 0.00000 -2.01581 D16 -1.13017 0.00000 0.00000 0.00002 0.00002 -1.13015 D17 -3.07201 0.00000 0.00000 0.00001 0.00001 -3.07200 D18 0.60095 0.00000 0.00000 0.00003 0.00003 0.60098 D19 1.63788 0.00000 0.00000 0.00009 0.00009 1.63797 D20 -0.30396 0.00000 0.00000 0.00008 0.00008 -0.30388 D21 -2.91419 0.00000 0.00000 0.00010 0.00010 -2.91408 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09668 0.00000 0.00000 -0.00003 -0.00003 2.09665 D24 -2.17072 0.00000 0.00000 -0.00002 -0.00002 -2.17074 D25 2.17070 0.00000 0.00000 0.00001 0.00001 2.17071 D26 -2.01580 0.00000 0.00000 -0.00001 -0.00001 -2.01581 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.09670 0.00000 0.00000 0.00002 0.00002 -2.09668 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.01578 0.00000 0.00000 0.00000 0.00000 2.01578 D31 1.13018 0.00000 0.00000 -0.00001 -0.00001 1.13016 D32 -1.63787 0.00000 0.00000 -0.00009 -0.00009 -1.63796 D33 -0.60094 0.00000 0.00000 -0.00002 -0.00002 -0.60097 D34 2.91419 0.00000 0.00000 -0.00010 -0.00010 2.91409 D35 3.07202 0.00000 0.00000 -0.00001 -0.00001 3.07201 D36 0.30397 0.00000 0.00000 -0.00008 -0.00008 0.30389 D37 -1.13016 0.00000 0.00000 0.00001 0.00001 -1.13015 D38 0.60102 0.00000 0.00000 -0.00001 -0.00001 0.60101 D39 -3.07196 0.00000 0.00000 0.00004 0.00004 -3.07193 D40 1.63789 0.00000 0.00000 0.00008 0.00008 1.63797 D41 -2.91411 0.00000 0.00000 0.00006 0.00006 -2.91405 D42 -0.30391 0.00000 0.00000 0.00011 0.00011 -0.30380 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000148 0.000060 NO RMS Displacement 0.000037 0.000040 YES Predicted change in Energy=-2.222791D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241630 -2.592692 -0.474109 2 6 0 -0.926321 -1.407650 -0.661906 3 6 0 -0.315698 -0.295629 -1.208665 4 6 0 1.171874 0.216252 0.242077 5 6 0 1.005841 -0.742770 1.222436 6 6 0 1.245925 -2.080807 0.976648 7 1 0 -0.729377 -3.416522 0.012454 8 1 0 -1.812051 -1.247460 -0.071655 9 1 0 0.366510 -0.497782 2.052984 10 1 0 2.035860 -2.350043 0.300244 11 1 0 1.044908 -2.805956 1.742865 12 1 0 0.511952 -2.874422 -1.185973 13 1 0 -0.859790 0.627462 -1.280796 14 1 0 0.433313 -0.435282 -1.965955 15 1 0 1.957210 0.089085 -0.479785 16 1 0 0.914617 1.238046 0.449662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412790 1.381447 0.000000 4 C 3.225071 2.802974 2.139988 0.000000 5 C 2.802973 2.779579 2.802972 1.381446 0.000000 6 C 2.139986 2.802972 3.225077 2.412791 1.381447 7 H 1.073935 2.128171 3.376719 4.106644 3.409397 8 H 2.106618 1.076371 2.106619 3.338366 3.141639 9 H 3.338365 3.141640 3.338358 2.106619 1.076371 10 H 2.417738 3.253974 3.468032 2.708454 2.120071 11 H 2.572087 3.409388 4.106643 3.376718 2.128170 12 H 1.074248 2.120070 2.708448 3.468009 3.253967 13 H 3.376724 2.128176 1.073935 2.572139 3.409441 14 H 2.708426 2.120058 1.074248 2.417721 3.253947 15 H 3.467976 3.253941 2.417723 1.074248 2.120057 16 H 4.106680 3.409449 2.572137 1.073935 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572085 0.000000 8 H 3.338356 2.425713 0.000000 9 H 2.106618 3.726094 3.134044 0.000000 10 H 1.074248 2.977707 4.020001 3.047901 0.000000 11 H 1.073935 2.552490 3.726071 2.425709 1.808590 12 H 2.417741 1.808590 3.047901 4.020002 2.192284 13 H 4.106679 4.247741 2.425728 3.726134 4.444099 14 H 3.467997 3.762146 3.047895 4.019980 3.371961 15 H 2.708423 4.444022 4.019981 3.047895 2.562025 16 H 3.376725 4.955691 3.726155 2.425730 3.762166 11 12 13 14 15 11 H 0.000000 12 H 2.977721 0.000000 13 H 4.955680 3.762162 0.000000 14 H 4.444040 2.562023 1.808586 0.000000 15 H 3.762144 3.371920 2.977744 2.192242 0.000000 16 H 4.247741 4.444079 2.552611 2.977732 1.808587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069985 1.206399 -0.178355 2 6 0 1.389789 0.000009 0.413883 3 6 0 1.070001 -1.206392 -0.178338 4 6 0 -1.069986 -1.206401 -0.178350 5 6 0 -1.389789 -0.000010 0.413883 6 6 0 -1.070000 1.206389 -0.178343 7 1 0 1.276235 2.123876 0.340329 8 1 0 1.567022 0.000019 1.475563 9 1 0 -1.567023 -0.000014 1.475562 10 1 0 -1.096154 1.281027 -1.249675 11 1 0 -1.276255 2.123857 0.340356 12 1 0 1.096129 1.281020 -1.249689 13 1 0 1.276315 -2.123866 0.340327 14 1 0 1.096133 -1.281003 -1.249673 15 1 0 -1.096108 -1.280998 -1.249686 16 1 0 -1.276295 -2.123884 0.340302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349031 3.7587481 2.3801688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8315467419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802490 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000482 0.000003666 -0.000000933 2 6 -0.000001741 0.000000354 0.000002852 3 6 0.000001468 -0.000004961 -0.000002888 4 6 0.000004484 -0.000003945 0.000000030 5 6 -0.000002879 -0.000000082 0.000001809 6 6 -0.000000375 0.000003366 -0.000001737 7 1 -0.000000434 0.000000544 -0.000000032 8 1 -0.000001306 -0.000000645 -0.000002015 9 1 0.000002050 0.000000510 0.000001262 10 1 -0.000000345 0.000000067 -0.000000589 11 1 -0.000000012 0.000000560 0.000000208 12 1 0.000000481 0.000000204 0.000000262 13 1 0.000001122 0.000000169 0.000003802 14 1 0.000000204 0.000000752 -0.000000757 15 1 0.000000508 0.000000942 -0.000000492 16 1 -0.000003708 -0.000001501 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004961 RMS 0.000001890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004529 RMS 0.000001307 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 --- -0.07671 0.00609 0.01424 0.01613 0.01692 Eigenvalues --- 0.02062 0.03670 0.04131 0.05313 0.05406 Eigenvalues --- 0.06294 0.06466 0.06648 0.06781 0.07417 Eigenvalues --- 0.07593 0.07873 0.08286 0.08703 0.08963 Eigenvalues --- 0.09766 0.10827 0.11230 0.14976 0.15099 Eigenvalues --- 0.15916 0.19263 0.26009 0.36023 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36074 Eigenvalues --- 0.36159 0.36368 0.36701 0.39384 0.39635 Eigenvalues --- 0.41536 0.564401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.57205 -0.57071 0.14239 0.14238 -0.12106 R1 D41 D6 D18 D33 1 -0.12106 -0.11831 0.11824 0.11397 -0.11370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04483 -0.12106 0.00000 -0.07671 2 R2 -0.61767 0.57205 0.00000 0.00609 3 R3 0.00318 -0.00058 0.00000 0.01424 4 R4 0.00264 -0.00370 0.00000 0.01613 5 R5 -0.04483 0.14239 0.00000 0.01692 6 R6 0.00000 0.00056 0.00000 0.02062 7 R7 0.61766 -0.57071 0.00000 0.03670 8 R8 -0.00318 0.00277 0.00000 0.04131 9 R9 -0.00264 0.00135 0.00000 0.05313 10 R10 -0.04483 0.14238 0.00000 0.05406 11 R11 -0.00264 0.00136 0.00000 0.06294 12 R12 -0.00318 0.00277 0.00000 0.06466 13 R13 0.04483 -0.12106 0.00000 0.06648 14 R14 0.00000 0.00057 0.00000 0.06781 15 R15 0.00264 -0.00372 0.00000 0.07417 16 R16 0.00318 -0.00056 0.00000 0.07593 17 A1 0.11754 -0.09449 0.00000 0.07873 18 A2 -0.02227 0.04702 0.00000 0.08286 19 A3 -0.03424 0.03186 0.00000 0.08703 20 A4 -0.00406 0.00366 0.00000 0.08963 21 A5 0.02166 -0.10600 0.00000 0.09766 22 A6 -0.01494 0.02080 0.00000 0.10827 23 A7 0.00001 -0.00707 0.00000 0.11230 24 A8 0.00286 0.01633 0.00000 0.14976 25 A9 -0.00284 -0.01050 0.00000 0.15099 26 A10 -0.11750 0.10651 0.00000 0.15916 27 A11 0.02227 -0.04751 0.00000 0.19263 28 A12 0.03426 -0.02330 -0.00001 0.26009 29 A13 0.00407 -0.01749 0.00000 0.36023 30 A14 -0.02173 0.08419 0.00000 0.36030 31 A15 0.01493 -0.01730 0.00000 0.36030 32 A16 -0.11753 0.10650 0.00000 0.36053 