Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3388. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_C i.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- Optimisation of TS of dihexene anit 2 Ci QST2 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95615 -0.21896 -0.14674 C 1.87021 0.45426 0.16917 C 0.54393 -0.16961 0.52764 C -0.54391 0.16945 -0.52756 C -1.87018 -0.45423 -0.16895 C -2.95626 0.21909 0.14632 H 3.8728 0.27451 -0.40818 H 1.8903 1.531 0.16531 H -1.89039 -1.53097 -0.16491 H -2.97484 1.29357 0.15337 H -3.8728 -0.27433 0.40825 H 2.97495 -1.29344 -0.15332 H 0.20999 0.19833 1.49276 H 0.64947 -1.24656 0.6033 H -0.64929 1.24642 -0.60316 H -0.20993 -0.19846 -1.49271 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54391 0.16945 -0.52756 C -1.87018 -0.45423 -0.16895 C -2.95626 0.21909 0.14632 C 2.95615 -0.21896 -0.14674 C 1.87021 0.45426 0.16917 C 0.54393 -0.16961 0.52764 H -0.20993 -0.19846 -1.49271 H -1.89039 -1.53097 -0.16491 H 1.8903 1.531 0.16531 H 0.64947 -1.24656 0.6033 H 0.20999 0.19833 1.49276 H -0.64929 1.24642 -0.60316 H -3.8728 -0.27433 0.40825 H -2.97484 1.29357 0.15337 H 2.97495 -1.29344 -0.15332 H 3.8728 0.27451 -0.40818 Iteration 1 RMS(Cart)= 0.13674176 RMS(Int)= 1.08155855 Iteration 2 RMS(Cart)= 0.12717068 RMS(Int)= 1.03511853 Iteration 3 RMS(Cart)= 0.10620084 RMS(Int)= 0.99734222 Iteration 4 RMS(Cart)= 0.08775500 RMS(Int)= 0.96882412 Iteration 5 RMS(Cart)= 0.07018677 RMS(Int)= 0.94742373 Iteration 6 RMS(Cart)= 0.06278057 RMS(Int)= 0.93080369 Iteration 7 RMS(Cart)= 0.05693368 RMS(Int)= 0.91749123 Iteration 8 RMS(Cart)= 0.05305016 RMS(Int)= 0.90684781 Iteration 9 RMS(Cart)= 0.05472877 RMS(Int)= 0.88906563 Iteration 10 RMS(Cart)= 0.04759279 RMS(Int)= 0.87739233 Iteration 11 RMS(Cart)= 0.04552530 RMS(Int)= 0.86988676 Iteration 12 RMS(Cart)= 0.04422831 RMS(Int)= 0.86498192 Iteration 13 RMS(Cart)= 0.04273909 RMS(Int)= 0.86193831 Iteration 14 RMS(Cart)= 0.04044296 RMS(Int)= 0.86052615 Iteration 15 RMS(Cart)= 0.03835047 RMS(Int)= 0.86049851 Iteration 16 RMS(Cart)= 0.02395545 RMS(Int)= 0.86099656 Iteration 17 RMS(Cart)= 0.02436724 RMS(Int)= 0.86162479 Iteration 18 RMS(Cart)= 0.00465280 RMS(Int)= 0.86212633 Iteration 19 RMS(Cart)= 0.00249068 RMS(Int)= 0.86248894 Iteration 20 RMS(Cart)= 0.00219097 RMS(Int)= 0.86276683 Iteration 21 RMS(Cart)= 0.00179877 RMS(Int)= 0.86298383 Iteration 22 RMS(Cart)= 0.00142827 RMS(Int)= 0.86315569 Iteration 23 RMS(Cart)= 0.00111780 RMS(Int)= 0.86329266 Iteration 24 RMS(Cart)= 0.00086958 RMS(Int)= 0.86340209 Iteration 25 RMS(Cart)= 0.00067806 RMS(Int)= 0.86348833 Iteration 26 RMS(Cart)= 0.00052780 RMS(Int)= 0.86355651 Iteration 27 RMS(Cart)= 0.00041065 RMS(Int)= 0.86361060 Iteration 28 RMS(Cart)= 0.00031967 RMS(Int)= 0.86365360 Iteration 29 RMS(Cart)= 0.00024910 RMS(Int)= 0.86368779 Iteration 30 RMS(Cart)= 0.00019433 RMS(Int)= 0.86371500 Iteration 31 RMS(Cart)= 0.00015179 RMS(Int)= 0.86373666 Iteration 32 RMS(Cart)= 0.00011871 RMS(Int)= 0.86375388 Iteration 33 RMS(Cart)= 0.00009294 RMS(Int)= 0.86376759 Iteration 34 RMS(Cart)= 0.00007284 RMS(Int)= 0.86377850 Iteration 35 RMS(Cart)= 0.00005714 RMS(Int)= 0.86378717 Iteration 36 RMS(Cart)= 0.00004487 RMS(Int)= 0.86379408 Iteration 37 RMS(Cart)= 0.00003525 RMS(Int)= 0.86379957 Iteration 38 RMS(Cart)= 0.00002772 RMS(Int)= 0.86380395 Iteration 39 RMS(Cart)= 0.00002181 RMS(Int)= 0.86380743 Iteration 40 RMS(Cart)= 0.00001717 RMS(Int)= 0.86381020 Iteration 41 RMS(Cart)= 0.00001352 RMS(Int)= 0.86381241 Iteration 42 RMS(Cart)= 0.00001065 RMS(Int)= 0.86381417 Iteration 43 RMS(Cart)= 0.00000840 RMS(Int)= 0.86381557 Iteration 44 RMS(Cart)= 0.00000662 RMS(Int)= 0.86381668 Iteration 45 RMS(Cart)= 0.00000522 RMS(Int)= 0.86381757 Iteration 46 RMS(Cart)= 0.00000412 RMS(Int)= 0.86381828 Iteration 47 RMS(Cart)= 0.00000325 RMS(Int)= 0.86381885 Iteration 48 RMS(Cart)= 0.00000256 RMS(Int)= 0.86381930 Iteration 49 RMS(Cart)= 0.00000202 RMS(Int)= 0.86381966 Iteration 50 RMS(Cart)= 0.00000160 RMS(Int)= 0.86381994 Iteration 51 RMS(Cart)= 0.00000126 RMS(Int)= 0.86382017 Iteration 52 RMS(Cart)= 0.00000100 RMS(Int)= 0.86382035 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.86382050 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.86382062 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.86382071 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.86382078 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.86382084 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.86382089 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.86382093 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.86382096 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.86382098 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6307 0.1820 0.1435 0.7881 2 11.2171 7.1180 -4.1412 -4.0991 0.9898 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0095 0.0095 5 2.8514 2.6342 -0.1821 -0.2172 1.1927 6 2.0351 2.0351 0.0000 0.0000 7 2.9347 7.0872 4.1412 4.1525 1.0027 8 2.0513 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6323 -0.1820 -0.2189 1.2027 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6356 0.1821 0.1484 0.8149 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5127 0.8892 0.7153 0.3765 0.5264 18 2.1269 1.9155 -0.1037 -0.2114 2.0383 19 2.1262 2.1590 -0.1034 0.0328 -0.3168 20 2.5476 2.3280 -0.3284 -0.2196 0.6689 21 1.6624 1.7725 0.1235 0.1100 0.8910 22 2.0300 2.1057 -0.0749 0.0757 -1.0098 23 2.1782 2.1413 0.0000 -0.0369 24 2.0888 2.0727 -0.0364 -0.0162 0.4439 25 2.0160 2.0690 0.0364 0.0530 1.4562 26 1.9434 0.9678 -0.7154 -0.9756 1.3637 27 1.9193 1.9038 0.1038 -0.0155 -0.1492 28 1.9194 2.1344 0.1034 0.2150 2.0788 29 1.8908 2.4845 0.3283 0.5937 1.8082 30 1.9095 1.7338 -0.1236 -0.1757 1.4210 31 1.8801 2.0283 0.0749 0.1481 1.9764 32 1.9433 1.0128 -0.7153 -0.9305 1.3009 33 1.9094 1.7142 -0.1235 -0.1952 1.5805 34 1.8908 2.1991 0.3284 0.3083 0.9389 35 1.9194 2.3424 0.1034 0.4231 4.0902 36 1.9195 2.0253 0.1037 0.1058 1.0204 37 1.8801 1.9118 0.0749 0.0316 0.4221 38 2.1783 2.1164 0.0000 -0.0619 39 2.0160 2.0690 0.0364 0.0529 1.4545 40 2.0887 2.0684 -0.0364 -0.0203 0.5580 41 0.5126 1.0846 0.7154 0.5720 0.7996 42 1.6623 1.6941 0.1236 0.0318 0.2575 43 2.5475 2.2159 -0.3283 -0.3316 1.0100 44 2.1262 2.3580 -0.1034 0.2318 -2.2408 45 2.1269 1.9885 -0.1038 -0.1384 1.3334 46 2.0300 1.9236 -0.0749 -0.1064 1.4195 47 0.4687 1.2288 0.7663 0.7601 0.9919 48 -2.6537 -1.8877 0.7657 0.7660 1.0004 49 3.1259 -2.7780 -2.6558 -5.9039 2.2230 50 0.0035 0.3886 0.4851 0.3852 0.7940 51 -0.0200 -0.1088 -0.0490 -0.0888 1.8123 52 3.1407 3.0578 -0.0496 -0.0829 1.6699 53 -3.1406 3.1044 -0.0004 6.2450 54 0.4117 0.6976 0.3024 0.2859 0.9456 55 -2.3560 -1.4306 0.6637 0.9254 1.3944 56 2.3578 1.7024 -0.6645 -0.6554 0.9864 57 -0.3731 -0.7044 -0.3617 -0.3313 0.9160 58 -3.1408 -2.8326 3.1412 0.3082 0.0981 59 -0.4112 -1.0095 -0.3025 -0.5983 1.9776 60 3.1411 2.8670 -3.1413 -0.2742 0.0873 61 0.3734 0.7387 0.3615 0.3653 1.0105 62 -2.0007 -1.2648 0.7662 0.7360 0.9605 63 2.1864 2.5545 -2.6560 0.3680 -0.1386 64 0.1188 0.1026 -0.0501 -0.0162 0.3239 65 1.1224 1.8518 0.7661 0.7294 0.9520 66 -0.9736 -0.6121 0.4856 0.3615 0.7444 67 -3.0412 -3.0640 -0.0501 -0.0228 0.4546 68 -3.1414 -3.0808 0.0004 0.0606 69 -1.0163 -0.6764 0.3025 0.3399 1.1235 70 1.0288 1.4443 0.6645 0.4155 0.6252 71 -1.0287 -1.7553 -0.6637 -0.7265 1.0948 72 1.0965 0.6492 -0.3615 -0.4473 1.2372 73 3.1416 2.7698 -3.1412 -0.3717 0.1183 74 1.0165 1.0563 -0.3024 0.0398 -0.1317 75 -3.1415 -2.8225 3.1413 0.3191 0.1016 76 -1.0964 -0.7018 0.3617 0.3946 1.0911 77 2.0013 1.0343 -0.7663 -0.9671 1.2619 78 -1.1224 -1.8452 -0.7657 -0.7228 0.9440 79 -0.1180 -0.1552 0.0490 -0.0372 -0.7595 80 3.0415 -3.0347 0.0496 -6.0762 -122.4188 81 -2.1858 3.0901 2.6558 5.2759 1.9865 82 0.9737 0.2106 -0.4851 -0.7631 1.5730 83 -0.4683 -1.0565 -0.7662 -0.5882 0.7677 84 0.0187 0.1744 0.0501 0.1557 3.1094 85 -3.1255 3.1213 2.6560 6.2468 2.3520 86 2.6547 1.8231 -0.7661 -0.8316 1.0855 87 -3.1415 3.0539 0.0501 6.1954 123.6071 88 -0.0025 -0.2823 -0.4856 -0.2798 0.5763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3921 1.3162 1.5088 calculate D2E/DX2 analyti! ! R2 R(1,6) 3.7667 5.9359 1.553 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0795 1.0734 1.0855 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.394 1.5089 1.3162 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 3.7504 1.553 5.9359 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.393 1.5088 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0795 1.0855 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.3947 1.3162 1.5089 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 50.9484 29.3761 111.3452 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 109.7504 121.8646 109.9781 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 123.702 121.8244 109.9717 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 133.3825 145.9673 108.3362 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 101.5544 95.2506 109.3999 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 120.6461 116.3105 107.7232 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 122.6874 124.8035 124.8064 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 118.7547 119.6803 115.5097 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 118.5428 115.5078 119.6761 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 55.45 111.3471 29.367 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 109.0795 109.9672 121.8633 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 122.2918 109.971 121.825 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 142.3515 108.3374 145.9595 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 99.3416 109.4084 95.2403 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 116.2103 107.7234 116.3115 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 58.0294 111.3452 29.3761 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 98.2186 109.3999 95.2506 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 126.0017 108.3362 145.9673 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 134.2116 109.9717 121.8244 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 116.0423 109.9781 121.8646 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 109.5355 107.7232 116.3105 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 121.2582 124.8064 124.8035 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 118.5427 115.5097 119.6803 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 118.513 119.6761 115.5078 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 62.1407 29.367 111.3471 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 97.0643 95.2403 109.4084 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 126.9605 145.9595 108.3374 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 135.1063 121.825 109.971 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 113.932 121.8633 109.9672 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 110.2162 116.3115 107.7234 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 70.4052 26.8544 114.6686 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -108.1588 -152.048 -64.3072 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -159.1682 179.1002 -125.2351 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 22.2679 0.1978 55.7891 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -6.2349 -1.1474 -6.7617 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 175.2012 179.9502 174.2625 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 177.8667 -179.9448 -179.9908 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) 39.9718 23.5898 58.2404 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) -81.9678 -134.9895 -58.9407 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) 97.5378 135.0903 58.9475 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) -40.3571 -21.3751 -62.8213 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) -162.2968 -179.9544 179.9976 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) -57.8398 -23.5604 -58.228 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 164.2653 179.9742 -179.9968 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) 42.3256 21.3949 62.8221 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -72.4661 -114.6338 -26.8323 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 146.3615 125.2743 -179.0775 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 5.8788 6.8078 1.0716 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 106.1008 64.3096 152.1038 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -35.0717 -55.7823 -0.1414 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -175.5544 -174.2488 -179.9923 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -176.5162 -179.9908 -179.9448 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) -38.7533 -58.228 -23.5604 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) 82.7516 58.9475 135.0903 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) -100.5687 -58.9407 -134.9895 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) 37.1943 62.8221 21.3949 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 158.6992 179.9976 -179.9544 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) 60.5222 58.2404 23.5898 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) -161.7149 -179.9968 179.9742 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) -40.21 -62.8213 -21.3751 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 59.2603 114.6686 26.8544 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -105.7222 -64.3072 -152.048 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -8.8936 -6.7617 -1.1474 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) -173.876 174.2625 179.9502 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) 177.0494 -125.2351 179.1002 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 12.0669 55.7891 0.1978 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -60.5328 -26.8323 -114.6338 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 9.9898 1.0716 6.8078 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 178.8383 -179.0775 125.2743 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 104.454 152.1038 64.3096 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 174.9765 -179.9923 -174.2488 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -16.1749 -0.1414 -55.7823 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867232 -0.185787 -0.207230 2 6 0 1.164126 0.466363 0.801852 3 6 0 0.403712 -0.214968 1.750899 4 6 0 -0.559444 0.195176 -1.850445 5 6 0 -1.394237 -0.435712 -0.930949 6 6 0 -1.853659 0.230137 0.205164 7 1 0 2.648191 0.458077 -0.582419 8 1 0 1.189395 1.542372 0.838764 9 1 0 -1.486740 -1.507921 -0.971053 10 1 0 -1.835328 1.252287 0.552490 11 1 0 -2.508215 -0.362978 0.825628 12 1 0 1.958495 -1.259414 -0.276270 13 1 0 0.450886 0.317083 2.688929 14 1 0 0.390885 -1.292745 1.814097 15 1 0 -0.220482 1.211281 -1.986112 16 1 0 -0.214588 -0.413209 -2.672739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392086 0.000000 3 C 2.444793 1.393963 0.000000 4 C 2.955342 3.174731 3.750409 0.000000 5 C 3.350136 3.218938 3.236303 1.392972 0.000000 6 C 3.766708 3.085266 2.771847 2.429351 1.394697 7 H 1.079456 2.029464 3.306818 3.459181 4.154703 8 H 2.130751 1.076938 2.130148 3.479256 3.704032 9 H 3.685185 3.750744 3.557325 2.129260 1.076938 10 H 4.044031 3.110721 2.932972 2.918811 2.290086 11 H 4.499191 3.764898 3.058978 3.357173 2.081298 12 H 1.079708 2.184417 2.760006 3.306642 3.513958 13 H 3.262921 2.022883 1.079446 4.652048 4.132154 14 H 2.736918 2.171866 1.079704 4.067666 3.384737 15 H 3.078111 3.200747 4.048339 1.079708 2.281152 16 H 3.234877 3.840218 4.471036 1.079456 2.103784 6 7 8 9 10 6 C 0.000000 7 H 4.575904 0.000000 8 H 3.373957 2.307281 0.000000 9 H 2.130484 4.594980 4.443132 0.000000 10 H 1.079704 4.692625 3.052057 3.171978 0.000000 11 H 1.079446 5.407887 4.159669 2.362703 1.771006 12 H 4.121051 1.875948 3.112045 3.523368 4.624779 13 H 3.389332 3.943316 2.338768 4.525539 3.265847 14 H 3.153698 3.728819 3.102705 3.365834 3.608998 15 H 2.903722 3.281304 3.174476 3.166672 3.008971 16 H 3.373837 3.650216 4.257478 2.390083 3.975270 11 12 13 14 15 11 H 0.000000 12 H 4.687139 0.000000 13 H 3.562394 3.681119 0.000000 14 H 3.200987 2.613073 1.833160 0.000000 15 H 3.951948 3.711581 4.806904 4.591895 0.000000 16 H 4.183517 3.343862 5.451941 4.612145 1.763649 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 -1.472542 1.218994 0.234362 2 6 0 -1.472874 -0.009135 -0.421078 3 6 0 -1.356408 -1.222957 0.254352 4 6 0 1.446884 1.221909 -0.224973 5 6 0 1.640138 -0.008968 0.397896 6 6 0 1.366516 -1.205800 -0.263846 7 1 0 -1.926373 1.968848 -0.395702 8 1 0 -1.543296 -0.022878 -1.495623 9 1 0 1.767919 -0.030233 1.467015 10 1 0 1.129454 -1.480708 -1.280698 11 1 0 1.576966 -2.087909 0.321645 12 1 0 -1.480689 1.324631 1.308860 13 1 0 -1.935014 -1.972268 -0.264253 14 1 0 -1.352303 -1.285181 1.332254 15 1 0 1.214951 1.526693 -1.234470 16 1 0 1.638098 2.094745 0.380684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4219044 2.5583150 1.8389752 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 212.5316848744 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= 1.22D-02 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=4723376. 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) = -231.528848122 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0037 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699303. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 8.36D-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= 3.40D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-05 1.22D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 9.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 6.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-12 3.09D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 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. ********************************************************************** 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 -- -11.18864 -11.18405 -11.17523 -11.16752 -11.16637 Alpha occ. eigenvalues -- -11.16397 -1.06639 -1.04989 -0.91428 -0.89502 Alpha occ. eigenvalues -- -0.76069 -0.74184 -0.64230 -0.63048 -0.61491 Alpha occ. eigenvalues -- -0.59204 -0.51503 -0.50806 -0.50579 -0.49843 Alpha occ. eigenvalues -- -0.44214 -0.34642 -0.22558 Alpha virt. eigenvalues -- 0.05567 0.20077 0.25238 0.28080 0.28990 Alpha virt. eigenvalues -- 0.31273 0.31880 0.32685 0.34790 0.37521 Alpha virt. eigenvalues -- 0.38540 0.39746 0.42165 0.51424 0.52820 Alpha virt. eigenvalues -- 0.58014 0.59125 0.85168 0.88203 0.92016 Alpha virt. eigenvalues -- 0.93829 0.95613 1.00731 1.02744 1.04393 Alpha virt. eigenvalues -- 1.05077 1.07538 1.10917 1.13267 1.14615 Alpha virt. eigenvalues -- 1.18284 1.25952 1.29087 1.29557 1.33269 Alpha virt. eigenvalues -- 1.33811 1.34373 1.39070 1.39386 1.40559 Alpha virt. eigenvalues -- 1.41093 1.45020 1.51504 1.57880 1.62037 Alpha virt. eigenvalues -- 1.67624 1.79764 1.83332 2.02301 2.13510 Alpha virt. eigenvalues -- 2.17779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290098 0.447748 -0.100556 0.052928 -0.004787 -0.005512 2 C 0.447748 5.236882 0.398449 -0.004902 -0.014595 -0.009109 3 C -0.100556 0.398449 5.308237 -0.005932 -0.007586 0.088487 4 C 0.052928 -0.004902 -0.005932 5.244050 0.463611 -0.108431 5 C -0.004787 -0.014595 -0.007586 0.463611 5.179401 0.424008 6 C -0.005512 -0.009109 0.088487 -0.108431 0.424008 5.255915 7 H 0.388783 -0.067037 0.004081 0.000421 0.000023 -0.000013 8 H -0.040546 0.406813 -0.040759 0.000227 0.000066 -0.000119 9 H 0.000090 0.000062 0.000102 -0.037240 0.410589 -0.038201 10 H 0.000014 -0.000255 -0.000713 -0.000440 -0.025588 0.385579 11 H 0.000003 0.000076 -0.000435 0.003773 -0.057153 0.383504 12 H 0.395529 -0.042865 -0.000529 -0.000531 0.000046 0.000053 13 H 0.004006 -0.067961 0.385796 0.000016 0.000021 -0.000248 14 H -0.000762 -0.046297 0.395077 0.000113 0.000125 -0.001654 15 H 0.000274 0.000043 -0.000013 0.385591 -0.026867 -0.000442 16 H 0.000396 0.000076 -0.000007 0.383341 -0.053120 0.003427 7 8 9 10 11 12 1 C 0.388783 -0.040546 0.000090 0.000014 0.000003 0.395529 2 C -0.067037 0.406813 0.000062 -0.000255 0.000076 -0.042865 3 C 0.004081 -0.040759 0.000102 -0.000713 -0.000435 -0.000529 4 C 0.000421 0.000227 -0.037240 -0.000440 0.003773 -0.000531 5 C 0.000023 0.000066 0.410589 -0.025588 -0.057153 0.000046 6 C -0.000013 -0.000119 -0.038201 0.385579 0.383504 0.000053 7 H 0.500347 -0.002803 0.000000 -0.000001 0.000000 -0.020753 8 H -0.002803 0.457851 0.000003 0.000197 0.000000 0.001677 9 H 0.000000 0.000003 0.430087 0.001201 -0.002790 0.000034 10 H -0.000001 0.000197 0.001201 0.436109 -0.029757 0.000001 11 H 0.000000 0.000000 -0.002790 -0.029757 0.495052 0.000000 12 H -0.020753 0.001677 0.000034 0.000001 0.000000 0.458056 13 H -0.000174 -0.003340 0.000000 0.000053 -0.000002 -0.000008 14 H 0.000020 0.001933 0.000064 0.000024 0.000025 0.001336 15 H 0.000058 0.000132 0.001229 0.000553 0.000012 0.000008 16 H -0.000002 0.000000 -0.002349 0.000012 -0.000080 0.000021 13 14 15 16 1 C 0.004006 -0.000762 0.000274 0.000396 2 C -0.067961 -0.046297 0.000043 0.000076 3 C 0.385796 0.395077 -0.000013 -0.000007 4 C 0.000016 0.000113 0.385591 0.383341 5 C 0.000021 0.000125 -0.026867 -0.053120 6 C -0.000248 -0.001654 -0.000442 0.003427 7 H -0.000174 0.000020 0.000058 -0.000002 8 H -0.003340 0.001933 0.000132 0.000000 9 H 0.000000 0.000064 0.001229 -0.002349 10 H 0.000053 0.000024 0.000553 0.000012 11 H -0.000002 0.000025 0.000012 -0.000080 12 H -0.000008 0.001336 0.000008 0.000021 13 H 0.513419 -0.026340 0.000000 0.000000 14 H -0.026340 0.474840 0.000002 0.000000 15 H 0.000000 0.000002 0.442401 -0.031013 16 H 0.000000 0.000000 -0.031013 0.494562 Mulliken charges: 1 1 C -0.427708 2 C -0.237129 3 C -0.423699 4 C -0.376596 5 C -0.288195 6 C -0.377243 7 H 0.197050 8 H 0.218668 9 H 0.237120 10 H 0.233011 11 H 0.207771 12 H 0.207926 13 H 0.194761 14 H 0.201494 15 H 0.228033 16 H 0.204736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022732 2 C -0.018461 3 C -0.027444 4 C 0.056172 5 C -0.051075 6 C 0.063540 APT charges: 1 1 C -1.026700 2 C -0.292577 3 C -1.072738 4 C -0.946890 5 C -0.429798 6 C -0.970075 7 H 0.523434 8 H 0.431751 9 H 0.452121 10 H 0.459960 11 H 0.509369 12 H 0.428218 13 H 0.542402 14 H 0.422569 15 H 0.458240 16 H 0.510714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075048 2 C 0.139175 3 C -0.107768 4 C 0.022064 5 C 0.022322 6 C -0.000746 Electronic spatial extent (au): = 716.7610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0514 Y= 0.0272 Z= -0.1873 Tot= 0.1962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9097 YY= -37.5653 ZZ= -35.0874 XY= 0.0314 XZ= 1.1789 YZ= -0.0166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7222 YY= 0.6222 ZZ= 3.1001 XY= 0.0314 XZ= 1.1789 YZ= -0.0166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3744 YYY= 1.0881 ZZZ= 0.4019 XYY= 1.3617 XXY= -0.7472 XXZ= 0.9795 XZZ= -0.4347 YZZ= 0.1706 YYZ= -1.5227 XYZ= -0.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.7667 YYYY= -330.1830 ZZZZ= -90.0533 XXXY= 1.1187 XXXZ= 11.3718 YYYX= 0.3120 YYYZ= -0.4560 ZZZX= 1.3887 ZZZY= 0.2942 XXYY= -138.1465 XXZZ= -103.6119 YYZZ= -66.5188 XXYZ= -0.2083 YYXZ= 1.5084 ZZXY= -0.5806 N-N= 2.125316848744D+02 E-N=-9.627965640816D+02 KE= 2.306656155549D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.741 1.637 87.665 -7.200 -0.144 50.541 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012416261 0.039328488 0.018901496 2 6 0.007182409 -0.048119372 -0.021614471 3 6 -0.001465829 0.022319371 -0.004774546 4 6 0.013845088 -0.038281853 -0.004643496 5 6 0.034209775 0.059805911 -0.002405143 6 6 0.000631141 -0.035706688 0.039268932 7 1 -0.002467702 -0.012236691 -0.021287210 8 1 0.006310613 -0.002870723 0.004233652 9 1 -0.007879794 0.005722219 -0.004843907 10 1 0.007659761 -0.001581985 -0.023718767 11 1 0.001081996 0.002806255 0.002606458 12 1 -0.002886444 0.008196042 -0.000050675 13 1 -0.026467939 -0.004762476 0.004491515 14 1 -0.000465464 0.006154246 -0.004943881 15 1 -0.017080010 -0.000606723 0.017459229 16 1 0.000208661 -0.000166023 0.001320814 ------------------------------------------------------------------- Cartesian Forces: Max 0.059805911 RMS 0.019136324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031862659 RMS 0.010241696 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14615 -0.00492 0.00482 0.00626 0.00909 Eigenvalues --- 0.01402 0.01608 0.01843 0.01971 0.02008 Eigenvalues --- 0.02021 0.02212 0.02384 0.02648 0.02931 Eigenvalues --- 0.02965 0.03710 0.06194 0.06819 0.06988 Eigenvalues --- 0.07297 0.07491 0.07857 0.08315 0.11886 Eigenvalues --- 0.13858 0.14712 0.22136 0.37203 0.38031 Eigenvalues --- 0.38074 0.38303 0.38407 0.38559 0.38698 Eigenvalues --- 0.38763 0.38907 0.39002 0.39059 0.42247 Eigenvalues --- 0.47178 0.543921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A25 A10 D19 1 0.27697 0.26932 -0.25893 -0.25557 0.18934 D1 D16 D2 R13 D20 1 0.18851 0.18585 0.18435 -0.17930 0.16080 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04203 0.04203 -0.00125 0.02008 2 R2 -0.64765 -0.64765 -0.01711 -0.00492 3 R3 0.00171 0.00171 0.00827 0.00482 4 R4 0.00142 0.00142 -0.00264 0.00626 5 R5 -0.04146 -0.04146 -0.00466 0.00909 6 R6 0.00000 0.00000 -0.00578 0.01402 7 R7 0.64879 0.64879 -0.00470 0.01608 8 R8 -0.00171 -0.00171 0.00262 0.01843 9 R9 -0.00142 -0.00142 -0.00259 0.01971 10 R10 -0.03815 -0.03815 -0.01192 -0.14615 11 R11 -0.00142 -0.00142 0.00601 0.02021 12 R12 -0.00171 -0.00171 0.00060 0.02212 13 R13 0.03491 0.03491 -0.00155 0.02384 14 R14 0.00000 0.00000 0.00080 0.02648 15 R15 0.00142 0.00142 -0.00292 0.02931 16 R16 0.00171 0.00171 0.00152 0.02965 17 A1 0.08496 0.08496 -0.00452 0.03710 18 A2 -0.01218 -0.01218 -0.00344 0.06194 19 A3 -0.00668 -0.00668 0.01829 0.06819 20 A4 -0.01628 -0.01628 0.00605 0.06988 21 A5 0.00827 0.00827 -0.00492 0.07297 22 A6 -0.00956 -0.00956 -0.00489 0.07491 23 A7 -0.00407 -0.00407 -0.00012 0.07857 24 A8 -0.00267 -0.00267 0.00518 0.08315 25 A9 0.00673 0.00673 0.00099 0.11886 26 A10 -0.08310 -0.08310 0.00059 0.13858 27 A11 0.02493 0.02493 0.00002 0.14712 28 A12 0.00852 0.00852 0.03089 0.22136 29 A13 0.01360 0.01360 0.00441 0.37203 30 A14 -0.01220 -0.01220 0.00260 0.38031 31 A15 0.01032 0.01032 0.00478 0.38074 32 A16 -0.08483 -0.08483 -0.00320 0.38303 33 A17 0.01087 0.01087 0.00044 0.38407 34 A18 0.02854 0.02854 -0.00651 0.38559 35 A19 0.00343 0.00343 -0.00500 0.38698 36 A20 -0.01063 -0.01063 0.00071 0.38763 37 A21 0.01246 0.01246 -0.00600 0.38907 38 A22 0.00281 0.00281 -0.00411 0.39002 39 A23 -0.00480 -0.00480 0.00126 0.39059 40 A24 0.00191 0.00191 -0.00409 0.42247 41 A25 0.08448 0.08448 0.00117 0.47178 42 A26 -0.01057 -0.01057 0.00471 0.54392 43 A27 -0.02779 -0.02779 0.000001000.00000 44 A28 -0.00423 -0.00423 0.000001000.00000 45 A29 0.00789 0.00789 0.000001000.00000 46 A30 -0.01352 -0.01352 0.000001000.00000 47 D1 0.08324 0.08324 0.000001000.00000 48 D2 0.08383 0.08383 0.000001000.00000 49 D3 0.05259 0.05259 0.000001000.00000 50 D4 0.05318 0.05318 0.000001000.00000 51 D5 -0.01089 -0.01089 0.000001000.00000 52 D6 -0.01030 -0.01030 0.000001000.00000 53 D7 0.00741 0.00741 0.000001000.00000 54 D8 0.03940 0.03940 0.000001000.00000 55 D9 0.08553 0.08553 0.000001000.00000 56 D10 -0.08120 -0.08120 0.000001000.00000 57 D11 -0.04921 -0.04921 0.000001000.00000 58 D12 -0.00308 -0.00308 0.000001000.00000 59 D13 -0.03438 -0.03438 0.000001000.00000 60 D14 -0.00240 -0.00240 0.000001000.00000 61 D15 0.04374 0.04374 0.000001000.00000 62 D16 0.08152 0.08152 0.000001000.00000 63 D17 0.05591 0.05591 0.000001000.00000 64 D18 -0.00867 -0.00867 0.000001000.00000 65 D19 0.08080 0.08080 0.000001000.00000 66 D20 0.05520 0.05520 0.000001000.00000 67 D21 -0.00938 -0.00938 0.000001000.00000 68 D22 0.00315 0.00315 0.000001000.00000 69 D23 0.03924 0.03924 0.000001000.00000 70 D24 0.08422 0.08422 0.000001000.00000 71 D25 -0.08800 -0.08800 0.000001000.00000 72 D26 -0.05191 -0.05191 0.000001000.00000 73 D27 -0.00693 -0.00693 0.000001000.00000 74 D28 -0.03693 -0.03693 0.000001000.00000 75 D29 -0.00084 -0.00084 0.000001000.00000 76 D30 0.04414 0.04414 0.000001000.00000 77 D31 -0.07800 -0.07800 0.000001000.00000 78 D32 -0.07786 -0.07786 0.000001000.00000 79 D33 0.01672 0.01672 0.000001000.00000 80 D34 0.01687 0.01687 0.000001000.00000 81 D35 -0.05795 -0.05795 0.000001000.00000 82 D36 -0.05780 -0.05780 0.000001000.00000 83 D37 -0.07480 -0.07480 0.000001000.00000 84 D38 0.01698 0.01698 0.000001000.00000 85 D39 -0.05723 -0.05723 0.000001000.00000 86 D40 -0.07592 -0.07592 0.000001000.00000 87 D41 0.01586 0.01586 0.000001000.00000 88 D42 -0.05835 -0.05835 0.000001000.00000 RFO step: Lambda0=2.015493399D-02 Lambda=-2.70587786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.04205884 RMS(Int)= 0.00183802 Iteration 2 RMS(Cart)= 0.00258627 RMS(Int)= 0.00013700 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00013700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63066 -0.00770 0.00000 0.01180 0.01196 2.64262 R2 7.11805 -0.02615 0.00000 -0.21758 -0.21770 6.90034 R3 2.03988 -0.00169 0.00000 0.00041 0.00041 2.04029 R4 2.04035 -0.00839 0.00000 0.00034 0.00034 2.04069 R5 2.63421 0.01615 0.00000 -0.01163 -0.01148 2.62273 R6 2.03512 -0.00258 0.00000 0.00003 0.00003 2.03514 R7 7.08725 -0.02732 0.00000 0.19630 0.19620 7.28344 R8 2.03986 0.00040 0.00000 -0.00062 -0.00062 2.03924 R9 2.04035 -0.00643 0.00000 -0.00062 -0.00062 2.03972 R10 2.63234 -0.01406 0.00000 -0.01385 -0.01369 2.61864 R11 2.04035 -0.00813 0.00000 -0.00059 -0.00059 2.03976 R12 2.03988 -0.00085 0.00000 -0.00066 -0.00066 2.03921 R13 2.63559 0.00689 0.00000 0.01299 0.01314 2.64873 R14 2.03512 -0.00484 0.00000 -0.00001 -0.00001 2.03511 R15 2.04035 -0.00900 0.00000 0.00024 0.00024 2.04059 R16 2.03986 -0.00070 0.00000 0.00040 0.00040 2.04025 A1 0.88922 -0.01317 0.00000 0.02434 0.02467 0.91389 A2 1.91551 0.01818 0.00000 -0.00140 -0.00138 1.91412 A3 2.15901 -0.00738 0.00000 -0.00268 -0.00294 2.15607 A4 2.32796 0.00621 0.00000 -0.00410 -0.00435 2.32362 A5 1.77246 -0.00205 0.00000 0.00204 0.00213 1.77459 A6 2.10567 -0.00568 0.00000 -0.00370 -0.00371 2.10196 A7 2.14130 0.03008 0.00000 -0.00006 0.00003 2.14133 A8 2.07266 -0.01537 0.00000 -0.00124 -0.00128 2.07138 A9 2.06896 -0.01474 0.00000 0.00126 0.00122 2.07018 A10 0.96779 -0.00478 0.00000 -0.02463 -0.02429 0.94350 A11 1.90380 0.01123 0.00000 0.00759 0.00751 1.91130 A12 2.13439 -0.00724 0.00000 0.00241 0.00213 2.13653 A13 2.48450 -0.00028 0.00000 0.00368 0.00350 2.48800 A14 1.73384 -0.00260 0.00000 -0.00436 -0.00426 1.72958 A15 2.02825 0.00085 0.00000 0.00386 0.00384 2.03209 A16 1.01280 -0.01709 0.00000 -0.03060 -0.03023 0.98257 A17 1.71424 -0.00350 0.00000 0.00347 0.00345 1.71769 A18 2.19914 0.00854 0.00000 0.01140 0.01101 2.21016 A19 2.34243 -0.01848 0.00000 -0.00113 -0.00139 2.34105 A20 2.02532 0.01242 0.00000 -0.00174 -0.00161 2.02371 A21 1.91176 0.00656 0.00000 0.00461 0.00453 1.91629 A22 2.11635 0.03186 0.00000 0.00207 0.00230 2.11866 A23 2.06896 -0.01505 0.00000 -0.00170 -0.00180 2.06716 A24 2.06844 -0.01599 0.00000 -0.00039 -0.00049 2.06795 A25 1.08456 -0.00935 0.00000 0.02811 0.02840 1.11296 A26 1.69409 -0.00499 0.00000 -0.00408 -0.00401 1.69008 A27 2.21588 0.00567 0.00000 -0.00820 -0.00851 2.20736 A28 2.35805 -0.01820 0.00000 -0.00292 -0.00316 2.35489 A29 1.98849 0.01195 0.00000 0.00266 0.00272 1.99121 A30 1.92364 0.00645 0.00000 -0.00326 -0.00334 1.92029 D1 1.22880 -0.00685 0.00000 0.02263 0.02268 1.25148 D2 -1.88773 -0.00494 0.00000 0.02425 0.02421 -1.86351 D3 -2.77801 -0.00965 0.00000 0.01301 0.01318 -2.76483 D4 0.38865 -0.00775 0.00000 0.01463 0.01472 0.40336 D5 -0.10882 0.00060 0.00000 -0.00458 -0.00457 -0.11339 D6 3.05784 0.00250 0.00000 -0.00296 -0.00304 3.05480 D7 3.10436 -0.00237 0.00000 0.00151 0.00155 3.10591 D8 0.69764 0.01248 0.00000 0.01361 0.01352 0.71116 D9 -1.43061 0.00480 0.00000 0.02713 0.02708 -1.40353 D10 1.70236 -0.01256 0.00000 -0.02684 -0.02680 1.67556 D11 -0.70436 0.00229 0.00000 -0.01475 -0.01483 -0.71919 D12 -2.83261 -0.00538 0.00000 -0.00122 -0.00127 -2.83388 D13 -1.00950 -0.00638 0.00000 -0.01120 -0.01104 -1.02054 D14 2.86697 0.00847 0.00000 0.00090 0.00092 2.86789 D15 0.73872 0.00080 0.00000 0.01442 0.01448 0.75321 D16 -1.26477 0.00156 0.00000 0.02674 0.02664 -1.23813 D17 2.55449 0.00796 0.00000 0.01972 0.01956 2.57405 D18 0.10260 0.00008 0.00000 -0.00097 -0.00099 0.10162 D19 1.85181 -0.00035 0.00000 0.02508 0.02507 1.87688 D20 -0.61212 0.00605 0.00000 0.01806 0.01799 -0.59413 D21 -3.06400 -0.00183 0.00000 -0.00263 -0.00256 -3.06656 D22 -3.08079 -0.00229 0.00000 -0.00003 -0.00010 -3.08089 D23 -0.67637 -0.01499 0.00000 0.01032 0.01044 -0.66593 D24 1.44429 -0.00398 0.00000 0.02696 0.02701 1.47130 D25 -1.75525 0.01253 0.00000 -0.02630 -0.02636 -1.78162 D26 0.64916 -0.00017 0.00000 -0.01595 -0.01582 0.63334 D27 2.76982 0.01084 0.00000 0.00069 0.00075 2.77057 D28 1.05631 0.00363 0.00000 -0.01230 -0.01249 1.04382 D29 -2.82246 -0.00906 0.00000 -0.00195 -0.00194 -2.82440 D30 -0.70180 0.00195 0.00000 0.01469 0.01462 -0.68717 D31 1.03429 -0.00637 0.00000 -0.02753 -0.02748 1.00681 D32 -1.84520 -0.00734 0.00000 -0.02738 -0.02740 -1.87260 D33 -0.15522 0.00233 0.00000 0.00491 0.00489 -0.15033 D34 -3.03471 0.00136 0.00000 0.00506 0.00496 -3.02975 D35 3.09009 -0.00551 0.00000 -0.01991 -0.01973 3.07037 D36 0.21061 -0.00648 0.00000 -0.01977 -0.01966 0.19095 D37 -1.05650 0.00304 0.00000 -0.02393 -0.02394 -1.08044 D38 0.17435 -0.00041 0.00000 0.00704 0.00701 0.18136 D39 3.12132 0.00262 0.00000 -0.01928 -0.01945 3.10187 D40 1.82307 0.00415 0.00000 -0.02427 -0.02420 1.79886 D41 3.05392 0.00070 0.00000 0.00670 0.00674 3.06066 D42 -0.28231 0.00373 0.00000 -0.01962 -0.01971 -0.30202 Item Value Threshold Converged? Maximum Force 0.031863 0.000450 NO RMS Force 0.010242 0.000300 NO Maximum Displacement 0.130553 0.001800 NO RMS Displacement 0.043725 0.001200 NO Predicted change in Energy= 1.210361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813426 -0.185017 -0.200948 2 6 0 1.138671 0.466688 0.836138 3 6 0 0.410965 -0.214814 1.801660 4 6 0 -0.573829 0.197014 -1.901810 5 6 0 -1.370076 -0.435035 -0.960139 6 6 0 -1.792462 0.226565 0.201107 7 1 0 2.590965 0.456259 -0.588106 8 1 0 1.164685 1.542664 0.873866 9 1 0 -1.461690 -1.507226 -1.002544 10 1 0 -1.767197 1.248727 0.548363 11 1 0 -2.439129 -0.362881 0.833587 12 1 0 1.904319 -1.258759 -0.271475 13 1 0 0.466087 0.318881 2.737946 14 1 0 0.397908 -1.292370 1.862917 15 1 0 -0.238765 1.213423 -2.042300 16 1 0 -0.243650 -0.414075 -2.727655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398414 0.000000 3 C 2.445041 1.387888 0.000000 4 C 2.955988 3.240639 3.854233 0.000000 5 C 3.282311 3.214581 3.293651 1.385727 0.000000 6 C 3.651503 3.008732 2.758927 2.430679 1.401648 7 H 1.079672 2.034143 3.303592 3.436415 4.077089 8 H 2.135643 1.076951 2.125470 3.540845 3.701335 9 H 3.621765 3.746861 3.611195 2.121653 1.076933 10 H 3.929115 3.022990 2.908108 2.921228 2.295286 11 H 4.380197 3.672717 3.013656 3.357860 2.089386 12 H 1.079888 2.188651 2.760039 3.304313 3.445931 13 H 3.272053 2.022644 1.079120 4.756428 4.197108 14 H 2.736688 2.167323 1.079374 4.163617 3.439540 15 H 3.091553 3.277247 4.151871 1.079395 2.273401 16 H 3.266233 3.922649 4.580711 1.079105 2.096041 6 7 8 9 10 6 C 0.000000 7 H 4.459826 0.000000 8 H 3.305970 2.313420 0.000000 9 H 2.136403 4.522283 4.440787 0.000000 10 H 1.079833 4.573088 2.964503 3.177094 0.000000 11 H 1.079656 5.290940 4.076788 2.374087 1.769217 12 H 4.011946 1.874307 3.115580 3.453435 4.521023 13 H 3.397810 3.949253 2.336766 4.587184 3.262889 14 H 3.141098 3.724878 3.098965 3.422738 3.587883 15 H 2.901851 3.270374 3.253013 3.158887 3.008136 16 H 3.374446 3.656527 4.333957 2.377942 3.977235 11 12 13 14 15 11 H 0.000000 12 H 4.570481 0.000000 13 H 3.540009 3.689725 0.000000 14 H 3.157886 2.612668 1.834789 0.000000 15 H 3.949312 3.720257 4.914038 4.683489 0.000000 16 H 4.183921 3.370472 5.560012 4.717664 1.765923 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 -1.299885 1.326290 0.237172 2 6 0 -1.468189 0.103756 -0.420587 3 6 0 -1.514191 -1.109295 0.252188 4 6 0 1.610639 1.095884 -0.225031 5 6 0 1.631099 -0.142583 0.396274 6 6 0 1.189556 -1.297734 -0.263485 7 1 0 -1.662980 2.128286 -0.387853 8 1 0 -1.541216 0.100679 -1.495055 9 1 0 1.757228 -0.178094 1.465206 10 1 0 0.919434 -1.538709 -1.280838 11 1 0 1.293314 -2.202912 0.315776 12 1 0 -1.295273 1.429702 1.312087 13 1 0 -2.172966 -1.786119 -0.269754 14 1 0 -1.514710 -1.173675 1.329640 15 1 0 1.417376 1.427557 -1.233860 16 1 0 1.905626 1.935374 0.385467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445883 2.5593968 1.8430467 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 212.6980438369 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= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998739 -0.001231 -0.000254 0.050182 Ang= -5.75 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=4723473. 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) = -231.528718386 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0037 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 -0.011216042 0.040956549 0.021129987 2 6 0.012198125 -0.047899724 -0.028387259 3 6 -0.002598807 0.020069992 -0.005797267 4 6 0.018631973 -0.035888369 -0.004523630 5 6 0.028541959 0.058810586 0.006556564 6 6 -0.002357722 -0.037047446 0.035504867 7 1 -0.003064315 -0.011927500 -0.020685119 8 1 0.006549460 -0.002872417 0.003955926 9 1 -0.008313531 0.005645010 -0.004025371 10 1 0.007174767 -0.001658092 -0.023925721 11 1 0.001185164 0.002502419 0.001895838 12 1 -0.002962788 0.008179535 0.000161876 13 1 -0.026918583 -0.004713779 0.004784935 14 1 -0.000545427 0.006100395 -0.004676798 15 1 -0.016477567 -0.000528176 0.017424168 16 1 0.000173337 0.000271016 0.000607004 ------------------------------------------------------------------- Cartesian Forces: Max 0.058810586 RMS 0.019058347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031365865 RMS 0.010122626 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 --- -0.14593 -0.00478 0.00483 0.00626 0.00908 Eigenvalues --- 0.01403 0.01608 0.01843 0.01971 0.01999 Eigenvalues --- 0.02021 0.02212 0.02384 0.02649 0.02933 Eigenvalues --- 0.02963 0.03710 0.06192 0.06816 0.06987 Eigenvalues --- 0.07296 0.07487 0.07855 0.08313 0.11884 Eigenvalues --- 0.13858 0.14712 0.22094 0.37201 0.38031 Eigenvalues --- 0.38074 0.38303 0.38406 0.38559 0.38698 Eigenvalues --- 0.38762 0.38907 0.39002 0.39058 0.42248 Eigenvalues --- 0.47153 0.543911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A25 A10 D19 1 0.27720 0.26800 -0.25889 -0.25610 0.19110 D16 D1 D2 R13 D31 1 0.18947 0.18431 0.18197 -0.17972 0.16324 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04189 -0.04189 0.00798 0.01999 2 R2 -0.64816 0.64816 -0.01686 -0.00478 3 R3 0.00171 -0.00171 0.00825 0.00483 4 R4 0.00142 -0.00142 -0.00261 0.00626 5 R5 -0.04143 0.04143 -0.00460 0.00908 6 R6 0.00000 0.00000 -0.00595 0.01403 7 R7 0.64785 -0.64785 -0.00481 0.01608 8 R8 -0.00171 0.00171 0.00250 0.01843 9 R9 -0.00142 0.00142 -0.00247 0.01971 10 R10 -0.03830 0.03830 -0.01006 -0.14593 11 R11 -0.00142 0.00142 0.00600 0.02021 12 R12 -0.00171 0.00171 0.00072 0.02212 13 R13 0.03443 -0.03443 -0.00160 0.02384 14 R14 0.00000 0.00000 -0.00056 0.02649 15 R15 0.00142 -0.00142 -0.00315 0.02933 16 R16 0.00171 -0.00171 0.00147 0.02963 17 A1 0.08874 -0.08874 0.00430 0.03710 18 A2 -0.01122 0.01122 -0.00357 0.06192 19 A3 -0.00749 0.00749 0.01801 0.06816 20 A4 -0.01701 0.01701 0.00631 0.06987 21 A5 0.00849 -0.00849 -0.00501 0.07296 22 A6 -0.01125 0.01125 -0.00494 0.07487 23 A7 -0.00739 0.00739 -0.00007 0.07855 24 A8 -0.00099 0.00099 0.00501 0.08313 25 A9 0.00838 -0.00838 0.00116 0.11884 26 A10 -0.08069 0.08069 0.00034 0.13858 27 A11 0.02528 -0.02528 -0.00039 0.14712 28 A12 0.00818 -0.00818 0.03031 0.22094 29 A13 0.01126 -0.01126 0.00278 0.37201 30 A14 -0.01128 0.01128 0.00235 0.38031 31 A15 0.00993 -0.00993 0.00504 0.38074 32 A16 -0.08224 0.08224 -0.00282 0.38303 33 A17 0.01079 -0.01079 0.00068 0.38406 34 A18 0.02891 -0.02891 -0.00620 0.38559 35 A19 0.00057 -0.00057 -0.00388 0.38698 36 A20 -0.01072 0.01072 -0.00044 0.38762 37 A21 0.01381 -0.01381 -0.00608 0.38907 38 A22 0.00054 -0.00054 -0.00410 0.39002 39 A23 -0.00317 0.00317 -0.00011 0.39058 40 A24 0.00342 -0.00342 -0.00854 0.42248 41 A25 0.08572 -0.08572 0.00119 0.47153 42 A26 -0.00954 0.00954 0.00384 0.54391 43 A27 -0.02771 0.02771 0.000001000.00000 44 A28 -0.00732 0.00732 0.000001000.00000 45 A29 0.00775 -0.00775 0.000001000.00000 46 A30 -0.01247 0.01247 0.000001000.00000 47 D1 0.08437 -0.08437 0.000001000.00000 48 D2 0.08412 -0.08412 0.000001000.00000 49 D3 0.05476 -0.05476 0.000001000.00000 50 D4 0.05451 -0.05451 0.000001000.00000 51 D5 -0.00981 0.00981 0.000001000.00000 52 D6 -0.01006 0.01006 0.000001000.00000 53 D7 0.00780 -0.00780 0.000001000.00000 54 D8 0.04119 -0.04119 0.000001000.00000 55 D9 0.08354 -0.08354 0.000001000.00000 56 D10 -0.08287 0.08287 0.000001000.00000 57 D11 -0.04948 0.04948 0.000001000.00000 58 D12 -0.00713 0.00713 0.000001000.00000 59 D13 -0.03196 0.03196 0.000001000.00000 60 D14 0.00142 -0.00142 0.000001000.00000 61 D15 0.04377 -0.04377 0.000001000.00000 62 D16 0.08085 -0.08085 0.000001000.00000 63 D17 0.05687 -0.05687 0.000001000.00000 64 D18 -0.00960 0.00960 0.000001000.00000 65 D19 0.08096 -0.08096 0.000001000.00000 66 D20 0.05698 -0.05698 0.000001000.00000 67 D21 -0.00949 0.00949 0.000001000.00000 68 D22 0.00225 -0.00225 0.000001000.00000 69 D23 0.03735 -0.03735 0.000001000.00000 70 D24 0.08601 -0.08601 0.000001000.00000 71 D25 -0.08572 0.08572 0.000001000.00000 72 D26 -0.05061 0.05061 0.000001000.00000 73 D27 -0.00195 0.00195 0.000001000.00000 74 D28 -0.04020 0.04020 0.000001000.00000 75 D29 -0.00510 0.00510 0.000001000.00000 76 D30 0.04357 -0.04357 0.000001000.00000 77 D31 -0.07424 0.07424 0.000001000.00000 78 D32 -0.07821 0.07821 0.000001000.00000 79 D33 0.01811 -0.01811 0.000001000.00000 80 D34 0.01414 -0.01414 0.000001000.00000 81 D35 -0.04970 0.04970 0.000001000.00000 82 D36 -0.05367 0.05367 0.000001000.00000 83 D37 -0.07864 0.07864 0.000001000.00000 84 D38 0.01505 -0.01505 0.000001000.00000 85 D39 -0.06437 0.06437 0.000001000.00000 86 D40 -0.07563 0.07563 0.000001000.00000 87 D41 0.01806 -0.01806 0.000001000.00000 88 D42 -0.06136 0.06136 0.000001000.00000 RFO step: Lambda0=2.278624779D-02 Lambda=-2.69126365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.106 Iteration 1 RMS(Cart)= 0.04040758 RMS(Int)= 0.00566854 Iteration 2 RMS(Cart)= 0.00849027 RMS(Int)= 0.00019704 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00019688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64262 -0.01296 0.00000 0.00352 0.00362 2.64624 R2 6.90034 -0.02246 0.00000 -0.25514 -0.25528 6.64506 R3 2.04029 -0.00187 0.00000 -0.00022 -0.00022 2.04007 R4 2.04069 -0.00839 0.00000 -0.00018 -0.00018 2.04051 R5 2.62273 0.01927 0.00000 -0.00352 -0.00336 2.61937 R6 2.03514 -0.00257 0.00000 0.00012 0.00012 2.03527 R7 7.28344 -0.02996 0.00000 0.13949 0.13944 7.42288 R8 2.03924 0.00045 0.00000 -0.00089 -0.00089 2.03835 R9 2.03972 -0.00635 0.00000 -0.00133 -0.00133 2.03839 R10 2.61864 -0.00719 0.00000 -0.01976 -0.01960 2.59905 R11 2.03976 -0.00788 0.00000 -0.00115 -0.00115 2.03861 R12 2.03921 -0.00056 0.00000 -0.00111 -0.00111 2.03810 R13 2.64873 0.00142 0.00000 0.01971 0.01979 2.66852 R14 2.03511 -0.00475 0.00000 -0.00005 -0.00005 2.03506 R15 2.04059 -0.00910 0.00000 -0.00069 -0.00069 2.03990 R16 2.04025 -0.00097 0.00000 -0.00030 -0.00030 2.03996 A1 0.91389 -0.01210 0.00000 0.01220 0.01243 0.92631 A2 1.91412 0.01747 0.00000 0.00985 0.00986 1.92399 A3 2.15607 -0.00715 0.00000 -0.00494 -0.00508 2.15099 A4 2.32362 0.00659 0.00000 0.00085 0.00062 2.32424 A5 1.77459 -0.00300 0.00000 -0.00097 -0.00095 1.77363 A6 2.10196 -0.00520 0.00000 -0.00680 -0.00677 2.09519 A7 2.14133 0.02931 0.00000 0.00376 0.00348 2.14481 A8 2.07138 -0.01509 0.00000 -0.00194 -0.00181 2.06957 A9 2.07018 -0.01426 0.00000 -0.00199 -0.00186 2.06832 A10 0.94350 -0.00538 0.00000 -0.01413 -0.01374 0.92975 A11 1.91130 0.01137 0.00000 0.00532 0.00509 1.91639 A12 2.13653 -0.00720 0.00000 0.00093 0.00076 2.13729 A13 2.48800 -0.00077 0.00000 0.00006 -0.00003 2.48798 A14 1.72958 -0.00181 0.00000 -0.00598 -0.00597 1.72361 A15 2.03209 0.00064 0.00000 0.00614 0.00617 2.03826 A16 0.98257 -0.01587 0.00000 -0.04377 -0.04333 0.93924 A17 1.71769 -0.00333 0.00000 0.00317 0.00288 1.72057 A18 2.21016 0.00715 0.00000 0.02077 0.02027 2.23043 A19 2.34105 -0.01840 0.00000 -0.01185 -0.01225 2.32879 A20 2.02371 0.01225 0.00000 0.00567 0.00605 2.02976 A21 1.91629 0.00648 0.00000 0.00756 0.00735 1.92364 A22 2.11866 0.03137 0.00000 0.00673 0.00723 2.12589 A23 2.06716 -0.01468 0.00000 -0.00201 -0.00225 2.06491 A24 2.06795 -0.01582 0.00000 -0.00437 -0.00463 2.06332 A25 1.11296 -0.01037 0.00000 0.03191 0.03200 1.14495 A26 1.69008 -0.00500 0.00000 -0.00625 -0.00584 1.68424 A27 2.20736 0.00712 0.00000 -0.00430 -0.00455 2.20282 A28 2.35489 -0.01805 0.00000 -0.01077 -0.01109 2.34380 A29 1.99121 0.01201 0.00000 0.00313 0.00309 1.99429 A30 1.92029 0.00634 0.00000 0.00161 0.00141 1.92170 D1 1.25148 -0.00802 0.00000 0.00431 0.00445 1.25593 D2 -1.86351 -0.00601 0.00000 0.01194 0.01195 -1.85157 D3 -2.76483 -0.00979 0.00000 -0.00373 -0.00353 -2.76836 D4 0.40336 -0.00779 0.00000 0.00390 0.00397 0.40733 D5 -0.11339 0.00005 0.00000 -0.00902 -0.00900 -0.12239 D6 3.05480 0.00205 0.00000 -0.00139 -0.00150 3.05330 D7 3.10591 -0.00210 0.00000 -0.00179 -0.00152 3.10439 D8 0.71116 0.01236 0.00000 0.01844 0.01856 0.72972 D9 -1.40353 0.00414 0.00000 0.02461 0.02468 -1.37885 D10 1.67556 -0.01207 0.00000 -0.03010 -0.03002 1.64554 D11 -0.71919 0.00239 0.00000 -0.00986 -0.00994 -0.72913 D12 -2.83388 -0.00583 0.00000 -0.00369 -0.00381 -2.83770 D13 -1.02054 -0.00577 0.00000 -0.01062 -0.01044 -1.03098 D14 2.86789 0.00869 0.00000 0.00961 0.00964 2.87753 D15 0.75321 0.00047 0.00000 0.01579 0.01576 0.76897 D16 -1.23813 0.00060 0.00000 0.02823 0.02801 -1.21012 D17 2.57405 0.00793 0.00000 0.02713 0.02692 2.60097 D18 0.10162 -0.00009 0.00000 0.00689 0.00689 0.10851 D19 1.87688 -0.00141 0.00000 0.02061 0.02052 1.89740 D20 -0.59413 0.00592 0.00000 0.01950 0.01943 -0.57470 D21 -3.06656 -0.00210 0.00000 -0.00073 -0.00060 -3.06716 D22 -3.08089 -0.00209 0.00000 -0.00536 -0.00581 -3.08670 D23 -0.66593 -0.01508 0.00000 -0.00048 -0.00036 -0.66629 D24 1.47130 -0.00458 0.00000 0.02669 0.02673 1.49803 D25 -1.78162 0.01300 0.00000 -0.01686 -0.01714 -1.79875 D26 0.63334 0.00001 0.00000 -0.01197 -0.01169 0.62166 D27 2.77057 0.01051 0.00000 0.01519 0.01541 2.78598 D28 1.04382 0.00410 0.00000 -0.01522 -0.01565 1.02817 D29 -2.82440 -0.00890 0.00000 -0.01034 -0.01020 -2.83461 D30 -0.68717 0.00160 0.00000 0.01683 0.01689 -0.67028 D31 1.00681 -0.00377 0.00000 -0.03638 -0.03642 0.97038 D32 -1.87260 -0.00498 0.00000 -0.03718 -0.03721 -1.90982 D33 -0.15033 0.00247 0.00000 0.00340 0.00319 -0.14715 D34 -3.02975 0.00126 0.00000 0.00260 0.00240 -3.02735 D35 3.07037 -0.00422 0.00000 -0.02241 -0.02230 3.04807 D36 0.19095 -0.00543 0.00000 -0.02320 -0.02308 0.16787 D37 -1.08044 0.00508 0.00000 -0.02396 -0.02376 -1.10419 D38 0.18136 -0.00054 0.00000 0.01320 0.01305 0.19441 D39 3.10187 0.00307 0.00000 -0.02542 -0.02550 3.07638 D40 1.79886 0.00646 0.00000 -0.02282 -0.02263 1.77624 D41 3.06066 0.00085 0.00000 0.01434 0.01418 3.07484 D42 -0.30202 0.00446 0.00000 -0.02428 -0.02436 -0.32638 Item Value Threshold Converged? Maximum Force 0.031366 0.000450 NO RMS Force 0.010123 0.000300 NO Maximum Displacement 0.177360 0.001800 NO RMS Displacement 0.046806 0.001200 NO Predicted change in Energy=-3.466505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761741 -0.178907 -0.195363 2 6 0 1.108140 0.466647 0.861513 3 6 0 0.393535 -0.215712 1.833636 4 6 0 -0.585702 0.193727 -1.948267 5 6 0 -1.332882 -0.434502 -0.979426 6 6 0 -1.707777 0.221704 0.213440 7 1 0 2.536044 0.455889 -0.599016 8 1 0 1.136034 1.542454 0.904253 9 1 0 -1.427168 -1.506421 -1.022193 10 1 0 -1.673342 1.245704 0.553277 11 1 0 -2.345460 -0.362449 0.859537 12 1 0 1.849487 -1.252567 -0.269583 13 1 0 0.443798 0.320684 2.768107 14 1 0 0.377928 -1.292708 1.891615 15 1 0 -0.260203 1.212499 -2.089443 16 1 0 -0.273945 -0.415997 -2.781481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400329 0.000000 3 C 2.447484 1.386109 0.000000 4 C 2.953306 3.292181 3.928020 0.000000 5 C 3.202620 3.187431 3.307824 1.375356 0.000000 6 C 3.516413 2.899894 2.689215 2.435737 1.412120 7 H 1.079558 2.042589 3.310467 3.410939 3.988245 8 H 2.136293 1.077017 2.122782 3.594484 3.681325 9 H 3.551772 3.724129 3.624452 2.110967 1.076907 10 H 3.793385 2.904923 2.836730 2.923583 2.299605 11 H 4.244479 3.551726 2.910755 3.360037 2.100545 12 H 1.079794 2.187389 2.760144 3.292399 3.361634 13 H 3.281572 2.024291 1.078648 4.829096 4.215554 14 H 2.740614 2.165559 1.078668 4.228801 3.450545 15 H 3.100291 3.337185 4.225839 1.078785 2.257298 16 H 3.299733 3.995075 4.667435 1.078517 2.090237 6 7 8 9 10 6 C 0.000000 7 H 4.327232 0.000000 8 H 3.210742 2.323891 0.000000 9 H 2.142883 4.442611 4.424573 0.000000 10 H 1.079467 4.435145 2.846724 3.180707 0.000000 11 H 1.079498 5.160052 3.968811 2.385967 1.769659 12 H 3.880839 1.870484 3.114330 3.371548 4.396451 13 H 3.341466 3.966521 2.333637 4.604911 3.200534 14 H 3.075691 3.730723 3.096409 3.434286 3.527377 15 H 2.894895 3.257733 3.319724 3.145371 2.997004 16 H 3.381137 3.663247 4.405475 2.369397 3.979970 11 12 13 14 15 11 H 0.000000 12 H 4.434502 0.000000 13 H 3.448082 3.698464 0.000000 14 H 3.057353 2.614933 1.837283 0.000000 15 H 3.940209 3.720112 4.988661 4.746798 0.000000 16 H 4.189398 3.393884 5.644092 4.799102 1.769492 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 -1.125620 1.408489 0.238996 2 6 0 -1.446726 0.213554 -0.416704 3 6 0 -1.626914 -0.987072 0.252122 4 6 0 1.755534 0.952730 -0.222797 5 6 0 1.598848 -0.268109 0.390883 6 6 0 0.985839 -1.357801 -0.265527 7 1 0 -1.393328 2.255022 -0.375138 8 1 0 -1.527309 0.220792 -1.490677 9 1 0 1.725572 -0.322873 1.458905 10 1 0 0.689109 -1.553728 -1.284749 11 1 0 0.983109 -2.274523 0.304500 12 1 0 -1.103048 1.506139 1.314129 13 1 0 -2.347276 -1.593743 -0.273722 14 1 0 -1.627083 -1.055706 1.328604 15 1 0 1.601226 1.300622 -1.232222 16 1 0 2.153268 1.747258 0.388540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5162377 2.5878469 1.8685678 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 213.5834582895 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= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998820 -0.001840 -0.001084 0.048510 Ang= -5.57 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=4723503. 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) = -231.532061482 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0037 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 -0.008061158 0.041002802 0.025377832 2 6 0.019126648 -0.046302174 -0.035864454 3 6 -0.006811749 0.018355324 -0.009181247 4 6 0.020152463 -0.031446480 -0.004222325 5 6 0.023787851 0.054839412 0.013429409 6 6 -0.003027432 -0.037456286 0.034366625 7 1 -0.003885410 -0.010947156 -0.019412405 8 1 0.006465033 -0.002804548 0.003779369 9 1 -0.008560474 0.005351947 -0.003002890 10 1 0.005569377 -0.001615637 -0.023804491 11 1 0.000384917 0.002592148 0.000778893 12 1 -0.003066126 0.007796992 0.000061759 13 1 -0.026769086 -0.004957937 0.004901815 14 1 -0.000152010 0.005806639 -0.004166076 15 1 -0.015008143 -0.000565302 0.016888753 16 1 -0.000144701 0.000350255 0.000069434 ------------------------------------------------------------------- Cartesian Forces: Max 0.054839412 RMS 0.018877509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032836405 RMS 0.010005768 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14475 -0.00306 0.00491 0.00630 0.00906 Eigenvalues --- 0.01400 0.01606 0.01847 0.01971 0.02021 Eigenvalues --- 0.02046 0.02212 0.02385 0.02657 0.02946 Eigenvalues --- 0.02960 0.03737 0.06184 0.06810 0.06980 Eigenvalues --- 0.07293 0.07476 0.07851 0.08309 0.11879 Eigenvalues --- 0.13857 0.14712 0.22014 0.37199 0.38032 Eigenvalues --- 0.38074 0.38303 0.38406 0.38559 0.38697 Eigenvalues --- 0.38762 0.38904 0.39002 0.39057 0.42256 Eigenvalues --- 0.47077 0.544631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A25 A10 D16 1 0.27546 0.26362 -0.26107 -0.25874 0.19320 D19 R13 D1 D2 D31 1 0.19229 -0.18132 0.17800 0.17799 0.16429 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04210 0.04210 -0.01578 0.02046 2 R2 -0.64687 -0.64687 -0.01575 -0.00306 3 R3 0.00173 0.00173 0.00868 0.00491 4 R4 0.00143 0.00143 -0.00314 0.00630 5 R5 -0.04090 -0.04090 -0.00446 0.00906 6 R6 0.00000 0.00000 -0.00603 0.01400 7 R7 0.64801 0.64801 -0.00481 0.01606 8 R8 -0.00169 -0.00169 0.00233 0.01847 9 R9 -0.00139 -0.00139 -0.00227 0.01971 10 R10 -0.03838 -0.03838 0.00604 0.02021 11 R11 -0.00139 -0.00139 -0.01085 -0.14475 12 R12 -0.00169 -0.00169 0.00078 0.02212 13 R13 0.03322 0.03322 -0.00151 0.02385 14 R14 0.00000 0.00000 -0.00051 0.02657 15 R15 0.00145 0.00145 -0.00351 0.02946 16 R16 0.00173 0.00173 0.00063 0.02960 17 A1 0.09262 0.09262 0.00389 0.03737 18 A2 -0.01063 -0.01063 -0.00363 0.06184 19 A3 -0.00772 -0.00772 0.01739 0.06810 20 A4 -0.01809 -0.01809 0.00582 0.06980 21 A5 0.00847 0.00847 -0.00478 0.07293 22 A6 -0.01252 -0.01252 -0.00461 0.07476 23 A7 -0.01139 -0.01139 0.00000 0.07851 24 A8 0.00118 0.00118 0.00466 0.08309 25 A9 0.01024 0.01024 0.00125 0.11879 26 A10 -0.07819 -0.07819 0.00011 0.13857 27 A11 0.02487 0.02487 -0.00081 0.14712 28 A12 0.00810 0.00810 0.02862 0.22014 29 A13 0.00968 0.00968 0.00117 0.37199 30 A14 -0.01076 -0.01076 0.00197 0.38032 31 A15 0.00982 0.00982 0.00510 0.38074 32 A16 -0.07914 -0.07914 -0.00239 0.38303 33 A17 0.00987 0.00987 0.00089 0.38406 34 A18 0.02896 0.02896 -0.00565 0.38559 35 A19 -0.00219 -0.00219 -0.00269 0.38697 36 A20 -0.01027 -0.01027 -0.00149 0.38762 37 A21 0.01472 0.01472 -0.00592 0.38904 38 A22 -0.00090 -0.00090 -0.00395 0.39002 39 A23 -0.00184 -0.00184 -0.00140 0.39057 40 A24 0.00437 0.00437 -0.01250 0.42256 41 A25 0.08638 0.08638 0.00133 0.47077 42 A26 -0.00714 -0.00714 0.00237 0.54463 43 A27 -0.02785 -0.02785 0.000001000.00000 44 A28 -0.01022 -0.01022 0.000001000.00000 45 A29 0.00704 0.00704 0.000001000.00000 46 A30 -0.01192 -0.01192 0.000001000.00000 47 D1 0.08624 0.08624 0.000001000.00000 48 D2 0.08489 0.08489 0.000001000.00000 49 D3 0.05756 0.05756 0.000001000.00000 50 D4 0.05621 0.05621 0.000001000.00000 51 D5 -0.00872 -0.00872 0.000001000.00000 52 D6 -0.01007 -0.01007 0.000001000.00000 53 D7 0.00945 0.00945 0.000001000.00000 54 D8 0.04376 0.04376 0.000001000.00000 55 D9 0.08245 0.08245 0.000001000.00000 56 D10 -0.08418 -0.08418 0.000001000.00000 57 D11 -0.04987 -0.04987 0.000001000.00000 58 D12 -0.01118 -0.01118 0.000001000.00000 59 D13 -0.02943 -0.02943 0.000001000.00000 60 D14 0.00488 0.00488 0.000001000.00000 61 D15 0.04357 0.04357 0.000001000.00000 62 D16 0.07972 0.07972 0.000001000.00000 63 D17 0.05738 0.05738 0.000001000.00000 64 D18 -0.01048 -0.01048 0.000001000.00000 65 D19 0.08090 0.08090 0.000001000.00000 66 D20 0.05856 0.05856 0.000001000.00000 67 D21 -0.00930 -0.00930 0.000001000.00000 68 D22 -0.00004 -0.00004 0.000001000.00000 69 D23 0.03546 0.03546 0.000001000.00000 70 D24 0.08744 0.08744 0.000001000.00000 71 D25 -0.08451 -0.08451 0.000001000.00000 72 D26 -0.04901 -0.04901 0.000001000.00000 73 D27 0.00297 0.00297 0.000001000.00000 74 D28 -0.04421 -0.04421 0.000001000.00000 75 D29 -0.00870 -0.00870 0.000001000.00000 76 D30 0.04328 0.04328 0.000001000.00000 77 D31 -0.07102 -0.07102 0.000001000.00000 78 D32 -0.07884 -0.07884 0.000001000.00000 79 D33 0.01920 0.01920 0.000001000.00000 80 D34 0.01138 0.01138 0.000001000.00000 81 D35 -0.04165 -0.04165 0.000001000.00000 82 D36 -0.04947 -0.04947 0.000001000.00000 83 D37 -0.08221 -0.08221 0.000001000.00000 84 D38 0.01252 0.01252 0.000001000.00000 85 D39 -0.07109 -0.07109 0.000001000.00000 86 D40 -0.07529 -0.07529 0.000001000.00000 87 D41 0.01944 0.01944 0.000001000.00000 88 D42 -0.06417 -0.06417 0.000001000.00000 RFO step: Lambda0=2.903623775D-02 Lambda=-2.51496939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.155 Iteration 1 RMS(Cart)= 0.04087970 RMS(Int)= 0.00714781 Iteration 2 RMS(Cart)= 0.01074318 RMS(Int)= 0.00026216 Iteration 3 RMS(Cart)= 0.00001815 RMS(Int)= 0.00026185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64624 -0.01926 0.00000 -0.00283 -0.00282 2.64341 R2 6.64506 -0.01758 0.00000 -0.26956 -0.26961 6.37545 R3 2.04007 -0.00197 0.00000 -0.00052 -0.00052 2.03955 R4 2.04051 -0.00801 0.00000 -0.00042 -0.00042 2.04010 R5 2.61937 0.02221 0.00000 0.00227 0.00245 2.62181 R6 2.03527 -0.00248 0.00000 0.00014 0.00014 2.03541 R7 7.42288 -0.03284 0.00000 0.10177 0.10169 7.52457 R8 2.03835 0.00053 0.00000 -0.00095 -0.00095 2.03740 R9 2.03839 -0.00602 0.00000 -0.00166 -0.00166 2.03672 R10 2.59905 -0.00062 0.00000 -0.02146 -0.02129 2.57776 R11 2.03861 -0.00727 0.00000 -0.00136 -0.00136 2.03725 R12 2.03810 -0.00029 0.00000 -0.00127 -0.00127 2.03683 R13 2.66852 -0.00203 0.00000 0.02257 0.02257 2.69109 R14 2.03506 -0.00446 0.00000 -0.00006 -0.00006 2.03500 R15 2.03990 -0.00885 0.00000 -0.00118 -0.00118 2.03872 R16 2.03996 -0.00116 0.00000 -0.00065 -0.00065 2.03930 A1 0.92631 -0.01251 0.00000 0.00575 0.00595 0.93226 A2 1.92399 0.01697 0.00000 0.01626 0.01624 1.94023 A3 2.15099 -0.00678 0.00000 -0.00593 -0.00606 2.14494 A4 2.32424 0.00721 0.00000 0.00463 0.00437 2.32861 A5 1.77363 -0.00384 0.00000 -0.00398 -0.00396 1.76967 A6 2.09519 -0.00478 0.00000 -0.00857 -0.00853 2.08666 A7 2.14481 0.02730 0.00000 0.00377 0.00329 2.14810 A8 2.06957 -0.01397 0.00000 -0.00095 -0.00073 2.06883 A9 2.06832 -0.01338 0.00000 -0.00315 -0.00293 2.06539 A10 0.92975 -0.00405 0.00000 -0.00586 -0.00551 0.92425 A11 1.91639 0.01024 0.00000 0.00293 0.00273 1.91912 A12 2.13729 -0.00695 0.00000 0.00013 0.00003 2.13732 A13 2.48798 -0.00146 0.00000 -0.00145 -0.00148 2.48650 A14 