33 A17 -0.02166 0.08414 0.00000 0.36058 34 A18 0.00406 -0.01749 0.00000 0.36058 35 A19 0.03424 -0.02334 0.00000 0.36074 36 A20 0.02228 -0.04743 0.00000 0.36159 37 A21 0.01494 -0.01730 0.00000 0.36368 38 A22 0.00000 -0.00713 0.00000 0.36701 39 A23 -0.00286 -0.01042 0.00000 0.39384 40 A24 0.00284 0.01632 0.00000 0.39635 41 A25 0.11750 -0.09445 0.00000 0.41536 42 A26 0.02172 -0.10619 -0.00001 0.56440 43 A27 -0.00407 0.00383 0.000001000.00000 44 A28 -0.03426 0.03188 0.000001000.00000 45 A29 -0.02227 0.04699 0.000001000.00000 46 A30 -0.01493 0.02080 0.000001000.00000 47 D1 0.05926 -0.05934 0.000001000.00000 48 D2 0.05975 -0.05359 0.000001000.00000 49 D3 0.12623 -0.09880 0.000001000.00000 50 D4 0.12672 -0.09305 0.000001000.00000 51 D5 -0.02530 0.11249 0.000001000.00000 52 D6 -0.02481 0.11824 0.000001000.00000 53 D7 0.00002 -0.00010 0.000001000.00000 54 D8 0.00988 0.01312 0.000001000.00000 55 D9 0.02073 0.01558 0.000001000.00000 56 D10 -0.02069 -0.01573 0.000001000.00000 57 D11 -0.01084 -0.00250 0.000001000.00000 58 D12 0.00001 -0.00005 0.000001000.00000 59 D13 -0.00982 -0.01330 0.000001000.00000 60 D14 0.00003 -0.00008 0.000001000.00000 61 D15 0.01088 0.00238 0.000001000.00000 62 D16 0.05934 -0.04194 0.000001000.00000 63 D17 0.12627 -0.07240 0.000001000.00000 64 D18 -0.02527 0.11397 0.000001000.00000 65 D19 0.06001 -0.04223 0.000001000.00000 66 D20 0.12694 -0.07269 0.000001000.00000 67 D21 -0.02460 0.11368 0.000001000.00000 68 D22 -0.00002 -0.00018 0.000001000.00000 69 D23 0.00983 0.01756 0.000001000.00000 70 D24 0.02070 0.01693 0.000001000.00000 71 D25 -0.02073 -0.01737 0.000001000.00000 72 D26 -0.01088 0.00037 0.000001000.00000 73 D27 -0.00001 -0.00026 0.000001000.00000 74 D28 -0.00988 -0.01798 0.000001000.00000 75 D29 -0.00003 -0.00024 0.000001000.00000 76 D30 0.01084 -0.00087 0.000001000.00000 77 D31 -0.05926 0.04213 0.000001000.00000 78 D32 -0.05975 0.04238 0.000001000.00000 79 D33 0.02530 -0.11370 0.000001000.00000 80 D34 0.02481 -0.11345 0.000001000.00000 81 D35 -0.12623 0.07262 0.000001000.00000 82 D36 -0.12672 0.07287 0.000001000.00000 83 D37 -0.05934 0.05942 0.000001000.00000 84 D38 0.02527 -0.11262 0.000001000.00000 85 D39 -0.12627 0.09865 0.000001000.00000 86 D40 -0.06001 0.05372 0.000001000.00000 87 D41 0.02460 -0.11831 0.000001000.00000 88 D42 -0.12694 0.09296 0.000001000.00000 RFO step: Lambda0=1.546340833D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04399 0.00000 0.00000 -0.00002 -0.00002 4.04397 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04399 0.00000 0.00000 0.00001 0.00001 4.04400 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00000 0.00000 0.00000 0.00000 2.61056 R14 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07438 A4 1.76405 0.00000 0.00000 0.00000 0.00000 1.76405 A5 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12380 A8 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A10 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A11 2.08811 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07437 0.00000 0.00000 0.00001 0.00001 2.07438 A13 1.76411 0.00000 0.00000 -0.00002 -0.00002 1.76408 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00164 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76410 0.00000 0.00000 -0.00002 -0.00002 1.76408 A19 2.07437 0.00000 0.00000 0.00001 0.00001 2.07437 A20 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A21 2.00164 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12381 0.00000 0.00000 -0.00001 -0.00001 2.12380 A23 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A24 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A27 1.76405 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07438 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13016 0.00000 0.00000 -0.00001 -0.00001 1.13015 D2 -1.63796 0.00000 0.00000 -0.00004 -0.00004 -1.63800 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30381 0.00000 0.00000 -0.00003 -0.00003 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91406 0.00000 0.00000 -0.00003 -0.00003 2.91403 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -2.09671 0.00000 0.00000 0.00000 0.00000 -2.09670 D9 2.17068 0.00000 0.00000 0.00001 0.00001 2.17068 D10 -2.17071 0.00000 0.00000 -0.00001 -0.00001 -2.17072 D11 2.01578 0.00000 0.00000 0.00000 0.00000 2.01578 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 D14 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D15 -2.01581 0.00000 0.00000 0.00000 0.00000 -2.01581 D16 -1.13015 0.00000 0.00000 0.00001 0.00001 -1.13014 D17 -3.07200 0.00000 0.00000 0.00004 0.00004 -3.07196 D18 0.60098 0.00000 0.00000 0.00002 0.00002 0.60099 D19 1.63797 0.00000 0.00000 0.00004 0.00004 1.63802 D20 -0.30388 0.00000 0.00000 0.00007 0.00007 -0.30381 D21 -2.91408 0.00000 0.00000 0.00005 0.00005 -2.91404 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 2.09665 0.00000 0.00000 0.00001 0.00001 2.09666 D24 -2.17074 0.00000 0.00000 0.00001 0.00001 -2.17073 D25 2.17071 0.00000 0.00000 -0.00001 -0.00001 2.17070 D26 -2.01581 0.00000 0.00000 -0.00001 -0.00001 -2.01581 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -2.09668 0.00000 0.00000 -0.00001 -0.00001 -2.09669 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 2.01578 0.00000 0.00000 0.00000 0.00000 2.01578 D31 1.13016 0.00000 0.00000 -0.00001 -0.00001 1.13015 D32 -1.63796 0.00000 0.00000 -0.00004 -0.00004 -1.63800 D33 -0.60097 0.00000 0.00000 -0.00002 -0.00002 -0.60098 D34 2.91409 0.00000 0.00000 -0.00005 -0.00005 2.91405 D35 3.07201 0.00000 0.00000 -0.00004 -0.00004 3.07197 D36 0.30389 0.00000 0.00000 -0.00007 -0.00007 0.30382 D37 -1.13015 0.00000 0.00000 0.00001 0.00001 -1.13014 D38 0.60101 0.00000 0.00000 0.00000 0.00000 0.60101 D39 -3.07193 0.00000 0.00000 0.00000 0.00000 -3.07193 D40 1.63797 0.00000 0.00000 0.00004 0.00004 1.63802 D41 -2.91405 0.00000 0.00000 0.00003 0.00003 -2.91402 D42 -0.30380 0.00000 0.00000 0.00003 0.00003 -0.30378 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000077 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-5.115098D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241629 -2.592689 -0.474104 2 6 0 -0.926325 -1.407652 -0.661912 3 6 0 -0.315698 -0.295635 -1.208667 4 6 0 1.171879 0.216246 0.242076 5 6 0 1.005847 -0.742768 1.222441 6 6 0 1.245917 -2.080806 0.976649 7 1 0 -0.729375 -3.416522 0.012452 8 1 0 -1.812079 -1.247474 -0.071695 9 1 0 0.366550 -0.497768 2.053011 10 1 0 2.035844 -2.350041 0.300236 11 1 0 1.044906 -2.805955 1.742866 12 1 0 0.511962 -2.874410 -1.185961 13 1 0 -0.859781 0.627463 -1.280773 14 1 0 0.433313 -0.435279 -1.965959 15 1 0 1.957214 0.089083 -0.479788 16 1 0 0.914600 1.238036 0.449651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412784 1.381445 0.000000 4 C 3.225063 2.802981 2.139991 0.000000 5 C 2.802974 2.779594 2.802979 1.381444 0.000000 6 C 2.139976 2.802972 3.225071 2.412784 1.381446 7 H 1.073935 2.128172 3.376714 4.106641 3.409403 8 H 2.106621 1.076370 2.106623 3.338403 3.141691 9 H 3.338396 3.141691 3.338393 2.106622 1.076370 10 H 2.417718 3.253962 3.468014 2.708440 2.120067 11 H 2.572083 3.409393 4.106640 3.376713 2.128170 12 H 1.074247 2.120065 2.708434 3.467987 3.253954 13 H 3.376715 2.128171 1.073935 2.572122 3.409425 14 H 2.708430 2.120062 1.074248 2.417723 3.253957 15 H 3.467974 3.253949 2.417726 1.074248 2.120061 16 H 4.106658 3.409435 2.572119 1.073935 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.572080 0.000000 8 H 3.338384 2.425717 0.000000 9 H 2.106621 3.726132 3.134145 0.000000 10 H 1.074247 2.977690 4.020013 3.047898 0.000000 11 H 1.073935 2.552489 3.726106 2.425713 1.808590 12 H 2.417721 1.808590 3.047897 4.020014 2.192249 13 H 4.106658 4.247735 2.425722 3.726144 4.444071 14 H 3.468000 3.762149 3.047898 4.020011 3.371952 15 H 2.708426 4.444022 4.020012 3.047897 2.562020 16 H 3.376716 4.955675 3.726170 2.425725 3.762156 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955662 3.762151 0.000000 14 H 4.444045 2.562019 1.808589 0.000000 15 H 3.762146 3.371902 2.977732 2.192244 0.000000 16 H 4.247735 4.444047 2.552566 2.977716 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069979 1.206397 -0.178354 2 6 0 1.389797 0.000012 0.413883 3 6 0 1.070005 -1.206387 -0.178337 4 6 0 -1.069986 -1.206398 -0.178352 5 6 0 -1.389797 -0.000012 0.413882 6 6 0 -1.069997 1.206385 -0.178340 7 1 0 1.276232 2.123878 0.340320 8 1 0 1.567072 0.000023 1.475554 9 1 0 -1.567073 -0.000016 1.475554 10 1 0 -1.096140 1.281017 -1.249672 11 1 0 -1.276257 2.123855 0.340353 12 1 0 1.096110 1.281010 -1.249688 13 1 0 1.276295 -2.123857 0.340342 14 1 0 1.096137 -1.281009 -1.249672 15 1 0 -1.096107 -1.281003 -1.249688 16 1 0 -1.276271 -2.123880 0.340310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349256 3.7587363 2.3801686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8316529387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802490 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001665 0.000001559 0.000000395 2 6 -0.000002219 0.000000821 0.000000931 3 6 0.000000393 -0.000003420 -0.000002325 4 6 0.000003404 -0.000002400 0.000000566 5 6 -0.000001230 0.000001074 0.000001960 6 6 -0.000000889 0.000000682 -0.000002053 7 1 -0.000000633 0.000000371 -0.000000417 8 1 -0.000000216 0.000000255 -0.000000105 9 1 -0.000000004 0.000000335 0.000000098 10 1 0.000000483 -0.000000332 -0.000000444 11 1 0.000000404 0.000000580 0.000000401 12 1 0.000000507 -0.000000490 -0.000000362 13 1 0.000000338 0.000000329 0.000001738 14 1 0.000000248 0.000000580 0.000000248 15 1 -0.000000387 0.000000493 -0.000000405 16 1 -0.000001866 -0.000000438 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002253 RMS 0.000000631 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07723 0.00635 0.01424 0.01670 0.01874 Eigenvalues --- 0.02062 0.03186 0.04131 0.05313 0.05364 Eigenvalues --- 0.06294 0.06466 0.06648 0.06790 0.07540 Eigenvalues --- 0.07719 0.07873 0.08286 0.08703 0.09324 Eigenvalues --- 0.09765 0.10704 0.11458 0.14976 0.15118 Eigenvalues --- 0.15916 0.19263 0.24611 0.36025 0.36030 Eigenvalues --- 0.36030 0.36051 0.36058 0.36058 0.36078 Eigenvalues --- 0.36152 0.36368 0.36705 0.39384 0.39639 Eigenvalues --- 0.41536 0.558061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 1 0.56970 -0.56377 0.14531 0.14527 -0.12582 D6 R13 R1 D38 D5 1 0.12558 -0.11995 -0.11990 -0.11390 0.11362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04483 -0.11990 0.00000 -0.07723 2 R2 -0.61766 0.56970 0.00000 0.00635 3 R3 0.00318 -0.00108 0.00000 0.01424 4 R4 0.00264 -0.00330 0.00000 0.01670 5 R5 -0.04483 0.14527 0.00000 0.01874 6 R6 0.00000 0.00191 0.00000 0.02062 7 R7 0.61766 -0.56377 0.00000 0.03186 8 R8 -0.00318 0.00379 0.00000 0.04131 9 R9 -0.00264 0.00222 0.00000 0.05313 10 R10 -0.04483 0.14531 0.00000 0.05364 11 R11 -0.00264 0.00218 0.00000 0.06294 12 R12 -0.00318 0.00382 0.00000 0.06466 13 R13 0.04483 -0.11995 0.00000 0.06648 14 R14 0.00000 0.00191 0.00000 0.06790 15 R15 0.00264 -0.00330 0.00000 0.07540 16 R16 0.00318 -0.00108 0.00000 0.07719 17 A1 0.11753 -0.09498 0.00000 0.07873 18 A2 -0.02228 0.04745 0.00000 0.08286 19 A3 -0.03424 0.03342 0.00000 0.08703 20 A4 -0.00406 0.00007 0.00000 0.09324 21 A5 0.02166 -0.10528 0.00000 0.09765 22 A6 -0.01494 0.02056 0.00000 0.10704 23 A7 0.00001 -0.00478 0.00000 0.11458 24 A8 0.00286 0.01416 0.00000 0.14976 25 A9 -0.00284 -0.01253 0.00000 0.15118 26 A10 -0.11750 0.10398 0.00000 0.15916 27 A11 0.02227 -0.04642 0.00000 0.19263 28 A12 0.03426 -0.02797 0.00000 0.24611 29 A13 0.00407 -0.00770 0.00000 0.36025 30 A14 -0.02173 0.08763 0.00000 0.36030 31 A15 0.01493 -0.01923 0.00000 0.36030 32 A16 -0.11753 0.10401 0.00000 0.36051 33 A17 -0.02166 0.08730 0.00000 0.36058 34 A18 0.00406 -0.00731 0.00000 0.36058 35 A19 0.03424 -0.02780 0.00000 0.36078 36 A20 0.02228 -0.04660 0.00000 0.36152 37 A21 0.01494 -0.01926 0.00000 0.36368 38 A22 -0.00001 -0.00476 0.00000 0.36705 39 A23 -0.00286 -0.01261 0.00000 0.39384 40 A24 0.00284 0.01424 0.00000 0.39639 41 A25 0.11750 -0.09499 0.00000 0.41536 42 A26 0.02172 -0.10525 0.00000 0.55806 43 A27 -0.00407 -0.00008 0.000001000.00000 44 A28 -0.03426 0.03335 0.000001000.00000 45 A29 -0.02227 0.04758 0.000001000.00000 46 A30 -0.01493 0.02057 0.000001000.00000 47 D1 0.05926 -0.05714 0.000001000.00000 48 D2 0.05975 -0.04518 0.000001000.00000 49 D3 0.12623 -0.10121 0.000001000.00000 50 D4 0.12672 -0.08926 0.000001000.00000 51 D5 -0.02530 0.11362 0.000001000.00000 52 D6 -0.02481 0.12558 0.000001000.00000 53 D7 0.00002 0.00032 0.000001000.00000 54 D8 0.00988 0.01183 0.000001000.00000 55 D9 0.02073 0.01478 0.000001000.00000 56 D10 -0.02069 -0.01406 0.000001000.00000 57 D11 -0.01084 -0.00255 0.000001000.00000 58 D12 0.00001 0.00040 0.000001000.00000 59 D13 -0.00982 -0.01112 0.000001000.00000 60 D14 0.00003 0.00039 0.000001000.00000 61 D15 0.01088 0.00334 0.000001000.00000 62 D16 0.05934 -0.04359 0.000001000.00000 63 D17 0.12627 -0.08498 0.000001000.00000 64 D18 -0.02527 0.11336 0.000001000.00000 65 D19 0.06001 -0.05012 0.000001000.00000 66 D20 0.12694 -0.09151 0.000001000.00000 67 D21 -0.02460 0.10683 0.000001000.00000 68 D22 -0.00002 0.00035 0.000001000.00000 69 D23 0.00983 0.01395 0.000001000.00000 70 D24 0.02070 0.01325 0.000001000.00000 71 D25 -0.02073 -0.01252 0.000001000.00000 72 D26 -0.01088 0.00108 0.000001000.00000 73 D27 -0.00001 0.00038 0.000001000.00000 74 D28 -0.00988 -0.01316 0.000001000.00000 75 D29 -0.00003 0.00044 0.000001000.00000 76 D30 0.01084 -0.00026 0.000001000.00000 77 D31 -0.05926 0.04324 0.000001000.00000 78 D32 -0.05975 0.04969 0.000001000.00000 79 D33 0.02530 -0.11339 0.000001000.00000 80 D34 0.02481 -0.10694 0.000001000.00000 81 D35 -0.12623 0.08505 0.000001000.00000 82 D36 -0.12672 0.09150 0.000001000.00000 83 D37 -0.05934 0.05685 0.000001000.00000 84 D38 0.02527 -0.11390 0.000001000.00000 85 D39 -0.12627 0.10106 0.000001000.00000 86 D40 -0.06001 0.04494 0.000001000.00000 87 D41 0.02460 -0.12582 0.000001000.00000 88 D42 -0.12694 0.08914 0.000001000.00000 RFO step: Lambda0=1.028763880D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04397 0.00000 0.00000 0.00000 0.00000 4.04397 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R7 4.04400 0.00000 0.00000 -0.00001 -0.00001 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A4 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A5 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 -0.00001 -0.00001 2.08810 A12 2.07438 0.00000 0.00000 0.00001 0.00001 2.07438 A13 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76407 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76406 A19 2.07437 