1.72361 -0.00113 0.00000 -0.00748 -0.00753 1.71607 A15 2.03826 0.00058 0.00000 0.00735 0.00738 2.04564 A16 0.93924 -0.01590 0.00000 -0.05016 -0.04970 0.88953 A17 1.72057 -0.00284 0.00000 0.00260 0.00213 1.72270 A18 2.23043 0.00630 0.00000 0.02573 0.02518 2.25561 A19 2.32879 -0.01797 0.00000 -0.01812 -0.01862 2.31018 A20 2.02976 0.01217 0.00000 0.01007 0.01068 2.04044 A21 1.92364 0.00602 0.00000 0.00893 0.00862 1.93226 A22 2.12589 0.02953 0.00000 0.00906 0.00972 2.13561 A23 2.06491 -0.01339 0.00000 -0.00184 -0.00214 2.06277 A24 2.06332 -0.01523 0.00000 -0.00640 -0.00678 2.05654 A25 1.14495 -0.00959 0.00000 0.03287 0.03283 1.17779 A26 1.68424 -0.00497 0.00000 -0.00567 -0.00501 1.67923 A27 2.20282 0.00812 0.00000 0.00035 0.00014 2.20295 A28 2.34380 -0.01716 0.00000 -0.01566 -0.01605 2.32775 A29 1.99429 0.01117 0.00000 0.00274 0.00252 1.99681 A30 1.92170 0.00607 0.00000 0.00388 0.00358 1.92528 D1 1.25593 -0.01031 0.00000 -0.00810 -0.00784 1.24809 D2 -1.85157 -0.00803 0.00000 0.00339 0.00350 -1.84806 D3 -2.76836 -0.01085 0.00000 -0.01396 -0.01373 -2.78209 D4 0.40733 -0.00856 0.00000 -0.00248 -0.00239 0.40495 D5 -0.12239 -0.00045 0.00000 -0.01214 -0.01212 -0.13450 D6 3.05330 0.00184 0.00000 -0.00066 -0.00077 3.05253 D7 3.10439 -0.00252 0.00000 -0.00259 -0.00223 3.10216 D8 0.72972 0.01144 0.00000 0.02230 0.02254 0.75225 D9 -1.37885 0.00311 0.00000 0.02203 0.02218 -1.35667 D10 1.64554 -0.01093 0.00000 -0.03084 -0.03078 1.61476 D11 -0.72913 0.00303 0.00000 -0.00595 -0.00602 -0.73515 D12 -2.83770 -0.00529 0.00000 -0.00622 -0.00637 -2.84407 D13 -1.03098 -0.00518 0.00000 -0.00852 -0.00835 -1.03934 D14 2.87753 0.00878 0.00000 0.01637 0.01641 2.89395 D15 0.76897 0.00045 0.00000 0.01610 0.01606 0.78503 D16 -1.21012 -0.00112 0.00000 0.02915 0.02895 -1.18117 D17 2.60097 0.00697 0.00000 0.03110 0.03093 2.63190 D18 0.10851 0.00023 0.00000 0.01277 0.01277 0.12128 D19 1.89740 -0.00341 0.00000 0.01771 0.01767 1.91507 D20 -0.57470 0.00468 0.00000 0.01967 0.01964 -0.55506 D21 -3.06716 -0.00206 0.00000 0.00133 0.00149 -3.06568 D22 -3.08670 -0.00272 0.00000 -0.01019 -0.01086 -3.09756 D23 -0.66629 -0.01522 0.00000 -0.00732 -0.00715 -0.67345 D24 1.49803 -0.00501 0.00000 0.02646 0.02657 1.52460 D25 -1.79875 0.01319 0.00000 -0.01185 -0.01233 -1.81108 D26 0.62166 0.00068 0.00000 -0.00899 -0.00863 0.61303 D27 2.78598 0.01089 0.00000 0.02480 0.02510 2.81108 D28 1.02817 0.00404 0.00000 -0.01821 -0.01881 1.00936 D29 -2.83461 -0.00846 0.00000 -0.01534 -0.01511 -2.84972 D30 -0.67028 0.00175 0.00000 0.01844 0.01861 -0.65167 D31 0.97038 -0.00193 0.00000 -0.03965 -0.03983 0.93056 D32 -1.90982 -0.00346 0.00000 -0.04225 -0.04236 -1.95217 D33 -0.14715 0.00291 0.00000 0.00306 0.00269 -0.14445 D34 -3.02735 0.00138 0.00000 0.00045 0.00017 -3.02718 D35 3.04807 -0.00344 0.00000 -0.02115 -0.02115 3.02692 D36 0.16787 -0.00497 0.00000 -0.02376 -0.02368 0.14419 D37 -1.10419 0.00590 0.00000 -0.02400 -0.02374 -1.12794 D38 0.19441 -0.00014 0.00000 0.01613 0.01588 0.21029 D39 3.07638 0.00211 0.00000 -0.03209 -0.03211 3.04426 D40 1.77624 0.00768 0.00000 -0.02074 -0.02056 1.75567 D41 3.07484 0.00164 0.00000 0.01938 0.01906 3.09390 D42 -0.32638 0.00390 0.00000 -0.02884 -0.02893 -0.35531 Item Value Threshold Converged? Maximum Force 0.032836 0.000450 NO RMS Force 0.010006 0.000300 NO Maximum Displacement 0.196622 0.001800 NO RMS Displacement 0.049269 0.001200 NO Predicted change in Energy=-4.453684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713413 -0.169420 -0.189522 2 6 0 1.077378 0.467343 0.881333 3 6 0 0.363145 -0.217788 1.853627 4 6 0 -0.597311 0.187408 -1.989329 5 6 0 -1.289257 -0.434724 -0.991877 6 6 0 -1.611473 0.216219 0.233036 7 1 0 2.484957 0.455853 -0.612139 8 1 0 1.108466 1.542774 0.932433 9 1 0 -1.387458 -1.506334 -1.032727 10 1 0 -1.569294 1.243635 0.559444 11 1 0 -2.241625 -0.360695 0.892314 12 1 0 1.795285 -1.242987 -0.268430 13 1 0 0.401613 0.321035 2.786681 14 1 0 0.344041 -1.294104 1.906583 15 1 0 -0.285222 1.209880 -2.128546 16 1 0 -0.306430 -0.418048 -2.832274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398835 0.000000 3 C 2.449495 1.387404 0.000000 4 C 2.950607 3.335214 3.981831 0.000000 5 C 3.119325 3.150175 3.297634 1.364092 0.000000 6 C 3.373743 2.777277 2.591099 2.443003 1.424066 7 H 1.079282 2.052284 3.322030 3.386605 3.896411 8 H 2.134561 1.077094 2.122188 3.644638 3.655482 9 H 3.480480 3.692485 3.613309 2.099567 1.076875 10 H 3.651553 2.776889 2.746814 2.925169 2.302588 11 H 4.104788 3.420752 2.780174 3.362745 2.112502 12 H 1.079573 2.182333 2.757750 3.275979 3.269718 13 H 3.289247 2.026922 1.078146 4.881186 4.208054 14 H 2.744768 2.166014 1.077787 4.273073 3.436170 15 H 3.107544 3.386357 4.279757 1.078068 2.237147 16 H 3.335524 4.060754 4.737733 1.077843 2.086453 6 7 8 9 10 6 C 0.000000 7 H 4.189568 0.000000 8 H 3.105958 2.337056 0.000000 9 H 2.149309 4.361499 4.403244 0.000000 10 H 1.078844 4.293036 2.720111 3.182829 0.000000 11 H 1.079152 5.026997 3.853299 2.397472 1.771075 12 H 3.739886 1.865433 3.110347 3.283802 4.264863 13 H 3.253399 3.988794 2.330348 4.596513 3.113880 14 H 2.984270 3.740299 3.095350 3.417993 3.451920 15 H 2.885026 3.246835 3.379760 3.129467 2.979139 16 H 3.391395 3.672130 4.474347 2.364606 3.982433 11 12 13 14 15 11 H 0.000000 12 H 4.292133 0.000000 13 H 3.322663 3.704348 0.000000 14 H 2.930129 2.615226 1.840262 0.000000 15 H 3.926807 3.715521 5.041948 4.790425 0.000000 16 H 4.197717 3.416288 5.711412 4.862855 1.773651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960206 1.464196 0.240974 2 6 0 -1.415827 0.313729 -0.411386 3 6 0 -1.705499 -0.869130 0.253312 4 6 0 1.877936 0.801413 -0.219190 5 6 0 1.552793 -0.378269 0.383620 6 6 0 0.780239 -1.380510 -0.269556 7 1 0 -1.132909 2.345700 -0.357335 8 1 0 -1.507809 0.332974 -1.484372 9 1 0 1.678685 -0.456113 1.450274 10 1 0 0.468250 -1.526372 -1.291951 11 1 0 0.678548 -2.298991 0.287777 12 1 0 -0.917327 1.550404 1.316245 13 1 0 -2.473016 -1.410362 -0.276202 14 1 0 -1.702074 -0.944276 1.328471 15 1 0 1.759951 1.157455 -1.229905 16 1 0 2.371086 1.541012 0.390353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372736 2.6219835 1.9050479 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 214.8972869851 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= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 -0.002676 -0.001507 0.044982 Ang= -5.17 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=4723490. 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) = -231.536296430 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0035 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 -0.003115955 0.040237825 0.030494491 2 6 0.027589872 -0.044361300 -0.043138872 3 6 -0.012569179 0.017225468 -0.014340782 4 6 0.019581563 -0.025893304 -0.004133222 5 6 0.020550363 0.048713855 0.018396217 6 6 -0.003798217 -0.036958496 0.036195755 7 1 -0.004796236 -0.009594118 -0.017894580 8 1 0.006178476 -0.002725143 0.003663083 9 1 -0.008577954 0.004936544 -0.001926174 10 1 0.003282817 -0.001497576 -0.023481507 11 1 -0.001507405 0.003100587 -0.000728277 12 1 -0.003206570 0.007238250 -0.000215798 13 1 -0.026492576 -0.005340127 0.004927987 14 1 0.000674044 0.005376972 -0.003507706 15 1 -0.013023724 -0.000675796 0.016011048 16 1 -0.000769318 0.000216358 -0.000321664 ------------------------------------------------------------------- Cartesian Forces: Max 0.048713855 RMS 0.018909536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035746941 RMS 0.010026923 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 LST/QST climbing along tangent vector Eigenvalues --- -0.14291 -0.00119 0.00487 0.00634 0.00900 Eigenvalues --- 0.01391 0.01601 0.01852 0.01970 0.02020 Eigenvalues --- 0.02212 0.02216 0.02387 0.02676 0.02947 Eigenvalues --- 0.02987 0.03818 0.06169 0.06809 0.06969 Eigenvalues --- 0.07288 0.07458 0.07850 0.08305 0.11869 Eigenvalues --- 0.13856 0.14712 0.21855 0.37202 0.38035 Eigenvalues --- 0.38073 0.38303 0.38405 0.38559 0.38696 Eigenvalues --- 0.38763 0.38901 0.39002 0.39060 0.42265 Eigenvalues --- 0.46951 0.546391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A25 A10 A1 D16 1 0.27259 -0.26413 -0.26231 0.25624 0.19551 D19 R13 D2 D1 R5 1 0.19259 -0.18443 0.17256 0.17085 -0.16469 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04267 0.04267 -0.02497 0.02216 2 R2 -0.64263 -0.64263 -0.01447 -0.00119 3 R3 0.00177 0.00177 0.00919 0.00487 4 R4 0.00147 0.00147 -0.00379 0.00634 5 R5 -0.04021 -0.04021 -0.00399 0.00900 6 R6 -0.00001 -0.00001 -0.00587 0.01391 7 R7 0.65002 0.65002 0.00458 0.01601 8 R8 -0.00167 -0.00167 0.00194 0.01852 9 R9 -0.00133 -0.00133 -0.00188 0.01970 10 R10 -0.03823 -0.03823 0.00600 0.02020 11 R11 -0.00135 -0.00135 0.00069 0.02212 12 R12 -0.00165 -0.00165 -0.01300 -0.14291 13 R13 0.03132 0.03132 -0.00140 0.02387 14 R14 0.00000 0.00000 -0.00062 0.02676 15 R15 0.00152 0.00152 0.00281 0.02947 16 R16 0.00178 0.00178 -0.00239 0.02987 17 A1 0.09696 0.09696 -0.00305 0.03818 18 A2 -0.01073 -0.01073 -0.00366 0.06169 19 A3 -0.00751 -0.00751 -0.01671 0.06809 20 A4 -0.01975 -0.01975 0.00421 0.06969 21 A5 0.00848 0.00848 -0.00425 0.07288 22 A6 -0.01337 -0.01337 -0.00415 0.07458 23 A7 -0.01561 -0.01561 0.00006 0.07850 24 A8 0.00351 0.00351 0.00420 0.08305 25 A9 0.01220 0.01220 0.00134 0.11869 26 A10 -0.07604 -0.07604 -0.00006 0.13856 27 A11 0.02415 0.02415 -0.00123 0.14712 28 A12 0.00833 0.00833 0.02639 0.21855 29 A13 0.00869 0.00869 -0.00014 0.37202 30 A14 -0.01050 -0.01050 0.00149 0.38035 31 A15 0.00978 0.00978 0.00503 0.38073 32 A16 -0.07540 -0.07540 -0.00201 0.38303 33 A17 0.00844 0.00844 0.00104 0.38405 34 A18 0.02860 0.02860 -0.00501 0.38559 35 A19 -0.00451 -0.00451 -0.00167 0.38696 36 A20 -0.00950 -0.00950 -0.00226 0.38763 37 A21 0.01514 0.01514 -0.00562 0.38901 38 A22 -0.00176 -0.00176 -0.00370 0.39002 39 A23 -0.00075 -0.00075 -0.00250 0.39060 40 A24 0.00486 0.00486 -0.01596 0.42265 41 A25 0.08663 0.08663 0.00172 0.46951 42 A26 -0.00374 -0.00374 -0.00002 0.54639 43 A27 -0.02842 -0.02842 0.000001000.00000 44 A28 -0.01274 -0.01274 0.000001000.00000 45 A29 0.00568 0.00568 0.000001000.00000 46 A30 -0.01183 -0.01183 0.000001000.00000 47 D1 0.08928 0.08928 0.000001000.00000 48 D2 0.08645 0.08645 0.000001000.00000 49 D3 0.06139 0.06139 0.000001000.00000 50 D4 0.05856 0.05856 0.000001000.00000 51 D5 -0.00742 -0.00742 0.000001000.00000 52 D6 -0.01026 -0.01026 0.000001000.00000 53 D7 0.01194 0.01194 0.000001000.00000 54 D8 0.04655 0.04655 0.000001000.00000 55 D9 0.08212 0.08212 0.000001000.00000 56 D10 -0.08521 -0.08521 0.000001000.00000 57 D11 -0.05060 -0.05060 0.000001000.00000 58 D12 -0.01503 -0.01503 0.000001000.00000 59 D13 -0.02696 -0.02696 0.000001000.00000 60 D14 0.00765 0.00765 0.000001000.00000 61 D15 0.04322 0.04322 0.000001000.00000 62 D16 0.07830 0.07830 0.000001000.00000 63 D17 0.05738 0.05738 0.000001000.00000 64 D18 -0.01162 -0.01162 0.000001000.00000 65 D19 0.08091 0.08091 0.000001000.00000 66 D20 0.05999 0.05999 0.000001000.00000 67 D21 -0.00901 -0.00901 0.000001000.00000 68 D22 -0.00291 -0.00291 0.000001000.00000 69 D23 0.03405 0.03405 0.000001000.00000 70 D24 0.08869 0.08869 0.000001000.00000 71 D25 -0.08431 -0.08431 0.000001000.00000 72 D26 -0.04735 -0.04735 0.000001000.00000 73 D27 0.00729 0.00729 0.000001000.00000 74 D28 -0.04850 -0.04850 0.000001000.00000 75 D29 -0.01154 -0.01154 0.000001000.00000 76 D30 0.04310 0.04310 0.000001000.00000 77 D31 -0.06825 -0.06825 0.000001000.00000 78 D32 -0.07957 -0.07957 0.000001000.00000 79 D33 0.02006 0.02006 0.000001000.00000 80 D34 0.00875 0.00875 0.000001000.00000 81 D35 -0.03396 -0.03396 0.000001000.00000 82 D36 -0.04527 -0.04527 0.000001000.00000 83 D37 -0.08573 -0.08573 0.000001000.00000 84 D38 0.00946 0.00946 0.000001000.00000 85 D39 -0.07706 -0.07706 0.000001000.00000 86 D40 -0.07524 -0.07524 0.000001000.00000 87 D41 0.01995 0.01995 0.000001000.00000 88 D42 -0.06657 -0.06657 0.000001000.00000 RFO step: Lambda0=3.839273267D-02 Lambda=-2.29294814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.179 Iteration 1 RMS(Cart)= 0.04101553 RMS(Int)= 0.00749757 Iteration 2 RMS(Cart)= 0.01124168 RMS(Int)= 0.00032625 Iteration 3 RMS(Cart)= 0.00001958 RMS(Int)= 0.00032593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 -0.02659 0.00000 -0.00762 -0.00769 2.63573 R2 6.37545 -0.01075 0.00000 -0.27295 -0.27285 6.10260 R3 2.03955 -0.00198 0.00000 -0.00058 -0.00058 2.03897 R4 2.04010 -0.00743 0.00000 -0.00045 -0.00045 2.03965 R5 2.62181 0.02452 0.00000 0.00590 0.00612 2.62793 R6 2.03541 -0.00237 0.00000 0.00010 0.00010 2.03552 R7 7.52457 -0.03575 0.00000 0.08613 0.08594 7.61051 R8 2.03740 0.00065 0.00000 -0.00089 -0.00089 2.03651 R9 2.03672 -0.00555 0.00000 -0.00176 -0.00176 2.03496 R10 2.57776 0.00593 0.00000 -0.02092 -0.02070 2.55706 R11 2.03725 -0.00648 0.00000 -0.00133 -0.00133 2.03592 R12 2.03683 -0.00008 0.00000 -0.00129 -0.00129 2.03553 R13 2.69109 -0.00299 0.00000 0.02422 0.02419 2.71528 R14 2.03500 -0.00406 0.00000 -0.00005 -0.00005 2.03495 R15 2.03872 -0.00840 0.00000 -0.00128 -0.00128 2.03744 R16 2.03930 -0.00122 0.00000 -0.00070 -0.00070 2.03860 A1 0.93226 -0.01349 0.00000 0.00520 0.00547 0.93773 A2 1.94023 0.01652 0.00000 0.01935 0.01926 1.95949 A3 2.14494 -0.00635 0.00000 -0.00631 -0.00644 2.13849 A4 2.32861 0.00800 0.00000 0.00743 0.00706 2.33567 A5 1.76967 -0.00471 0.00000 -0.00740 -0.00736 1.76231 A6 2.08666 -0.00436 0.00000 -0.00967 -0.00962 2.07704 A7 2.14810 0.02464 0.00000 0.00145 0.00088 2.14898 A8 2.06883 -0.01238 0.00000 0.00107 0.00131 2.07014 A9 2.06539 -0.01235 0.00000 -0.00309 -0.00283 2.06255 A10 0.92425 -0.00158 0.00000 0.00069 0.00101 0.92526 A11 1.91912 0.00845 0.00000 0.00085 0.00069 1.91982 A12 2.13732 -0.00663 0.00000 -0.00009 -0.00015 2.13717 A13 2.48650 -0.00220 0.00000 -0.00183 -0.00182 2.48468 A14 1.71607 -0.00064 0.00000 -0.00913 -0.00925 1.70682 A15 2.04564 0.00064 0.00000 0.00805 0.00806 2.05370 A16 0.88953 -0.01633 0.00000 -0.05316 -0.05267 0.83686 A17 1.72270 -0.00221 0.00000 0.00241 0.00184 1.72454 A18 2.25561 0.00563 0.00000 0.02772 0.02713 2.28275 A19 2.31018 -0.01727 0.00000 -0.02117 -0.02173 2.28845 A20 2.04044 0.01203 0.00000 0.01208 0.01288 2.05331 A21 1.93226 0.00537 0.00000 0.00954 0.00914 1.94140 A22 2.13561 0.02722 0.00000 0.01014 0.01097 2.14659 A23 2.06277 -0.01176 0.00000 -0.00137 -0.00173 2.06104 A24 2.05654 -0.01447 0.00000 -0.00721 -0.00772 2.04882 A25 1.17779 -0.00816 0.00000 0.03254 0.03246 1.21025 A26 1.67923 -0.00470 0.00000 -0.00272 -0.00189 1.67734 A27 2.20295 0.00923 0.00000 0.00670 0.00651 2.20947 A28 2.32775 -0.01603 0.00000 -0.01918 -0.01968 2.30807 A29 1.99681 0.00994 0.00000 0.00135 0.00087 1.99768 A30 1.92528 0.00556 0.00000 0.00431 0.00385 1.92913 D1 1.24809 -0.01322 0.00000 -0.01644 -0.01605 1.23203 D2 -1.84806 -0.01039 0.00000 -0.00154 -0.00130 -1.84936 D3 -2.78209 -0.01243 0.00000 -0.02012 -0.01980 -2.80189 D4 0.40495 -0.00960 0.00000 -0.00522 -0.00505 0.39989 D5 -0.13450 -0.00104 0.00000 -0.01520 -0.01517 -0.14968 D6 3.05253 0.00179 0.00000 -0.00030 -0.00042 3.05211 D7 3.10216 -0.00324 0.00000 -0.00140 -0.00097 3.10118 D8 0.75225 0.01027 0.00000 0.02699 0.02731 0.77956 D9 -1.35667 0.00181 0.00000 0.01983 0.02008 -1.33659 D10 1.61476 -0.00952 0.00000 -0.03160 -0.03159 1.58317 D11 -0.73515 0.00399 0.00000 -0.00321 -0.00331 -0.73845 D12 -2.84407 -0.00447 0.00000 -0.01036 -0.01053 -2.85460 D13 -1.03934 -0.00454 0.00000 -0.00507 -0.00491 -1.04424 D14 2.89395 0.00896 0.00000 0.02332 0.02337 2.91732 D15 0.78503 0.00051 0.00000 0.01617 0.01614 0.80117 D16 -1.18117 -0.00296 0.00000 0.03197 0.03185 -1.14932 D17 2.63190 0.00572 0.00000 0.03525 0.03510 2.66700 D18 0.12128 0.00105 0.00000 0.01875 0.01875 0.14003 D19 1.91507 -0.00579 0.00000 0.01720 0.01726 1.93232 D20 -0.55506 0.00289 0.00000 0.02048 0.02052 -0.53454 D21 -3.06568 -0.00178 0.00000 0.00398 0.00416 -3.06151 D22 -3.09756 -0.00384 0.00000 -0.01498 -0.01576 -3.11332 D23 -0.67345 -0.01540 0.00000 -0.01149 -0.01126 -0.68471 D24 1.52460 -0.00538 0.00000 0.02726 0.02745 1.55205 D25 -1.81108 0.01325 0.00000 -0.01005 -0.01067 -1.82175 D26 0.61303 0.00169 0.00000 -0.00656 -0.00617 0.60686 D27 2.81108 0.01170 0.00000 0.03219 0.03254 2.84362 D28 1.00936 0.00371 0.00000 -0.02207 -0.02280 0.98656 D29 -2.84972 -0.00785 0.00000 -0.01859 -0.01830 -2.86801 D30 -0.65167 0.00217 0.00000 0.02016 0.02041 -0.63126 D31 0.93056 -0.00038 0.00000 -0.03931 -0.03968 0.89088 D32 -1.95217 -0.00244 0.00000 -0.04519 -0.04543 -1.99760 D33 -0.14445 0.00361 0.00000 0.00444 0.00397 -0.14049 D34 -3.02718 0.00155 0.00000 -0.00144 -0.00178 -3.02896 D35 3.02692 -0.00275 0.00000 -0.01744 -0.01754 3.00938 D36 0.14419 -0.00480 0.00000 -0.02332 -0.02329 0.12090 D37 -1.12794 0.00592 0.00000 -0.02619 -0.02595 -1.15389 D38 0.21029 0.00046 0.00000 0.01692 0.01661 0.22690 D39 3.04426 -0.00001 0.00000 -0.04253 -0.04249 3.00178 D40 1.75567 0.00832 0.00000 -0.01952 -0.01943 1.73624 D41 3.09390 0.00286 0.00000 0.02359 0.02314 3.11704 D42 -0.35531 0.00239 0.00000 -0.03586 -0.03596 -0.39127 Item Value Threshold Converged? Maximum Force 0.035747 0.000450 NO RMS Force 0.010027 0.000300 NO Maximum Displacement 0.196161 0.001800 NO RMS Displacement 0.049615 0.001200 NO Predicted change in Energy=-3.528248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667817 -0.157645 -0.181904 2 6 0 1.050387 0.469274 0.900283 3 6 0 0.329196 -0.221171 1.868298 4 6 0 -0.610919 0.179360 -2.027210 5 6 0 -1.242635 -0.436209 -1.001058 6 6 0 -1.510766 0.210696 0.253615 7 1 0 2.437198 0.455396 -0.625097 8 1 0 1.086485 1.543985 0.963068 9 1 0 -1.343947 -1.507660 -1.037584 10 1 0 -1.465490 1.243105 0.561057 11 1 0 -2.138066 -0.356383 0.923455 12 1 0 1.740550 -1.231200 -0.266466 13 1 0 0.352542 0.319087 2.800476 14 1 0 0.306381 -1.296806 1.914181 15 1 0 -0.315480 1.206423 -2.163471 16 1 0 -0.343026 -0.420209 -2.881037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394767 0.000000 3 C 2.449341 1.390641 0.000000 4 C 2.951502 3.378491 4.027310 0.000000 5 C 3.036337 3.113350 3.278735 1.353136 0.000000 6 C 3.229356 2.654156 2.485794 2.452115 1.436866 7 H 1.078974 2.061607 3.334431 3.366472 3.804928 8 H 2.131772 1.077148 2.123371 3.699344 3.633698 9 H 3.409612 3.660114 3.591465 2.088714 1.076850 10 H 3.511652 2.653964 2.659677 2.925913 2.304336 11 H 3.968130 3.293702 2.645448 3.365356 2.124128 12 H 1.079334 2.174681 2.751235 3.258727 3.173489 13 H 3.294209 2.029846 1.077673 4.924869 4.191268 14 H 2.746774 2.168080 1.076854 4.307559 3.411553 15 H 3.117812 3.434468 4.325366 1.077362 2.215639 16 H 3.376055 4.126883 4.800801 1.077159 2.084196 6 7 8 9 10 6 C 0.000000 7 H 4.051966 0.000000 8 H 3.004446 2.351961 0.000000 9 H 2.155870 4.280279 4.384307 0.000000 10 H 1.078165 4.154325 2.600907 3.183887 0.000000 11 H 1.078781 4.897962 3.743086 2.408680 1.772584 12 H 3.594524 1.859714 3.105029 3.191423 4.133482 13 H 3.157557 4.012346 2.327040 4.576657 3.028869 14 H 2.886531 3.749470 3.095685 3.388357 3.379588 15 H 2.874453 3.241585 3.443066 3.113135 2.957519 16 H 3.404072 3.685864 4.547384 2.362777 3.984288 11 12 13 14 15 11 H 0.000000 12 H 4.150287 0.000000 13 H 3.191018 3.706223 0.000000 14 H 2.800224 2.610817 1.843573 0.000000 15 H 3.910663 3.710511 5.086687 4.824946 0.000000 16 H 4.207185 3.440200 5.771479 4.917751 1.778086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814284 1.492574 0.243561 2 6 0 -1.384750 0.397789 -0.405584 3 6 0 -1.759928 -0.766826 0.255322 4 6 0 1.978528 0.655139 -0.214982 5 6 0 1.502692 -0.465349 0.375833 6 6 0 0.593181 -1.367247 -0.275286 7 1 0 -0.898071 2.399861 -0.334362 8 1 0 -1.491749 0.431629 -1.476870 9 1 0 1.624365 -0.567736 1.440878 10 1 0 0.279869 -1.464583 -1.302320 11 1 0 0.408283 -2.282466 0.265044 12 1 0 -0.750238 1.561005 1.318818 13 1 0 -2.562222 -1.250654 -0.277233 14 1 0 -1.750300 -0.850663 1.328865 15 1 0 1.892631 1.013380 -1.227403 16 1 0 2.554791 1.333740 0.391395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8079518 2.6445809 1.9434910 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 216.3895008247 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= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 -0.003571 -0.001657 0.039133 Ang= -4.51 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=4723606. 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) = -231.539518801 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0033 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 0.003801547 0.038985081 0.035412941 2 6 0.036895187 -0.042358234 -0.049761502 3 6 -0.018656039 0.016566124 -0.020479164 4 6 0.017851027 -0.019843713 -0.004354693 5 6 0.018773516 0.041296180 0.022137697 6 6 -0.006356540 -0.035811005 0.040410143 7 1 -0.005719100 -0.008075926 -0.016344134 8 1 0.005797651 -0.002678634 0.003551397 9 1 -0.008373968 0.004465779 -0.000870279 10 1 0.000754949 -0.001376557 -0.023013743 11 1 -0.004475390 0.003968905 -0.002585627 12 1 -0.003393426 0.006635487 -0.000585140 13 1 -0.026339669 -0.005807394 0.004922815 14 1 0.001863941 0.004873048 -0.002728528 15 1 -0.010764199 -0.000820448 0.014889715 16 1 -0.001659488 -0.000018694 -0.000601899 ------------------------------------------------------------------- Cartesian Forces: Max 0.049761502 RMS 0.019345829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038481747 RMS 0.010292214 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 --- -0.14347 -0.00227 0.00469 0.00615 0.00791 Eigenvalues --- 0.01067 0.01543 0.01687 0.01908 0.01987 Eigenvalues --- 0.02018 0.02226 0.02398 0.02731 0.02936 Eigenvalues --- 0.03303 0.04839 0.06162 0.06830 0.07062 Eigenvalues --- 0.07291 0.07453 0.07861 0.08323 0.11855 Eigenvalues --- 0.13854 0.14724 0.21643 0.37221 0.38040 Eigenvalues --- 0.38073 0.38303 0.38404 0.38560 0.38700 Eigenvalues --- 0.38775 0.38897 0.39002 0.39081 0.42533 Eigenvalues --- 0.46776 0.549041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A1 A16 A25 D16 1 0.27351 -0.26163 -0.25421 0.25199 -0.20726 D19 R13 D2 D17 D1 1 -0.20180 0.18341 -0.17660 -0.17316 -0.17275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04356 -0.13847 0.03524 -0.14347 2 R2 -0.63520 0.04662 -0.03232 -0.00227 3 R3 0.00185 -0.00158 0.01981 0.00469 4 R4 0.00153 0.00433 -0.00574 0.00615 5 R5 -0.03957 0.16826 -0.00881 0.00791 6 R6 -0.00002 0.00049 -0.00070 0.01067 7 R7 0.65385 -0.10963 -0.00361 0.01543 8 R8 -0.00163 0.00479 -0.01703 0.01687 9 R9 -0.00123 -0.00201 -0.00513 0.01908 10 R10 -0.03782 -0.13595 0.00280 0.01987 11 R11 -0.00128 0.00479 0.01047 0.02018 12 R12 -0.00159 0.00167 0.00248 0.02226 13 R13 0.02883 0.18341 -0.00412 0.02398 14 R14 0.00001 0.00054 -0.00026 0.02731 15 R15 0.00164 -0.00241 0.00486 0.02936 16 R16 0.00186 -0.00170 0.01297 0.03303 17 A1 0.10197 -0.26163 0.01371 0.04839 18 A2 -0.01157 0.10777 -0.01000 0.06162 19 A3 -0.00701 0.00010 0.02999 0.06830 20 A4 -0.02225 0.06179 0.00094 0.07062 21 A5 0.00876 0.00172 -0.00706 0.07291 22 A6 -0.01391 -0.02223 -0.00922 0.07453 23 A7 -0.01967 -0.00701 0.00191 0.07861 24 A8 0.00577 0.02854 0.00567 0.08323 25 A9 0.01411 -0.02131 -0.00315 0.11855 26 A10 -0.07453 0.27351 0.00039 0.13854 27 A11 0.02339 -0.16147 -0.00437 0.14724 28 A12 0.00885 0.00511 0.04774 0.21643 29 A13 0.00811 -0.04389 -0.00220 0.37221 30 A14 -0.01031 -0.00056 0.00248 0.38040 31 A15 0.00968 0.02725 0.00971 0.38073 32 A16 -0.07103 -0.25421 -0.00354 0.38303 33 A17 0.00680 0.04511 0.00222 0.38404 34 A18 0.02783 0.08784 -0.00879 0.38560 35 A19 -0.00638 -0.05735 -0.00270 0.38700 36 A20 -0.00848 0.09358 -0.00469 0.38775 37 A21 0.01513 -0.03517 -0.01050 0.38897 38 A22 -0.00228 0.05317 -0.00670 0.39002 39 A23 0.00021 0.01437 -0.00713 0.39081 40 A24 0.00501 -0.06720 -0.04079 0.42533 41 A25 0.08670 0.25199 0.00573 0.46776 42 A26 0.00032 -0.02253 -0.00839 0.54904 43 A27 -0.02961 -0.08261 0.000001000.00000 44 A28 -0.01496 0.01861 0.000001000.00000 45 A29 0.00357 -0.08602 0.000001000.00000 46 A30 -0.01209 0.01191 0.000001000.00000 47 D1 0.09377 -0.17275 0.000001000.00000 48 D2 0.08894 -0.17660 0.000001000.00000 49 D3 0.06654 -0.14485 0.000001000.00000 50 D4 0.06171 -0.14870 0.000001000.00000 51 D5 -0.00573 0.03144 0.000001000.00000 52 D6 -0.01056 0.02759 0.000001000.00000 53 D7 0.01489 -0.08516 0.000001000.00000 54 D8 0.04912 -0.06299 0.000001000.00000 55 D9 0.08245 -0.01075 0.000001000.00000 56 D10 -0.08610 0.05328 0.000001000.00000 57 D11 -0.05187 0.07545 0.000001000.00000 58 D12 -0.01854 0.12769 0.000001000.00000 59 D13 -0.02471 -0.02421 0.000001000.00000 60 D14 0.00952 -0.00204 0.000001000.00000 61 D15 0.04285 0.05020 0.000001000.00000 62 D16 0.07657 -0.20726 0.000001000.00000 63 D17 0.05683 -0.17316 0.000001000.00000 64 D18 -0.01333 0.02755 0.000001000.00000 65 D19 0.08112 -0.20180 0.000001000.00000 66 D20 0.06137 -0.16770 0.000001000.00000 67 D21 -0.00879 0.03300 0.000001000.00000 68 D22 -0.00578 -0.14085 0.000001000.00000 69 D23 0.03331 -0.08003 0.000001000.00000 70 D24 0.08993 -0.00389 0.000001000.00000 71 D25 -0.08490 0.01429 0.000001000.00000 72 D26 -0.04580 0.07510 0.000001000.00000 73 D27 0.01082 0.15124 0.000001000.00000 74 D28 -0.05279 -0.04896 0.000001000.00000 75 D29 -0.01370 0.01185 0.000001000.00000 76 D30 0.04292 0.08799 0.000001000.00000 77 D31 -0.06587 -0.15624 0.000001000.00000 78 D32 -0.08029 -0.14796 0.000001000.00000 79 D33 0.02071 0.05653 0.000001000.00000 80 D34 0.00628 0.06481 0.000001000.00000 81 D35 -0.02661 -0.12290 0.000001000.00000 82 D36 -0.04103 -0.11462 0.000001000.00000 83 D37 -0.08934 -0.14180 0.000001000.00000 84 D38 0.00594 0.06617 0.000001000.00000 85 D39 -0.08200 -0.13980 0.000001000.00000 86 D40 -0.07566 -0.13911 0.000001000.00000 87 D41 0.01962 0.06886 0.000001000.00000 88 D42 -0.06831 -0.13711 0.000001000.00000 RFO step: Lambda0=8.189678029D-03 Lambda=-5.86300489D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.06012625 RMS(Int)= 0.00656213 Iteration 2 RMS(Cart)= 0.01003550 RMS(Int)= 0.00048057 Iteration 3 RMS(Cart)= 0.00001886 RMS(Int)= 0.00048042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63573 -0.03448 0.00000 -0.00983 -0.01026 2.62546 R2 6.10260 -0.00142 0.00000 -0.07677 -0.07610 6.02650 R3 2.03897 -0.00195 0.00000 -0.00219 -0.00219 2.03678 R4 2.03965 -0.00678 0.00000 -0.00404 -0.00404 2.03561 R5 2.62793 0.02620 0.00000 -0.00278 -0.00315 2.62478 R6 2.03552 -0.00227 0.00000 0.00007 0.00007 2.03558 R7 7.61051 -0.03848 0.00000 -0.26182 -0.26184 7.34867 R8 2.03651 0.00078 0.00000 -0.00159 -0.00159 2.03491 R9 2.03496 -0.00502 0.00000 -0.00240 -0.00240 2.03256 R10 2.55706 0.01259 0.00000 0.01871 0.01834 2.57540 R11 2.03592 -0.00562 0.00000 -0.00400 -0.00400 2.03192 R12 2.03553 0.00007 0.00000 -0.00211 -0.00211 2.03343 R13 2.71528 -0.00210 0.00000 -0.02118 -0.02150 2.69378 R14 2.03495 -0.00363 0.00000 -0.00064 -0.00064 2.03431 R15 2.03744 -0.00785 0.00000 -0.00411 -0.00411 2.03333 R16 2.03860 -0.00109 0.00000 -0.00233 -0.00233 2.03627 A1 0.93773 -0.01427 0.00000 0.00464 0.00436 0.94209 A2 1.95949 0.01587 0.00000 0.01806 0.01811 1.97760 A3 2.13849 -0.00587 0.00000 -0.00996 -0.01012 2.12838 A4 2.33567 0.00884 0.00000 0.01735 0.01718 2.35285 A5 1.76231 -0.00569 0.00000 -0.01916 -0.01907 1.74324 A6 2.07704 -0.00388 0.00000 -0.00509 -0.00505 2.07199 A7 2.14898 0.02167 0.00000 0.02004 0.01879 2.16777 A8 2.07014 -0.01055 0.00000 -0.01042 -0.00995 2.06019 A9 2.06255 -0.01128 0.00000 -0.01091 -0.01041 2.05214 A10 0.92526 0.00131 0.00000 -0.01998 -0.02101 0.90425 A11 1.91982 0.00650 0.00000 0.02755 0.02823 1.94805 A12 2.13717 -0.00632 0.00000 -0.01201 -0.01250 2.12467 A13 2.48468 -0.00292 0.00000 0.01076 0.01084 2.49552 A14 1.70682 -0.00028 0.00000 -0.01292 -0.01275 1.69407 A15 2.05370 0.00076 0.00000 -0.00050 -0.00073 2.05297 A16 0.83686 -0.01638 0.00000 0.01645 0.01573 0.85259 A17 1.72454 -0.00160 0.00000 -0.01411 -0.01352 1.71102 A18 2.28275 0.00482 0.00000 0.00732 0.00759 2.29034 A19 2.28845 -0.01629 0.00000 -0.02542 -0.02583 2.26262 A20 2.05331 0.01162 0.00000 0.00842 0.00860 2.06191 A21 1.94140 0.00471 0.00000 0.01675 0.01638 1.95778 A22 2.14659 0.02479 0.00000 0.01437 0.01461 2.16119 A23 2.06104 -0.01007 0.00000 -0.00956 -0.00967 2.05136 A24 2.04882 -0.01363 0.00000 -0.00423 -0.00441 2.04441 A25 1.21025 -0.00689 0.00000 -0.06672 -0.06659 1.14365 A26 1.67734 -0.00414 0.00000 0.00289 0.00132 1.67866 A27 2.20947 0.01085 0.00000 0.05248 0.05180 2.26127 A28 2.30807 -0.01498 0.00000 -0.03486 -0.03536 2.27271 A29 1.99768 0.00862 0.00000 0.02224 0.02367 2.02135 A30 1.92913 0.00474 0.00000 0.01347 0.01254 1.94167 D1 1.23203 -0.01632 0.00000 -0.04431 -0.04430 1.18774 D2 -1.84936 -0.01270 0.00000 -0.01815 -0.01800 -1.86736 D3 -2.80189 -0.01413 0.00000 -0.03412 -0.03410 -2.83599 D4 0.39989 -0.01051 0.00000 -0.00796 -0.00780 0.39210 D5 -0.14968 -0.00178 0.00000 -0.02846 -0.02855 -0.17823 D6 3.05211 0.00184 0.00000 -0.00230 -0.00225 3.04986 D7 3.10118 -0.00404 0.00000 0.01030 0.01145 3.11264 D8 0.77956 0.00913 0.00000 0.03572 0.03575 0.81531 D9 -1.33659 0.00025 0.00000 -0.01567 -0.01608 -1.35267 D10 1.58317 -0.00811 0.00000 -0.00948 -0.00860 1.57457 D11 -0.73845 0.00505 0.00000 0.01594 0.01570 -0.72275 D12 -2.85460 -0.00382 0.00000 -0.03544 -0.03614 -2.89074 