0.00000 0.00000 0.00001 0.00001 2.07438 A20 2.08811 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A27 1.76406 0.00000 0.00000 0.00001 0.00001 1.76406 A28 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07195 D4 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60099 D6 2.91403 0.00000 0.00000 0.00000 0.00000 2.91403 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09670 0.00000 0.00000 0.00000 0.00000 -2.09670 D9 2.17068 0.00000 0.00000 0.00000 0.00000 2.17069 D10 -2.17072 0.00000 0.00000 0.00000 0.00000 -2.17072 D11 2.01578 0.00000 0.00000 0.00000 0.00000 2.01578 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 D14 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D15 -2.01581 0.00000 0.00000 0.00000 0.00000 -2.01581 D16 -1.13014 0.00000 0.00000 0.00000 0.00000 -1.13014 D17 -3.07196 0.00000 0.00000 0.00002 0.00002 -3.07194 D18 0.60099 0.00000 0.00000 0.00001 0.00001 0.60100 D19 1.63802 0.00000 0.00000 0.00000 0.00000 1.63802 D20 -0.30381 0.00000 0.00000 0.00002 0.00002 -0.30378 D21 -2.91404 0.00000 0.00000 0.00001 0.00001 -2.91402 D22 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 D24 -2.17073 0.00000 0.00000 0.00001 0.00001 -2.17072 D25 2.17070 0.00000 0.00000 -0.00001 -0.00001 2.17069 D26 -2.01581 0.00000 0.00000 0.00000 0.00000 -2.01581 D27 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D28 -2.09669 0.00000 0.00000 -0.00001 -0.00001 -2.09670 D29 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D30 2.01578 0.00000 0.00000 0.00000 0.00000 2.01578 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D33 -0.60098 0.00000 0.00000 -0.00001 -0.00001 -0.60099 D34 2.91405 0.00000 0.00000 -0.00002 -0.00002 2.91403 D35 3.07197 0.00000 0.00000 -0.00002 -0.00002 3.07195 D36 0.30382 0.00000 0.00000 -0.00003 -0.00003 0.30379 D37 -1.13014 0.00000 0.00000 0.00000 0.00000 -1.13014 D38 0.60101 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07193 0.00000 0.00000 -0.00001 -0.00001 -3.07194 D40 1.63802 0.00000 0.00000 0.00001 0.00001 1.63802 D41 -2.91402 0.00000 0.00000 0.00000 0.00000 -2.91402 D42 -0.30378 0.00000 0.00000 0.00000 0.00000 -0.30378 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.110100D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.8263 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5528 3.8263 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3855 63.4859 111.352 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6395 121.8667 109.9698 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 121.8236 109.9647 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0727 118.1268 108.3447 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3942 90.1114 109.4092 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 116.3095 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6847 100.0 100.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4499 132.0784 127.906 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4502 127.9083 132.0815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3853 111.351 63.5021 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6395 109.9708 121.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.853 109.9647 121.8239 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0746 108.3458 118.134 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3935 109.4082 90.0842 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6859 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3852 111.352 63.4859 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3937 109.4092 90.1114 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0744 108.3447 118.1268 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8529 109.9647 121.8236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6397 109.9698 121.8667 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.686 107.7138 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6847 100.0 100.0 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4502 127.906 132.0784 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4499 132.0815 127.9083 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3856 63.5021 111.351 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3941 90.0842 109.4082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0729 118.134 108.3458 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8535 121.8239 109.9647 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6394 121.8666 109.9708 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6861 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7531 71.0264 114.6734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8505 -107.693 -64.1598 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0093 179.0979 -125.2207 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4057 0.3785 55.9461 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4345 -1.0918 -6.7683 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9619 -179.8112 174.3985 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0009 -0.0057 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1323 -126.0545 -121.7634 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.371 113.7212 121.0625 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3729 -113.729 -121.0611 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4957 120.2221 117.1755 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.001 -0.0021 0.0014 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1304 126.0319 121.7648 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.001 -0.0169 0.0013 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4977 -120.2411 -117.1727 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7521 -114.6983 -71.019 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0105 125.1945 -179.1072 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4344 6.7415 1.0747 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8515 64.097 107.7406 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.407 -56.0102 -0.3476 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.962 -174.4632 179.8343 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0009 0.0 -0.0057 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1298 121.7648 126.0319 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3736 -121.0611 -113.729 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3719 121.0625 113.7212 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4975 -117.1727 -120.2411 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0009 0.0014 -0.0021 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1316 -121.7634 -126.0545 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0009 0.0013 -0.0169 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4956 117.1755 120.2221 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7529 114.6734 71.0264 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8507 -64.1598 -107.693 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4338 -6.7683 -1.0918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9627 174.3985 -179.8112 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0111 -125.2207 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4075 55.9461 0.3785 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7522 -71.019 -114.6983 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4353 1.0747 6.7415 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0087 -179.1072 125.1945 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8514 107.7406 64.097 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9611 179.8343 -174.4632 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4051 -0.3476 -56.0102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241629 -2.592689 -0.474104 2 6 0 -0.926325 -1.407652 -0.661912 3 6 0 -0.315698 -0.295635 -1.208667 4 6 0 1.171879 0.216246 0.242076 5 6 0 1.005847 -0.742768 1.222441 6 6 0 1.245917 -2.080806 0.976649 7 1 0 -0.729375 -3.416522 0.012452 8 1 0 -1.812079 -1.247474 -0.071695 9 1 0 0.366550 -0.497768 2.053011 10 1 0 2.035844 -2.350041 0.300236 11 1 0 1.044906 -2.805955 1.742866 12 1 0 0.511962 -2.874410 -1.185961 13 1 0 -0.859781 0.627463 -1.280773 14 1 0 0.433313 -0.435279 -1.965959 15 1 0 1.957214 0.089083 -0.479788 16 1 0 0.914600 1.238036 0.449651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412784 1.381445 0.000000 4 C 3.225063 2.802981 2.139991 0.000000 5 C 2.802974 2.779594 2.802979 1.381444 0.000000 6 C 2.139976 2.802972 3.225071 2.412784 1.381446 7 H 1.073935 2.128172 3.376714 4.106641 3.409403 8 H 2.106621 1.076370 2.106623 3.338403 3.141691 9 H 3.338396 3.141691 3.338393 2.106622 1.076370 10 H 2.417718 3.253962 3.468014 2.708440 2.120067 11 H 2.572083 3.409393 4.106640 3.376713 2.128170 12 H 1.074247 2.120065 2.708434 3.467987 3.253954 13 H 3.376715 2.128171 1.073935 2.572122 3.409425 14 H 2.708430 2.120062 1.074248 2.417723 3.253957 15 H 3.467974 3.253949 2.417726 1.074248 2.120061 16 H 4.106658 3.409435 2.572119 1.073935 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.572080 0.000000 8 H 3.338384 2.425717 0.000000 9 H 2.106621 3.726132 3.134145 0.000000 10 H 1.074247 2.977690 4.020013 3.047898 0.000000 11 H 1.073935 2.552489 3.726106 2.425713 1.808590 12 H 2.417721 1.808590 3.047897 4.020014 2.192249 13 H 4.106658 4.247735 2.425722 3.726144 4.444071 14 H 3.468000 3.762149 3.047898 4.020011 3.371952 15 H 2.708426 4.444022 4.020012 3.047897 2.562020 16 H 3.376716 4.955675 3.726170 2.425725 3.762156 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955662 3.762151 0.000000 14 H 4.444045 2.562019 1.808589 0.000000 15 H 3.762146 3.371902 2.977732 2.192244 0.000000 16 H 4.247735 4.444047 2.552566 2.977716 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069979 1.206397 -0.178354 2 6 0 1.389797 0.000012 0.413883 3 6 0 1.070005 -1.206387 -0.178337 4 6 0 -1.069986 -1.206398 -0.178352 5 6 0 -1.389797 -0.000012 0.413882 6 6 0 -1.069997 1.206385 -0.178340 7 1 0 1.276232 2.123878 0.340320 8 1 0 1.567072 0.000023 1.475554 9 1 0 -1.567073 -0.000016 1.475554 10 1 0 -1.096140 1.281017 -1.249672 11 1 0 -1.276257 2.123855 0.340353 12 1 0 1.096110 1.281010 -1.249688 13 1 0 1.276295 -2.123857 0.340342 14 1 0 1.096137 -1.281009 -1.249672 15 1 0 -1.096107 -1.281003 -1.249688 16 1 0 -1.276271 -2.123880 0.340310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349256 3.7587363 2.3801686 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84103 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11064 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342118 0.439225 -0.105801 -0.020010 -0.032993 0.081181 2 C 0.439225 5.281977 0.439229 -0.032992 -0.086029 -0.032993 3 C -0.105801 0.439229 5.342111 0.081178 -0.032992 -0.020010 4 C -0.020010 -0.032992 0.081178 5.342111 0.439229 -0.105801 5 C -0.032993 -0.086029 -0.032992 0.439229 5.281977 0.439225 6 C 0.081181 -0.032993 -0.020010 -0.105801 0.439225 5.342118 7 H 0.392459 -0.044227 0.003247 0.000120 0.000417 -0.009492 8 H -0.043471 0.407757 -0.043471 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043471 0.407757 -0.043471 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395187 11 H -0.009492 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395187 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044227 0.392459 -0.009491 0.000417 0.000120 14 H 0.000909 -0.054305 0.395187 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395187 -0.054306 0.000909 16 H 0.000120 0.000417 -0.009491 0.392459 -0.044227 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043471 0.000474 -0.016284 -0.009492 0.395187 2 C -0.044227 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043471 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043471 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044227 -0.000075 6 C -0.009492 0.000474 -0.043471 0.395187 0.392459 -0.016284 7 H 0.468336 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469752 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469752 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468336 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054305 -0.000075 0.000417 3 C 0.392459 0.395187 -0.016284 -0.009491 4 C -0.009491 -0.016284 0.395187 0.392459 5 C 0.000417 -0.000075 -0.054306 -0.044227 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468336 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477435 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477435 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468336 Mulliken charges: 1 1 C -0.427202 2 C -0.219500 3 C -0.427200 4 C -0.427199 5 C -0.219500 6 C -0.427202 7 H 0.214950 8 H 0.208754 9 H 0.208754 10 H 0.217626 11 H 0.214949 12 H 0.217625 13 H 0.214948 14 H 0.217624 15 H 0.217624 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Electronic spatial extent (au): = 587.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8229 YY= -35.7149 ZZ= -36.1433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9292 YY= 3.1788 ZZ= 2.7504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4130 XYY= 0.0000 XXY= -0.0003 XXZ= 2.2483 XZZ= 0.0000 YZZ= 0.0001 YYZ= 1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1821 YYYY= -307.7769 ZZZZ= -89.1392 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4720 XXZZ= -75.9981 YYZZ= -68.2312 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288316529387D+02 E-N=-9.960088892744D+02 KE= 2.312135858804D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|PN813|14-Oct-2015|0 ||# opt=(qst2,tight) freq hf/3-21g geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.2416287254,-2.5926885522,-0.4741 036386|C,-0.9263254188,-1.4076521148,-0.6619115832|C,-0.3156978899,-0. 2956349293,-1.2086666587|C,1.1718792604,0.2162459861,0.2420763763|C,1. 