D13 -1.04424 -0.00381 0.00000 0.01092 0.01188 -1.03237 D14 2.91732 0.00935 0.00000 0.03634 0.03618 2.95350 D15 0.80117 0.00047 0.00000 -0.01504 -0.01566 0.78551 D16 -1.14932 -0.00456 0.00000 0.05542 0.05565 -1.09367 D17 2.66700 0.00459 0.00000 0.05493 0.05539 2.72239 D18 0.14003 0.00228 0.00000 0.02970 0.02974 0.16977 D19 1.93232 -0.00815 0.00000 0.02938 0.02948 1.96180 D20 -0.53454 0.00100 0.00000 0.02888 0.02921 -0.50533 D21 -3.06151 -0.00130 0.00000 0.00366 0.00356 -3.05795 D22 -3.11332 -0.00513 0.00000 0.01155 0.01144 -3.10188 D23 -0.68471 -0.01557 0.00000 -0.02468 -0.02474 -0.70944 D24 1.55205 -0.00585 0.00000 -0.00893 -0.00858 1.54347 D25 -1.82175 0.01332 0.00000 0.02307 0.02267 -1.79908 D26 0.60686 0.00288 0.00000 -0.01316 -0.01350 0.59336 D27 2.84362 0.01260 0.00000 0.00259 0.00266 2.84627 D28 0.98656 0.00335 0.00000 0.00932 0.00905 0.99561 D29 -2.86801 -0.00709 0.00000 -0.02691 -0.02712 -2.89514 D30 -0.63126 0.00263 0.00000 -0.01116 -0.01096 -0.64222 D31 0.89088 0.00131 0.00000 0.01312 0.01218 0.90306 D32 -1.99760 -0.00155 0.00000 0.01123 0.01059 -1.98701 D33 -0.14049 0.00448 0.00000 -0.02346 -0.02327 -0.16376 D34 -3.02896 0.00162 0.00000 -0.02535 -0.02486 -3.05383 D35 3.00938 -0.00180 0.00000 0.01783 0.01738 3.02676 D36 0.12090 -0.00466 0.00000 0.01594 0.01580 0.13670 D37 -1.15389 0.00557 0.00000 0.05050 0.05031 -1.10358 D38 0.22690 0.00101 0.00000 0.00766 0.00827 0.23517 D39 3.00178 -0.00301 0.00000 0.01590 0.01607 3.01784 D40 1.73624 0.00884 0.00000 0.05164 0.05117 1.78741 D41 3.11704 0.00428 0.00000 0.00879 0.00913 3.12616 D42 -0.39127 0.00026 0.00000 0.01704 0.01692 -0.37435 Item Value Threshold Converged? Maximum Force 0.038482 0.000450 NO RMS Force 0.010292 0.000300 NO Maximum Displacement 0.214149 0.001800 NO RMS Displacement 0.067706 0.001200 NO Predicted change in Energy=-1.819225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606525 -0.144973 -0.250862 2 6 0 1.032233 0.464846 0.857544 3 6 0 0.305085 -0.209140 1.830294 4 6 0 -0.514151 0.170441 -1.952183 5 6 0 -1.199076 -0.437382 -0.942843 6 6 0 -1.517128 0.195756 0.294087 7 1 0 2.365223 0.457171 -0.723605 8 1 0 1.087392 1.538150 0.930337 9 1 0 -1.307482 -1.507431 -0.988845 10 1 0 -1.473215 1.233547 0.574824 11 1 0 -2.163442 -0.360104 0.953185 12 1 0 1.661533 -1.216433 -0.347316 13 1 0 0.307967 0.322127 2.766942 14 1 0 0.268508 -1.283495 1.866377 15 1 0 -0.230039 1.201344 -2.064767 16 1 0 -0.229703 -0.424381 -2.802561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389336 0.000000 3 C 2.455417 1.388972 0.000000 4 C 2.737014 3.220643 3.888748 0.000000 5 C 2.904434 3.005685 3.163049 1.362842 0.000000 6 C 3.189087 2.624716 2.417506 2.460149 1.425488 7 H 1.077815 2.068079 3.348214 3.143631 3.681374 8 H 2.120763 1.077183 2.115408 3.569943 3.555202 9 H 3.300356 3.573974 3.497638 2.091088 1.076509 10 H 3.473741 2.635925 2.611495 2.904439 2.273867 11 H 3.963416 3.301822 2.624069 3.382721 2.128590 12 H 1.077198 2.162037 2.756188 3.038523 3.024013 13 H 3.318370 2.047127 1.076830 4.792601 4.075602 14 H 2.751223 2.158175 1.075583 4.160275 3.280461 15 H 2.911321 3.267363 4.177000 1.075247 2.209790 16 H 3.156100 3.972351 4.668584 1.076042 2.097237 6 7 8 9 10 6 C 0.000000 7 H 4.022025 0.000000 8 H 2.998393 2.353061 0.000000 9 H 2.142594 4.173580 4.323684 0.000000 10 H 1.075989 4.125807 2.603052 3.159982 0.000000 11 H 1.077549 4.897792 3.764546 2.412572 1.777440 12 H 3.536886 1.854110 3.090269 3.051440 4.084041 13 H 3.076029 4.053943 2.336521 4.479161 2.967941 14 H 2.801567 3.759540 3.083573 3.268973 3.322230 15 H 2.869146 3.014613 3.289333 3.107403 2.917871 16 H 3.410464 3.439889 4.418235 2.371534 3.962547 11 12 13 14 15 11 H 0.000000 12 H 4.129774 0.000000 13 H 3.140544 3.727990 0.000000 14 H 2.756982 2.616382 1.841357 0.000000 15 H 3.909502 3.517574 4.940433 4.677272 0.000000 16 H 4.224820 3.198804 5.644973 4.773393 1.785307 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661680 1.503803 0.243501 2 6 0 -1.323272 0.456960 -0.386317 3 6 0 -1.735929 -0.704124 0.254653 4 6 0 1.888615 0.623444 -0.217166 5 6 0 1.419879 -0.518353 0.360697 6 6 0 0.512925 -1.415278 -0.275679 7 1 0 -0.686699 2.423445 -0.318030 8 1 0 -1.458562 0.512486 -1.453527 9 1 0 1.560458 -0.633027 1.421809 10 1 0 0.208724 -1.481047 -1.305674 11 1 0 0.318618 -2.336465 0.248506 12 1 0 -0.564625 1.554193 1.315134 13 1 0 -2.553654 -1.174619 -0.264502 14 1 0 -1.702736 -0.801662 1.325289 15 1 0 1.791270 0.969236 -1.230630 16 1 0 2.483971 1.288743 0.383496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7540789 2.8893013 2.0545621 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 219.4419400706 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= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.002382 -0.004049 0.019513 Ang= -2.30 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=4724011. 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) = -231.557158408 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0032 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 0.003385272 0.031475918 0.029235822 2 6 0.033391735 -0.031596087 -0.037984947 3 6 -0.015379220 0.013242860 -0.024172652 4 6 0.015758965 -0.019488925 0.007512199 5 6 0.011816564 0.035921028 0.014438268 6 6 -0.000951640 -0.030098969 0.033915911 7 1 -0.005644841 -0.006754635 -0.014097400 8 1 0.005705415 -0.002087040 0.003364538 9 1 -0.007851267 0.003505097 -0.001576082 10 1 -0.000420455 -0.000426657 -0.020022260 11 1 -0.003946055 0.002526223 -0.002808360 12 1 -0.002323809 0.005060779 -0.000927732 13 1 -0.023942750 -0.004347285 0.003064729 14 1 0.001677106 0.003510422 -0.001416881 15 1 -0.010582701 -0.000075429 0.011637098 16 1 -0.000692319 -0.000367298 -0.000162250 ------------------------------------------------------------------- Cartesian Forces: Max 0.037984947 RMS 0.016150366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036652894 RMS 0.008531899 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13846 -0.00213 0.00406 0.00614 0.00799 Eigenvalues --- 0.01102 0.01538 0.01697 0.01907 0.01979 Eigenvalues --- 0.02085 0.02226 0.02446 0.02731 0.02986 Eigenvalues --- 0.03522 0.05089 0.06177 0.06899 0.07139 Eigenvalues --- 0.07316 0.07518 0.07861 0.08310 0.11865 Eigenvalues --- 0.13853 0.14705 0.21985 0.37237 0.38043 Eigenvalues --- 0.38072 0.38303 0.38405 0.38559 0.38700 Eigenvalues --- 0.38779 0.38907 0.39008 0.39094 0.42533 Eigenvalues --- 0.46927 0.550341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A10 A16 A25 D1 1 0.26918 -0.26524 0.26357 -0.23150 0.18953 D19 D16 D2 R13 R7 1 0.18825 0.18218 0.18113 -0.18071 0.17777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04290 0.14350 -0.03611 -0.13846 2 R2 -0.63266 0.01870 -0.02859 -0.00213 3 R3 0.00191 0.00197 0.01442 0.00406 4 R4 0.00168 -0.00418 -0.00675 0.00614 5 R5 -0.03978 -0.16194 -0.00662 0.00799 6 R6 -0.00002 -0.00073 -0.00114 0.01102 7 R7 0.66282 0.17777 -0.00436 0.01538 8 R8 -0.00157 -0.00429 -0.01372 0.01697 9 R9 -0.00114 0.00228 -0.00397 0.01907 10 R10 -0.03797 0.13401 0.00072 0.01979 11 R11 -0.00112 -0.00434 0.00728 0.02085 12 R12 -0.00151 -0.00084 0.00219 0.02226 13 R13 0.03151 -0.18071 -0.00478 0.02446 14 R14 0.00003 -0.00075 0.00096 0.02731 15 R15 0.00178 0.00279 0.00289 0.02986 16 R16 0.00193 0.00245 -0.01661 0.03522 17 A1 0.09638 0.26918 0.01154 0.05089 18 A2 -0.01119 -0.11745 -0.00824 0.06177 19 A3 -0.00580 0.00411 0.02218 0.06899 20 A4 -0.02206 -0.06767 0.00784 0.07139 21 A5 0.00946 0.00171 -0.00251 0.07316 22 A6 -0.01398 0.02467 -0.01059 0.07518 23 A7 -0.01615 0.00383 0.00038 0.07861 24 A8 0.00500 -0.02687 0.00254 0.08310 25 A9 0.01150 0.02356 -0.00235 0.11865 26 A10 -0.07095 -0.26524 -0.00036 0.13853 27 A11 0.01978 0.15264 -0.00332 0.14705 28 A12 0.00808 -0.00688 0.03538 0.21985 29 A13 0.00719 0.04074 -0.00100 0.37237 30 A14 -0.00894 0.00620 0.00209 0.38043 31 A15 0.00980 -0.02842 0.00760 0.38072 32 A16 -0.07011 0.26357 -0.00275 0.38303 33 A17 0.00562 -0.03932 0.00157 0.38405 34 A18 0.02541 -0.09852 -0.00646 0.38559 35 A19 -0.00355 0.06159 -0.00193 0.38700 36 A20 -0.00929 -0.09820 -0.00289 0.38779 37 A21 0.01461 0.03046 -0.00718 0.38907 38 A22 -0.00399 -0.04881 -0.00482 0.39008 39 A23 0.00078 -0.01693 -0.00609 0.39094 40 A24 0.00578 0.06488 -0.03143 0.42533 41 A25 0.08656 -0.23150 0.00219 0.46927 42 A26 0.00106 0.01258 -0.00413 0.55034 43 A27 -0.02911 0.06299 0.000001000.00000 44 A28 -0.01104 -0.01350 0.000001000.00000 45 A29 0.00099 0.08625 0.000001000.00000 46 A30 -0.01239 -0.01534 0.000001000.00000 47 D1 0.09052 0.18953 0.000001000.00000 48 D2 0.08500 0.18113 0.000001000.00000 49 D3 0.06590 0.16388 0.000001000.00000 50 D4 0.06038 0.15547 0.000001000.00000 51 D5 -0.00435 -0.02150 0.000001000.00000 52 D6 -0.00987 -0.02990 0.000001000.00000 53 D7 0.01038 0.08982 0.000001000.00000 54 D8 0.04586 0.05141 0.000001000.00000 55 D9 0.08311 0.01684 0.000001000.00000 56 D10 -0.08655 -0.04746 0.000001000.00000 57 D11 -0.05107 -0.08587 0.000001000.00000 58 D12 -0.01382 -0.12045 0.000001000.00000 59 D13 -0.02880 0.02459 0.000001000.00000 60 D14 0.00668 -0.01383 0.000001000.00000 61 D15 0.04393 -0.04840 0.000001000.00000 62 D16 0.07179 0.18218 0.000001000.00000 63 D17 0.05264 0.15239 0.000001000.00000 64 D18 -0.01414 -0.03948 0.000001000.00000 65 D19 0.07700 0.18825 0.000001000.00000 66 D20 0.05784 0.15846 0.000001000.00000 67 D21 -0.00893 -0.03341 0.000001000.00000 68 D22 -0.00326 0.14402 0.000001000.00000 69 D23 0.03636 0.08888 0.000001000.00000 70 D24 0.08946 0.00076 0.000001000.00000 71 D25 -0.08433 -0.01515 0.000001000.00000 72 D26 -0.04472 -0.07029 0.000001000.00000 73 D27 0.00839 -0.15841 0.000001000.00000 74 D28 -0.05053 0.05151 0.000001000.00000 75 D29 -0.01091 -0.00363 0.000001000.00000 76 D30 0.04219 -0.09175 0.000001000.00000 77 D31 -0.06378 0.15802 0.000001000.00000 78 D32 -0.07674 0.15259 0.000001000.00000 79 D33 0.02022 -0.05207 0.000001000.00000 80 D34 0.00726 -0.05750 0.000001000.00000 81 D35 -0.02974 0.11883 0.000001000.00000 82 D36 -0.04269 0.11339 0.000001000.00000 83 D37 -0.08773 0.13292 0.000001000.00000 84 D38 0.00572 -0.06560 0.000001000.00000 85 D39 -0.07851 0.14499 0.000001000.00000 86 D40 -0.07547 0.12757 0.000001000.00000 87 D41 0.01797 -0.07096 0.000001000.00000 88 D42 -0.06625 0.13963 0.000001000.00000 RFO step: Lambda0=8.853371333D-03 Lambda=-4.71911962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.06341874 RMS(Int)= 0.00691383 Iteration 2 RMS(Cart)= 0.01024670 RMS(Int)= 0.00055605 Iteration 3 RMS(Cart)= 0.00001911 RMS(Int)= 0.00055591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.02762 0.00000 -0.00193 -0.00202 2.62344 R2 6.02650 0.00032 0.00000 -0.03849 -0.03790 5.98860 R3 2.03678 -0.00156 0.00000 -0.00181 -0.00181 2.03496 R4 2.03561 -0.00507 0.00000 -0.00378 -0.00378 2.03183 R5 2.62478 0.02226 0.00000 -0.00618 -0.00617 2.61861 R6 2.03558 -0.00156 0.00000 -0.00012 -0.00012 2.03546 R7 7.34867 -0.03665 0.00000 -0.26511 -0.26556 7.08311 R8 2.03491 0.00046 0.00000 -0.00158 -0.00158 2.03333 R9 2.03256 -0.00361 0.00000 -0.00214 -0.00214 2.03041 R10 2.57540 0.00519 0.00000 0.01477 0.01475 2.59014 R11 2.03192 -0.00409 0.00000 -0.00353 -0.00353 2.02839 R12 2.03343 0.00015 0.00000 -0.00154 -0.00154 2.03189 R13 2.69378 -0.00329 0.00000 -0.03300 -0.03302 2.66077 R14 2.03431 -0.00263 0.00000 -0.00033 -0.00033 2.03398 R15 2.03333 -0.00565 0.00000 -0.00298 -0.00298 2.03035 R16 2.03627 -0.00065 0.00000 -0.00145 -0.00145 2.03482 A1 0.94209 -0.01157 0.00000 0.02536 0.02565 0.96774 A2 1.97760 0.01330 0.00000 0.01462 0.01401 1.99161 A3 2.12838 -0.00487 0.00000 -0.01073 -0.01071 2.11766 A4 2.35285 0.00777 0.00000 0.02316 0.02245 2.37530 A5 1.74324 -0.00513 0.00000 -0.02601 -0.02582 1.71742 A6 2.07199 -0.00344 0.00000 -0.00792 -0.00766 2.06433 A7 2.16777 0.01512 0.00000 0.00929 0.00802 2.17578 A8 2.06019 -0.00724 0.00000 -0.00595 -0.00557 2.05463 A9 2.05214 -0.00813 0.00000 -0.00565 -0.00518 2.04697 A10 0.90425 0.00267 0.00000 -0.01809 -0.01848 0.88577 A11 1.94805 0.00399 0.00000 0.02680 0.02710 1.97514 A12 2.12467 -0.00435 0.00000 -0.00677 -0.00743 2.11724 A13 2.49552 -0.00273 0.00000 0.00896 0.00904 2.50456 A14 1.69407 -0.00060 0.00000 -0.01538 -0.01537 1.67870 A15 2.05297 0.00099 0.00000 0.00050 0.00023 2.05320 A16 0.85259 -0.01267 0.00000 0.04567 0.04533 0.89792 A17 1.71102 -0.00208 0.00000 -0.02015 -0.01892 1.69209 A18 2.29034 0.00426 0.00000 -0.00313 -0.00336 2.28698 A19 2.26262 -0.01356 0.00000 -0.02396 -0.02493 2.23769 A20 2.06191 0.00955 0.00000 0.00543 0.00579 2.06770 A21 1.95778 0.00416 0.00000 0.01647 0.01587 1.97364 A22 2.16119 0.01819 0.00000 0.00479 0.00566 2.16685 A23 2.05136 -0.00724 0.00000 -0.00857 -0.00902 2.04234 A24 2.04441 -0.01025 0.00000 0.00047 -0.00008 2.04432 A25 1.14365 -0.00418 0.00000 -0.06082 -0.06043 1.08322 A26 1.67866 -0.00441 0.00000 -0.00961 -0.01113 1.66753 A27 2.26127 0.00860 0.00000 0.05313 0.05241 2.31368 A28 2.27271 -0.01245 0.00000 -0.03886 -0.03955 2.23316 A29 2.02135 0.00622 0.00000 0.02572 0.02686 2.04821 A30 1.94167 0.00446 0.00000 0.01451 0.01396 1.95563 D1 1.18774 -0.01499 0.00000 -0.04948 -0.04896 1.13878 D2 -1.86736 -0.01105 0.00000 -0.01676 -0.01641 -1.88377 D3 -2.83599 -0.01273 0.00000 -0.03044 -0.02976 -2.86575 D4 0.39210 -0.00879 0.00000 0.00228 0.00280 0.39490 D5 -0.17823 -0.00260 0.00000 -0.04068 -0.04062 -0.21885 D6 3.04986 0.00134 0.00000 -0.00796 -0.00806 3.04180 D7 3.11264 -0.00297 0.00000 0.01748 0.01904 3.13168 D8 0.81531 0.00773 0.00000 0.04063 0.04073 0.85605 D9 -1.35267 -0.00006 0.00000 -0.00720 -0.00710 -1.35977 D10 1.57457 -0.00660 0.00000 -0.01414 -0.01346 1.56111 D11 -0.72275 0.00411 0.00000 0.00901 0.00823 -0.71453 D12 -2.89074 -0.00369 0.00000 -0.03882 -0.03961 -2.93034 D13 -1.03237 -0.00230 0.00000 0.01697 0.01798 -1.01438 D14 2.95350 0.00841 0.00000 0.04011 0.03967 2.99317 D15 0.78551 0.00062 0.00000 -0.00771 -0.00816 0.77735 D16 -1.09367 -0.00255 0.00000 0.07561 0.07566 -1.01801 D17 2.72239 0.00505 0.00000 0.07795 0.07816 2.80055 D18 0.16977 0.00337 0.00000 0.04230 0.04233 0.21210 D19 1.96180 -0.00644 0.00000 0.04301 0.04321 2.00501 D20 -0.50533 0.00115 0.00000 0.04535 0.04571 -0.45962 D21 -3.05795 -0.00053 0.00000 0.00971 0.00988 -3.04807 D22 -3.10188 -0.00371 0.00000 0.03125 0.03075 -3.07113 D23 -0.70944 -0.01264 0.00000 -0.01574 -0.01596 -0.72541 D24 1.54347 -0.00477 0.00000 -0.01721 -0.01696 1.52651 D25 -1.79908 0.01189 0.00000 0.04649 0.04601 -1.75307 D26 0.59336 0.00297 0.00000 -0.00050 -0.00071 0.59265 D27 2.84627 0.01084 0.00000 -0.00197 -0.00170 2.84457 D28 0.99561 0.00265 0.00000 0.01951 0.01898 1.01459 D29 -2.89514 -0.00628 0.00000 -0.02748 -0.02774 -2.92287 D30 -0.64222 0.00160 0.00000 -0.02895 -0.02873 -0.67096 D31 0.90306 -0.00044 0.00000 0.00385 0.00248 0.90554 D32 -1.98701 -0.00202 0.00000 0.01950 0.01838 -1.96863 D33 -0.16376 0.00199 0.00000 -0.05693 -0.05650 -0.22026 D34 -3.05383 0.00041 0.00000 -0.04129 -0.04060 -3.09443 D35 3.02676 -0.00257 0.00000 -0.00002 -0.00028 3.02648 D36 0.13670 -0.00414 0.00000 0.01562 0.01562 0.15232 D37 -1.10358 0.00484 0.00000 0.08275 0.08246 -1.02112 D38 0.23517 0.00259 0.00000 0.03517 0.03600 0.27117 D39 3.01784 -0.00236 0.00000 0.04515 0.04523 3.06308 D40 1.78741 0.00678 0.00000 0.06596 0.06536 1.85277 D41 3.12616 0.00454 0.00000 0.01838 0.01890 -3.13813 D42 -0.37435 -0.00042 0.00000 0.02836 0.02813 -0.34622 Item Value Threshold Converged? Maximum Force 0.036653 0.000450 NO RMS Force 0.008532 0.000300 NO Maximum Displacement 0.246575 0.001800 NO RMS Displacement 0.069944 0.001200 NO Predicted change in Energy=-1.564693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543320 -0.126960 -0.321584 2 6 0 1.030445 0.467669 0.823255 3 6 0 0.304920 -0.196840 1.799077 4 6 0 -0.414314 0.156766 -1.862454 5 6 0 -1.180106 -0.440515 -0.895248 6 6 0 -1.545971 0.176591 0.316294 7 1 0 2.293145 0.460275 -0.824112 8 1 0 1.110168 1.538289 0.910476 9 1 0 -1.303902 -1.507779 -0.959451 10 1 0 -1.498095 1.220233 0.567067 11 1 0 -2.212187 -0.365121 0.966032 12 1 0 1.577210 -1.196238 -0.429022 13 1 0 0.282488 0.325734 2.739384 14 1 0 0.254542 -1.269821 1.823808 15 1 0 -0.142214 1.191474 -1.948932 16 1 0 -0.099221 -0.433714 -2.703982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388266 0.000000 3 C 2.456771 1.385708 0.000000 4 C 2.507411 3.065457 3.748219 0.000000 5 C 2.800795 2.943567 3.086109 1.370645 0.000000 6 C 3.169029 2.641904 2.400811 2.455195 1.408017 7 H 1.076855 2.075641 3.356480 2.915579 3.588865 8 H 2.116281 1.077122 2.109196 3.452795 3.524437 9 H 3.228035 3.539720 3.452007 2.092245 1.076336 10 H 3.443085 2.650566 2.603231 2.864981 2.235523 11 H 3.977249 3.350908 2.656711 3.391909 2.129610 12 H 1.075196 2.153076 2.753533 2.802055 2.896769 13 H 3.341280 2.061827 1.075993 4.657359 3.992100 14 H 2.751325 2.149884 1.074448 4.008871 3.184216 15 H 2.688411 3.095811 4.021806 1.073377 2.202466 16 H 2.909959 3.811829 4.527360 1.075230 2.107101 6 7 8 9 10 6 C 0.000000 7 H 4.014948 0.000000 8 H 3.043411 2.360157 0.000000 9 H 2.126787 4.102475 4.313107 0.000000 10 H 1.074415 4.109308 2.649930 3.132094 0.000000 11 H 1.076780 4.917714 3.829373 2.416223 1.783941 12 H 3.492049 1.847348 3.080588 2.946051 4.035966 13 H 3.039222 4.093818 2.345261 4.422644 2.947807 14 H 2.757998 3.763059 3.074370 3.198736 3.294162 15 H 2.851626 2.780440 3.140853 3.100735 2.858232 16 H 3.404060 3.171205 4.291354 2.376607 3.923282 11 12 13 14 15 11 H 0.000000 12 H 4.122676 0.000000 13 H 3.137748 3.745863 0.000000 14 H 2.763877 2.613447 1.839797 0.000000 15 H 3.899332 3.311754 4.786458 4.522053 0.000000 16 H 4.235367 2.926996 5.509328 4.617912 1.792536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532200 1.496448 0.242512 2 6 0 -1.285795 0.502021 -0.366168 3 6 0 -1.715943 -0.656254 0.261174 4 6 0 1.773581 0.625503 -0.217855 5 6 0 1.367651 -0.559192 0.339268 6 6 0 0.480529 -1.460691 -0.279462 7 1 0 -0.516308 2.428503 -0.296596 8 1 0 -1.460737 0.583727 -1.425843 9 1 0 1.545153 -0.690280 1.392743 10 1 0 0.182995 -1.491647 -1.311393 11 1 0 0.293111 -2.394182 0.223452 12 1 0 -0.397978 1.522511 1.308979 13 1 0 -2.540375 -1.129532 -0.242891 14 1 0 -1.651916 -0.770391 1.327622 15 1 0 1.651485 0.959173 -1.230720 16 1 0 2.367628 1.295109 0.377842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6984429 3.1251280 2.1501899 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 222.1658470968 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.003334 -0.005907 0.011566 Ang= -1.54 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=4724143. 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) = -231.572861599 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163530 0.022795296 0.014690787 2 6 0.021478729 -0.023504779 -0.019281569 3 6 -0.004005555 0.012830641 -0.024916203 4 6 0.023644375 -0.015222650 0.013572306 5 6 0.000822586 0.026937945 0.016373542 6 6 -0.000941568 -0.023297209 0.020132509 7 1 -0.004593940 -0.005839928 -0.011366912 8 1 0.005596973 -0.001709735 0.002951928 9 1 -0.007067765 0.002651636 -0.002113609 10 1 -0.000288927 -0.000227720 -0.015741382 11 1 -0.001588888 0.000891340 -0.002052783 12 1 -0.000224956 0.003558648 -0.000154399 13 1 -0.021356616 -0.003292843 0.001671372 14 1 0.000602075 0.002537077 -0.000686015 15 1 -0.011688123 0.000858010 0.007322156 16 1 -0.000551932 0.000034270 -0.000401728 ------------------------------------------------------------------- Cartesian Forces: Max 0.026937945 RMS 0.012133285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032558650 RMS 0.006319367 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 --- -0.15151 0.00044 0.00473 0.00616 0.00809 Eigenvalues --- 0.01249 0.01527 0.01722 0.01921 0.01986 Eigenvalues --- 0.02110 0.02244 0.02509 0.02733 0.03001 Eigenvalues --- 0.03633 0.05095 0.06167 0.06951 0.07144 Eigenvalues --- 0.07307 0.07514 0.07857 0.08354 0.11868 Eigenvalues --- 0.13858 0.14670 0.22136 0.37252 0.38042 Eigenvalues --- 0.38079 0.38308 0.38405 0.38562 0.38703 Eigenvalues --- 0.38776 0.38907 0.39009 0.39086 0.42580 Eigenvalues --- 0.46970 0.550321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D16 1 0.28110 0.27792 -0.25358 -0.23417 0.19470 D19 R13 D17 D20 D2 1 0.19152 -0.18632 0.17076 0.16757 0.16739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04079 0.15330 -0.01078 -0.15151 2 R2 -0.63343 0.00300 -0.02155 0.00044 3 R3 0.00193 0.00171 0.01836 0.00473 4 R4 0.00176 -0.00441 0.00269 0.00616 5 R5 -0.04041 -0.16015 -0.00742 0.00809 6 R6 -0.00001 -0.00066 -0.00760 0.01249 7 R7 0.66831 0.06605 -0.00459 0.01527 8 R8 -0.00153 -0.00434 -0.01229 0.01722 9 R9 -0.00111 0.00202 -0.00486 0.01921 10 R10 -0.03638 0.14348 0.00188 0.01986 11 R11 -0.00104 -0.00439 -0.00762 0.02110 12 R12 -0.00148 -0.00100 0.00439 0.02244 13 R13 0.03465 -0.18632 -0.00807 0.02509 14 R14 0.00004 -0.00047 0.00158 0.02733 15 R15 0.00181 0.00266 0.00141 0.03001 16 R16 0.00193 0.00190 -0.01670 0.03633 17 A1 0.09024 0.27792 0.01054 0.05095 18 A2 -0.01055 -0.11788 -0.00741 0.06167 19 A3 -0.00547 0.00273 0.01834 0.06951 20 A4 -0.02180 -0.06119 0.00750 0.07144 21 A5 0.01013 -0.00532 -0.00136 0.07307 22 A6 -0.01438 0.02160 -0.00745 0.07514 23 A7 -0.01037 0.00134 0.00069 0.07857 24 A8 0.00343 -0.02609 0.00414 0.08354 25 A9 0.00743 0.02460 0.00160 0.11868 26 A10 -0.06906 -0.25358 -0.00031 0.13858 27 A11 0.01674 0.15238 -0.00229 0.14670 28 A12 0.00694 -0.01477 0.02476 0.22136 29 A13 0.00658 0.04272 -0.00406 0.37252 30 A14 -0.00688 0.00259 0.00243 0.38042 31 A15 0.00963 -0.02908 0.00456 0.38079 32 A16 -0.07098 0.28110 -0.00101 0.38308 33 A17 0.00451 -0.03748 0.00155 0.38405 34 A18 0.02401 -0.10097 -0.00441 0.38562 35 A19 0.00003 0.04830 -0.00054 0.38703 36 A20 -0.01091 -0.09436 -0.00392 0.38776 37 A21 0.01508 0.03076 -0.00515 0.38907 38 A22 -0.00565 -0.04539 -0.00365 0.39009 39 A23 0.00075 -0.01998 -0.00570 0.39086 40 A24 0.00733 0.06255 0.02086 0.42580 41 A25 0.08588 -0.23417 0.00241 0.46970 42 A26 0.00156 0.00459 -0.00147 0.55032 43 A27 -0.02796 0.07064 0.000001000.00000 44 A28 -0.00786 -0.02871 0.000001000.00000 45 A29 -0.00091 0.09533 0.000001000.00000 46 A30 -0.01260 -0.01214 0.000001000.00000 47 D1 0.08546 0.16735 0.000001000.00000 48 D2 0.07977 0.16739 0.000001000.00000 49 D3 0.06449 0.15467 0.000001000.00000 50 D4 0.05880 0.15471 0.000001000.00000 51 D5 -0.00334 -0.03727 0.000001000.00000 52 D6 -0.00903 -0.03723 0.000001000.00000 53 D7 0.00408 0.09810 0.000001000.00000 54 D8 0.04209 0.05892 0.000001000.00000 55 D9 0.08284 0.01512 0.000001000.00000 56 D10 -0.08784 -0.04446 0.000001000.00000 57 D11 -0.04984 -0.08364 0.000001000.00000 58 D12 -0.00908 -0.12744 0.000001000.00000 59 D13 -0.03374 0.03228 0.000001000.00000 60 D14 0.00427 -0.00689 0.000001000.00000 61 D15 0.04502 -0.05070 0.000001000.00000 62 D16 0.06768 0.19470 0.000001000.00000 63 D17 0.04880 0.17076 0.000001000.00000 64 D18 -0.01537 -0.02227 0.000001000.00000 65 D19 0.07310 0.19152 0.000001000.00000 66 D20 0.05422 0.16757 0.000001000.00000 67 D21 -0.00994 -0.02545 0.000001000.00000 68 D22 0.00056 0.14370 0.000001000.00000 69 D23 0.03939 0.07803 0.000001000.00000 70 D24 0.08944 -0.00608 0.000001000.00000 71 D25 -0.08373 -0.00059 0.000001000.00000 72 D26 -0.04490 -0.06625 0.000001000.00000 73 D27 0.00515 -0.15037 0.000001000.00000 74 D28 -0.04696 0.05025 0.000001000.00000 75 D29 -0.00813 -0.01541 0.000001000.00000 76 D30 0.04192 -0.09953 0.000001000.00000 77 D31 -0.06031 0.14770 0.000001000.00000 78 D32 -0.07221 0.15038 0.000001000.00000 79 D33 0.02053 -0.07644 0.000001000.00000 80 D34 0.00863 -0.07376 0.000001000.00000 81 D35 -0.03330 0.11599 0.000001000.00000 82 D36 -0.04519 0.11867 0.000001000.00000 83 D37 -0.08580 0.15340 0.000001000.00000 84 D38 0.00529 -0.04300 0.000001000.00000 85 D39 -0.07544 0.15764 0.000001000.00000 86 D40 -0.07481 0.13912 0.000001000.00000 87 D41 0.01628 -0.05727 0.000001000.00000 88 D42 -0.06446 0.14337 0.000001000.00000 RFO step: Lambda0=7.627587176D-04 Lambda=-4.03255788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04534536 RMS(Int)= 0.00824636 Iteration 2 RMS(Cart)= 0.01284731 RMS(Int)= 0.00036551 Iteration 3 RMS(Cart)= 0.00003045 RMS(Int)= 0.00036494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62344 -0.01422 0.00000 -0.00254 -0.00274 2.62070 R2 5.98860 0.00055 0.00000 -0.01119 -0.01059 5.97800 R3 2.03496 -0.00108 0.00000 -0.00209 -0.00209 2.03287 R4 2.03183 -0.00353 0.00000 -0.00290 -0.00290 2.02892 R5 2.61861 0.01260 0.00000 0.00022 -0.00007 2.61853 R6 2.03546 -0.00105 0.00000 -0.00014 -0.00014 2.03532 R7 7.08311 -0.03256 0.00000 -0.27940 -0.27956 6.80355 R8 2.03333 0.00031 0.00000 -0.00158 -0.00158 2.03175 R9 2.03041 -0.00258 0.00000 -0.00241 -0.00241 2.02800 R10 2.59014 0.00784 0.00000 0.01344 0.01311 2.60326 R11 2.02839 -0.00273 0.00000 -0.00244 -0.00244 2.02595 R12 2.03189 0.00013 0.00000 -0.00145 -0.00145 2.03044 R13 2.66077 -0.00835 0.00000 -0.03011 -0.03025 2.63051 R14 2.03398 -0.00169 0.00000 -0.00029 -0.00029 2.03369 R15 2.03035 -0.00391 0.00000 -0.00291 -0.00291 2.02744 R16 2.03482 -0.00070 0.00000 -0.00239 -0.00239 2.03243 A1 0.96774 -0.00639 0.00000 -0.00587 -0.00588 0.96186 A2 1.99161 0.00918 0.00000 0.02426 0.02411 2.01571 A3 2.11766 -0.00358 0.00000 -0.00948 -0.00958 2.10808 A4 2.37530 0.00538 0.00000 0.02166 0.02147 2.39677 A5 1.71742 -0.00362 0.00000 -0.01353 -0.01346 1.70396 A6 2.06433 -0.00275 0.00000 -0.01225 -0.01211 2.05222 A7 2.17578 0.00937 0.00000 0.00392 0.00306 2.17885 A8 2.05463 -0.00468 0.00000 -0.00418 -0.00401 2.05062 A9 2.04697 -0.00500 0.00000 -0.00292 -0.00268 2.04428 A10 0.88577 -0.00069 0.00000 0.00302 0.00261 0.88839 A11 1.97514 0.00526 0.00000 0.02276 0.02377 1.99892 A12 2.11724 -0.00368 0.00000 -0.00677 -0.00713 2.11011 A13 2.50456 -0.00185 0.00000 -0.01544 -0.01590 2.48867 A14 1.67870 -0.00053 0.00000 -0.00387 -0.00414 1.67457 A15 2.05320 0.00032 0.00000 0.00244 0.00155 2.05475 A16 0.89792 -0.00632 0.00000 0.02325 0.02256 0.92048 A17 1.69209 -0.00200 0.00000 -0.01509 -0.01413 1.67797 A18 2.28698 0.00295 0.00000 0.01414 0.01415 2.30113 A19 2.23769 -0.00979 0.00000 -0.03424 -0.03490 2.20279 A20 2.06770 0.00614 0.00000 0.01308 0.01298 2.08067 A21 1.97364 0.00363 0.00000 0.01639 0.01578 1.98943 A22 2.16685 0.01084 0.00000 -0.00062 -0.00065 2.16620 A23 2.04234 -0.00429 0.00000 -0.00378 -0.00382 2.03852 A24 2.04432 -0.00619 0.00000 0.00066 0.00058 2.04490 A25 1.08322 -0.00565 0.00000 -0.03632 -0.03606 1.04716 A26 1.66753 -0.00365 0.00000 -0.01132 -0.01228 1.65525 A27 2.31368 0.00700 0.00000 0.03212 0.03191 2.34559 A28 2.23316 -0.01020 0.00000 -0.04262 -0.04276 2.19040 A29 2.04821 0.00591 0.00000 0.02586 0.02602 2.07423 A30 1.95563 0.00344 0.00000 0.01500 0.01489 1.97052 D1 1.13878 -0.01062 0.00000 -0.05998 -0.05986 1.07892 D2 -1.88377 -0.00702 0.00000 -0.02725 -0.02705 -1.91081 D3 -2.86575 -0.00890 0.00000 -0.04638 -0.04624 -2.91199 D4 0.39490 -0.00530 0.00000 -0.01365 -0.01343 0.38147 D5 -0.21885 -0.00347 0.00000 -0.04392 -0.04402 -0.26287 D6 3.04180 0.00013 0.00000 -0.01119 -0.01120 3.03059 D7 3.13168 -0.00123 0.00000 -0.00298 -0.00255 3.12913 D8 0.85605 0.00671 0.00000 0.02849 0.02833 0.88438 D9 -1.35977 0.00003 0.00000 -0.00750 -0.00748 -1.36725 D10 1.56111 -0.00556 0.00000 -0.02073 -0.02049 1.54062 D11 -0.71453 0.00238 0.00000 0.01074 0.01039 -0.70413 D12 -2.93034 -0.00430 0.00000 -0.02525 -0.02542 -2.95576 D13 -1.01438 -0.00139 0.00000 -0.00345 -0.00304 -1.01743 D14 2.99317 0.00655 0.00000 0.02802 0.02783 3.02100 D15 0.77735 -0.00012 0.00000 -0.00797 -0.00797 0.76938 D16 -1.01801 0.00063 0.00000 0.03615 0.03646 -0.98155 D17 2.80055 0.00692 0.00000 0.07532 0.07585 2.87639 D18 0.21210 0.00312 0.00000 0.04013 0.03998 0.25208 D19 2.00501 -0.00294 0.00000 0.00347 0.00367 2.00868 D20 -0.45962 0.00335 0.00000 0.04263 0.04306 -0.41656 D21 -3.04807 -0.00045 0.00000 0.00744 0.00719 -3.04088 D22 -3.07113 -0.00205 0.00000 -0.00402 -0.00399 -3.07512 D23 -0.72541 -0.01008 0.00000 -0.05168 -0.05181 -0.77722 D24 1.52651 -0.00423 0.00000 -0.03195 -0.03168 1.49483 D25 -1.75307 0.00988 0.00000 0.06617 0.06578 -1.68729 D26 0.59265 0.00185 0.00000 0.01852 0.01795 0.61061 D27 2.84457 0.00770 0.00000 0.03825 0.03808 2.88266 D28 1.01459 0.00218 0.00000 0.00303 0.00311 1.01770 D29 -2.92287 -0.00585 0.00000 -0.04463 -0.04472 -2.96759 D30 -0.67096 0.00000 0.00000 -0.02490 -0.02458 -0.69554 D31 0.90554 -0.00030 0.00000 -0.01613 -0.01693 0.88861 D32 -1.96863 -0.00077 0.00000 0.00031 -0.00035 -1.96897 D33 -0.22026 -0.00114 0.00000 -0.06133 -0.06086 -0.28112 D34 -3.09443 -0.00160 0.00000 -0.04488 -0.04427 -3.13870 D35 3.02648 -0.00113 0.00000 -0.00238 -0.00260 3.02388 D36 0.15232 -0.00159 0.00000 0.01406 0.01398 0.16630 D37 -1.02112 0.00557 0.00000 0.05852 0.05833 -0.96278 D38 0.27117 0.00261 0.00000 0.03974 0.04029 0.31147 D39 3.06308 0.00053 0.00000 0.03772 0.03775 3.10083 D40 1.85277 0.00631 0.00000 0.04144 0.04108 1.89385 D41 -3.13813 0.00335 0.00000 0.02266 0.02304 -3.11509 D42 -0.34622 0.00127 0.00000 0.02064 0.02050 -0.32573 Item Value Threshold Converged? Maximum Force 0.032559 0.000450 NO RMS Force 0.006319 0.000300 NO Maximum Displacement 0.199579 0.001800 NO RMS Displacement 0.056416 0.001200 NO Predicted change in Energy=-1.643940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523180 -0.122752 -0.370524 2 6 0 1.029964 0.467545 0.783404 3 6 0 0.275807 -0.184342 1.745884 4 6 0 -0.348349 0.152676 -1.783830 5 6 0 -1.162292 -0.443983 -0.846154 6 6 0 -1.544350 0.155518 0.350640 7 1 0 2.265783 0.446854 -0.900928 8 1 0 1.124621 1.536546 0.874540 9 1 0 -1.295982 -1.508771 -0.926917 10 1 0 -1.491760 1.205182 0.566290 11 1 0 -2.214367 -0.373174 1.005082 12 1 0 1.549109 -1.191167 -0.473300 13 1 0 0.196046 0.339976 2.681132 14 1 0 0.216726 -1.255668 1.767425 15 1 0 -0.109926 1.196218 -1.843320 16 1 0 -0.013983 -0.420614 -2.628817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386817 0.000000 3 C 2.457421 1.385668 0.000000 4 C 2.361338 2.930799 3.600283 0.000000 5 C 2.746119 2.879640 2.975602 1.377584 0.000000 6 C 3.163424 2.629019 2.318444 2.446709 1.392008 7 H 1.075750 2.089174 3.371057 2.774842 3.542356 8 H 2.112417 1.077047 2.107411 3.339412 3.480410 9 H 3.190344 3.498720 3.371720 2.095880 1.076183 10 H 3.425038 2.636350 2.538998 2.817484 2.196199 11 H 3.990522 3.358815 2.604883 3.396553 2.130482 12 H 1.073660 2.144793 2.749504 2.669035 2.837075 13 H 3.359763 2.076792 1.075156 4.501926 3.860236 14 H 2.749754 2.144555 1.073171 3.861885 3.064526 15 H 2.564341 2.954656 3.864857 1.072085 2.189080 16 H 2.747996 3.677215 4.390651 1.074461 2.120624 6 7 8 9 10 6 C 0.000000 7 H 4.020996 0.000000 8 H 3.050429 2.375283 0.000000 9 H 2.112745 4.063412 4.287017 0.000000 10 H 1.072877 4.104500 2.655234 3.103793 0.000000 11 H 1.075516 4.937314 3.848755 2.421906 1.790505 12 H 3.473027 1.838369 3.072016 2.898479 4.008754 13 H 2.914481 4.138404 2.357499 4.319957 2.840744 14 H 2.664604 3.770587 3.068872 3.100294 3.227605 15 H 2.820299 2.663390 3.004445 3.092489 2.777726 16 H 3.398693 2.989221 4.171380 2.392503 3.877595 11 12 13 14 15 11 H 0.000000 12 H 4.125346 0.000000 13 H 3.021228 3.758406 0.000000 14 H 2.696327 2.607729 1.838850 0.000000 15 H 3.873637 3.213869 4.614914 4.376748 0.000000 16 H 4.248432 2.771870 5.368256 4.480791 1.800100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451834 1.507726 0.248219 2 6 0 -1.244276 0.539848 -0.350539 3 6 0 -1.658578 -0.632962 0.260155 4 6 0 1.682858 0.616385 -0.225611 5 6 0 1.316055 -0.592264 0.324262 6 6 0 0.430656 -1.485076 -0.272934 7 1 0 -0.400102 2.449164 -0.269715 8 1 0 -1.441428 0.640919 -1.404553 9 1 0 1.523355 -0.731977 1.371007 10 1 0 0.147986 -1.483860 -1.307903 11 1 0 0.232804 -2.423477 0.213883 12 1 0 -0.304597 1.516634 1.311698 13 1 0 -2.462975 -1.138348 -0.243323 14 1 0 -1.576436 -0.759889 1.322623 15 1 0 1.546243 0.915475 -1.246026 16 1 0 2.285864 1.293419 0.350996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6353459 3.3857360 2.2481965 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 225.0176200492 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.001997 -0.004971 0.008898 Ang= -1.19 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=4724268. 