0058467937,-0.7427678034,1.2224406245|C,1.2459171365,-2.0808060037,0.9 766485858|H,-0.7293753182,-3.4165224383,0.0124522667|H,-1.8120794225,- 1.2474735284,-0.0716951657|H,0.3665503766,-0.497767893,2.0530114642|H, 2.0358437909,-2.3500414517,0.3002357056|H,1.0449060156,-2.8059549678,1 .7428661143|H,0.5119620651,-2.8744098206,-1.1859606802|H,-0.8597810448 ,0.6274629291,-1.2807726907|H,0.433312743,-0.4352794432,-1.9659588872| H,1.9572140068,0.0890831302,-0.4797879672|H,0.9146001211,1.2380363709, 0.4496508741||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD= 9.324e-009|RMSF=1.203e-006|Dipole=0.0447553,-0.0119005,-0.0416922|Quad rupole=-1.0729942,1.9643297,-0.8913355,-1.082266,-3.037988,-1.1387566| PG=C01 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 13:32:24 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,7=10,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2416287254,-2.5926885522,-0.4741036386 C,0,-0.9263254188,-1.4076521148,-0.6619115832 C,0,-0.3156978899,-0.2956349293,-1.2086666587 C,0,1.1718792604,0.2162459861,0.2420763763 C,0,1.0058467937,-0.7427678034,1.2224406245 C,0,1.2459171365,-2.0808060037,0.9766485858 H,0,-0.7293753182,-3.4165224383,0.0124522667 H,0,-1.8120794225,-1.2474735284,-0.0716951657 H,0,0.3665503766,-0.497767893,2.0530114642 H,0,2.0358437909,-2.3500414517,0.3002357056 H,0,1.0449060156,-2.8059549678,1.7428661143 H,0,0.5119620651,-2.8744098206,-1.1859606802 H,0,-0.8597810448,0.6274629291,-1.2807726907 H,0,0.433312743,-0.4352794432,-1.9659588872 H,0,1.9572140068,0.0890831302,-0.4797879672 H,0,0.9146001211,1.2380363709,0.4496508741 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) 2.14 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) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 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) 1.3814 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) 103.3855 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6395 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8533 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0727 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3942 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6847 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4502 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3853 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6395 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.853 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0746 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3935 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6859 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3852 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3937 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0744 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8529 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6397 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.686 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6847 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4502 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4499 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3856 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3941 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0729 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8535 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6394 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6861 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7531 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8505 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0093 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4057 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4345 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9619 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1323 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.371 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3729 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4957 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1304 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.001 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4977 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7521 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0105 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4344 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8515 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.407 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.962 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0009 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1298 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3736 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3719 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4975 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0009 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1316 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0009 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4956 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7529 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8507 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4338 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9627 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0111 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4075 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7522 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4353 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0087 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8514 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9611 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4051 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 -0.241629 -2.592689 -0.474104 2 6 0 -0.926325 -1.407652 -0.661912 3 6 0 -0.315698 -0.295635 -1.208667 4 6 0 1.171879 0.216246 0.242076 5 6 0 1.005847 -0.742768 1.222441 6 6 0 1.245917 -2.080806 0.976649 7 1 0 -0.729375 -3.416522 0.012452 8 1 0 -1.812079 -1.247474 -0.071695 9 1 0 0.366550 -0.497768 2.053011 10 1 0 2.035844 -2.350041 0.300236 11 1 0 1.044906 -2.805955 1.742866 12 1 0 0.511962 -2.874410 -1.185961 13 1 0 -0.859781 0.627463 -1.280773 14 1 0 0.433313 -0.435279 -1.965959 15 1 0 1.957214 0.089083 -0.479788 16 1 0 0.914600 1.238036 0.449651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412784 1.381445 0.000000 4 C 3.225063 2.802981 2.139991 0.000000 5 C 2.802974 2.779594 2.802979 1.381444 0.000000 6 C 2.139976 2.802972 3.225071 2.412784 1.381446 7 H 1.073935 2.128172 3.376714 4.106641 3.409403 8 H 2.106621 1.076370 2.106623 3.338403 3.141691 9 H 3.338396 3.141691 3.338393 2.106622 1.076370 10 H 2.417718 3.253962 3.468014 2.708440 2.120067 11 H 2.572083 3.409393 4.106640 3.376713 2.128170 12 H 1.074247 2.120065 2.708434 3.467987 3.253954 13 H 3.376715 2.128171 1.073935 2.572122 3.409425 14 H 2.708430 2.120062 1.074248 2.417723 3.253957 15 H 3.467974 3.253949 2.417726 1.074248 2.120061 16 H 4.106658 3.409435 2.572119 1.073935 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.572080 0.000000 8 H 3.338384 2.425717 0.000000 9 H 2.106621 3.726132 3.134145 0.000000 10 H 1.074247 2.977690 4.020013 3.047898 0.000000 11 H 1.073935 2.552489 3.726106 2.425713 1.808590 12 H 2.417721 1.808590 3.047897 4.020014 2.192249 13 H 4.106658 4.247735 2.425722 3.726144 4.444071 14 H 3.468000 3.762149 3.047898 4.020011 3.371952 15 H 2.708426 4.444022 4.020012 3.047897 2.562020 16 H 3.376716 4.955675 3.726170 2.425725 3.762156 11 12 13 14 15 11 H 0.000000 12 H 2.977707 0.000000 13 H 4.955662 3.762151 0.000000 14 H 4.444045 2.562019 1.808589 0.000000 15 H 3.762146 3.371902 2.977732 2.192244 0.000000 16 H 4.247735 4.444047 2.552566 2.977716 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069979 1.206397 -0.178354 2 6 0 1.389797 0.000012 0.413883 3 6 0 1.070005 -1.206387 -0.178337 4 6 0 -1.069986 -1.206398 -0.178352 5 6 0 -1.389797 -0.000012 0.413882 6 6 0 -1.069997 1.206385 -0.178340 7 1 0 1.276232 2.123878 0.340320 8 1 0 1.567072 0.000023 