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) = -231.588906982 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0026 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 -0.004549874 0.016766450 0.008229591 2 6 0.019912980 -0.017456492 -0.006649919 3 6 -0.000167723 0.012371289 -0.026379816 4 6 0.023454741 -0.012371953 0.018568501 5 6 -0.002607212 0.015942793 0.006404582 6 6 0.000889206 -0.014021567 0.018468841 7 1 -0.003754127 -0.004227474 -0.008632643 8 1 0.004935962 -0.001302065 0.002727256 9 1 -0.005942070 0.001783315 -0.002419005 10 1 -0.002206247 0.000472841 -0.011825429 11 1 -0.001755862 0.000116597 -0.002238425 12 1 0.001082121 0.001920263 0.000282084 13 1 -0.017726509 -0.002866382 0.000358815 14 1 0.000886842 0.001363526 0.000521290 15 1 -0.011010438 0.001282979 0.003349139 16 1 -0.001441789 0.000225880 -0.000764861 ------------------------------------------------------------------- Cartesian Forces: Max 0.026379816 RMS 0.009849970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026148213 RMS 0.004597553 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 --- -0.15208 0.00291 0.00511 0.00624 0.00890 Eigenvalues --- 0.01224 0.01539 0.01704 0.01967 0.01996 Eigenvalues --- 0.02103 0.02253 0.02567 0.02736 0.03035 Eigenvalues --- 0.03687 0.05099 0.06180 0.07004 0.07248 Eigenvalues --- 0.07333 0.07535 0.07862 0.08365 0.11858 Eigenvalues --- 0.13860 0.14617 0.22306 0.37287 0.38046 Eigenvalues --- 0.38081 0.38310 0.38405 0.38563 0.38702 Eigenvalues --- 0.38793 0.38908 0.39011 0.39117 0.42563 Eigenvalues --- 0.46988 0.552111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D16 1 0.28623 0.28019 -0.24932 -0.23544 0.19264 D19 R13 D17 D20 D2 1 0.18749 -0.18493 0.17750 0.17236 0.16284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03951 0.15611 -0.00212 -0.15208 2 R2 -0.63661 -0.00054 0.01126 0.00291 3 R3 0.00192 0.00161 -0.02113 0.00511 4 R4 0.00174 -0.00444 -0.00558 0.00624 5 R5 -0.03960 -0.15876 -0.00991 0.00890 6 R6 0.00000 -0.00063 -0.00091 0.01224 7 R7 0.66980 0.03510 0.00340 0.01539 8 R8 -0.00153 -0.00445 0.00903 0.01704 9 R9 -0.00112 0.00195 -0.00376 0.01967 10 R10 -0.03543 0.14541 -0.00410 0.01996 11 R11 -0.00107 -0.00441 -0.00626 0.02103 12 R12 -0.00150 -0.00112 0.00407 0.02253 13 R13 0.03537 -0.18493 -0.00844 0.02567 14 R14 0.00004 -0.00040 -0.00107 0.02736 15 R15 0.00178 0.00266 -0.00058 0.03035 16 R16 0.00193 0.00176 -0.01458 0.03687 17 A1 0.08526 0.28019 0.00522 0.05099 18 A2 -0.00971 -0.11978 -0.00448 0.06180 19 A3 -0.00553 0.00443 0.00944 0.07004 20 A4 -0.02095 -0.06161 -0.00806 0.07248 21 A5 0.00989 -0.00702 0.00484 0.07333 22 A6 -0.01393 0.02193 -0.00672 0.07535 23 A7 -0.00690 -0.00260 -0.00034 0.07862 24 A8 0.00303 -0.02418 0.00366 0.08365 25 A9 0.00446 0.02637 0.00099 0.11858 26 A10 -0.06901 -0.24932 0.00010 0.13860 27 A11 0.01253 0.14563 -0.00152 0.14617 28 A12 0.00674 -0.01593 0.01401 0.22306 29 A13 0.00879 0.04547 -0.00120 0.37287 30 A14 -0.00666 0.00129 0.00075 0.38046 31 A15 0.01030 -0.02908 0.00266 0.38081 32 A16 -0.07102 0.28623 -0.00099 0.38310 33 A17 0.00200 -0.02986 0.00085 0.38405 34 A18 0.02262 -0.10267 -0.00244 0.38563 35 A19 0.00288 0.04063 -0.00067 0.38702 36 A20 -0.01075 -0.09575 0.00120 0.38793 37 A21 0.01500 0.02990 -0.00271 0.38908 38 A22 -0.00410 -0.03942 -0.00184 0.39011 39 A23 -0.00089 -0.02395 -0.00298 0.39117 40 A24 0.00703 0.05982 -0.01216 0.42563 41 A25 0.08302 -0.23544 0.00128 0.46988 42 A26 0.00333 -0.00251 -0.00402 0.55211 43 A27 -0.02667 0.07400 0.000001000.00000 44 A28 -0.00606 -0.03409 0.000001000.00000 45 A29 -0.00101 0.10016 0.000001000.00000 46 A30 -0.01369 -0.01090 0.000001000.00000 47 D1 0.08156 0.16167 0.000001000.00000 48 D2 0.07638 0.16284 0.000001000.00000 49 D3 0.06281 0.15360 0.000001000.00000 50 D4 0.05763 0.15477 0.000001000.00000 51 D5 -0.00347 -0.04136 0.000001000.00000 52 D6 -0.00865 -0.04019 0.000001000.00000 53 D7 0.00241 0.10469 0.000001000.00000 54 D8 0.04125 0.06109 0.000001000.00000 55 D9 0.08367 0.01584 0.000001000.00000 56 D10 -0.08747 -0.04311 0.000001000.00000 57 D11 -0.04863 -0.08671 0.000001000.00000 58 D12 -0.00621 -0.13196 0.000001000.00000 59 D13 -0.03608 0.03581 0.000001000.00000 60 D14 0.00276 -0.00779 0.000001000.00000 61 D15 0.04518 -0.05305 0.000001000.00000 62 D16 0.06618 0.19264 0.000001000.00000 63 D17 0.04715 0.17750 0.000001000.00000 64 D18 -0.01500 -0.01741 0.000001000.00000 65 D19 0.07123 0.18749 0.000001000.00000 66 D20 0.05220 0.17236 0.000001000.00000 67 D21 -0.00995 -0.02256 0.000001000.00000 68 D22 0.00190 0.13865 0.000001000.00000 69 D23 0.04184 0.06915 0.000001000.00000 70 D24 0.08887 -0.01238 0.000001000.00000 71 D25 -0.08502 0.00685 0.000001000.00000 72 D26 -0.04509 -0.06265 0.000001000.00000 73 D27 0.00195 -0.14418 0.000001000.00000 74 D28 -0.04463 0.04897 0.000001000.00000 75 D29 -0.00469 -0.02053 0.000001000.00000 76 D30 0.04234 -0.10207 0.000001000.00000 77 D31 -0.06011 0.14323 0.000001000.00000 78 D32 -0.06974 0.14809 0.000001000.00000 79 D33 0.01920 -0.08032 0.000001000.00000 80 D34 0.00957 -0.07546 0.000001000.00000 81 D35 -0.03832 0.11680 0.000001000.00000 82 D36 -0.04795 0.12166 0.000001000.00000 83 D37 -0.08134 0.15962 0.000001000.00000 84 D38 0.00513 -0.03323 0.000001000.00000 85 D39 -0.07116 0.16254 0.000001000.00000 86 D40 -0.07286 0.14221 0.000001000.00000 87 D41 0.01361 -0.05064 0.000001000.00000 88 D42 -0.06268 0.14513 0.000001000.00000 RFO step: Lambda0=2.963418251D-05 Lambda=-3.13025895D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.04306869 RMS(Int)= 0.00801530 Iteration 2 RMS(Cart)= 0.01226199 RMS(Int)= 0.00061757 Iteration 3 RMS(Cart)= 0.00002548 RMS(Int)= 0.00061733 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62070 -0.01020 0.00000 -0.00818 -0.00822 2.61249 R2 5.97800 0.00228 0.00000 0.00401 0.00455 5.98255 R3 2.03287 -0.00057 0.00000 -0.00095 -0.00095 2.03192 R4 2.02892 -0.00191 0.00000 -0.00127 -0.00127 2.02765 R5 2.61853 0.00492 0.00000 -0.00011 -0.00022 2.61831 R6 2.03532 -0.00063 0.00000 -0.00071 -0.00071 2.03461 R7 6.80355 -0.02615 0.00000 -0.27656 -0.27694 6.52661 R8 2.03175 0.00023 0.00000 -0.00054 -0.00054 2.03121 R9 2.02800 -0.00140 0.00000 -0.00156 -0.00156 2.02644 R10 2.60326 0.00537 0.00000 0.00578 0.00565 2.60891 R11 2.02595 -0.00139 0.00000 -0.00076 -0.00076 2.02519 R12 2.03044 0.00003 0.00000 -0.00094 -0.00094 2.02950 R13 2.63051 -0.00264 0.00000 -0.00905 -0.00904 2.62147 R14 2.03369 -0.00084 0.00000 -0.00007 -0.00007 2.03362 R15 2.02744 -0.00202 0.00000 -0.00082 -0.00082 2.02662 R16 2.03243 -0.00033 0.00000 -0.00135 -0.00135 2.03108 A1 0.96186 -0.00204 0.00000 0.00908 0.00927 0.97114 A2 2.01571 0.00529 0.00000 0.02457 0.02398 2.03969 A3 2.10808 -0.00240 0.00000 -0.01005 -0.01017 2.09792 A4 2.39677 0.00348 0.00000 0.02870 0.02813 2.42490 A5 1.70396 -0.00287 0.00000 -0.02387 -0.02376 1.68020 A6 2.05222 -0.00170 0.00000 -0.01461 -0.01424 2.03798 A7 2.17885 0.00377 0.00000 -0.01531 -0.01696 2.16189 A8 2.05062 -0.00205 0.00000 0.00418 0.00412 2.05474 A9 2.04428 -0.00219 0.00000 0.00329 0.00333 2.04761 A10 0.88839 0.00028 0.00000 0.03894 0.03942 0.92781 A11 1.99892 0.00398 0.00000 0.01806 0.02010 2.01902 A12 2.11011 -0.00261 0.00000 -0.00642 -0.00712 2.10299 A13 2.48867 -0.00111 0.00000 -0.01887 -0.02114 2.46753 A14 1.67457 -0.00100 0.00000 -0.01061 -0.01106 1.66350 A15 2.05475 0.00002 0.00000 -0.00115 -0.00253 2.05223 A16 0.92048 -0.00173 0.00000 0.02042 0.01996 0.94044 A17 1.67797 -0.00152 0.00000 -0.00248 -0.00183 1.67613 A18 2.30113 0.00214 0.00000 0.02937 0.02950 2.33063 A19 2.20279 -0.00649 0.00000 -0.03648 -0.03767 2.16513 A20 2.08067 0.00330 0.00000 0.01197 0.01111 2.09178 A21 1.98943 0.00271 0.00000 0.01234 0.01075 2.00017 A22 2.16620 0.00497 0.00000 -0.01042 -0.00967 2.15653 A23 2.03852 -0.00203 0.00000 0.00297 0.00256 2.04107 A24 2.04490 -0.00278 0.00000 0.00290 0.00236 2.04726 A25 1.04716 -0.00446 0.00000 -0.01887 -0.01816 1.02900 A26 1.65525 -0.00210 0.00000 0.00191 0.00111 1.65635 A27 2.34559 0.00551 0.00000 0.03995 0.03946 2.38505 A28 2.19040 -0.00723 0.00000 -0.04259 -0.04256 2.14784 A29 2.07423 0.00421 0.00000 0.01609 0.01565 2.08988 A30 1.97052 0.00207 0.00000 0.00944 0.00824 1.97876 D1 1.07892 -0.00827 0.00000 -0.10261 -0.10224 0.97668 D2 -1.91081 -0.00433 0.00000 -0.04044 -0.04022 -1.95104 D3 -2.91199 -0.00677 0.00000 -0.07993 -0.07933 -2.99132 D4 0.38147 -0.00283 0.00000 -0.01776 -0.01731 0.36415 D5 -0.26287 -0.00460 0.00000 -0.08377 -0.08386 -0.34672 D6 3.03059 -0.00066 0.00000 -0.02160 -0.02184 3.00875 D7 3.12913 -0.00029 0.00000 -0.00191 -0.00125 3.12788 D8 0.88438 0.00545 0.00000 0.04413 0.04480 0.92917 D9 -1.36725 -0.00017 0.00000 -0.01015 -0.00990 -1.37715 D10 1.54062 -0.00433 0.00000 -0.03207 -0.03221 1.50841 D11 -0.70413 0.00142 0.00000 0.01397 0.01384 -0.69029 D12 -2.95576 -0.00420 0.00000 -0.04032 -0.04086 -2.99661 D13 -1.01743 -0.00059 0.00000 0.00061 0.00090 -1.01652 D14 3.02100 0.00516 0.00000 0.04666 0.04695 3.06796 D15 0.76938 -0.00046 0.00000 -0.00763 -0.00774 0.76163 D16 -0.98155 0.00293 0.00000 0.06159 0.06197 -0.91958 D17 2.87639 0.00730 0.00000 0.10849 0.10831 2.98470 D18 0.25208 0.00440 0.00000 0.08746 0.08716 0.33924 D19 2.00868 -0.00099 0.00000 -0.00030 0.00026 2.00894 D20 -0.41656 0.00338 0.00000 0.04660 0.04660 -0.36997 D21 -3.04088 0.00048 0.00000 0.02557 0.02545 -3.01543 D22 -3.07512 -0.00131 0.00000 -0.02286 -0.02289 -3.09801 D23 -0.77722 -0.00785 0.00000 -0.08123 -0.08138 -0.85861 D24 1.49483 -0.00348 0.00000 -0.03811 -0.03772 1.45710 D25 -1.68729 0.00810 0.00000 0.09038 0.08977 -1.59752 D26 0.61061 0.00157 0.00000 0.03201 0.03127 0.64188 D27 2.88266 0.00594 0.00000 0.07513 0.07493 2.95759 D28 1.01770 0.00145 0.00000 -0.00631 -0.00632 1.01138 D29 -2.96759 -0.00508 0.00000 -0.06469 -0.06481 -3.03240 D30 -0.69554 -0.00071 0.00000 -0.02156 -0.02115 -0.71669 D31 0.88861 -0.00020 0.00000 -0.02762 -0.02887 0.85974 D32 -1.96897 -0.00034 0.00000 -0.00944 -0.01045 -1.97942 D33 -0.28112 -0.00309 0.00000 -0.08773 -0.08722 -0.36834 D34 -3.13870 -0.00323 0.00000 -0.06955 -0.06879 3.07569 D35 3.02388 0.00039 0.00000 0.00680 0.00632 3.03020 D36 0.16630 0.00025 0.00000 0.02498 0.02475 0.19105 D37 -0.96278 0.00461 0.00000 0.05269 0.05284 -0.90995 D38 0.31147 0.00333 0.00000 0.07310 0.07310 0.38457 D39 3.10083 0.00051 0.00000 0.01517 0.01534 3.11616 D40 1.89385 0.00487 0.00000 0.03445 0.03437 1.92822 D41 -3.11509 0.00359 0.00000 0.05486 0.05464 -3.06045 D42 -0.32573 0.00077 0.00000 -0.00307 -0.00313 -0.32885 Item Value Threshold Converged? Maximum Force 0.026148 0.000450 NO RMS Force 0.004598 0.000300 NO Maximum Displacement 0.203053 0.001800 NO RMS Displacement 0.052286 0.001200 NO Predicted change in Energy=-1.548123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522144 -0.114350 -0.400026 2 6 0 1.062467 0.472989 0.763997 3 6 0 0.245525 -0.167576 1.681621 4 6 0 -0.301110 0.144057 -1.714307 5 6 0 -1.149271 -0.456125 -0.805245 6 6 0 -1.533432 0.133484 0.390233 7 1 0 2.261495 0.429900 -0.959763 8 1 0 1.186016 1.537205 0.870765 9 1 0 -1.293326 -1.518333 -0.900379 10 1 0 -1.499118 1.192161 0.558028 11 1 0 -2.216128 -0.379759 1.042695 12 1 0 1.531451 -1.182788 -0.498297 13 1 0 0.088596 0.353143 2.608749 14 1 0 0.177173 -1.237653 1.695387 15 1 0 -0.121229 1.199505 -1.761001 16 1 0 0.038974 -0.405816 -2.571851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382469 0.000000 3 C 2.442508 1.385552 0.000000 4 C 2.262381 2.847724 3.453731 0.000000 5 C 2.723504 2.866629 2.865872 1.380576 0.000000 6 C 3.165829 2.644552 2.218785 2.438815 1.387223 7 H 1.075246 2.100208 3.376096 2.686631 3.527356 8 H 2.110812 1.076671 2.109097 3.291657 3.497991 9 H 3.185654 3.505035 3.295350 2.100122 1.076145 10 H 3.428245 2.668586 2.480953 2.774392 2.167430 11 H 4.015789 3.399124 2.552055 3.397461 2.135158 12 H 1.072988 2.134229 2.726959 2.568556 2.794374 13 H 3.365462 2.089473 1.074868 4.345619 3.720562 14 H 2.731576 2.139516 1.072346 3.709972 2.936563 15 H 2.505822 2.881767 3.722240 1.071685 2.170587 16 H 2.646049 3.598294 4.265144 1.073964 2.129636 6 7 8 9 10 6 C 0.000000 7 H 4.038790 0.000000 8 H 3.097860 2.394496 0.000000 9 H 2.109936 4.054121 4.315136 0.000000 10 H 1.072440 4.126372 2.725217 3.084814 0.000000 11 H 1.074802 4.971368 3.908823 2.433814 1.794419 12 H 3.451893 1.829393 3.064641 2.872912 3.992563 13 H 2.756997 4.178715 2.372113 4.210238 2.725847 14 H 2.551394 3.764964 3.065551 2.996523 3.163469 15 H 2.785413 2.629002 2.957892 3.082390 2.697503 16 H 3.396652 2.869992 4.116145 2.409675 3.836065 11 12 13 14 15 11 H 0.000000 12 H 4.130843 0.000000 13 H 2.881219 3.754284 0.000000 14 H 2.624858 2.578629 1.836493 0.000000 15 H 3.839712 3.162451 4.455902 4.239741 0.000000 16 H 4.260411 2.670356 5.236134 4.349755 1.805602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465858 1.500960 0.253684 2 6 0 -1.261557 0.532966 -0.330328 3 6 0 -1.555042 -0.685240 0.260937 4 6 0 1.581236 0.672489 -0.237649 5 6 0 1.307886 -0.564987 0.310003 6 6 0 0.445742 -1.485655 -0.267463 7 1 0 -0.426508 2.457691 -0.235469 8 1 0 -1.508781 0.649074 -1.371778 9 1 0 1.555834 -0.704471 1.347863 10 1 0 0.194102 -1.477701 -1.309933 11 1 0 0.295458 -2.441641 0.200195 12 1 0 -0.295139 1.492414 1.312970 13 1 0 -2.303087 -1.275954 -0.235880 14 1 0 -1.438357 -0.818939 1.318497 15 1 0 1.435220 0.917006 -1.270799 16 1 0 2.176810 1.379318 0.309236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834498 3.6109022 2.3243134 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 227.2858894396 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.001984 -0.007265 -0.015060 Ang= -1.93 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=4724390. 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) = -231.603832565 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.003026977 0.011054236 0.005728583 2 6 0.015438501 -0.011160005 -0.003634951 3 6 -0.004370489 0.010304895 -0.022147752 4 6 0.015862173 -0.008694855 0.017933300 5 6 -0.001374649 0.008092428 -0.001392519 6 6 0.004596450 -0.006136338 0.017738357 7 1 -0.003306622 -0.002768834 -0.006543057 8 1 0.003956286 -0.001032660 0.002246625 9 1 -0.004427760 0.001091097 -0.002048846 10 1 -0.002883156 0.000775184 -0.008144071 11 1 -0.001660544 -0.000639887 -0.002213070 12 1 0.001669251 0.000985285 0.000163092 13 1 -0.012620783 -0.003325930 -0.000178676 14 1 0.001857404 0.000484528 0.002071154 15 1 -0.008044730 0.000901821 0.001239088 16 1 -0.001664353 0.000069033 -0.000817255 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147752 RMS 0.007488569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019925949 RMS 0.003370980 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 --- -0.14904 0.00337 0.00616 0.00832 0.01094 Eigenvalues --- 0.01238 0.01544 0.01765 0.01980 0.01995 Eigenvalues --- 0.02086 0.02240 0.02682 0.02734 0.03034 Eigenvalues --- 0.03624 0.05076 0.06192 0.06998 0.07231 Eigenvalues --- 0.07319 0.07533 0.07878 0.08357 0.11823 Eigenvalues --- 0.13852 0.14468 0.22070 0.37327 0.38049 Eigenvalues --- 0.38080 0.38310 0.38407 0.38562 0.38702 Eigenvalues --- 0.38799 0.38903 0.39012 0.39145 0.42476 Eigenvalues --- 0.47093 0.552121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D19 1 0.28179 0.27803 -0.25866 -0.23511 0.17995 D1 R13 D16 D3 D2 1 0.17989 -0.17880 0.17209 0.17035 0.16645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03789 0.15803 -0.00902 -0.14904 2 R2 -0.64238 -0.00406 0.00061 0.00337 3 R3 0.00186 0.00162 -0.00126 0.00616 4 R4 0.00165 -0.00451 -0.00645 0.00832 5 R5 -0.03720 -0.15627 -0.01578 0.01094 6 R6 0.00001 -0.00056 0.00475 0.01238 7 R7 0.66819 0.08081 0.00318 0.01544 8 R8 -0.00158 -0.00443 0.00956 0.01765 9 R9 -0.00120 0.00217 -0.00300 0.01980 10 R10 -0.03473 0.14437 -0.00616 0.01995 11 R11 -0.00118 -0.00438 -0.00481 0.02086 12 R12 -0.00155 -0.00097 0.00143 0.02240 13 R13 0.03480 -0.17880 -0.00813 0.02682 14 R14 0.00002 -0.00043 -0.00447 0.02734 15 R15 0.00167 0.00277 -0.00178 0.03034 16 R16 0.00187 0.00200 -0.01058 0.03624 17 A1 0.08058 0.27803 0.00363 0.05076 18 A2 -0.00807 -0.12444 -0.00318 0.06192 19 A3 -0.00668 0.00719 0.00646 0.06998 20 A4 -0.02009 -0.06889 -0.00477 0.07231 21 A5 0.00930 -0.00324 0.00288 0.07319 22 A6 -0.01392 0.02396 -0.00373 0.07533 23 A7 -0.00385 -0.00249 0.00023 0.07878 24 A8 0.00407 -0.02240 0.00196 0.08357 25 A9 0.00055 0.02675 -0.00029 0.11823 26 A10 -0.07063 -0.25866 0.00007 0.13852 27 A11 0.00773 0.13281 -0.00079 0.14468 28 A12 0.00788 -0.01231 0.00694 0.22070 29 A13 0.01189 0.05599 0.00107 0.37327 30 A14 -0.00665 0.00315 -0.00025 0.38049 31 A15 0.01208 -0.02770 0.00140 0.38080 32 A16 -0.07212 0.28179 -0.00077 0.38310 33 A17 -0.00092 -0.01835 0.00005 0.38407 34 A18 0.02101 -0.10987 -0.00147 0.38562 35 A19 0.00619 0.03744 -0.00089 0.38702 36 A20 -0.00865 -0.10227 -0.00014 0.38799 37 A21 0.01483 0.02772 -0.00134 0.38903 38 A22 -0.00176 -0.03131 -0.00075 0.39012 39 A23 -0.00333 -0.02848 -0.00018 0.39145 40 A24 0.00662 0.05708 -0.00658 0.42476 41 A25 0.07983 -0.23511 0.00312 0.47093 42 A26 0.00513 -0.01284 -0.00198 0.55212 43 A27 -0.02465 0.06976 0.000001000.00000 44 A28 -0.00715 -0.02495 0.000001000.00000 45 A29 -0.00162 0.10487 0.000001000.00000 46 A30 -0.01447 -0.00993 0.000001000.00000 47 D1 0.07709 0.17989 0.000001000.00000 48 D2 0.07269 0.16645 0.000001000.00000 49 D3 0.06121 0.17035 0.000001000.00000 50 D4 0.05681 0.15691 0.000001000.00000 51 D5 -0.00425 -0.02425 0.000001000.00000 52 D6 -0.00865 -0.03769 0.000001000.00000 53 D7 0.00219 0.11276 0.000001000.00000 54 D8 0.04078 0.05647 0.000001000.00000 55 D9 0.08573 0.01885 0.000001000.00000 56 D10 -0.08707 -0.03584 0.000001000.00000 57 D11 -0.04849 -0.09212 0.000001000.00000 58 D12 -0.00354 -0.12975 0.000001000.00000 59 D13 -0.03769 0.03907 0.000001000.00000 60 D14 0.00089 -0.01721 0.000001000.00000 61 D15 0.04584 -0.05483 0.000001000.00000 62 D16 0.06373 0.17209 0.000001000.00000 63 D17 0.04711 0.15638 0.000001000.00000 64 D18 -0.01482 -0.03364 0.000001000.00000 65 D19 0.06851 0.17995 0.000001000.00000 66 D20 0.05189 0.16424 0.000001000.00000 67 D21 -0.01004 -0.02578 0.000001000.00000 68 D22 0.00170 0.13837 0.000001000.00000 69 D23 0.04246 0.07864 0.000001000.00000 70 D24 0.08806 -0.01137 0.000001000.00000 71 D25 -0.08666 -0.00665 0.000001000.00000 72 D26 -0.04591 -0.06638 0.000001000.00000 73 D27 -0.00030 -0.15639 0.000001000.00000 74 D28 -0.04274 0.05296 0.000001000.00000 75 D29 -0.00198 -0.00677 0.000001000.00000 76 D30 0.04363 -0.09678 0.000001000.00000 77 D31 -0.06044 0.14992 0.000001000.00000 78 D32 -0.06748 0.15053 0.000001000.00000 79 D33 0.01782 -0.05867 0.000001000.00000 80 D34 0.01078 -0.05806 0.000001000.00000 81 D35 -0.04401 0.11781 0.000001000.00000 82 D36 -0.05105 0.11842 0.000001000.00000 83 D37 -0.07523 0.15468 0.000001000.00000 84 D38 0.00560 -0.04283 0.000001000.00000 85 D39 -0.06594 0.16172 0.000001000.00000 86 D40 -0.06976 0.14031 0.000001000.00000 87 D41 0.01107 -0.05720 0.000001000.00000 88 D42 -0.06047 0.14735 0.000001000.00000 RFO step: Lambda0=5.433654625D-04 Lambda=-2.02071274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.04264517 RMS(Int)= 0.00812497 Iteration 2 RMS(Cart)= 0.01225897 RMS(Int)= 0.00060752 Iteration 3 RMS(Cart)= 0.00002383 RMS(Int)= 0.00060724 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 -0.00604 0.00000 0.00336 0.00354 2.61603 R2 5.98255 0.00107 0.00000 -0.01259 -0.01243 5.97012 R3 2.03192 -0.00027 0.00000 -0.00030 -0.00030 2.03162 R4 2.02765 -0.00098 0.00000 -0.00053 -0.00053 2.02712 R5 2.61831 0.00546 0.00000 -0.00376 -0.00382 2.61449 R6 2.03461 -0.00034 0.00000 -0.00093 -0.00093 2.03368 R7 6.52661 -0.01993 0.00000 -0.27755 -0.27781 6.24880 R8 2.03121 0.00008 0.00000 -0.00017 -0.00017 2.03104 R9 2.02644 -0.00058 0.00000 0.00057 0.00057 2.02701 R10 2.60891 0.00158 0.00000 0.00934 0.00926 2.61817 R11 2.02519 -0.00052 0.00000 0.00036 0.00036 2.02555 R12 2.02950 0.00009 0.00000 -0.00026 -0.00026 2.02924 R13 2.62147 0.00269 0.00000 -0.00608 -0.00590 2.61558 R14 2.03362 -0.00030 0.00000 -0.00003 -0.00003 2.03359 R15 2.02662 -0.00060 0.00000 0.00150 0.00150 2.02812 R16 2.03108 0.00002 0.00000 0.00014 0.00014 2.03122 A1 0.97114 -0.00318 0.00000 0.01912 0.01951 0.99064 A2 2.03969 0.00466 0.00000 0.02133 0.02095 2.06065 A3 2.09792 -0.00177 0.00000 -0.01029 -0.01049 2.08742 A4 2.42490 0.00242 0.00000 0.01045 0.00957 2.43448 A5 1.68020 -0.00126 0.00000 -0.00449 -0.00426 1.67594 A6 2.03798 -0.00168 0.00000 -0.01853 -0.01831 2.01967 A7 2.16189 0.00080 0.00000 -0.02231 -0.02378 2.13811 A8 2.05474 -0.00052 0.00000 0.00505 0.00487 2.05961 A9 2.04761 -0.00082 0.00000 0.00594 0.00582 2.05344 A10 0.92781 0.00182 0.00000 0.01885 0.01933 0.94714 A11 2.01902 0.00216 0.00000 0.02566 0.02676 2.04578 A12 2.10299 -0.00137 0.00000 -0.00664 -0.00726 2.09573 A13 2.46753 -0.00131 0.00000 -0.01659 -0.01777 2.44976 A14 1.66350 -0.00013 0.00000 0.00760 0.00754 1.67104 A15 2.05223 -0.00057 0.00000 -0.01564 -0.01615 2.03608 A16 0.94044 -0.00239 0.00000 0.03772 0.03739 0.97782 A17 1.67613 -0.00065 0.00000 0.00270 0.00413 1.68026 A18 2.33063 0.00252 0.00000 0.02733 0.02705 2.35768 A19 2.16513 -0.00468 0.00000 -0.03489 -0.03684 2.12829 A20 2.09178 0.00290 0.00000 0.00726 0.00570 2.09748 A21 2.00017 0.00118 0.00000 0.00375 0.00175 2.00192 A22 2.15653 0.00141 0.00000 -0.02235 -0.02150 2.13503 A23 2.04107 -0.00036 0.00000 0.00730 0.00665 2.04772 A24 2.04726 -0.00105 0.00000 0.00861 0.00806 2.05532 A25 1.02900 -0.00166 0.00000 -0.02874 -0.02784 1.00116 A26 1.65635 -0.00098 0.00000 0.00224 0.00089 1.65725 A27 2.38505 0.00301 0.00000 0.04033 0.03992 2.42497 A28 2.14784 -0.00428 0.00000 -0.03463 -0.03461 2.11323 A29 2.08988 0.00168 0.00000 0.01112 0.01124 2.10112 A30 1.97876 0.00135 0.00000 0.00765 0.00649 1.98525 D1 0.97668 -0.00651 0.00000 -0.07602 -0.07563 0.90105 D2 -1.95104 -0.00336 0.00000 -0.01382 -0.01376 -1.96480 D3 -2.99132 -0.00592 0.00000 -0.07209 -0.07137 -3.06269 D4 0.36415 -0.00277 0.00000 -0.00989 -0.00951 0.35465 D5 -0.34672 -0.00375 0.00000 -0.09312 -0.09300 -0.43972 D6 3.00875 -0.00060 0.00000 -0.03092 -0.03113 2.97762 D7 3.12788 -0.00004 0.00000 0.01619 0.01684 -3.13847 D8 0.92917 0.00393 0.00000 0.05022 0.05060 0.97977 D9 -1.37715 -0.00027 0.00000 -0.01032 -0.01029 -1.38744 D10 1.50841 -0.00265 0.00000 -0.03370 -0.03361 1.47481 D11 -0.69029 0.00132 0.00000 0.00032 0.00015 -0.69014 D12 -2.99661 -0.00288 0.00000 -0.06022 -0.06074 -3.05736 D13 -1.01652 -0.00035 0.00000 0.00081 0.00121 -1.01531 D14 3.06796 0.00363 0.00000 0.03484 0.03497 3.10293 D15 0.76163 -0.00058 0.00000 -0.02570 -0.02592 0.73571 D16 -0.91958 0.00179 0.00000 0.06954 0.06938 -0.85019 D17 2.98470 0.00484 0.00000 0.10690 0.10659 3.09129 D18 0.33924 0.00450 0.00000 0.10378 0.10363 0.44287 D19 2.00894 -0.00132 0.00000 0.00750 0.00763 2.01657 D20 -0.36997 0.00173 0.00000 0.04486 0.04484 -0.32513 D21 -3.01543 0.00140 0.00000 0.04173 0.04187 -2.97355 D22 -3.09801 -0.00139 0.00000 -0.00070 -0.00104 -3.09905 D23 -0.85861 -0.00594 0.00000 -0.06550 -0.06587 -0.92448 D24 1.45710 -0.00224 0.00000 -0.02743 -0.02741 1.42969 D25 -1.59752 0.00599 0.00000 0.08429 0.08393 -1.51360 D26 0.64188 0.00144 0.00000 0.01948 0.01910 0.66097 D27 2.95759 0.00514 0.00000 0.05755 0.05755 3.01514 D28 1.01138 0.00103 0.00000 0.02204 0.02184 1.03322 D29 -3.03240 -0.00351 0.00000 -0.04276 -0.04299 -3.07540 D30 -0.71669 0.00018 0.00000 -0.00469 -0.00454 -0.72123 D31 0.85974 -0.00142 0.00000 -0.02101 -0.02205 0.83768 D32 -1.97942 -0.00123 0.00000 0.00193 0.00110 -1.97832 D33 -0.36834 -0.00281 0.00000 -0.09761 -0.09669 -0.46503 D34 3.07569 -0.00262 0.00000 -0.07467 -0.07354 3.00215 D35 3.03020 -0.00016 0.00000 0.01707 0.01675 3.04696 D36 0.19105 0.00004 0.00000 0.04002 0.03990 0.23095 D37 -0.90995 0.00257 0.00000 0.06877 0.06928 -0.84067 D38 0.38457 0.00321 0.00000 0.07571 0.07601 0.46058 D39 3.11616 -0.00009 0.00000 0.03118 0.03147 -3.13556 D40 1.92822 0.00249 0.00000 0.04552 0.04578 1.97400 D41 -3.06045 0.00313 0.00000 0.05246 0.05251 -3.00794 D42 -0.32885 -0.00017 0.00000 0.00793 0.00797 -0.32089 Item Value Threshold Converged? Maximum Force 0.019926 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.169287 0.001800 NO RMS Displacement 0.051750 0.001200 NO Predicted change in Energy=-1.036850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496622 -0.107692 -0.439662 2 6 0 1.085351 0.476771 0.745947 3 6 0 0.231142 -0.157469 1.630376 4 6 0 -0.233833 0.134215 -1.630472 5 6 0 -1.138012 -0.467431 -0.770222 6 6 0 -1.535542 0.122885 0.416892 7 1 0 2.218963 0.417182 -1.038443 8 1 0 1.228256 1.536983 0.862927 9 1 0 -1.296006 -1.526109 -0.881100 10 1 0 -1.516505 1.188969 0.539092 11 1 0 -2.235046 -0.374532 1.063903 12 1 0 1.507829 -1.176740 -0.527452 13 1 0 0.004691 0.354621 2.547780 14 1 0 0.177221 -1.228560 1.651114 15 1 0 -0.111920 1.198349 -1.671418 16 1 0 0.117018 -0.391397 -2.498655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384344 0.000000 3 C 2.426721 1.383528 0.000000 4 C 2.114480 2.739518 3.306723 0.000000 5 C 2.679548 2.851951 2.780922 1.385478 0.000000 6 C 3.159252 2.665069 2.161554 2.426165 1.384103 7 H 1.075085 2.114870 3.377019 2.539050 3.481919 8 H 2.115116 1.076177 2.110541 3.212865 3.504864 9 H 3.163155 3.511363 3.242356 2.108660 1.076130 10 H 3.423189 2.705489 2.461314 2.732171 2.145045 11 H 4.032029 3.442506 2.539703 3.394604 2.139189 12 H 1.072706 2.129350 2.706486 2.443081 2.750005 13 H 3.371113 2.104602 1.074778 4.190855 3.604258 14 H 2.714500 2.133584 1.072647 3.577000 2.858675 15 H 2.410473 2.792452 3.585775 1.071877 2.154029 16 H 2.494645 3.495544 4.137227 1.073828 2.137373 6 7 8 9 10 6 C 0.000000 7 H 4.037440 0.000000 8 H 3.136431 2.418815 0.000000 9 H 2.112189 4.019471 4.335443 0.000000 10 H 1.073233 4.127710 2.785623 3.072004 0.000000 11 H 1.074874 4.988474 3.960902 2.447644 1.798962 12 H 3.441355 1.818629 3.061962 2.847564 3.985059 13 H 2.639452 4.215200 2.394540 4.121429 2.654242 14 H 2.506644 3.756448 3.061722 2.944664 3.154321 15 H 2.746700 2.538483 2.886807 3.073977 2.619027 16 H 3.390554 2.684063 4.031592 2.429134 3.793924 11 12 13 14 15 11 H 0.000000 12 H 4.145487 0.000000 13 H 2.783879 3.749873 0.000000 14 H 2.625493 2.553303 1.827632 0.000000 15 H 3.803104 3.094075 4.304313 4.124647 0.000000 16 H 4.268994 2.537077 5.102516 4.233799 1.806662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498953 1.469418 0.250917 2 6 0 -1.288997 0.482098 -0.312500 3 6 0 -1.450363 -0.762952 0.268844 4 6 0 1.434452 0.770113 -0.242988 5 6 0 1.317888 -0.499525 0.299213 6 6 0 0.518121 -1.476210 -0.268415 7 1 0 -0.482433 2.435006 -0.221497 8 1 0 -1.579146 0.593659 -1.342803 9 1 0 1.611563 -0.626789 1.326643 10 1 0 0.294090 -1.467910 -1.317972 11 1 0 0.446395 -2.449613 0.181803 12 1 0 -0.319895 1.465521 1.308566 13 1 0 -2.120675 -1.448814 -0.216359 14 1 0 -1.321945 -0.882864 1.327004 15 1 0 1.284232 0.956550 -1.287783 16 1 0 1.994924 1.527602 0.271975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609416 3.8468575 2.4077761 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 229.7242312570 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 -0.000391 -0.007126 -0.028854 Ang= -3.41 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=4724549. 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) = -231.613722126 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0019 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 -0.005609347 0.004749515 -0.004040028 2 6 0.006636715 -0.006418170 0.006617279 3 6 0.002350794 0.009598977 -0.013812509 4 6 0.018056021 -0.003492737 0.013746605 5 6 -0.007059405 0.003353705 0.002399180 6 6 0.002581211 -0.003726733 0.004591609 7 1 -0.001124208 -0.001826815 -0.003026451 8 1 0.002829348 -0.000632975 0.001392163 9 1 -0.002920736 0.000730248 -0.001357330 10 1 -0.001543679 0.000012374 -0.004030974 11 1 -0.000204129 -0.001356773 -0.001459438 12 1 0.003471936 -0.000129048 0.001376873 13 1 -0.007285307 -0.002612997 -0.000249419 14 1 0.000145687 0.000452650 0.001327864 15 1 -0.006986350 0.001057777 -0.001500125 16 1 -0.003338552 0.000241002 -0.001975298 ------------------------------------------------------------------- Cartesian Forces: Max 0.018056021 RMS 0.005252669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009292280 RMS 0.001987719 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14993 0.00332 0.00589 0.00866 0.01055 Eigenvalues --- 0.01296 0.01536 0.01686 0.01940 0.01991 Eigenvalues --- 0.02080 0.02319 0.02606 0.02709 0.03151 Eigenvalues --- 0.04186 0.05065 0.06168 0.07046 0.07231 Eigenvalues --- 0.07333 0.07569 0.07875 0.08466 0.11767 Eigenvalues --- 0.13826 0.14256 0.21783 0.37409 0.38052 Eigenvalues --- 0.38082 0.38313 0.38407 0.38565 0.38704 Eigenvalues --- 0.38810 0.38897 0.39015 0.39206 0.42438 Eigenvalues --- 0.47090 0.551881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D16 1 0.29061 0.28486 -0.24901 -0.23439 0.17636 R13 D17 D19 D20 D37 1 -0.17497 0.17431 0.17362 0.17157 0.16888 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03488 0.16189 0.00441 -0.14993 2 R2 -0.64911 -0.01068 0.00145 0.00332 3 R3 0.00179 0.00164 -0.00378 0.00589 4 R4 0.00154 -0.00430 -0.00207 0.00866 5 R5 -0.03583 -0.15467 -0.01091 0.01055 6 R6 0.00001 -0.00064 -0.00509 0.01296 7 R7 0.66454 0.02898 0.00258 0.01536 8 R8 -0.00164 -0.00437 0.00544 0.01686 9 R9 -0.00131 0.00234 -0.00214 0.01940 10 R10 -0.03274 0.14647 0.00126 0.01991 11 R11 -0.00130 -0.00408 -0.00176 0.02080 12 R12 -0.00163 -0.00090 0.00210 0.02319 13 R13 0.03459 -0.17497 -0.00394 0.02606 14 R14 0.00001 -0.00038 -0.00091 0.02709 15 R15 0.00153 0.00310 -0.00053 0.03151 16 R16 0.00179 0.00207 -0.00688 0.04186 17 A1 0.07651 0.28486 0.00120 0.05065 18 A2 -0.00508 -0.12185 -0.00191 0.06168 19 A3 -0.00922 0.00232 0.00232 0.07046 20 A4 -0.01948 -0.07210 -0.00188 0.07231 21 A5 0.00932 -0.00195 0.00203 0.07333 22 A6 -0.01476 0.02005 -0.00219 0.07569 23 A7 -0.00037 -0.00798 0.00018 0.07875 24 A8 0.00486 -0.01998 0.00031 0.08466 25 A9 -0.00385 0.02799 0.00044 0.11767 26 A10 -0.07194 -0.24901 0.00010 0.13826 27 A11 0.00422 0.12674 0.00011 0.14256 28 A12 0.00954 -0.00846 0.00128 0.21783 29 A13 0.01483 0.05710 0.00295 0.37409 30 A14 -0.00745 0.00272 0.00083 0.38052 31 A15 0.01349 -0.02884 -0.00004 0.38082 32 A16 -0.07275 0.29061 0.00035 0.38313 33 A17 -0.00474 -0.00430 0.00044 0.38407 34 A18 0.02050 -0.10641 -0.00008 0.38565 35 A19 0.00967 0.02056 0.00036 0.38704 36 A20 -0.00633 -0.10784 0.00142 0.38810 37 A21 0.01571 0.02489 -0.00049 0.38897 38 A22 -0.00122 -0.02858 0.00016 0.39015 39 A23 -0.00508 -0.03123 -0.00340 0.39206 40 A24 0.00727 0.05546 -0.00005 0.42438 41 A25 0.07624 -0.23439 0.00025 0.47090 42 A26 0.00667 -0.01879 -0.00012 0.55188 43 A27 -0.02217 0.07456 0.000001000.00000 44 A28 -0.00866 -0.02861 0.000001000.00000 45 A29 -0.00173 0.11122 0.000001000.00000 46 A30 -0.01472 -0.00826 0.000001000.00000 47 D1 0.07082 0.16359 0.000001000.00000 48 D2 0.06869 0.15918 0.000001000.00000 49 D3 0.05854 0.15947 0.000001000.00000 50 D4 0.05641 0.15506 0.000001000.00000 51 D5 -0.00608 -0.04172 0.000001000.00000 52 D6 -0.00821 -0.04613 0.000001000.00000 53 D7 -0.00075 0.11811 0.000001000.00000 54 D8 0.03970 0.06304 0.000001000.00000 55 D9 0.08638 0.01534 0.000001000.00000 56 D10 -0.08800 -0.03855 0.000001000.00000 57 D11 -0.04755 -0.09363 0.000001000.00000 58 D12 -0.00087 -0.14133 0.000001000.00000 59 D13 -0.04006 0.04258 0.000001000.00000 60 D14 0.00039 -0.01250 0.000001000.00000 61 D15 0.04707 -0.06020 0.000001000.00000 62 D16 0.06420 0.17636 0.000001000.00000 63 D17 0.04936 0.17431 0.000001000.00000 64 D18 -0.01356 -0.01295 0.000001000.00000 65 D19 0.06762 0.17362 0.000001000.00000 66 D20 0.05277 0.17157 0.000001000.00000 67 D21 -0.01015 -0.01569 0.000001000.00000 68 D22 0.00296 0.12988 0.000001000.00000 69 D23 0.04267 0.06252 0.000001000.00000 70 D24 0.08780 -0.02137 0.000001000.00000 71 D25 -0.08629 0.00948 0.000001000.00000 72 D26 -0.04659 -0.05788 0.000001000.00000 73 D27 -0.00145 -0.14176 0.000001000.00000 74 D28 -0.04044 0.05541 0.000001000.00000 75 D29 -0.00074 -0.01195 0.000001000.00000 76 D30 0.04440 -0.09584 0.000001000.00000 77 D31 -0.06094 0.14344 0.000001000.00000 78 D32 -0.06565 0.14839 0.000001000.00000 79 D33 0.01492 -0.07407 0.000001000.00000 80 D34 0.01020 -0.06911 0.000001000.00000 81 D35 -0.04950 0.12199 0.000001000.00000 82 D36 -0.05422 0.12694 0.000001000.00000 83 D37 -0.07075 0.16888 0.000001000.00000 84 D38 0.00717 -0.02231 0.000001000.00000 85 D39 -0.06107 0.16702 0.000001000.00000 86 D40 -0.06820 0.14854 0.000001000.00000 87 D41 0.00972 -0.04266 0.000001000.00000 88 D42 -0.05852 0.14668 0.000001000.00000 RFO step: Lambda0=1.298400450D-04 Lambda=-1.11775960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.06171189 RMS(Int)= 0.00481962 Iteration 2 RMS(Cart)= 0.00586183 RMS(Int)= 0.00192592 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00192589 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00192589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61603 0.00195 0.00000 0.01414 0.01443 2.63046 R2 5.97012 0.00168 0.00000 0.03094 0.03123 6.00135 R3 2.03162 0.00004 0.00000 0.00162 0.00162 2.03323 R4 2.02712 0.00005 0.00000 0.00338 0.00338 2.03050 R5 2.61449 -0.00202 0.00000 -0.00696 -0.00681 2.60768 R6 2.03368 -0.00010 0.00000 -0.00093 -0.00093 2.03275 R7 6.24880 -0.00929 0.00000 -0.23293 -0.23363 6.01517 R8 2.03104 0.00008 0.00000 0.00060 0.00060 2.03164 R9 2.02701 -0.00043 0.00000 -0.00048 -0.00048 2.02653 R10 2.61817 0.00407 0.00000 0.01215 0.01232 2.63049 R11 2.02555 0.00031 0.00000 0.00344 0.00344 2.02899 R12 2.02924 0.00039 0.00000 0.00163 0.00163 2.03087 R13 2.61558 -0.00393 0.00000 -0.00331 -0.00300 2.61257 R14 2.03359 -0.00015 0.00000 -0.00068 -0.00068 2.03291 R15 2.02812 -0.00047 0.00000 -0.00014 -0.00014 2.02798 R16 2.03122 -0.00012 0.00000 0.00003 0.00003 2.03124 A1 0.99064 0.00124 0.00000 0.01549 0.01642 1.00706 A2 2.06065 0.00062 0.00000 0.00731 0.00574 2.06638 A3 2.08742 -0.00055 0.00000 -0.01628 -0.01716 2.07026 A4 2.43448 0.00102 0.00000 0.04266 0.04198 2.47646 A5 1.67594 -0.00034 0.00000 0.01155 0.01155 1.68750 A6 2.01967 -0.00091 0.00000 -0.03058 -0.03148 1.98819 A7 2.13811 -0.00062 0.00000 -0.03366 -0.03462 2.10349 A8 2.05961 -0.00011 0.00000 0.00245 0.00155 2.06116 A9 2.05344 0.00026 0.00000 0.01309 0.01221 2.06564 A10 0.94714 0.00068 0.00000 0.06981 0.07190 1.01904 A11 2.04578 0.00211 0.00000 0.03284 0.03750 2.08328 A12 2.09573 -0.00106 0.00000 -0.00711 -0.00915 2.08658 A13 2.44976 -0.00015 0.00000 -0.03807 -0.04361 2.40615 A14 1.67104 -0.00055 0.00000 0.00186 0.00123 1.67227 A15 2.03608 -0.00072 0.00000 -0.02431 -0.02694 2.00914 A16 0.97782 0.00170 0.00000 0.03114 0.03266 1.01048 A17 1.68026 -0.00013 0.00000 0.01051 0.00882 1.68909 A18 2.35768 0.00189 0.00000 0.10749 0.10662 2.46430 A19 2.12829 -0.00196 0.00000 -0.05387 -0.05896 2.06933 A20 2.09748 -0.00033 0.00000 -0.00449 -0.01009 2.08739 A21 2.00192 0.00046 0.00000 -0.01208 -0.02307 1.97885 A22 2.13503 -0.00079 0.00000 -0.03214 -0.03148 2.10355 A23 2.04772 0.00049 0.00000 0.01317 0.01275 2.06047 A24 2.05532 0.00016 0.00000 0.01039 0.00969 2.06501 A25 1.00116 -0.00089 0.00000 0.02280 0.02406 1.02522 A26 1.65725 -0.00089 0.00000 0.01122 0.01191 1.66915 A27 2.42497 0.00148 0.00000 0.00742 0.00691 2.43188 A28 2.11323 -0.00236 0.00000 -0.03215 -0.03309 2.08014 A29 2.10112 0.00087 0.00000 -0.00579 -0.00700 2.09412 A30 1.98525 0.00091 0.00000 0.00728 0.00626 1.99151 D1 0.90105 -0.00322 0.00000 -0.13015 -0.12952 0.77153 D2 -1.96480 -0.00127 0.00000 -0.05615 -0.05609 -2.02089 D3 -3.06269 -0.00209 0.00000 -0.07997 -0.07948 3.14101 D4 0.35465 -0.00014 0.00000 -0.00597 -0.00605 0.34860 D5 -0.43972 -0.00409 0.00000 -0.17090 -0.17043 -0.61015 D6 2.97762 -0.00214 0.00000 -0.09690 -0.09700 2.88062 D7 -3.13847 0.00006 0.00000 -0.03598 -0.03550 3.10922 D8 0.97977 0.00203 0.00000 0.01913 0.01964 0.99942 D9 -1.38744 -0.00015 0.00000 -0.02449 -0.02400 -1.41144 D10 1.47481 -0.00177 0.00000 -0.04199 -0.04223 1.43258 D11 -0.69014 0.00020 0.00000 0.01312 0.01292 -0.67722 D12 -3.05736 -0.00199 0.00000 -0.03050 -0.03072 -3.08808 D13 -1.01531 -0.00072 0.00000 -0.06845 -0.06841 -1.08372 D14 3.10293 0.00125 0.00000 -0.01334 -0.01326 3.08966 D15 0.73571 -0.00093 0.00000 -0.05695 -0.05691 0.67880 D16 -0.85019 0.00210 0.00000 0.05004 0.05145 -0.79875 D17 3.09129 0.00333 0.00000 0.11223 0.11108 -3.08082 D18 0.44287 0.00280 0.00000 0.11563 0.11531 0.55818 D19 2.01657 0.00010 0.00000 -0.02526 -0.02379 1.99279 D20 -0.32513 0.00133 0.00000 0.03692 0.03584 -0.28928 D21 -2.97355 0.00080 0.00000 0.04032 0.04008 -2.93347 D22 -3.09905 -0.00124 0.00000 -0.06520 -0.06351 3.12063 D23 -0.92448 -0.00416 0.00000 -0.15069 -0.15076 -1.07523 D24 1.42969 -0.00132 0.00000 -0.03267 -0.03070 1.39899 D25 -1.51360 0.00330 0.00000 0.10147 0.10069 -1.41291 D26 0.66097 0.00038 0.00000 0.01599 0.01344 0.67441 D27 3.01514 0.00322 0.00000 0.13400 0.13350 -3.13455 D28 1.03322 -0.00009 0.00000 -0.03010 -0.02963 1.00360 D29 -3.07540 -0.00300 0.00000 -0.11558 -0.11688 3.09091 D30 -0.72123 -0.00017 0.00000 0.00243 0.00319 -0.71804 D31 0.83768 -0.00087 0.00000 -0.07532 -0.07651 0.76117 D32 -1.97832 -0.00045 0.00000 -0.04766 -0.04878 -2.02711 D33 -0.46503 -0.00380 0.00000 -0.16348 -0.16064 -0.62567 D34 3.00215 -0.00339 0.00000 -0.13582 -0.13291 2.86924 D35 3.04696 0.00196 0.00000 0.06532 0.06268 3.10963 D36 0.23095 0.00238 0.00000 0.09298 0.09041 0.32136 D37 -0.84067 0.00228 0.00000 0.04954 0.04946 -0.79120 D38 0.46058 0.00224 0.00000 0.11063 0.11006 0.57063 D39 -3.13556 0.00098 0.00000 0.03370 0.03363 -3.10193 D40 1.97400 0.00192 0.00000 0.02221 0.02217 1.99618 D41 -3.00794 0.00188 0.00000 0.08330 0.08277 -2.92518 D42 -0.32089 0.00062 0.00000 0.00637 0.00634 -0.31455 Item Value Threshold Converged? Maximum Force 0.009292 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.244106 0.001800 NO RMS Displacement 0.063591 0.001200 NO Predicted change in Energy=-7.450470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532398 -0.119783 -0.440227 2 6 0 1.146659 0.482162 0.754124 3 6 0 0.200965 -0.111724 1.564776 4 6 0 -0.216585 0.135997 -1.581072 5 6 0 -1.152409 -0.482765 -0.757046 6 6 0 -1.508614 0.085973 0.451673 7 1 0 2.272144 0.373395 -1.046197 8 1 0 1.335058 1.534285 0.875122 9 1 0 -1.338168 -1.532480 -0.901512 10 1 0 -1.519252 1.155101 0.543996 11 1 0 -2.204648 -0.417408 1.097836 12 1 0 1.577376 -1.192405 -0.484895 13 1 0 -0.124485 0.396275 2.454636 14 1 0 0.130839 -1.181248 1.599783 15 1 0 -0.202367 1.208630 -1.626708 16 1 0 0.071315 -0.333961 -2.503681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391979 0.000000 3 C 2.406827 1.379926 0.000000 4 C 2.103780 2.726060 3.183092 0.000000 5 C 2.727695 2.915550 2.712960 1.391996 0.000000 6 C 3.175779 2.701651 2.049571 2.409127 1.382515 7 H 1.075941 2.125959 3.367834 2.556603 3.541777 8 H 2.122504 1.075685 2.114506 3.224235 3.594434 9 H 3.232437 3.601983 3.235747 2.122161 1.075769 10 H 3.450593 2.757550 2.367695 2.692848 2.123650 11 H 4.052127 3.486922 2.469503 3.381597 2.133557 12 H 1.074494 2.127172 2.695095 2.486876 2.833616 13 H 3.375175 2.124836 1.075096 4.045141 3.484859 14 H 2.693086 2.124609 1.072393 3.460300 2.772949 15 H 2.486328 2.831252 3.477295 1.073697 2.125961 16 H 2.537416 3.526431 4.076585 1.074688 2.137844 6 7 8 9 10 6 C 0.000000 7 H 4.076807 0.000000 8 H 3.219221 2.432542 0.000000 9 H 2.116496 4.085052 4.439326 0.000000 10 H 1.073159 4.185029 2.898364 3.057021 0.000000 11 H 1.074887 5.026322 4.048238 2.447768 1.802579 12 H 3.469113 1.802634 3.056665 2.964730 4.019765 13 H 2.454376 4.242663 2.433145 4.056706 2.484298 14 H 2.368926 3.742099 3.057678 2.921955 3.048937 15 H 2.699316 2.675409 2.954468 3.054446 2.539490 16 H 3.377372 2.732812 4.062475 2.447455 3.746404 11 12 13 14 15 11 H 0.000000 12 H 4.172453 0.000000 13 H 2.613440 3.749811 0.000000 14 H 2.507968 2.537415 1.812332 0.000000 15 H 3.751836 3.199405 4.162134 4.028993 0.000000 16 H 4.261209 2.660948 5.015625 4.190448 1.795430 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 -1.004965 1.212555 0.272641 2 6 0 -1.426518 0.010003 -0.287507 3 6 0 -1.009552 -1.194075 0.242146 4 6 0 1.027216 1.197576 -0.271331 5 6 0 1.432166 -0.012416 0.285076 6 6 0 0.983004 -1.210910 -0.237621 7 1 0 -1.350560 2.131244 -0.168065 8 1 0 -1.794599 0.023411 -1.298168 9 1 0 1.810621 -0.004793 1.292048 10 1 0 0.792339 -1.283578 -1.291204 11 1 0 1.271927 -2.138990 0.221263 12 1 0 -0.868278 1.264495 1.337139 13 1 0 -1.300553 -2.110535 -0.238739 14 1 0 -0.822175 -1.272154 1.295151 15 1 0 0.891318 1.253606 -1.334919 16 1 0 1.361851 2.120899 0.165072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993405 3.8952314 2.4252279 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 230.4628621008 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983425 0.001897 -0.007776 -0.181138 Ang= 20.89 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=4724551. 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) = -231.617648529 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.001377191 0.004904685 0.002759220 2 6 0.001429856 -0.000963935 -0.008725948 3 6 -0.008284924 -0.002476032 0.000724131 4 6 0.000341524 -0.002860734 0.003530880 5 6 0.007414692 -0.000802608 -0.003464354 6 6 0.000920527 0.005319182 0.004708422 7 1 -0.002220314 0.000187955 -0.002540766 8 1 0.000898685 -0.000131141 0.000598077 9 1 -0.000711235 0.000001254 -0.000294252 10 1 -0.003086388 0.000677769 -0.001885712 11 1 -0.000542332 -0.000535337 -0.000506151 12 1 -0.002887306 0.000324664 -0.002020464 13 1 0.001063320 -0.001608150 0.001398070 14 1 0.003149928 -0.000750617 0.002965796 15 1 0.003074770 0.000519081 0.002385998 16 1 0.000816388 -0.001806036 0.000367052 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725948 RMS 0.002930474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008598935 RMS 0.002603809 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14633 0.00271 0.00641 0.00806 0.01006 Eigenvalues --- 0.01370 0.01600 0.01800 0.01969 0.02065 Eigenvalues --- 0.02261 0.02433 0.02644 0.03050 0.03382 Eigenvalues --- 0.04232 0.05595 0.06225 0.07035 0.07214 Eigenvalues --- 0.07344 0.07628 0.07972 0.08393 0.11641 Eigenvalues --- 0.13735 0.13951 0.21480 0.37585 0.38064 Eigenvalues --- 0.38088 0.38325 0.38411 0.38566 0.38708 Eigenvalues --- 0.38864 0.38890 0.39015 0.39420 0.42431 Eigenvalues --- 0.47331 0.552321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D17 1 0.29290 0.28689 -0.24240 -0.23383 0.19469 D20 D37 R13 D39 D16 1 0.18173 0.17839 -0.17618 0.17377 0.17345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03392 0.16527 0.00909 -0.14633 2 R2 -0.65743 -0.00402 -0.00398 0.00271 3 R3 0.00172 0.00188 0.00016 0.00641 4 R4 0.00143 -0.00372 0.00326 0.00806 5 R5 -0.03185 -0.15900 -0.00300 0.01006 6 R6 0.00000 -0.00079 -0.00014 0.01370 7 R7 0.65808 0.00781 0.00049 0.01600 8 R8 -0.00171 -0.00433 0.00109 0.01800 9 R9 -0.00142 0.00196 0.00085 0.01969 10 R10 -0.03320 0.14733 -0.00058 0.02065 11 R11 -0.00142 -0.00384 0.00094 0.02261 12 R12 -0.00172 -0.00097 0.00101 0.02433 13 R13 0.03166 -0.17618 0.00026 0.02644 14 R14 0.00000 -0.00052 -0.00026 0.03050 15 R15 0.00143 0.00292 0.00043 0.03382 16 R16 0.00172 0.00204 0.00533 0.04232 17 A1 0.07450 0.28689 -0.00668 0.05595 18 A2 -0.00533 -0.13013 0.00289 0.06225 19 A3 -0.01438 -0.01023 0.00259 0.07035 20 A4 -0.01728 -0.06188 0.00010 0.07214 21 A5 0.00968 0.00473 0.00234 0.07344 22 A6 -0.01500 0.01262 -0.00442 0.07628 23 A7 -0.00053 -0.01875 -0.00571 0.07972 24 A8 0.00835 -0.01550 0.00088 0.08393 25 A9 -0.00759 0.03110 0.00149 0.11641 26 A10 -0.07559 -0.24240 -0.00071 0.13735 27 A11 -0.00077 0.11815 0.00123 0.13951 28 A12 0.01245 0.00053 0.00736 0.21480 29 A13 0.01918 0.05777 0.00572 0.37585 30 A14 -0.00708 0.00016 -0.00142 0.38064 31 A15 0.01598 -0.02778 -0.00185 0.38088 32 A16 -0.07425 0.29290 -0.00172 0.38325 33 A17 -0.00949 0.01628 -0.00130 0.38411 34 A18 0.01852 -0.08176 -0.00073 0.38566 35 A19 0.01480 -0.00391 -0.00122 0.38708 36 A20 0.00311 -0.13562 -0.00339 0.38864 37 A21 0.01545 0.01554 -0.00075 0.38890 38 A22 0.00089 -0.02879 0.00032 0.39015 39 A23 -0.00854 -0.03284 -0.00811 0.39420 40 A24 0.00758 0.05526 -0.00779 0.42431 41 A25 0.07458 -0.23383 0.00886 0.47331 42 A26 0.00785 -0.02688 0.00260 0.55232 43 A27 -0.01948 0.07636 0.000001000.00000 44 A28 -0.01294 -0.02265 0.000001000.00000 45 A29 -0.00038 0.11273 0.000001000.00000 46 A30 -0.01612 -0.00372 0.000001000.00000 47 D1 0.06427 0.14316 0.000001000.00000 48 D2 0.06500 0.14697 0.000001000.00000 49 D3 0.05495 0.15128 0.000001000.00000 50 D4 0.05569 0.15508 0.000001000.00000 51 D5 -0.01008 -0.06502 0.000001000.00000 52 D6 -0.00934 -0.06122 0.000001000.00000 53 D7 0.00193 0.11415 0.000001000.00000 54 D8 0.04099 0.06580 0.000001000.00000 55 D9 0.08862 0.01303 0.000001000.00000 56 D10 -0.08818 -0.04469 0.000001000.00000 57 D11 -0.04912 -0.09304 0.000001000.00000 58 D12 -0.00150 -0.14581 0.000001000.00000 59 D13 -0.03866 0.03374 0.000001000.00000 60 D14 0.00040 -0.01461 0.000001000.00000 61 D15 0.04803 -0.06738 0.000001000.00000 62 D16 0.06135 0.17345 0.000001000.00000 63 D17 0.05425 0.19469 0.000001000.00000 64 D18 -0.01172 0.00024 0.000001000.00000 65 D19 0.06373 0.16049 0.000001000.00000 66 D20 0.05664 0.18173 0.000001000.00000 67 D21 -0.00933 -0.01272 0.000001000.00000 68 D22 -0.00183 0.11596 0.000001000.00000 69 D23 0.03846 0.03628 0.000001000.00000 70 D24 0.08758 -0.03626 0.000001000.00000 71 D25 -0.08768 0.02922 0.000001000.00000 72 D26 -0.04740 -0.05046 0.000001000.00000 73 D27 0.00172 -0.12300 0.000001000.00000 74 D28 -0.04073 0.05361 0.000001000.00000 75 D29 -0.00044 -0.02607 0.000001000.00000 76 D30 0.04867 -0.09861 0.000001000.00000 77 D31 -0.06295 0.13029 0.000001000.00000 78 D32 -0.06421 0.13914 0.000001000.00000 79 D33 0.01066 -0.09108 0.000001000.00000 80 D34 0.00939 -0.08224 0.000001000.00000 81 D35 -0.05515 0.12878 0.000001000.00000 82 D36 -0.05642 0.13762 0.000001000.00000 83 D37 -0.06152 0.17839 0.000001000.00000 84 D38 0.01091 -0.00512 0.000001000.00000 85 D39 -0.05536 0.17377 0.000001000.00000 86 D40 -0.06345 0.15204 0.000001000.00000 87 D41 0.00899 -0.03147 0.000001000.00000 88 D42 -0.05729 0.14742 0.000001000.00000 RFO step: Lambda0=5.630014552D-04 Lambda=-6.32684143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.04972527 RMS(Int)= 0.00457943 Iteration 2 RMS(Cart)= 0.00482790 RMS(Int)= 0.00171280 Iteration 3 RMS(Cart)= 0.00002857 RMS(Int)= 0.00171257 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00171257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63046 -0.00130 0.00000 -0.01720 -0.01811 2.61234 R2 6.00135 -0.00511 0.00000 -0.12873 -0.12708 5.87427 R3 2.03323 -0.00001 0.00000 0.00077 0.00077 2.03400 R4 2.03050 -0.00036 0.00000 -0.00032 -0.00032 2.03017 R5 2.60768 0.00860 0.00000 0.03119 0.02974 2.63743 R6 2.03275 0.00010 0.00000 0.00084 0.00084 2.03359 R7 6.01517 -0.00504 0.00000 -0.21493 -0.21448 5.80069 R8 2.03164 0.00008 0.00000 0.00422 0.00422 2.03586 R9 2.02653 0.00064 0.00000 0.00610 0.00610 2.03262 R10 2.63049 -0.00192 0.00000 -0.01070 -0.01213 2.61836 R11 2.02899 0.00046 0.00000 0.00149 0.00149 2.03049 R12 2.03087 0.00069 0.00000 0.00358 0.00358 2.03445 R13 2.61257 0.00616 0.00000 0.02083 0.01993 2.63250 R14 2.03291 0.00016 0.00000 0.00055 0.00055 2.03346 R15 2.02798 0.00054 0.00000 0.00212 0.00212 2.03010 R16 2.03124 0.00030 0.00000 0.00144 0.00144 2.03268 A1 1.00706 0.00096 0.00000 -0.01487 -0.01531 0.99175 A2 2.06638 0.00016 0.00000 0.01054 0.01083 2.07721 A3 2.07026 -0.00014 0.00000 0.00444 0.00414 2.07440 A4 2.47646 -0.00251 0.00000 -0.00962 -0.00931 2.46714 A5 1.68750 -0.00011 0.00000 0.00217 0.00213 1.68963 A6 1.98819 0.00110 0.00000 0.00076 0.00049 1.98868 A7 2.10349 0.00229 0.00000 -0.00709 -0.00999 2.09350 A8 2.06116 -0.00194 0.00000 -0.00072 0.00046 2.06162 A9 2.06564 -0.00027 0.00000 0.00118 0.00239 2.06803 A10 1.01904 -0.00839 0.00000 -0.00748 -0.00585 1.01319 A11 2.08328 0.00461 0.00000 -0.02626 -0.02419 2.05909 A12 2.08658 -0.00070 0.00000 -0.02908 -0.03178 2.05479 A13 2.40615 0.00432 0.00000 0.11881 0.11657 2.52272 A14 1.67227 0.00235 0.00000 0.01031 0.00634 1.67861 A15 2.00914 -0.00333 0.00000 -0.02255 -0.03348 1.97566 A16 1.01048 0.00107 0.00000 -0.01736 -0.01851 0.99197 A17 1.68909 -0.00025 0.00000 0.00987 0.00969 1.69878 A18 2.46430 -0.00238 0.00000 0.01946 0.01954 2.48384 A19 2.06933 0.00026 0.00000 0.00660 0.00644 2.07577 A20 2.08739 -0.00080 0.00000 -0.01171 -0.01031 2.07707 A21 1.97885 0.00149 0.00000 -0.00537 -0.00618 1.97267 A22 2.10355 0.00123 0.00000 0.00040 -0.00079 2.10276 A23 2.06047 -0.00148 0.00000 0.00019 0.00069 2.06117 A24 2.06501 0.00028 0.00000 -0.00748 -0.00717 2.05783 A25 1.02522 -0.00803 0.00000 -0.02884 -0.02716 0.99806 A26 1.66915 0.00198 0.00000 0.05648 0.05487 1.72403 A27 2.43188 0.00319 0.00000 0.03449 0.03302 2.46490 A28 2.08014 -0.00046 0.00000 -0.00283 -0.00284 2.07730 A29 2.09412 0.00383 0.00000 -0.00650 -0.00649 2.08763 A30 1.99151 -0.00222 0.00000 -0.03184 -0.03463 1.95688 D1 0.77153 0.00239 0.00000 -0.05261 -0.05315 0.71838 D2 -2.02089 0.00221 0.00000 -0.03176 -0.03177 -2.05266 D3 3.14101 -0.00053 0.00000 -0.06963 -0.07017 3.07084 D4 0.34860 -0.00071 0.00000 -0.04878 -0.04879 0.29980 D5 -0.61015 0.00179 0.00000 -0.04218 -0.04242 -0.65258 D6 2.88062 0.00162 0.00000 -0.02133 -0.02105 2.85957 D7 3.10922 0.00294 0.00000 0.01687 0.01711 3.12633 D8 0.99942 0.00278 0.00000 0.04971 0.05034 1.04975 D9 -1.41144 -0.00082 0.00000 -0.03777 -0.03813 -1.44957 D10 1.43258 0.00024 0.00000 0.01224 0.01245 1.44503 D11 -0.67722 0.00009 0.00000 0.04509 0.04567 -0.63154 D12 -3.08808 -0.00352 0.00000 -0.04239 -0.04279 -3.13087 D13 -1.08372 0.00264 0.00000 0.02415 0.02427 -1.05945 D14 3.08966 0.00248 0.00000 0.05700 0.05750 -3.13603 D15 0.67880 -0.00113 0.00000 -0.03048 -0.03097 0.64783 D16 -0.79875 0.00331 0.00000 0.05289 0.05313 -0.74562 D17 -3.08082 0.00145 0.00000 -0.09590 -0.09233 3.11004 D18 0.55818 0.00108 0.00000 0.08362 0.08137 0.63954 D19 1.99279 0.00317 0.00000 0.03161 0.03129 2.02407 D20 -0.28928 0.00131 0.00000 -0.11718 -0.11417 -0.40345 D21 -2.93347 0.00093 0.00000 0.06234 0.05952 -2.87395 D22 3.12063 0.00179 0.00000 0.00273 0.00285 3.12349 D23 -1.07523 0.00203 0.00000 0.00800 0.00831 -1.06693 D24 1.39899 0.00080 0.00000 0.05096 0.05189 1.45088 D25 -1.41291 -0.00139 0.00000 -0.09613 -0.09851 -1.51142 D26 0.67441 -0.00114 0.00000 -0.09085 -0.09306 0.58135 D27 -3.13455 -0.00237 0.00000 -0.04789 -0.04948 3.09916 D28 1.00360 0.00203 0.00000 0.04255 0.04376 1.04736 D29 3.09091 0.00228 0.00000 0.04783 0.04922 3.14013 D30 -0.71804 0.00105 0.00000 0.09079 0.09280 -0.62525 D31 0.76117 0.00245 0.00000 -0.02529 -0.02630 0.73487 D32 -2.02711 0.00232 0.00000 -0.00212 -0.00270 -2.02980 D33 -0.62567 0.00227 0.00000 -0.02217 -0.02213 -0.64780 D34 2.86924 0.00214 0.00000 0.00100 0.00147 2.87071 D35 3.10963 0.00005 0.00000 -0.00141 -0.00215 3.10748 D36 0.32136 -0.00008 0.00000 0.02176 0.02144 0.34280 D37 -0.79120 0.00333 0.00000 0.04269 0.04291 -0.74829 D38 0.57063 0.00075 0.00000 0.10160 0.10126 0.67189 D39 -3.10193 0.00248 0.00000 0.00621 0.00666 -3.09526 D40 1.99618 0.00311 0.00000 0.02099 0.02091 2.01709 D41 -2.92518 0.00053 0.00000 0.07989 0.07926 -2.84592 D42 -0.31455 0.00226 0.00000 -0.01549 -0.01533 -0.32988 Item Value Threshold Converged? Maximum Force 0.008599 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.154206 0.001800 NO RMS Displacement 0.051986 0.001200 NO Predicted change in Energy=-3.412801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482144 -0.103740 -0.470327 2 6 0 1.113038 0.482675 0.725871 3 6 0 0.124407 -0.106943 1.515074 4 6 0 -0.151013 0.118786 -1.533793 5 6 0 -1.106654 -0.479822 -0.728662 6 6 0 -1.468613 0.097020 0.486597 7 1 0 2.198177 0.397524 -1.098466 8 1 0 1.324588 1.528652 0.864566 9 1 0 -1.298027 -1.529984 -0.864472 10 1 0 -1.547042 1.166372 0.553056 11 1 0 -2.180428 -0.401502 1.120486 12 1 0 1.523642 -1.175530 -0.531243 13 1 0 -0.117551 0.360578 2.455033 14 1 0 0.090535 -1.181281 1.555120 15 1 0 -0.120764 1.191090 -1.595210 16 1 0 0.133789 -0.363852 -2.453021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382393 0.000000 3 C 2.405260 1.395666 0.000000 4 C 1.961550 2.614636 3.069593 0.000000 5 C 2.628697 2.822960 2.586291 1.385575 0.000000 6 C 3.108532 2.621241 1.907113 2.412160 1.393059 7 H 1.076349 2.124377 3.374255 2.405390 3.439244 8 H 2.114584 1.076131 2.130438 3.149166 3.533169 9 H 3.149424 3.520401 3.116184 2.117091 1.076061 10 H 3.440416 2.751968 2.310963 2.720527 2.132298 11 H 4.004220 3.432843 2.356847 3.381482 2.139736 12 H 1.074322 2.120985 2.699473 2.341972 2.727901 13 H 3.366355 2.125855 1.077331 3.996288 3.438097 14 H 2.683302 2.121773 1.075618 3.360046 2.672259 15 H 2.347607 2.722414 3.379181 1.074487 2.124814 16 H 2.411803 3.432330 3.976414 1.076584 2.127337 6 7 8 9 10 6 C 0.000000 7 H 4.006004 0.000000 8 H 3.161393 2.428189 0.000000 9 H 2.121703 3.999185 4.384397 0.000000 10 H 1.074282 4.164770 2.911107 3.056424 0.000000 11 H 1.075649 4.973366 4.009505 2.447889 1.783643 12 H 3.407194 1.803119 3.049674 2.863302 4.011148 13 H 2.401993 4.241617 2.444126 3.998357 2.512024 14 H 2.281828 3.738489 3.056713 2.811428 3.032700 15 H 2.710647 2.500798 2.872888 3.053550 2.578745 16 H 3.379563 2.583836 4.000745 2.435867 3.768723 11 12 13 14 15 11 H 0.000000 12 H 4.128858 0.000000 13 H 2.572400 3.737779 0.000000 14 H 2.440130 2.531154 1.797352 0.000000 15 H 3.762123 3.071969 4.134517 3.949351 0.000000 16 H 4.257578 2.506740 4.967591 4.090875 1.794013 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 -1.534330 0.079851 0.264528 2 6 0 -0.920837 -1.040464 -0.264180 3 6 0 0.302242 -1.473236 0.250282 4 6 0 -0.284032 1.495438 -0.265139 5 6 0 0.912773 1.039922 0.263995 6 6 0 1.525624 -0.099400 -0.252698 7 1 0 -2.443496 0.438856 -0.186093 8 1 0 -1.198732 -1.350185 -1.256604 9 1 0 1.172600 1.342155 1.263521 10 1 0 1.503034 -0.267701 -1.313474 11 1 0 2.432016 -0.465330 0.196267 12 1 0 -1.474649 0.252655 1.323180 13 1 0 0.737599 -2.366766 -0.165303 14 1 0 0.461626 -1.377497 1.309709 15 1 0 -0.445516 1.421367 -1.324836 16 1 0 -0.753126 2.359789 0.172903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6166213 4.2608531 2.5562079 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 234.3909829594 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.909136 0.004613 -0.007469 -0.416407 Ang= 49.23 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=4724691. 