1.475554 9 1 0 -1.567073 -0.000016 1.475554 10 1 0 -1.096140 1.281017 -1.249672 11 1 0 -1.276257 2.123855 0.340353 12 1 0 1.096110 1.281010 -1.249688 13 1 0 1.276295 -2.123857 0.340342 14 1 0 1.096137 -1.281009 -1.249672 15 1 0 -1.096107 -1.281003 -1.249688 16 1 0 -1.276271 -2.123880 0.340310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349256 3.7587363 2.3801686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 228.8316529387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\boat_ts_qst2againangle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802490 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 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 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 30 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= 1.63D+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 canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84103 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11064 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342118 0.439225 -0.105801 -0.020010 -0.032993 0.081181 2 C 0.439225 5.281977 0.439229 -0.032992 -0.086029 -0.032993 3 C -0.105801 0.439229 5.342111 0.081178 -0.032992 -0.020010 4 C -0.020010 -0.032992 0.081178 5.342110 0.439229 -0.105801 5 C -0.032993 -0.086029 -0.032992 0.439229 5.281977 0.439225 6 C 0.081181 -0.032993 -0.020010 -0.105801 0.439225 5.342119 7 H 0.392459 -0.044227 0.003247 0.000120 0.000417 -0.009492 8 H -0.043471 0.407757 -0.043471 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043471 0.407757 -0.043471 10 H -0.016284 -0.000075 0.000332 0.000909 -0.054304 0.395187 11 H -0.009492 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395187 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044227 0.392459 -0.009491 0.000417 0.000120 14 H 0.000909 -0.054305 0.395187 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395187 -0.054306 0.000909 16 H 0.000120 0.000417 -0.009491 0.392459 -0.044227 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043471 0.000474 -0.016284 -0.009492 0.395187 2 C -0.044227 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043471 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043471 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044227 -0.000075 6 C -0.009492 0.000474 -0.043471 0.395187 0.392459 -0.016284 7 H 0.468336 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469752 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469752 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468336 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054305 -0.000075 0.000417 3 C 0.392459 0.395187 -0.016284 -0.009491 4 C -0.009491 -0.016284 0.395187 0.392459 5 C 0.000417 -0.000075 -0.054306 -0.044227 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468336 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477435 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477435 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468336 Mulliken charges: 1 1 C -0.427202 2 C -0.219500 3 C -0.427200 4 C -0.427199 5 C -0.219500 6 C -0.427202 7 H 0.214950 8 H 0.208754 9 H 0.208754 10 H 0.217626 11 H 0.214949 12 H 0.217625 13 H 0.214948 14 H 0.217624 15 H 0.217624 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010746 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 APT charges: 1 1 C 0.064399 2 C -0.168908 3 C 0.064400 4 C 0.064402 5 C -0.168908 6 C 0.064396 7 H 0.004928 8 H 0.022891 9 H 0.022891 10 H 0.003682 11 H 0.004927 12 H 0.003682 13 H 0.004927 14 H 0.003681 15 H 0.003681 16 H 0.004928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073009 2 C -0.146017 3 C 0.073008 4 C 0.073011 5 C -0.146017 6 C 0.073006 Electronic spatial extent (au): = 587.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8229 YY= -35.7149 ZZ= -36.1433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9292 YY= 3.1788 ZZ= 2.7504 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4130 XYY= 0.0000 XXY= -0.0003 XXZ= 2.2483 XZZ= 0.0000 YZZ= 0.0001 YYZ= 1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1821 YYYY= -307.7769 ZZZZ= -89.1392 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4720 XXZZ= -75.9981 YYZZ= -68.2312 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288316529387D+02 E-N=-9.960088896061D+02 KE= 2.312135859952D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.158 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9787 -0.7780 -0.0001 0.0006 0.0008 0.7485 Low frequencies --- 0.8324 155.2791 381.9871 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2465964 1.1574364 0.3270631 Diagonal vibrational hyperpolarizability: 0.0000367 0.0017763 0.5246591 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 -- -839.9787 155.2791 381.9871 Red. masses -- 8.4533 2.2249 5.3915 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6192 0.0000 0.0608 Raman Activ -- 27.0068 0.1941 42.0847 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2210 441.8574 459.2493 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2184 0.0034 Raman Activ -- 21.0825 18.1782 1.7882 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.7745 494.2051 858.4645 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7661 0.0414 0.1265 Raman Activ -- 0.6449 8.2018 5.1424 Depolar (P) -- 0.7500 0.1990 0.7301 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4349 872.0652 886.0715 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8927 71.8216 7.4131 Raman Activ -- 1.1335 6.2472 0.6267 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2502 1085.2481 1105.8357 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6492 Raman Activ -- 0.7790 3.8297 7.1468 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3057 1131.1358 1160.7054 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4725 0.1532 Raman Activ -- 0.0001 0.1135 19.3000 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5774 1188.2199 1198.1731 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5120 0.0000 0.0000 Raman Activ -- 2.9765 5.4184 6.9396 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4933 1396.5631 1403.1192 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4276 IR Inten -- 20.3651 3.5405 2.1048 Raman Activ -- 3.2421 7.0420 2.6145 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 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6740 1423.6133 1583.0288 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6082 1.9713 IR Inten -- 0.1061 0.0000 10.4167 Raman Activ -- 9.9352 8.8626 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7697 1671.4526 1687.0941 Red. masses -- 1.1983 1.2691 1.5067 Frc consts -- 1.8068 2.0889 2.5267 IR Inten -- 0.0000 0.5774 0.0595 Raman Activ -- 9.3345 3.5413 23.4272 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.08 -0.02 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.08 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.08 0.28 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.10 -0.35 -0.05 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.08 0.28 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.10 -0.35 -0.05 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.07 -0.26 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.09 -0.33 0.05 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.09 -0.33 0.05 