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) = -231.617546698 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0011 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 0.008199983 -0.001460558 0.003662669 2 6 0.006425392 0.003562266 0.001211861 3 6 0.000951781 -0.005769449 0.004973984 4 6 -0.011180981 0.001922857 -0.007346742 5 6 -0.004488200 -0.003616208 -0.009168182 6 6 0.000608973 0.007580584 0.007505126 7 1 0.000635137 -0.000508677 0.000356762 8 1 -0.000216357 -0.000305723 0.000869074 9 1 -0.000070406 0.000020708 -0.000239612 10 1 -0.001540090 0.001261463 -0.003084349 11 1 -0.001828012 -0.002183639 -0.002293662 12 1 0.000925884 0.000237660 -0.000266323 13 1 -0.002097963 0.000120418 -0.000889979 14 1 0.003850804 0.000037072 0.003695493 15 1 -0.000350804 0.000104136 0.000391466 16 1 0.000174858 -0.001002909 0.000622417 ------------------------------------------------------------------- Cartesian Forces: Max 0.011180981 RMS 0.003753543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013842718 RMS 0.003506252 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15098 -0.00360 0.00639 0.00685 0.00957 Eigenvalues --- 0.01372 0.01642 0.01841 0.01989 0.02065 Eigenvalues --- 0.02281 0.02516 0.02776 0.03042 0.03834 Eigenvalues --- 0.04068 0.06200 0.06660 0.07055 0.07225 Eigenvalues --- 0.07377 0.07867 0.08343 0.10300 0.11597 Eigenvalues --- 0.13655 0.13880 0.23804 0.37575 0.38063 Eigenvalues --- 0.38087 0.38325 0.38411 0.38566 0.38713 Eigenvalues --- 0.38862 0.38914 0.39024 0.39393 0.42389 Eigenvalues --- 0.47855 0.552271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D17 1 0.28579 0.28159 -0.24084 -0.22734 0.21350 D20 R13 D3 D39 R1 1 0.20847 -0.17519 0.16801 0.16780 0.16555 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03259 0.16555 -0.00881 -0.15098 2 R2 -0.66155 0.02335 0.00507 -0.00360 3 R3 0.00171 0.00142 0.00030 0.00639 4 R4 0.00141 -0.00358 0.00149 0.00685 5 R5 -0.03175 -0.16179 -0.00096 0.00957 6 R6 0.00000 -0.00072 -0.00017 0.01372 7 R7 0.65730 0.06436 0.00058 0.01642 8 R8 -0.00173 -0.00576 0.00140 0.01841 9 R9 -0.00145 0.00034 -0.00021 0.01989 10 R10 -0.03362 0.14668 -0.00024 0.02065 11 R11 -0.00145 -0.00395 0.00126 0.02281 12 R12 -0.00174 -0.00181 -0.00046 0.02516 13 R13 0.03159 -0.17519 0.00148 0.02776 14 R14 0.00000 -0.00042 -0.00073 0.03042 15 R15 0.00141 0.00226 0.00542 0.03834 16 R16 0.00171 0.00129 0.00353 0.04068 17 A1 0.07109 0.28159 0.00178 0.06200 18 A2 -0.00210 -0.12533 -0.00480 0.06660 19 A3 -0.01423 -0.00969 -0.00027 0.07055 20 A4 -0.01522 -0.05841 0.00089 0.07225 21 A5 0.00848 -0.00092 -0.00059 0.07377 22 A6 -0.01562 0.01558 -0.00233 0.07867 23 A7 -0.00163 -0.01417 0.00042 0.08343 24 A8 0.01005 -0.01526 0.01471 0.10300 25 A9 -0.00879 0.02878 0.00212 0.11597 26 A10 -0.07058 -0.24084 -0.00063 0.13655 27 A11 0.00778 0.15098 0.00000 0.13880 28 A12 0.01413 0.01914 -0.02273 0.23804 29 A13 0.01452 0.00781 -0.00195 0.37575 30 A14 -0.01073 -0.00356 -0.00101 0.38063 31 A15 0.01562 -0.00941 -0.00003 0.38087 32 A16 -0.07200 0.28579 -0.00003 0.38325 33 A17 -0.00891 0.01051 -0.00031 0.38411 34 A18 0.01570 -0.08095 0.00012 0.38566 35 A19 0.01425 -0.00371 0.00128 0.38713 36 A20 0.00454 -0.13459 -0.00073 0.38862 37 A21 0.01508 0.01957 0.00239 0.38914 38 A22 0.00095 -0.01991 0.00191 0.39024 39 A23 -0.01018 -0.03601 -0.00407 0.39393 40 A24 0.00889 0.05213 0.00041 0.42389 41 A25 0.07195 -0.22734 -0.01106 0.47855 42 A26 0.00902 -0.04503 0.00057 0.55227 43 A27 -0.01578 0.06193 0.000001000.00000 44 A28 -0.01597 -0.01025 0.000001000.00000 45 A29 -0.00270 0.12540 0.000001000.00000 46 A30 -0.01574 0.00480 0.000001000.00000 47 D1 0.05980 0.15445 0.000001000.00000 48 D2 0.06270 0.15022 0.000001000.00000 49 D3 0.05171 0.16801 0.000001000.00000 50 D4 0.05461 0.16379 0.000001000.00000 51 D5 -0.01239 -0.04742 0.000001000.00000 52 D6 -0.00948 -0.05165 0.000001000.00000 53 D7 0.00154 0.10868 0.000001000.00000 54 D8 0.03963 0.05062 0.000001000.00000 55 D9 0.08866 0.02249 0.000001000.00000 56 D10 -0.08711 -0.04459 0.000001000.00000 57 D11 -0.04903 -0.10264 0.000001000.00000 58 D12 0.00001 -0.13077 0.000001000.00000 59 D13 -0.03884 0.02935 0.000001000.00000 60 D14 -0.00075 -0.02871 0.000001000.00000 61 D15 0.04828 -0.05684 0.000001000.00000 62 D16 0.06194 0.14947 0.000001000.00000 63 D17 0.05387 0.21350 0.000001000.00000 64 D18 -0.00888 -0.02639 0.000001000.00000 65 D19 0.06298 0.14444 0.000001000.00000 66 D20 0.05491 0.20847 0.000001000.00000 67 D21 -0.00784 -0.03142 0.000001000.00000 68 D22 -0.00042 0.11584 0.000001000.00000 69 D23 0.03934 0.03918 0.000001000.00000 70 D24 0.08889 -0.04823 0.000001000.00000 71 D25 -0.08990 0.05598 0.000001000.00000 72 D26 -0.05014 -0.02068 0.000001000.00000 73 D27 -0.00058 -0.10809 0.000001000.00000 74 D28 -0.03999 0.03726 0.000001000.00000 75 D29 -0.00023 -0.03940 0.000001000.00000 76 D30 0.04933 -0.12681 0.000001000.00000 77 D31 -0.06284 0.13645 0.000001000.00000 78 D32 -0.06370 0.13645 0.000001000.00000 79 D33 0.00989 -0.07727 0.000001000.00000 80 D34 0.00904 -0.07727 0.000001000.00000 81 D35 -0.05444 0.12349 0.000001000.00000 82 D36 -0.05529 0.12348 0.000001000.00000 83 D37 -0.05858 0.16168 0.000001000.00000 84 D38 0.01286 -0.04184 0.000001000.00000 85 D39 -0.05232 0.16780 0.000001000.00000 86 D40 -0.06174 0.14318 0.000001000.00000 87 D41 0.00970 -0.06034 0.000001000.00000 88 D42 -0.05548 0.14930 0.000001000.00000 RFO step: Lambda0=5.119537911D-04 Lambda=-1.00383872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.10713173 RMS(Int)= 0.00805307 Iteration 2 RMS(Cart)= 0.00665662 RMS(Int)= 0.00378866 Iteration 3 RMS(Cart)= 0.00005530 RMS(Int)= 0.00378831 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00378831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61234 -0.00366 0.00000 0.00948 0.00875 2.62110 R2 5.87427 0.01153 0.00000 0.06865 0.06947 5.94374 R3 2.03400 -0.00002 0.00000 0.00129 0.00129 2.03529 R4 2.03017 -0.00019 0.00000 -0.00062 -0.00062 2.02955 R5 2.63743 0.00116 0.00000 0.01369 0.01296 2.65039 R6 2.03359 -0.00023 0.00000 -0.00189 -0.00189 2.03170 R7 5.80069 0.01384 0.00000 0.10551 0.10598 5.90667 R8 2.03586 -0.00025 0.00000 0.00705 0.00705 2.04291 R9 2.03262 -0.00002 0.00000 0.00669 0.00669 2.03931 R10 2.61836 -0.00776 0.00000 0.00515 0.00441 2.62277 R11 2.03049 0.00007 0.00000 -0.00048 -0.00048 2.03001 R12 2.03445 -0.00004 0.00000 0.00042 0.00042 2.03487 R13 2.63250 0.00169 0.00000 0.00042 -0.00031 2.63219 R14 2.03346 0.00002 0.00000 -0.00203 -0.00203 2.03143 R15 2.03010 0.00118 0.00000 0.00227 0.00227 2.03236 R16 2.03268 0.00087 0.00000 0.00177 0.00177 2.03445 A1 0.99175 0.00203 0.00000 0.06977 0.07129 1.06305 A2 2.07721 -0.00073 0.00000 0.00548 0.01165 2.08887 A3 2.07440 -0.00014 0.00000 0.00086 -0.00333 2.07107 A4 2.46714 -0.00091 0.00000 -0.07398 -0.07662 2.39052 A5 1.68963 0.00070 0.00000 0.04812 0.04821 1.73784 A6 1.98868 -0.00015 0.00000 -0.02039 -0.02232 1.96636 A7 2.09350 -0.00422 0.00000 -0.01710 -0.01856 2.07494 A8 2.06162 0.00303 0.00000 0.00831 0.00878 2.07040 A9 2.06803 0.00151 0.00000 0.00048 0.00073 2.06876 A10 1.01319 0.00977 0.00000 0.03539 0.03878 1.05197 A11 2.05909 -0.00682 0.00000 -0.06305 -0.06485 1.99424 A12 2.05479 0.00117 0.00000 -0.04837 -0.05561 1.99918 A13 2.52272 -0.00426 0.00000 0.09057 0.08761 2.61033 A14 1.67861 0.00160 0.00000 0.05981 0.05686 1.73546 A15 1.97566 0.00143 0.00000 -0.05393 -0.07291 1.90275 A16 0.99197 0.00359 0.00000 0.09555 0.09745 1.08942 A17 1.69878 -0.00129 0.00000 -0.00192 0.00117 1.69995 A18 2.48384 -0.00089 0.00000 0.02628 0.02661 2.51046 A19 2.07577 -0.00104 0.00000 -0.04836 -0.05404 2.02173 A20 2.07707 -0.00152 0.00000 -0.03733 -0.04144 2.03563 A21 1.97267 0.00146 0.00000 -0.00356 -0.00794 1.96473 A22 2.10276 -0.00648 0.00000 -0.05524 -0.05701 2.04575 A23 2.06117 0.00362 0.00000 0.02195 0.02259 2.08376 A24 2.05783 0.00289 0.00000 0.01805 0.01816 2.07599 A25 0.99806 0.01097 0.00000 0.07045 0.07401 1.07207 A26 1.72403 -0.00115 0.00000 0.04197 0.04504 1.76907 A27 2.46490 -0.00303 0.00000 0.04344 0.04223 2.50712 A28 2.07730 0.00004 0.00000 -0.06689 -0.07587 2.00143 A29 2.08763 -0.00773 0.00000 -0.05501 -0.06111 2.02651 A30 1.95688 0.00331 0.00000 -0.01142 -0.02426 1.93262 D1 0.71838 0.00249 0.00000 0.00592 0.00339 0.72177 D2 -2.05266 0.00120 0.00000 0.03036 0.02893 -2.02372 D3 3.07084 0.00193 0.00000 -0.07579 -0.07636 2.99448 D4 0.29980 0.00064 0.00000 -0.05135 -0.05081 0.24899 D5 -0.65258 0.00000 0.00000 -0.10837 -0.10902 -0.76160 D6 2.85957 -0.00129 0.00000 -0.08394 -0.08348 2.77609 D7 3.12633 0.00057 0.00000 0.05660 0.05414 -3.10272 D8 1.04975 0.00175 0.00000 0.17717 0.17506 1.22482 D9 -1.44957 0.00195 0.00000 0.02633 0.02328 -1.42629 D10 1.44503 -0.00109 0.00000 -0.07376 -0.07200 1.37303 D11 -0.63154 0.00009 0.00000 0.04681 0.04892 -0.58262 D12 -3.13087 0.00029 0.00000 -0.10403 -0.10286 3.04946 D13 -1.05945 -0.00057 0.00000 0.00771 0.00873 -1.05072 D14 -3.13603 0.00061 0.00000 0.12828 0.12966 -3.00637 D15 0.64783 0.00081 0.00000 -0.02256 -0.02213 0.62571 D16 -0.74562 -0.00461 0.00000 0.06433 0.06519 -0.68042 D17 3.11004 -0.00279 0.00000 -0.06736 -0.06014 3.04990 D18 0.63954 0.00305 0.00000 0.20342 0.19756 0.83711 D19 2.02407 -0.00300 0.00000 0.04143 0.04137 2.06544 D20 -0.40345 -0.00118 0.00000 -0.09026 -0.08397 -0.48742 D21 -2.87395 0.00466 0.00000 0.18052 0.17374 -2.70022 D22 3.12349 0.00030 0.00000 0.06678 0.06877 -3.09093 D23 -1.06693 -0.00090 0.00000 -0.01245 -0.01095 -1.07788 D24 1.45088 -0.00199 0.00000 0.02676 0.02771 1.47859 D25 -1.51142 0.00351 0.00000 -0.04532 -0.04648 -1.55789 D26 0.58135 0.00231 0.00000 -0.12456 -0.12620 0.45515 D27 3.09916 0.00122 0.00000 -0.08535 -0.08754 3.01162 D28 1.04736 0.00210 0.00000 0.17166 0.17344 1.22080 D29 3.14013 0.00090 0.00000 0.09242 0.09372 -3.04934 D30 -0.62525 -0.00019 0.00000 0.13163 0.13238 -0.49287 D31 0.73487 0.00055 0.00000 -0.03643 -0.03770 0.69717 D32 -2.02980 -0.00021 0.00000 0.00413 0.00254 -2.02727 D33 -0.64780 -0.00093 0.00000 -0.13670 -0.13422 -0.78201 D34 2.87071 -0.00169 0.00000 -0.09614 -0.09397 2.77674 D35 3.10748 0.00049 0.00000 0.02048 0.01925 3.12673 D36 0.34280 -0.00028 0.00000 0.06104 0.05949 0.40229 D37 -0.74829 -0.00349 0.00000 0.10066 0.10013 -0.64816 D38 0.67189 0.00214 0.00000 0.25342 0.24737 0.91926 D39 -3.09526 -0.00431 0.00000 0.01796 0.02160 -3.07366 D40 2.01709 -0.00257 0.00000 0.06103 0.06110 2.07819 D41 -2.84592 0.00306 0.00000 0.21380 0.20835 -2.63757 D42 -0.32988 -0.00339 0.00000 -0.02167 -0.01743 -0.34731 Item Value Threshold Converged? Maximum Force 0.013843 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.361502 0.001800 NO RMS Displacement 0.109915 0.001200 NO Predicted change in Energy=-7.048217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504482 -0.070389 -0.432583 2 6 0 1.185400 0.482541 0.798796 3 6 0 0.185248 -0.122003 1.574232 4 6 0 -0.161410 0.070372 -1.526197 5 6 0 -1.205080 -0.480685 -0.795864 6 6 0 -1.516526 0.119080 0.422104 7 1 0 2.169069 0.455462 -1.097261 8 1 0 1.414708 1.518339 0.973280 9 1 0 -1.472775 -1.509960 -0.952464 10 1 0 -1.685297 1.179957 0.369974 11 1 0 -2.284776 -0.360891 1.003871 12 1 0 1.602003 -1.137244 -0.508530 13 1 0 0.058892 0.314612 2.555098 14 1 0 0.281834 -1.192059 1.675379 15 1 0 -0.156173 1.142071 -1.599766 16 1 0 0.080630 -0.409158 -2.459459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387025 0.000000 3 C 2.402155 1.402526 0.000000 4 C 1.997749 2.718340 3.125674 0.000000 5 C 2.764424 3.030699 2.771105 1.387911 0.000000 6 C 3.145294 2.752163 2.069192 2.373728 1.392897 7 H 1.077029 2.136205 3.377260 2.400711 3.514555 8 H 2.123338 1.075130 2.136220 3.290614 3.740221 9 H 3.347641 3.755378 3.325607 2.132205 1.074984 10 H 3.518828 2.985159 2.577649 2.673738 2.085070 11 H 4.062790 3.577087 2.546251 3.331053 2.102175 12 H 1.073992 2.122820 2.715844 2.367194 2.897127 13 H 3.341286 2.093279 1.081062 4.094527 3.668660 14 H 2.682632 2.095021 1.079157 3.469911 2.970523 15 H 2.364349 2.826286 3.433470 1.074234 2.092798 16 H 2.500069 3.554134 4.045253 1.076806 2.103738 6 7 8 9 10 6 C 0.000000 7 H 4.000654 0.000000 8 H 3.294518 2.446611 0.000000 9 H 2.131930 4.140879 4.606152 0.000000 10 H 1.075481 4.187339 3.176242 3.004940 0.000000 11 H 1.076584 4.991786 4.149532 2.409762 1.770709 12 H 3.488503 1.790219 3.046796 3.128937 4.116738 13 H 2.658916 4.220476 2.406106 4.240054 2.926735 14 H 2.554189 3.736779 3.020365 3.175731 3.346661 15 H 2.642920 2.476024 3.038060 3.030794 2.493899 16 H 3.336667 2.639078 4.156766 2.428140 3.694520 11 12 13 14 15 11 H 0.000000 12 H 4.242302 0.000000 13 H 2.890568 3.724902 0.000000 14 H 2.780152 2.552510 1.758882 0.000000 15 H 3.683581 3.078515 4.241914 4.045564 0.000000 16 H 4.194297 2.578916 5.066566 4.213110 1.789263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985716 1.200546 0.221330 2 6 0 -1.482768 0.002240 -0.269426 3 6 0 -1.000280 -1.201159 0.265471 4 6 0 0.965178 1.182585 -0.208426 5 6 0 1.500482 -0.007337 0.264682 6 6 0 0.997721 -1.190055 -0.272508 7 1 0 -1.242073 2.124842 -0.268519 8 1 0 -1.918288 -0.010761 -1.252308 9 1 0 1.956734 -0.030530 1.237764 10 1 0 1.010499 -1.236226 -1.346922 11 1 0 1.378254 -2.102967 0.152721 12 1 0 -0.868499 1.313446 1.282920 13 1 0 -1.500664 -2.084564 -0.105888 14 1 0 -0.979426 -1.235924 1.343866 15 1 0 0.845227 1.251114 -1.273740 16 1 0 1.350535 2.090643 0.223363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7079190 3.7828816 2.3906759 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 229.8066643214 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.909921 -0.002743 0.004714 0.414746 Ang= -49.01 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) = -231.603049741 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0019 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 0.005588499 -0.006642464 -0.009198437 2 6 -0.018340046 0.002955047 -0.011119546 3 6 0.020942312 0.000487975 0.011016293 4 6 -0.012018501 0.009238317 -0.018399464 5 6 0.022682726 -0.008954066 0.015954241 6 6 -0.019855230 -0.002875841 0.004112411 7 1 0.002589818 0.000319519 0.003094155 8 1 -0.001637203 0.001073215 -0.000956606 9 1 0.002559644 -0.001392227 0.000772202 10 1 0.014912960 0.004366581 0.011657938 11 1 0.002164359 -0.001320681 0.005479030 12 1 -0.002741605 -0.001258677 -0.000072332 13 1 -0.014667660 0.004263639 -0.004470776 14 1 -0.014737028 -0.001645506 -0.009673664 15 1 0.005144691 0.001761033 0.000971510 16 1 0.007412264 -0.000375864 0.000833046 ------------------------------------------------------------------- Cartesian Forces: Max 0.022682726 RMS 0.009278161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026599120 RMS 0.007894333 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14531 0.00636 0.00671 0.00936 0.01217 Eigenvalues --- 0.01449 0.01697 0.01909 0.01977 0.02141 Eigenvalues --- 0.02256 0.02725 0.02946 0.03236 0.03857 Eigenvalues --- 0.04669 0.06146 0.06923 0.07037 0.07244 Eigenvalues --- 0.07423 0.07928 0.08812 0.10753 0.11529 Eigenvalues --- 0.13478 0.13772 0.26835 0.37567 0.38063 Eigenvalues --- 0.38085 0.38325 0.38408 0.38566 0.38722 Eigenvalues --- 0.38852 0.38967 0.39023 0.39352 0.42326 Eigenvalues --- 0.51058 0.552271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D20 1 0.27748 0.27654 -0.25007 -0.24624 0.21462 D17 D3 A11 D4 R13 1 0.21442 0.18635 0.18268 0.17627 -0.17082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02986 0.16537 -0.01726 -0.14531 2 R2 -0.65872 0.00989 0.00039 0.00636 3 R3 0.00172 0.00110 0.00071 0.00671 4 R4 0.00142 -0.00320 -0.00043 0.00936 5 R5 -0.03431 -0.16009 -0.00586 0.01217 6 R6 0.00000 -0.00029 -0.00450 0.01449 7 R7 0.65803 0.04659 -0.00301 0.01697 8 R8 -0.00172 -0.00710 0.00230 0.01909 9 R9 -0.00143 -0.00099 -0.00077 0.01977 10 R10 -0.03018 0.14995 0.00328 0.02141 11 R11 -0.00144 -0.00346 -0.00043 0.02256 12 R12 -0.00173 -0.00173 -0.00015 0.02725 13 R13 0.03157 -0.17082 -0.00544 0.02946 14 R14 0.00000 0.00008 -0.01219 0.03236 15 R15 0.00142 0.00229 -0.00168 0.03857 16 R16 0.00172 0.00140 -0.01515 0.04669 17 A1 0.07889 0.27654 0.00085 0.06146 18 A2 0.00154 -0.11030 -0.00510 0.06923 19 A3 -0.02006 -0.02866 -0.00403 0.07037 20 A4 -0.01831 -0.05935 -0.00513 0.07244 21 A5 0.00672 -0.00108 0.00588 0.07423 22 A6 -0.01674 0.01398 0.00319 0.07928 23 A7 -0.00132 -0.00814 0.01899 0.08812 24 A8 0.01182 -0.01690 -0.01183 0.10753 25 A9 -0.01118 0.02652 -0.01024 0.11529 26 A10 -0.07355 -0.25007 0.00057 0.13478 27 A11 0.01867 0.18268 -0.00286 0.13772 28 A12 0.02325 0.05764 0.03721 0.26835 29 A13 0.01010 -0.02012 -0.00407 0.37567 30 A14 -0.01530 -0.02314 0.00117 0.38063 31 A15 0.01592 0.03110 0.00088 0.38085 32 A16 -0.07546 0.27748 0.00177 0.38325 33 A17 -0.01183 0.02471 -0.00113 0.38408 34 A18 0.01522 -0.08592 -0.00038 0.38566 35 A19 0.02037 -0.01370 -0.00197 0.38722 36 A20 0.00840 -0.13598 0.00260 0.38852 37 A21 0.01708 0.01130 -0.00570 0.38967 38 A22 -0.00140 -0.00346 0.00115 0.39023 39 A23 -0.01160 -0.04207 -0.00595 0.39352 40 A24 0.01299 0.04503 0.00706 0.42326 41 A25 0.07685 -0.24624 0.04853 0.51058 42 A26 0.01516 -0.06858 -0.00860 0.55227 43 A27 -0.01474 0.04553 0.000001000.00000 44 A28 -0.02565 0.03191 0.000001000.00000 45 A29 -0.00940 0.15074 0.000001000.00000 46 A30 -0.01717 0.02795 0.000001000.00000 47 D1 0.05338 0.15269 0.000001000.00000 48 D2 0.05776 0.14261 0.000001000.00000 49 D3 0.05322 0.18635 0.000001000.00000 50 D4 0.05761 0.17627 0.000001000.00000 51 D5 -0.01461 -0.02853 0.000001000.00000 52 D6 -0.01022 -0.03862 0.000001000.00000 53 D7 -0.00296 0.08937 0.000001000.00000 54 D8 0.03422 0.01737 0.000001000.00000 55 D9 0.08724 0.01025 0.000001000.00000 56 D10 -0.08735 -0.03156 0.000001000.00000 57 D11 -0.05017 -0.10356 0.000001000.00000 58 D12 0.00285 -0.11067 0.000001000.00000 59 D13 -0.03755 0.02929 0.000001000.00000 60 D14 -0.00037 -0.04271 0.000001000.00000 61 D15 0.05265 -0.04982 0.000001000.00000 62 D16 0.06027 0.13758 0.000001000.00000 63 D17 0.05203 0.21442 0.000001000.00000 64 D18 -0.00859 -0.04769 0.000001000.00000 65 D19 0.06112 0.13778 0.000001000.00000 66 D20 0.05288 0.21462 0.000001000.00000 67 D21 -0.00774 -0.04749 0.000001000.00000 68 D22 0.00327 0.10158 0.000001000.00000 69 D23 0.04027 0.04453 0.000001000.00000 70 D24 0.09245 -0.05478 0.000001000.00000 71 D25 -0.09127 0.06192 0.000001000.00000 72 D26 -0.05427 0.00487 0.000001000.00000 73 D27 -0.00209 -0.09443 0.000001000.00000 74 D28 -0.03647 0.00704 0.000001000.00000 75 D29 0.00053 -0.05001 0.000001000.00000 76 D30 0.05271 -0.14931 0.000001000.00000 77 D31 -0.05640 0.13914 0.000001000.00000 78 D32 -0.05958 0.12930 0.000001000.00000 79 D33 0.01028 -0.04775 0.000001000.00000 80 D34 0.00710 -0.05759 0.000001000.00000 81 D35 -0.05313 0.11594 0.000001000.00000 82 D36 -0.05631 0.10610 0.000001000.00000 83 D37 -0.05735 0.13939 0.000001000.00000 84 D38 0.01073 -0.07586 0.000001000.00000 85 D39 -0.05225 0.15716 0.000001000.00000 86 D40 -0.06023 0.12776 0.000001000.00000 87 D41 0.00785 -0.08750 0.000001000.00000 88 D42 -0.05513 0.14552 0.000001000.00000 RFO step: Lambda0=2.021887552D-03 Lambda=-2.43908404D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06770777 RMS(Int)= 0.00397619 Iteration 2 RMS(Cart)= 0.00305155 RMS(Int)= 0.00217689 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00217683 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00217683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62110 0.00901 0.00000 0.01115 0.01073 2.63183 R2 5.94374 -0.01412 0.00000 -0.02619 -0.02541 5.91834 R3 2.03529 -0.00016 0.00000 -0.00113 -0.00113 2.03416 R4 2.02955 0.00101 0.00000 0.00152 0.00152 2.03107 R5 2.65039 0.00696 0.00000 -0.01709 -0.01762 2.63277 R6 2.03170 0.00053 0.00000 0.00129 0.00129 2.03299 R7 5.90667 -0.01701 0.00000 -0.01574 -0.01566 5.89101 R8 2.04291 -0.00062 0.00000 -0.00631 -0.00631 2.03660 R9 2.03931 -0.00059 0.00000 -0.00556 -0.00556 2.03375 R10 2.62277 0.01666 0.00000 0.01180 0.01125 2.63402 R11 2.03001 0.00172 0.00000 0.00232 0.00232 2.03233 R12 2.03487 0.00111 0.00000 -0.00006 -0.00006 2.03481 R13 2.63219 0.01849 0.00000 0.00179 0.00136 2.63356 R14 2.03143 0.00058 0.00000 0.00174 0.00174 2.03316 R15 2.03236 0.00140 0.00000 0.00077 0.00077 2.03313 R16 2.03445 0.00201 0.00000 0.00127 0.00127 2.03572 A1 1.06305 -0.02395 0.00000 -0.04347 -0.04304 1.02000 A2 2.08887 0.01002 0.00000 -0.00655 -0.00454 2.08433 A3 2.07107 0.00171 0.00000 0.00434 0.00354 2.07461 A4 2.39052 0.00969 0.00000 0.04416 0.04333 2.43386 A5 1.73784 0.00188 0.00000 -0.00823 -0.00860 1.72924 A6 1.96636 -0.00476 0.00000 0.00070 -0.00021 1.96615 A7 2.07494 0.00875 0.00000 0.02408 0.02302 2.09796 A8 2.07040 -0.00320 0.00000 -0.00763 -0.00738 2.06302 A9 2.06876 -0.00547 0.00000 -0.00713 -0.00692 2.06184 A10 1.05197 -0.00816 0.00000 -0.04845 -0.04584 1.00613 A11 1.99424 0.00615 0.00000 0.05330 0.05171 2.04595 A12 1.99918 0.00346 0.00000 0.05636 0.05216 2.05134 A13 2.61033 -0.00624 0.00000 -0.10806 -0.10822 2.50211 A14 1.73546 -0.00094 0.00000 -0.00305 -0.00497 1.73049 A15 1.90275 0.00528 0.00000 0.07234 0.06027 1.96302 A16 1.08942 -0.02660 0.00000 -0.06008 -0.05951 1.02991 A17 1.69995 0.00368 0.00000 0.01552 0.01606 1.71601 A18 2.51046 0.00329 0.00000 -0.03795 -0.03699 2.47347 A19 2.02173 0.00315 0.00000 0.03511 0.03348 2.05522 A20 2.03563 0.01668 0.00000 0.03682 0.03463 2.07026 A21 1.96473 -0.00517 0.00000 0.00357 0.00139 1.96612 A22 2.04575 0.01340 0.00000 0.04576 0.04470 2.09046 A23 2.08376 -0.00463 0.00000 -0.01656 -0.01632 2.06744 A24 2.07599 -0.00768 0.00000 -0.01284 -0.01295 2.06305 A25 1.07207 -0.01172 0.00000 -0.06483 -0.06235 1.00972 A26 1.76907 -0.00001 0.00000 -0.03365 -0.03144 1.73763 A27 2.50712 -0.00293 0.00000 -0.03998 -0.04049 2.46663 A28 2.00143 0.00509 0.00000 0.06075 0.05538 2.05681 A29 2.02651 0.00773 0.00000 0.04141 0.03686 2.06337 A30 1.93262 0.00107 0.00000 0.04066 0.03433 1.96696 D1 0.72177 -0.00728 0.00000 0.02691 0.02578 0.74755 D2 -2.02372 -0.00623 0.00000 0.00306 0.00256 -2.02117 D3 2.99448 -0.00495 0.00000 0.06851 0.06802 3.06250 D4 0.24899 -0.00391 0.00000 0.04466 0.04479 0.29379 D5 -0.76160 0.00564 0.00000 0.06615 0.06585 -0.69575 D6 2.77609 0.00669 0.00000 0.04230 0.04262 2.81872 D7 -3.10272 -0.00408 0.00000 -0.01938 -0.02014 -3.12286 D8 1.22482 -0.00992 0.00000 -0.10584 -0.10612 1.11870 D9 -1.42629 -0.00482 0.00000 -0.01625 -0.01693 -1.44322 D10 1.37303 0.00712 0.00000 0.04636 0.04675 1.41978 D11 -0.58262 0.00128 0.00000 -0.04010 -0.03923 -0.62185 D12 3.04946 0.00638 0.00000 0.04949 0.04996 3.09942 D13 -1.05072 -0.00073 0.00000 -0.00559 -0.00569 -1.05641 D14 -3.00637 -0.00657 0.00000 -0.09205 -0.09167 -3.09804 D15 0.62571 -0.00147 0.00000 -0.00246 -0.00248 0.62323 D16 -0.68042 -0.00199 0.00000 -0.04471 -0.04429 -0.72471 D17 3.04990 0.00701 0.00000 0.09654 0.10130 -3.13198 D18 0.83711 -0.00922 0.00000 -0.10575 -0.10925 0.72786 D19 2.06544 -0.00252 0.00000 -0.02100 -0.02119 2.04425 D20 -0.48742 0.00648 0.00000 0.12024 0.12441 -0.36301 D21 -2.70022 -0.00975 0.00000 -0.08204 -0.08615 -2.78636 D22 -3.09093 -0.00408 0.00000 -0.02874 -0.02761 -3.11854 D23 -1.07788 0.00035 0.00000 0.00924 0.00946 -1.06842 D24 1.47859 0.00297 0.00000 -0.02634 -0.02600 1.45259 D25 -1.55789 -0.00143 0.00000 0.06694 0.06589 -1.49201 D26 0.45515 0.00299 0.00000 0.10492 0.10296 0.55811 D27 3.01162 0.00562 0.00000 0.06934 0.06750 3.07912 D28 1.22080 -0.00908 0.00000 -0.09838 -0.09622 1.12458 D29 -3.04934 -0.00466 0.00000 -0.06040 -0.05914 -3.10848 D30 -0.49287 -0.00203 0.00000 -0.09599 -0.09461 -0.58748 D31 0.69717 -0.00415 0.00000 0.04404 0.04366 0.74083 D32 -2.02727 -0.00519 0.00000 0.00516 0.00461 -2.02266 D33 -0.78201 0.00725 0.00000 0.07673 0.07771 -0.70431 D34 2.77674 0.00622 0.00000 0.03786 0.03866 2.81540 D35 3.12673 -0.00837 0.00000 -0.01701 -0.01788 3.10884 D36 0.40229 -0.00940 0.00000 -0.05589 -0.05693 0.34536 D37 -0.64816 -0.00505 0.00000 -0.06477 -0.06510 -0.71326 D38 0.91926 -0.01324 0.00000 -0.16920 -0.17213 0.74713 D39 -3.07366 0.00179 0.00000 -0.00012 0.00120 -3.07246 D40 2.07819 -0.00329 0.00000 -0.02707 -0.02703 2.05116 D41 -2.63757 -0.01149 0.00000 -0.13150 -0.13406 -2.77163 D42 -0.34731 0.00354 0.00000 0.03757 0.03927 -0.30804 Item Value Threshold Converged? Maximum Force 0.026599 0.000450 NO RMS Force 0.007894 0.000300 NO Maximum Displacement 0.236963 0.001800 NO RMS Displacement 0.067162 0.001200 NO Predicted change in Energy=-1.402206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480134 -0.096165 -0.469884 2 6 0 1.135698 0.472766 0.753761 3 6 0 0.169319 -0.127026 1.558352 4 6 0 -0.146094 0.107650 -1.534144 5 6 0 -1.143417 -0.473855 -0.753083 6 6 0 -1.503585 0.112667 0.458710 7 1 0 2.173873 0.415661 -1.114446 8 1 0 1.346052 1.516734 0.906237 9 1 0 -1.367508 -1.515837 -0.900138 10 1 0 -1.607155 1.183164 0.487751 11 1 0 -2.230596 -0.392117 1.072817 12 1 0 1.561347 -1.165568 -0.540369 13 1 0 -0.066504 0.358816 2.491000 14 1 0 0.191620 -1.199335 1.647219 15 1 0 -0.131782 1.180261 -1.611084 16 1 0 0.138825 -0.377771 -2.452092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392704 0.000000 3 C 2.415146 1.393200 0.000000 4 C 1.954178 2.647793 3.117386 0.000000 5 C 2.665684 2.891545 2.680727 1.393864 0.000000 6 C 3.131848 2.680026 2.016252 2.411280 1.393618 7 H 1.076430 2.138052 3.384760 2.377660 3.453438 8 H 2.124413 1.075810 2.124125 3.188648 3.593500 9 H 3.210864 3.599438 3.214779 2.128268 1.075903 10 H 3.476363 2.845816 2.453293 2.716522 2.121423 11 H 4.029519 3.490236 2.462845 3.375079 2.126629 12 H 1.074796 2.130748 2.724141 2.350326 2.799904 13 H 3.371340 2.115721 1.077723 4.033759 3.518119 14 H 2.712817 2.117893 1.076216 3.455913 2.840792 15 H 2.351569 2.774805 3.441655 1.075462 2.120300 16 H 2.409888 3.463331 4.018391 1.076773 2.130729 6 7 8 9 10 6 C 0.000000 7 H 4.011275 0.000000 8 H 3.208133 2.445569 0.000000 9 H 2.125325 4.039553 4.452289 0.000000 10 H 1.075888 4.177592 3.001305 3.044384 0.000000 11 H 1.077255 4.983570 4.057569 2.429037 1.792342 12 H 3.467831 1.790262 3.055121 2.971584 4.075903 13 H 2.501199 4.245205 2.418174 4.087389 2.658226 14 H 2.451045 3.763554 3.042828 3.003345 3.202540 15 H 2.702896 2.479376 2.938386 3.049821 2.565511 16 H 3.377989 2.561299 4.040410 2.443930 3.758675 11 12 13 14 15 11 H 0.000000 12 H 4.192783 0.000000 13 H 2.694148 3.763355 0.000000 14 H 2.616995 2.581247 1.790650 0.000000 15 H 3.752428 3.084807 4.184033 4.047667 0.000000 16 H 4.247275 2.509757 5.001888 4.181161 1.791084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983356 1.182845 0.242072 2 6 0 -1.416363 -0.036823 -0.272260 3 6 0 -0.939502 -1.231819 0.262151 4 6 0 0.910123 1.226972 -0.239176 5 6 0 1.422656 0.035628 0.271575 6 6 0 1.006533 -1.182263 -0.262985 7 1 0 -1.302329 2.097705 -0.226959 8 1 0 -1.823080 -0.053031 -1.268095 9 1 0 1.837786 0.039976 1.264155 10 1 0 0.924254 -1.259590 -1.332932 11 1 0 1.368374 -2.088845 0.192710 12 1 0 -0.860768 1.283536 1.305096 13 1 0 -1.299475 -2.147220 -0.178244 14 1 0 -0.850415 -1.297543 1.332658 15 1 0 0.784000 1.301927 -1.304584 16 1 0 1.221108 2.155849 0.207943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980593 4.0627720 2.4788307 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 231.9634367268 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000076 0.000112 -0.014751 Ang= 1.69 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=4724581. 