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.07 -0.26 31 32 33 A A A Frequencies -- 1687.1687 1747.5869 3302.0153 Red. masses -- 1.2402 2.8548 1.0709 Frc consts -- 2.0799 5.1369 6.8794 IR Inten -- 8.4632 0.0000 0.3781 Raman Activ -- 10.5368 22.2295 20.6004 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 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.01 0.15 -0.33 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 0.00 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.00 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.06 0.31 0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 0.01 0.15 -0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.06 0.31 0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.01 -0.16 -0.34 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.07 -0.33 0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.07 -0.33 0.06 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.01 -0.16 -0.34 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8406 3307.3149 3308.9546 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4537 31.1077 Raman Activ -- 26.9754 77.5909 2.1937 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8245 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4760 3324.6109 3379.7705 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9329 1.1092 0.0000 Raman Activ -- 0.2699 361.9184 23.5104 Depolar (P) -- 0.7498 0.0785 0.7500 Depolar (U) -- 0.8570 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8715 3396.8101 3403.6355 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5812 12.5575 40.1084 Raman Activ -- 36.0686 92.0736 97.7722 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - 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 -- 397.96490 480.14574 758.24092 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53493 3.75874 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.8 (Joules/Mol) 95.30229 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.59 568.63 635.73 660.76 (Kelvin) 661.51 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.45 1669.99 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.84 2427.35 2427.46 2514.38 4750.86 4752.04 4758.48 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257603D-56 -56.589048 -130.301099 Total V=0 0.185325D+14 13.267935 30.550549 Vib (Bot) 0.646838D-69 -69.189205 -159.314031 Vib (Bot) 1 0.130381D+01 0.115215 0.265293 Vib (Bot) 2 0.472670D+00 -0.325442 -0.749357 Vib (Bot) 3 0.452551D+00 -0.344333 -0.792855 Vib (Bot) 4 0.390658D+00 -0.408203 -0.939922 Vib (Bot) 5 0.370591D+00 -0.431105 -0.992656 Vib (Bot) 6 0.370007D+00 -0.431790 -0.994233 Vib (Bot) 7 0.334267D+00 -0.475906 -1.095815 Vib (V=0) 0.465349D+01 0.667779 1.537617 Vib (V=0) 1 0.189640D+01 0.277930 0.639957 Vib (V=0) 2 0.118805D+01 0.074836 0.172316 Vib (V=0) 3 0.117439D+01 0.069812 0.160749 Vib (V=0) 4 0.113452D+01 0.054812 0.126209 Vib (V=0) 5 0.112236D+01 0.050134 0.115438 Vib (V=0) 6 0.112202D+01 0.049999 0.115128 Vib (V=0) 7 0.110144D+01 0.041962 0.096622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134359 11.822298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001689 0.000001557 0.000000417 2 6 -0.000002222 0.000000865 0.000000922 3 6 0.000000364 -0.000003441 -0.000002335 4 6 0.000003421 -0.000002406 0.000000600 5 6 -0.000001237 0.000001118 0.000001948 6 6 -0.000000909 0.000000665 -0.000002073 7 1 -0.000000637 0.000000364 -0.000000415 8 1 -0.000000211 0.000000252 -0.000000105 9 1 -0.000000002 0.000000331 0.000000096 10 1 0.000000494 -0.000000334 -0.000000446 11 1 0.000000404 0.000000574 0.000000408 12 1 0.000000509 -0.000000495 -0.000000372 13 1 0.000000343 0.000000324 0.000001740 14 1 0.000000252 0.000000580 0.000000252 15 1 -0.000000391 0.000000491 -0.000000409 16 1 -0.000001866 -0.000000445 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002254 RMS 0.000000633 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48020 Eigenvalues --- 0.48505 0.57777 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 -0.55521 0.55521 -0.14997 -0.14997 0.14997 R10 D41 D6 D21 D34 1 0.14997 -0.11744 0.11744 0.11744 -0.11744 Angle between quadratic step and forces= 61.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04397 0.00000 0.00000 0.00001 0.00001 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04400 0.00000 0.00000 -0.00002 -0.00002 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A5 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A13 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76406 A14 1.59512 0.00000 0.00000 0.00001 0.00001 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76406 A19 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13015 0.00000 0.00000 -0.00001 -0.00001 1.13015 D2 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91403 0.00000 0.00000 0.00000 0.00000 2.91403 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09670 0.00000 0.00000 0.00002 0.00002 -2.09669 D9 2.17068 0.00000 0.00000 0.00001 0.00001 2.17070 D10 -2.17072 0.00000 0.00000 0.00002 0.00002 -2.17070 D11 2.01578 0.00000 0.00000 0.00002 0.00002 2.01580 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -2.01581 0.00000 0.00000 0.00002 0.00002 -2.01580 D16 -1.13014 0.00000 0.00000 -0.00001 -0.00001 -1.13015 D17 -3.07196 0.00000 0.00000 0.00002 0.00002 -3.07194 D18 0.60099 0.00000 0.00000 0.00000 0.00000 0.60100 D19 1.63802 0.00000 0.00000 -0.00001 -0.00001 1.63801 D20 -0.30381 0.00000 0.00000 0.00002 0.00002 -0.30379 D21 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D24 -2.17073 0.00000 0.00000 0.00003 0.00003 -2.17070 D25 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D26 -2.01581 0.00000 0.00000 0.00001 0.00001 -2.01580 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.01578 0.00000 0.00000 0.00002 0.00002 2.01580 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63801 D33 -0.60098 0.00000 0.00000 -0.00001 -0.00001 -0.60100 D34 2.91405 0.00000 0.00000 -0.00001 -0.00001 2.91404 D35 3.07197 0.00000 0.00000 -0.00003 -0.00003 3.07194 D36 0.30382 0.00000 0.00000 -0.00003 -0.00003 0.30379 D37 -1.13014 0.00000 0.00000 -0.00001 -0.00001 -1.13015 D38 0.60101 0.00000 0.00000 -0.00001 -0.00001 0.60100 D39 -3.07193 0.00000 0.00000 -0.00001 -0.00001 -3.07194 D40 1.63802 0.00000 0.00000 -0.00001 -0.00001 1.63801 D41 -2.91402 0.00000 0.00000 -0.00001 -0.00001 -2.91403 D42 -0.30378 0.00000 0.00000 -0.00001 -0.00001 -0.30379 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000069 0.000060 NO RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.549731D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|PN813|14-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.2416287254,-2.5926885522,-0.4741036386|C,-0 .9263254188,-1.4076521148,-0.6619115832|C,-0.3156978899,-0.2956349293, -1.2086666587|C,1.1718792604,0.2162459861,0.2420763763|C,1.0058467937, -0.7427678034,1.2224406245|C,1.2459171365,-2.0808060037,0.9766485858|H ,-0.7293753182,-3.4165224383,0.0124522667|H,-1.8120794225,-1.247473528 4,-0.0716951657|H,0.3665503766,-0.497767893,2.0530114642|H,2.035843790 9,-2.3500414517,0.3002357056|H,1.0449060156,-2.8059549678,1.7428661143 |H,0.5119620651,-2.8744098206,-1.1859606802|H,-0.8597810448,0.62746292 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 13:32:34 2015.