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) = -231.617337534 A.U. after 14 cycles NFock= 14 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 0.000584211 -0.003041274 -0.004867196 2 6 -0.004134386 0.001734552 0.000713693 3 6 0.012939879 0.002859947 0.004832032 4 6 -0.002942486 0.004279814 -0.005082940 5 6 0.001611276 -0.002362627 0.007009044 6 6 -0.007203132 -0.003690514 -0.005556421 7 1 0.002235664 0.000866414 0.002691452 8 1 -0.000961849 0.000380201 -0.000782605 9 1 0.001546233 -0.000375859 0.000611927 10 1 0.006814854 0.000060411 0.004327588 11 1 0.000753698 -0.000402297 0.000343270 12 1 -0.000912048 -0.000577064 0.001031517 13 1 -0.004497022 0.000754859 -0.001784666 14 1 -0.006833857 0.000028837 -0.004361827 15 1 0.001006245 0.000319414 0.000677841 16 1 -0.000007280 -0.000834814 0.000197288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012939879 RMS 0.003643495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387616 RMS 0.001780899 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14387 0.00626 0.00697 0.00924 0.01245 Eigenvalues --- 0.01485 0.01719 0.01931 0.01983 0.02140 Eigenvalues --- 0.02320 0.02756 0.03029 0.03828 0.04313 Eigenvalues --- 0.04705 0.06258 0.06973 0.07062 0.07273 Eigenvalues --- 0.07428 0.07986 0.09227 0.10930 0.11802 Eigenvalues --- 0.13654 0.13890 0.27481 0.37707 0.38073 Eigenvalues --- 0.38095 0.38330 0.38418 0.38568 0.38730 Eigenvalues --- 0.38886 0.38986 0.39022 0.39923 0.42581 Eigenvalues --- 0.51736 0.552661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A16 A10 A25 D17 1 0.27397 0.27329 -0.24532 -0.24013 0.22542 D20 D3 R13 D4 R1 1 0.22009 0.17914 -0.17661 0.17522 0.17494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03113 0.17494 -0.00089 -0.14387 2 R2 -0.66023 0.00200 0.00047 0.00626 3 R3 0.00172 0.00178 -0.00079 0.00697 4 R4 0.00142 -0.00226 0.00009 0.00924 5 R5 -0.03339 -0.16538 -0.00308 0.01245 6 R6 0.00000 0.00008 0.00367 0.01485 7 R7 0.65903 0.03154 0.00025 0.01719 8 R8 -0.00172 -0.00715 -0.00297 0.01931 9 R9 -0.00143 -0.00198 0.00030 0.01983 10 R10 -0.03119 0.16157 0.00270 0.02140 11 R11 -0.00144 -0.00276 -0.00218 0.02320 12 R12 -0.00173 -0.00108 0.00089 0.02756 13 R13 0.03253 -0.17661 -0.00039 0.03029 14 R14 0.00000 0.00018 0.00365 0.03828 15 R15 0.00142 0.00130 0.00606 0.04313 16 R16 0.00172 0.00156 -0.00533 0.04705 17 A1 0.07369 0.27397 0.00030 0.06258 18 A2 -0.00067 -0.12325 0.00377 0.06973 19 A3 -0.01714 -0.02025 -0.00122 0.07062 20 A4 -0.01684 -0.04318 -0.00238 0.07273 21 A5 0.00876 -0.00776 0.00389 0.07428 22 A6 -0.01627 0.01482 0.00344 0.07986 23 A7 0.00022 -0.00259 0.00061 0.09227 24 A8 0.00948 -0.02095 -0.00073 0.10930 25 A9 -0.00992 0.02321 -0.00109 0.11802 26 A10 -0.07237 -0.24532 0.00020 0.13654 27 A11 0.00726 0.15442 0.00092 0.13890 28 A12 0.01816 0.03969 0.00549 0.27481 29 A13 0.01380 0.00017 -0.00245 0.37707 30 A14 -0.01165 -0.02713 0.00056 0.38073 31 A15 0.01555 0.00959 0.00081 0.38095 32 A16 -0.07276 0.27329 0.00057 0.38330 33 A17 -0.01053 0.01584 0.00028 0.38418 34 A18 0.01605 -0.07930 0.00019 0.38568 35 A19 0.01728 -0.00520 -0.00006 0.38730 36 A20 0.00393 -0.12990 0.00112 0.38886 37 A21 0.01638 0.01364 -0.00053 0.38986 38 A22 -0.00094 -0.00118 0.00029 0.39022 39 A23 -0.00945 -0.04466 -0.00590 0.39923 40 A24 0.01031 0.04377 0.00422 0.42581 41 A25 0.07292 -0.24013 0.00326 0.51736 42 A26 0.01112 -0.06241 -0.00059 0.55266 43 A27 -0.01538 0.05322 0.000001000.00000 44 A28 -0.01853 0.00872 0.000001000.00000 45 A29 -0.00369 0.13482 0.000001000.00000 46 A30 -0.01602 0.01677 0.000001000.00000 47 D1 0.05809 0.13655 0.000001000.00000 48 D2 0.06085 0.13263 0.000001000.00000 49 D3 0.05307 0.17914 0.000001000.00000 50 D4 0.05583 0.17522 0.000001000.00000 51 D5 -0.01219 -0.04090 0.000001000.00000 52 D6 -0.00943 -0.04482 0.000001000.00000 53 D7 -0.00165 0.09182 0.000001000.00000 54 D8 0.03682 0.01135 0.000001000.00000 55 D9 0.08645 0.00599 0.000001000.00000 56 D10 -0.08733 -0.02586 0.000001000.00000 57 D11 -0.04887 -0.10632 0.000001000.00000 58 D12 0.00076 -0.11169 0.000001000.00000 59 D13 -0.03838 0.03139 0.000001000.00000 60 D14 0.00008 -0.04907 0.000001000.00000 61 D15 0.04971 -0.05444 0.000001000.00000 62 D16 0.06159 0.15145 0.000001000.00000 63 D17 0.05273 0.22542 0.000001000.00000 64 D18 -0.01001 -0.05958 0.000001000.00000 65 D19 0.06290 0.14612 0.000001000.00000 66 D20 0.05403 0.22009 0.000001000.00000 67 D21 -0.00871 -0.06491 0.000001000.00000 68 D22 0.00187 0.09869 0.000001000.00000 69 D23 0.03923 0.04278 0.000001000.00000 70 D24 0.08905 -0.04468 0.000001000.00000 71 D25 -0.08792 0.04969 0.000001000.00000 72 D26 -0.05055 -0.00621 0.000001000.00000 73 D27 -0.00074 -0.09368 0.000001000.00000 74 D28 -0.03728 -0.00018 0.000001000.00000 75 D29 0.00009 -0.05608 0.000001000.00000 76 D30 0.04990 -0.14355 0.000001000.00000 77 D31 -0.05936 0.12722 0.000001000.00000 78 D32 -0.06134 0.12389 0.000001000.00000 79 D33 0.01020 -0.06279 0.000001000.00000 80 D34 0.00823 -0.06611 0.000001000.00000 81 D35 -0.05370 0.11822 0.000001000.00000 82 D36 -0.05568 0.11489 0.000001000.00000 83 D37 -0.06004 0.15283 0.000001000.00000 84 D38 0.01134 -0.08027 0.000001000.00000 85 D39 -0.05247 0.16798 0.000001000.00000 86 D40 -0.06229 0.13726 0.000001000.00000 87 D41 0.00910 -0.09584 0.000001000.00000 88 D42 -0.05472 0.15241 0.000001000.00000 RFO step: Lambda0=5.546087301D-06 Lambda=-4.71112331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04281113 RMS(Int)= 0.00166328 Iteration 2 RMS(Cart)= 0.00149089 RMS(Int)= 0.00069899 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00069899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63183 0.00239 0.00000 -0.00418 -0.00424 2.62759 R2 5.91834 -0.00090 0.00000 0.01959 0.01972 5.93806 R3 2.03416 0.00024 0.00000 0.00043 0.00043 2.03458 R4 2.03107 0.00044 0.00000 -0.00093 -0.00093 2.03014 R5 2.63277 -0.00237 0.00000 -0.00408 -0.00424 2.62853 R6 2.03299 0.00007 0.00000 0.00008 0.00008 2.03306 R7 5.89101 -0.00133 0.00000 0.05704 0.05710 5.94811 R8 2.03660 -0.00022 0.00000 -0.00266 -0.00266 2.03394 R9 2.03375 -0.00053 0.00000 -0.00514 -0.00514 2.02862 R10 2.63402 0.00357 0.00000 -0.00526 -0.00542 2.62860 R11 2.03233 0.00028 0.00000 -0.00272 -0.00272 2.02961 R12 2.03481 0.00021 0.00000 -0.00044 -0.00044 2.03437 R13 2.63356 -0.00273 0.00000 -0.00792 -0.00798 2.62557 R14 2.03316 -0.00004 0.00000 -0.00032 -0.00032 2.03284 R15 2.03313 -0.00048 0.00000 -0.00483 -0.00483 2.02830 R16 2.03572 -0.00012 0.00000 -0.00233 -0.00233 2.03339 A1 1.02000 -0.00274 0.00000 -0.00168 -0.00109 1.01891 A2 2.08433 0.00016 0.00000 -0.02282 -0.02184 2.06249 A3 2.07461 0.00037 0.00000 -0.00135 -0.00203 2.07257 A4 2.43386 0.00281 0.00000 0.05444 0.05458 2.48844 A5 1.72924 -0.00106 0.00000 -0.06373 -0.06369 1.66555 A6 1.96615 -0.00013 0.00000 0.02665 0.02651 1.99265 A7 2.09796 0.00174 0.00000 0.00013 -0.00024 2.09772 A8 2.06302 -0.00066 0.00000 0.00164 0.00176 2.06478 A9 2.06184 -0.00113 0.00000 0.00439 0.00442 2.06626 A10 1.00613 0.00055 0.00000 0.02277 0.02350 1.02963 A11 2.04595 -0.00003 0.00000 0.01043 0.01045 2.05639 A12 2.05134 0.00109 0.00000 0.02503 0.02439 2.07573 A13 2.50211 -0.00184 0.00000 -0.01905 -0.02055 2.48155 A14 1.73049 -0.00198 0.00000 -0.06422 -0.06570 1.66479 A15 1.96302 0.00210 0.00000 0.03660 0.03243 1.99545 A16 1.02991 -0.00341 0.00000 -0.02032 -0.01965 1.01026 A17 1.71601 -0.00023 0.00000 -0.04440 -0.04364 1.67237 A18 2.47347 0.00118 0.00000 0.00548 0.00512 2.47859 A19 2.05522 0.00113 0.00000 0.02349 0.02184 2.07705 A20 2.07026 0.00105 0.00000 -0.00218 -0.00258 2.06768 A21 1.96612 -0.00039 0.00000 0.02615 0.02532 1.99144 A22 2.09046 0.00244 0.00000 0.01376 0.01359 2.10405 A23 2.06744 -0.00080 0.00000 -0.00586 -0.00590 2.06153 A24 2.06305 -0.00152 0.00000 0.00018 0.00011 2.06316 A25 1.00972 0.00007 0.00000 0.01368 0.01426 1.02398 A26 1.73763 -0.00193 0.00000 -0.06670 -0.06701 1.67062 A27 2.46663 -0.00071 0.00000 0.00790 0.00725 2.47388 A28 2.05681 0.00108 0.00000 0.01849 0.01797 2.07478 A29 2.06337 -0.00013 0.00000 0.00752 0.00676 2.07013 A30 1.96696 0.00138 0.00000 0.02391 0.02224 1.98919 D1 0.74755 -0.00275 0.00000 -0.01965 -0.01985 0.72770 D2 -2.02117 -0.00231 0.00000 -0.03885 -0.03888 -2.06004 D3 3.06250 -0.00001 0.00000 0.05203 0.05170 3.11421 D4 0.29379 0.00043 0.00000 0.03283 0.03268 0.32647 D5 -0.69575 0.00067 0.00000 0.06550 0.06530 -0.63044 D6 2.81872 0.00110 0.00000 0.04630 0.04628 2.86500 D7 -3.12286 -0.00171 0.00000 -0.02107 -0.02155 3.13877 D8 1.11870 -0.00419 0.00000 -0.08257 -0.08268 1.03602 D9 -1.44322 -0.00148 0.00000 0.00387 0.00337 -1.43985 D10 1.41978 0.00218 0.00000 0.04016 0.04028 1.46006 D11 -0.62185 -0.00030 0.00000 -0.02134 -0.02084 -0.64269 D12 3.09942 0.00240 0.00000 0.06510 0.06520 -3.11857 D13 -1.05641 -0.00021 0.00000 0.01658 0.01667 -1.03974 D14 -3.09804 -0.00269 0.00000 -0.04492 -0.04445 3.14070 D15 0.62323 0.00002 0.00000 0.04151 0.04159 0.66482 D16 -0.72471 -0.00030 0.00000 -0.01306 -0.01275 -0.73746 D17 -3.13198 0.00184 0.00000 0.01194 0.01275 -3.11923 D18 0.72786 -0.00337 0.00000 -0.10215 -0.10312 0.62474 D19 2.04425 -0.00064 0.00000 0.00555 0.00573 2.04998 D20 -0.36301 0.00150 0.00000 0.03055 0.03123 -0.33179 D21 -2.78636 -0.00370 0.00000 -0.08354 -0.08464 -2.87100 D22 -3.11854 -0.00192 0.00000 -0.03315 -0.03331 3.13134 D23 -1.06842 0.00005 0.00000 0.02414 0.02431 -1.04411 D24 1.45259 0.00089 0.00000 -0.00290 -0.00291 1.44967 D25 -1.49201 -0.00023 0.00000 0.02580 0.02498 -1.46702 D26 0.55811 0.00174 0.00000 0.08309 0.08260 0.64071 D27 3.07912 0.00258 0.00000 0.05605 0.05538 3.13450 D28 1.12458 -0.00439 0.00000 -0.10016 -0.09951 1.02507 D29 -3.10848 -0.00242 0.00000 -0.04286 -0.04190 3.13281 D30 -0.58748 -0.00157 0.00000 -0.06991 -0.06911 -0.65659 D31 0.74083 -0.00193 0.00000 -0.00305 -0.00333 0.73750 D32 -2.02266 -0.00192 0.00000 -0.02656 -0.02686 -2.04952 D33 -0.70431 0.00119 0.00000 0.08342 0.08375 -0.62055 D34 2.81540 0.00121 0.00000 0.05992 0.06022 2.87561 D35 3.10884 -0.00142 0.00000 0.00069 0.00064 3.10948 D36 0.34536 -0.00141 0.00000 -0.02281 -0.02289 0.32246 D37 -0.71326 -0.00091 0.00000 -0.03545 -0.03546 -0.74872 D38 0.74713 -0.00417 0.00000 -0.12840 -0.12894 0.61819 D39 -3.07246 -0.00011 0.00000 -0.04396 -0.04384 -3.11631 D40 2.05116 -0.00077 0.00000 -0.01331 -0.01319 2.03797 D41 -2.77163 -0.00403 0.00000 -0.10625 -0.10667 -2.87830 D42 -0.30804 0.00002 0.00000 -0.02181 -0.02157 -0.32961 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.159821 0.001800 NO RMS Displacement 0.043220 0.001200 NO Predicted change in Energy=-2.708823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504819 -0.085952 -0.456884 2 6 0 1.145835 0.491013 0.756219 3 6 0 0.171484 -0.102507 1.551917 4 6 0 -0.189549 0.107672 -1.567841 5 6 0 -1.143316 -0.491626 -0.751729 6 6 0 -1.494949 0.083266 0.463289 7 1 0 2.244101 0.414464 -1.058743 8 1 0 1.369264 1.531815 0.911996 9 1 0 -1.352589 -1.536416 -0.899439 10 1 0 -1.522581 1.153375 0.541685 11 1 0 -2.218992 -0.419160 1.080663 12 1 0 1.527544 -1.157323 -0.532870 13 1 0 -0.091838 0.387651 2.473255 14 1 0 0.112349 -1.173759 1.588243 15 1 0 -0.140670 1.179709 -1.611152 16 1 0 0.079318 -0.382179 -2.488002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390459 0.000000 3 C 2.411087 1.390957 0.000000 4 C 2.035337 2.707666 3.147604 0.000000 5 C 2.695204 2.911992 2.680839 1.390996 0.000000 6 C 3.142286 2.688085 1.999154 2.414572 1.389394 7 H 1.076656 2.122765 3.373210 2.505185 3.519922 8 H 2.123529 1.075851 2.124896 3.256942 3.629787 9 H 3.234885 3.618534 3.223048 2.121898 1.075733 10 H 3.420267 2.757751 2.338304 2.705656 2.126685 11 H 4.042505 3.500820 2.456974 3.377983 2.126027 12 H 1.074303 2.127079 2.701458 2.370609 2.761259 13 H 3.370361 2.119135 1.076316 4.051962 3.504177 14 H 2.702747 2.128808 1.073497 3.419660 2.741801 15 H 2.375262 2.780978 3.427320 1.074025 2.130086 16 H 2.499049 3.524896 4.050637 1.076541 2.126372 6 7 8 9 10 6 C 0.000000 7 H 4.050526 0.000000 8 H 3.240886 2.428502 0.000000 9 H 2.121477 4.094812 4.483728 0.000000 10 H 1.073332 4.158756 2.939918 3.056258 0.000000 11 H 1.076021 5.019082 4.087827 2.433047 1.802318 12 H 3.415678 1.805688 3.056820 2.928011 3.974576 13 H 2.470087 4.234659 2.425173 4.082473 2.522761 14 H 2.330029 3.751447 3.058966 2.909660 3.030484 15 H 2.709163 2.564739 2.961445 3.058205 2.558335 16 H 3.377141 2.713615 4.109418 2.430258 3.755398 11 12 13 14 15 11 H 0.000000 12 H 4.145468 0.000000 13 H 2.667403 3.747817 0.000000 14 H 2.502440 2.549935 1.806360 0.000000 15 H 3.757882 3.067141 4.160784 3.979819 0.000000 16 H 4.244876 2.553576 5.023545 4.152525 1.804649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959686 1.221953 0.260451 2 6 0 -1.435258 0.023311 -0.259610 3 6 0 -0.986058 -1.188979 0.253550 4 6 0 1.007265 1.191869 -0.261849 5 6 0 1.429287 -0.025818 0.261604 6 6 0 0.946995 -1.221941 -0.255214 7 1 0 -1.309734 2.140796 -0.178162 8 1 0 -1.873963 0.031839 -1.241914 9 1 0 1.852620 -0.033117 1.250511 10 1 0 0.751175 -1.290038 -1.308333 11 1 0 1.276329 -2.145086 0.188817 12 1 0 -0.760997 1.285286 1.314319 13 1 0 -1.363337 -2.093503 -0.191370 14 1 0 -0.783052 -1.264537 1.304966 15 1 0 0.816373 1.267455 -1.316068 16 1 0 1.379320 2.098537 0.183649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6137216 3.9947665 2.4525382 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 231.4905517723 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.000862 -0.006138 0.021181 Ang= -2.53 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=4724581. 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) = -231.618331974 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 0.003316076 -0.002183193 0.004404240 2 6 -0.002826311 -0.002168151 -0.007596432 3 6 -0.001243096 -0.003993524 0.001203657 4 6 -0.004636122 0.001933360 0.001068851 5 6 0.006586274 0.001307753 -0.002554358 6 6 0.000561979 0.005966948 0.003475035 7 1 -0.002031972 -0.000669103 -0.002390915 8 1 -0.000048034 -0.000157503 0.000160098 9 1 -0.000251754 -0.000056590 -0.000162546 10 1 -0.003540164 0.000645145 -0.001912457 11 1 0.000666349 0.000328180 0.001050423 12 1 0.001677229 0.000534161 0.000378150 13 1 -0.002707623 -0.001295825 -0.000098788 14 1 0.003482510 -0.000318168 0.002989061 15 1 -0.001303985 -0.000254819 -0.001030915 16 1 0.002298644 0.000381330 0.001016897 ------------------------------------------------------------------- Cartesian Forces: Max 0.007596432 RMS 0.002589635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005360242 RMS 0.002074695 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 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14173 0.00369 0.00690 0.00920 0.01013 Eigenvalues --- 0.01462 0.01763 0.01968 0.02020 0.02165 Eigenvalues --- 0.02332 0.02831 0.03039 0.03853 0.05074 Eigenvalues --- 0.05234 0.06481 0.07071 0.07110 0.07332 Eigenvalues --- 0.07967 0.08575 0.09377 0.11634 0.13723 Eigenvalues --- 0.13940 0.15337 0.27667 0.37760 0.38080 Eigenvalues --- 0.38103 0.38333 0.38421 0.38578 0.38735 Eigenvalues --- 0.38898 0.38993 0.39043 0.40277 0.42785 Eigenvalues --- 0.52888 0.553481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A10 A1 A25 D17 1 0.25940 -0.25835 0.25327 -0.24838 0.23052 D20 R13 D39 R1 D3 1 0.22715 -0.17618 0.17496 0.17352 0.17032 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03295 0.17352 -0.00238 -0.14173 2 R2 -0.65868 0.00099 0.00158 0.00369 3 R3 0.00173 0.00120 -0.00031 0.00690 4 R4 0.00143 -0.00223 0.00081 0.00920 5 R5 -0.03212 -0.16667 -0.00091 0.01013 6 R6 0.00000 -0.00009 -0.00044 0.01462 7 R7 0.65946 0.01748 0.00020 0.01763 8 R8 -0.00172 -0.00769 0.00015 0.01968 9 R9 -0.00143 -0.00150 0.00013 0.02020 10 R10 -0.03344 0.15808 0.00045 0.02165 11 R11 -0.00143 -0.00241 0.00008 0.02332 12 R12 -0.00172 -0.00183 -0.00020 0.02831 13 R13 0.03260 -0.17618 -0.00064 0.03039 14 R14 0.00000 0.00021 0.00042 0.03853 15 R15 0.00143 0.00232 -0.00352 0.05074 16 R16 0.00172 0.00121 0.00004 0.05234 17 A1 0.07356 0.25327 0.00044 0.06481 18 A2 -0.00527 -0.12226 0.00007 0.07071 19 A3 -0.01379 -0.00920 0.00086 0.07110 20 A4 -0.01494 -0.04689 0.00008 0.07332 21 A5 0.00746 0.00839 0.00043 0.07967 22 A6 -0.01528 0.00870 -0.00087 0.08575 23 A7 -0.00036 -0.00037 0.00641 0.09377 24 A8 0.00940 -0.02162 0.00133 0.11634 25 A9 -0.00894 0.02228 0.00014 0.13723 26 A10 -0.07343 -0.25835 0.00067 0.13940 27 A11 0.00484 0.15728 -0.01433 0.15337 28 A12 0.01384 0.02077 -0.00120 0.27667 29 A13 0.01480 -0.01226 0.00191 0.37760 30 A14 -0.00738 -0.00285 -0.00075 0.38080 31 A15 0.01563 -0.00650 -0.00078 0.38103 32 A16 -0.07399 0.25940 0.00020 0.38333 33 A17 -0.00707 0.02538 -0.00061 0.38421 34 A18 0.01516 -0.08521 -0.00078 0.38578 35 A19 0.01355 0.00461 -0.00048 0.38735 36 A20 0.00475 -0.12035 -0.00051 0.38898 37 A21 0.01509 0.01025 -0.00006 0.38993 38 A22 0.00035 -0.00942 -0.00093 0.39043 39 A23 -0.00922 -0.04061 0.00548 0.40277 40 A24 0.00887 0.04784 -0.00445 0.42785 41 A25 0.07433 -0.24838 0.00663 0.52888 42 A26 0.00721 -0.04022 0.00166 0.55348 43 A27 -0.01573 0.04258 0.000001000.00000 44 A28 -0.01368 -0.00846 0.000001000.00000 45 A29 -0.00452 0.13861 0.000001000.00000 46 A30 -0.01549 0.00842 0.000001000.00000 47 D1 0.06019 0.15322 0.000001000.00000 48 D2 0.06167 0.14784 0.000001000.00000 49 D3 0.05364 0.17032 0.000001000.00000 50 D4 0.05512 0.16494 0.000001000.00000 51 D5 -0.01137 -0.04094 0.000001000.00000 52 D6 -0.00989 -0.04632 0.000001000.00000 53 D7 0.00105 0.09752 0.000001000.00000 54 D8 0.04006 0.02147 0.000001000.00000 55 D9 0.08948 0.01330 0.000001000.00000 56 D10 -0.08885 -0.03143 0.000001000.00000 57 D11 -0.04984 -0.10748 0.000001000.00000 58 D12 -0.00042 -0.11565 0.000001000.00000 59 D13 -0.03909 0.01671 0.000001000.00000 60 D14 -0.00008 -0.05934 0.000001000.00000 61 D15 0.04935 -0.06751 0.000001000.00000 62 D16 0.05902 0.13173 0.000001000.00000 63 D17 0.05297 0.23052 0.000001000.00000 64 D18 -0.01195 -0.06615 0.000001000.00000 65 D19 0.06119 0.12836 0.000001000.00000 66 D20 0.05515 0.22715 0.000001000.00000 67 D21 -0.00978 -0.06952 0.000001000.00000 68 D22 -0.00061 0.10322 0.000001000.00000 69 D23 0.03936 0.02563 0.000001000.00000 70 D24 0.08891 -0.05035 0.000001000.00000 71 D25 -0.08935 0.05798 0.000001000.00000 72 D26 -0.04938 -0.01960 0.000001000.00000 73 D27 0.00017 -0.09558 0.000001000.00000 74 D28 -0.04000 0.01282 0.000001000.00000 75 D29 -0.00003 -0.06477 0.000001000.00000 76 D30 0.04952 -0.14074 0.000001000.00000 77 D31 -0.06008 0.14266 0.000001000.00000 78 D32 -0.06181 0.13998 0.000001000.00000 79 D33 0.01196 -0.07102 0.000001000.00000 80 D34 0.01023 -0.07369 0.000001000.00000 81 D35 -0.05342 0.11673 0.000001000.00000 82 D36 -0.05515 0.11405 0.000001000.00000 83 D37 -0.05939 0.14276 0.000001000.00000 84 D38 0.01169 -0.07679 0.000001000.00000 85 D39 -0.05393 0.17496 0.000001000.00000 86 D40 -0.06124 0.12789 0.000001000.00000 87 D41 0.00983 -0.09166 0.000001000.00000 88 D42 -0.05578 0.16008 0.000001000.00000 RFO step: Lambda0=4.000367076D-05 Lambda=-2.79928262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03630766 RMS(Int)= 0.00161610 Iteration 2 RMS(Cart)= 0.00122404 RMS(Int)= 0.00044768 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00044766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62759 -0.00074 0.00000 -0.00411 -0.00427 2.62332 R2 5.93806 -0.00163 0.00000 -0.00927 -0.00891 5.92914 R3 2.03458 -0.00037 0.00000 -0.00196 -0.00196 2.03262 R4 2.03014 -0.00052 0.00000 -0.00068 -0.00068 2.02945 R5 2.62853 0.00516 0.00000 -0.00689 -0.00700 2.62153 R6 2.03306 -0.00014 0.00000 0.00000 0.00000 2.03307 R7 5.94811 -0.00206 0.00000 0.07313 0.07302 6.02113 R8 2.03394 -0.00001 0.00000 -0.00339 -0.00339 2.03055 R9 2.02862 0.00023 0.00000 -0.00015 -0.00015 2.02847 R10 2.62860 -0.00213 0.00000 -0.00307 -0.00317 2.62543 R11 2.02961 -0.00027 0.00000 -0.00069 -0.00069 2.02892 R12 2.03437 -0.00047 0.00000 -0.00169 -0.00169 2.03268 R13 2.62557 0.00536 0.00000 -0.00174 -0.00191 2.62367 R14 2.03284 0.00013 0.00000 0.00010 0.00010 2.03294 R15 2.02830 0.00059 0.00000 0.00114 0.00114 2.02944 R16 2.03339 0.00000 0.00000 -0.00237 -0.00237 2.03102 A1 1.01891 -0.00356 0.00000 -0.02455 -0.02462 0.99429 A2 2.06249 0.00303 0.00000 0.01792 0.01742 2.07991 A3 2.07257 -0.00080 0.00000 0.00454 0.00463 2.07720 A4 2.48844 -0.00278 0.00000 -0.04740 -0.04695 2.44149 A5 1.66555 0.00371 0.00000 0.03299 0.03294 1.69849 A6 1.99265 -0.00113 0.00000 0.00061 0.00023 1.99289 A7 2.09772 -0.00037 0.00000 0.01609 0.01555 2.11328 A8 2.06478 0.00054 0.00000 -0.00477 -0.00473 2.06005 A9 2.06626 0.00044 0.00000 -0.00355 -0.00340 2.06286 A10 1.02963 -0.00307 0.00000 -0.02508 -0.02441 1.00522 A11 2.05639 0.00262 0.00000 0.04243 0.04244 2.09884 A12 2.07573 -0.00087 0.00000 0.00690 0.00653 2.08226 A13 2.48155 -0.00225 0.00000 -0.06582 -0.06505 2.41650 A14 1.66479 0.00428 0.00000 0.02967 0.02873 1.69352 A15 1.99545 -0.00169 0.00000 -0.00465 -0.00720 1.98825 A16 1.01026 -0.00252 0.00000 -0.03163 -0.03213 0.97813 A17 1.67237 0.00280 0.00000 0.02365 0.02355 1.69592 A18 2.47859 -0.00231 0.00000 -0.03316 -0.03264 2.44595 A19 2.07705 -0.00104 0.00000 0.00214 0.00222 2.07927 A20 2.06768 0.00234 0.00000 0.00889 0.00824 2.07592 A21 1.99144 -0.00063 0.00000 0.00841 0.00835 1.99979 A22 2.10405 -0.00195 0.00000 0.00261 0.00243 2.10648 A23 2.06153 0.00113 0.00000 0.00157 0.00147 2.06301 A24 2.06316 0.00123 0.00000 0.00636 0.00611 2.06927 A25 1.02398 -0.00237 0.00000 -0.01311 -0.01300 1.01098 A26 1.67062 0.00355 0.00000 -0.00042 -0.00038 1.67024 A27 2.47388 -0.00187 0.00000 0.00631 0.00611 2.48000 A28 2.07478 -0.00064 0.00000 -0.02483 -0.02469 2.05009 A29 2.07013 0.00171 0.00000 0.02287 0.02270 2.09284 A30 1.98919 -0.00115 0.00000 -0.00161 -0.00154 1.98765 D1 0.72770 0.00482 0.00000 0.06190 0.06210 0.78980 D2 -2.06004 0.00284 0.00000 0.03836 0.03865 -2.02140 D3 3.11421 0.00009 0.00000 -0.00311 -0.00342 3.11079 D4 0.32647 -0.00189 0.00000 -0.02665 -0.02688 0.29959 D5 -0.63044 0.00164 0.00000 0.03734 0.03748 -0.59297 D6 2.86500 -0.00035 0.00000 0.01380 0.01402 2.87902 D7 3.13877 0.00064 0.00000 0.02908 0.02934 -3.11507 D8 1.03602 0.00314 0.00000 0.05532 0.05561 1.09163 D9 -1.43985 0.00149 0.00000 0.04889 0.04919 -1.39066 D10 1.46006 -0.00142 0.00000 0.00636 0.00632 1.46638 D11 -0.64269 0.00107 0.00000 0.03260 0.03259 -0.61010 D12 -3.11857 -0.00057 0.00000 0.02617 0.02618 -3.09239 D13 -1.03974 -0.00186 0.00000 0.01902 0.01885 -1.02090 D14 3.14070 0.00064 0.00000 0.04526 0.04512 -3.09737 D15 0.66482 -0.00101 0.00000 0.03883 0.03870 0.70352 D16 -0.73746 -0.00454 0.00000 -0.03962 -0.03975 -0.77722 D17 -3.11923 -0.00065 0.00000 0.05448 0.05568 -3.06355 D18 0.62474 -0.00022 0.00000 -0.02179 -0.02232 0.60242 D19 2.04998 -0.00253 0.00000 -0.01630 -0.01652 2.03346 D20 -0.33179 0.00135 0.00000 0.07781 0.07892 -0.25287 D21 -2.87100 0.00178 0.00000 0.00154 0.00091 -2.87009 D22 3.13134 0.00025 0.00000 0.01290 0.01312 -3.13873 D23 -1.04411 -0.00224 0.00000 0.00771 0.00773 -1.03638 D24 1.44967 -0.00178 0.00000 0.02013 0.02009 1.46977 D25 -1.46702 0.00195 0.00000 0.08407 0.08365 -1.38337 D26 0.64071 -0.00054 0.00000 0.07888 0.07826 0.71898 D27 3.13450 -0.00008 0.00000 0.09130 0.09062 -3.05806 D28 1.02507 0.00327 0.00000 0.01755 0.01824 1.04331 D29 3.13281 0.00078 0.00000 0.01235 0.01285 -3.13752 D30 -0.65659 0.00124 0.00000 0.02478 0.02521 -0.63138 D31 0.73750 0.00385 0.00000 0.05655 0.05611 0.79362 D32 -2.04952 0.00231 0.00000 0.02219 0.02182 -2.02770 D33 -0.62055 0.00098 0.00000 0.04791 0.04789 -0.57267 D34 2.87561 -0.00056 0.00000 0.01355 0.01359 2.88920 D35 3.10948 -0.00003 0.00000 0.00995 0.00976 3.11924 D36 0.32246 -0.00156 0.00000 -0.02441 -0.02454 0.29793 D37 -0.74872 -0.00366 0.00000 -0.04901 -0.04941 -0.79813 D38 0.61819 0.00000 0.00000 -0.04035 -0.04041 0.57778 D39 -3.11631 -0.00055 0.00000 -0.04724 -0.04740 3.11948 D40 2.03797 -0.00215 0.00000 -0.01558 -0.01591 2.02206 D41 -2.87830 0.00151 0.00000 -0.00691 -0.00692 -2.88522 D42 -0.32961 0.00097 0.00000 -0.01381 -0.01390 -0.34352 Item Value Threshold Converged? Maximum Force 0.005360 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.118782 0.001800 NO RMS Displacement 0.036414 0.001200 NO Predicted change in Energy=-1.507068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510315 -0.095215 -0.452926 2 6 0 1.126473 0.473373 0.753918 3 6 0 0.188935 -0.142851 1.569864 4 6 0 -0.200532 0.120987 -1.581462 5 6 0 -1.119052 -0.486108 -0.734139 6 6 0 -1.483092 0.114473 0.463521 7 1 0 2.218411 0.423089 -1.074950 8 1 0 1.320212 1.521006 0.903552 9 1 0 -1.311503 -1.536790 -0.861979 10 1 0 -1.511285 1.187689 0.490887 11 1 0 -2.210083 -0.356303 1.099901 12 1 0 1.553849 -1.165195 -0.534147 13 1 0 -0.151713 0.342884 2.465752 14 1 0 0.157026 -1.214764 1.616926 15 1 0 -0.164647 1.192871 -1.631631 16 1 0 0.076915 -0.379101 -2.492479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388201 0.000000 3 C 2.416608 1.387255 0.000000 4 C 2.060906 2.709080 3.186243 0.000000 5 C 2.673098 2.859598 2.671532 1.389317 0.000000 6 C 3.137568 2.650088 2.021357 2.413909 1.388385 7 H 1.075618 2.130638 3.381435 2.489801 3.475839 8 H 2.118571 1.075853 2.119476 3.232338 3.558166 9 H 3.195015 3.549028 3.179346 2.121352 1.075784 10 H 3.415655 2.745396 2.413561 2.674053 2.110955 11 H 4.039902 3.455528 2.453919 3.384643 2.137966 12 H 1.073941 2.127597 2.708328 2.414329 2.765060 13 H 3.387175 2.140365 1.074521 4.053586 3.444165 14 H 2.714603 2.129417 1.073420 3.484503 2.772511 15 H 2.419506 2.806333 3.486938 1.073657 2.129637 16 H 2.508985 3.516728 4.070748 1.075647 2.129214 6 7 8 9 10 6 C 0.000000 7 H 4.020356 0.000000 8 H 3.167092 2.434472 0.000000 9 H 2.124397 4.043115 4.403764 0.000000 10 H 1.073934 4.116685 2.880759 3.048433 0.000000 11 H 1.074768 4.994897 4.003227 2.459668 1.800869 12 H 3.443241 1.804648 3.055690 2.907886 3.997725 13 H 2.415299 4.261514 2.448470 3.994005 2.542090 14 H 2.405660 3.765378 3.057178 2.899180 3.134167 15 H 2.700167 2.565428 2.956286 3.059198 2.513672 16 H 3.378635 2.690521 4.085244 2.434436 3.725276 11 12 13 14 15 11 H 0.000000 12 H 4.182297 0.000000 13 H 2.567353 3.765985 0.000000 14 H 2.570501 2.565285 1.800581 0.000000 15 H 3.747668 3.117398 4.184638 4.056266 0.000000 16 H 4.258647 2.575722 5.015734 4.194277 1.808454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732704 1.375162 0.247608 2 6 0 -1.379049 0.267711 -0.284267 3 6 0 -1.205637 -0.994659 0.264209 4 6 0 1.230752 0.993523 -0.248907 5 6 0 1.367680 -0.277595 0.294887 6 6 0 0.709542 -1.363377 -0.266845 7 1 0 -0.866674 2.334806 -0.219392 8 1 0 -1.758810 0.337827 -1.288420 9 1 0 1.731743 -0.362490 1.303630 10 1 0 0.567989 -1.360092 -1.331405 11 1 0 0.840513 -2.344595 0.151704 12 1 0 -0.564842 1.421180 1.307350 13 1 0 -1.654639 -1.853183 -0.200473 14 1 0 -1.073801 -1.093047 1.324949 15 1 0 1.098284 1.096908 -1.309333 16 1 0 1.736733 1.818099 0.221279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5777104 4.0187578 2.4687507 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 231.5521224964 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995834 -0.000305 0.009839 0.090657 Ang= -10.46 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=4724663. 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) = -231.618646239 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000888369 0.000963998 0.004183782 2 6 0.007667974 0.001366768 -0.002766999 3 6 -0.010008744 0.001087547 -0.004180313 4 6 -0.004356720 -0.003963311 0.006279976 5 6 -0.001406374 0.000839281 -0.008003037 6 6 0.002212440 0.000010548 0.000945411 7 1 -0.000246042 -0.000036019 -0.000135140 8 1 -0.000687464 0.000200117 -0.000224685 9 1 -0.000121298 0.000010228 0.000084359 10 1 0.000032911 0.000589423 0.002211138 11 1 -0.000169112 -0.001387797 -0.000210034 12 1 -0.000009255 0.000083775 -0.000430828 13 1 0.004166632 0.000576574 0.002092427 14 1 0.000151962 -0.000571310 -0.000191630 15 1 0.000201017 -0.000075575 -0.000251459 16 1 0.001683705 0.000305752 0.000597033 ------------------------------------------------------------------- Cartesian Forces: Max 0.010008744 RMS 0.002839345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005993448 RMS 0.001363751 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 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14803 0.00501 0.00682 0.00995 0.01247 Eigenvalues --- 0.01694 0.01774 0.01991 0.02139 0.02254 Eigenvalues --- 0.02432 0.02901 0.03365 0.03870 0.05220 Eigenvalues --- 0.05498 0.06422 0.07093 0.07140 0.07439 Eigenvalues --- 0.07905 0.08876 0.09741 0.11738 0.13805 Eigenvalues --- 0.14052 0.16136 0.28034 0.37756 0.38083 Eigenvalues --- 0.38103 0.38333 0.38425 0.38582 0.38738 Eigenvalues --- 0.38899 0.39000 0.39046 0.40321 0.42813 Eigenvalues --- 0.53113 0.553701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D17 1 0.26642 0.25150 -0.25068 -0.24146 0.21336 D39 D20 D4 R13 R1 1 0.20430 0.19576 0.18078 -0.17339 0.17246 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 0.7647 Tangent TS vect // Eig F Eigenval 1 R1 0.03268 -0.04201 -0.00123 0.03870 2 R2 -0.65537 -0.48494 -0.00078 0.00501 3 R3 0.00174 -0.00011 0.00005 0.00682 4 R4 0.00146 0.00216 0.00024 0.00995 5 R5 -0.03210 0.01657 0.00107 0.01247 6 R6 0.00001 0.00054 -0.00170 0.01694 7 R7 0.66095 0.48605 0.00053 0.01774 8 R8 -0.00169 -0.00007 -0.00052 0.01991 9 R9 -0.00139 -0.00306 0.00133 0.02139 10 R10 -0.03312 0.01581 -0.00095 0.02254 11 R11 -0.00139 -0.00311 0.00209 0.02432 12 R12 -0.00170 -0.00479 -0.00120 0.02901 13 R13 0.03322 0.00638 -0.00299 0.03365 14 R14 0.00001 0.00172 -0.00579 -0.14803 15 R15 0.00146 0.00476 0.00146 0.05220 16 R16 0.00174 0.00085 -0.00135 0.05498 17 A1 0.07384 0.01662 0.00109 0.06422 18 A2 -0.00212 0.02924 -0.00008 0.07093 19 A3 -0.01352 -0.01701 -0.00080 0.07140 20 A4 -0.01814 0.00277 -0.00096 0.07439 21 A5 0.00931 0.04874 -0.00080 0.07905 22 A6 -0.01536 -0.04922 0.00233 0.08876 23 A7 0.00056 0.02587 -0.00259 0.09741 24 A8 0.00709 0.02411 0.00023 0.11738 25 A9 -0.00727 -0.02683 -0.00010 0.13805 26 A10 -0.07345 -0.08938 -0.00138 0.14052 27 A11 -0.00169 -0.07837 0.00563 0.16136 28 A12 0.01417 -0.00610 -0.00004 0.28034 29 A13 0.01911 0.03579 0.00086 0.37756 30 A14 -0.00829 -0.02505 -0.00007 0.38083 31 A15 0.01613 0.09169 -0.00026 0.38103 32 A16 -0.07213 -0.04666 -0.00040 0.38333 33 A17 -0.00933 -0.02918 0.00029 0.38425 34 A18 0.01695 0.14993 0.00042 0.38582 35 A19 0.01297 -0.02252 -0.00004 0.38738 36 A20 0.00195 -0.00934 -0.00007 0.38899 37 A21 0.01520 -0.02691 -0.00022 0.39000 38 A22 -0.00039 0.00041 0.00039 0.39046 39 A23 -0.00630 -0.00840 0.00353 0.40321 40 A24 0.00698 -0.01153 -0.00355 0.42813 41 A25 0.07340 0.08825 -0.00471 0.53113 42 A26 0.01098 0.01125 0.00201 0.55370 43 A27 -0.01899 -0.10420 0.000001000.00000 44 A28 -0.01305 0.02833 0.000001000.00000 45 A29 -0.00464 0.07710 0.000001000.00000 46 A30 -0.01578 -0.05033 0.000001000.00000 47 D1 0.06525 0.09578 0.000001000.00000 48 D2 0.06528 0.02203 0.000001000.00000 49 D3 0.05580 0.09094 0.000001000.00000 50 D4 0.05583 0.01720 0.000001000.00000 51 D5 -0.00877 0.00417 0.000001000.00000 52 D6 -0.00874 -0.06958 0.000001000.00000 53 D7 -0.00035 -0.03118 0.000001000.00000 54 D8 0.03971 -0.03727 0.000001000.00000 55 D9 0.08836 0.25021 0.000001000.00000 56 D10 -0.08804 -0.09594 0.000001000.00000 57 D11 -0.04799 -0.10203 0.000001000.00000 58 D12 0.00067 0.18545 0.000001000.00000 59 D13 -0.03982 -0.08858 0.000001000.00000 60 D14 0.00024 -0.09467 0.000001000.00000 61 D15 0.04889 0.19281 0.000001000.00000 62 D16 0.06065 -0.00373 0.000001000.00000 63 D17 0.05330 -0.05327 0.000001000.00000 64 D18 -0.01243 -0.09561 0.000001000.00000 65 D19 0.06326 0.07948 0.000001000.00000 66 D20 0.05591 0.02994 0.000001000.00000 67 D21 -0.00983 -0.01239 0.000001000.00000 68 D22 -0.00092 0.06133 0.000001000.00000 69 D23 0.03968 0.06590 0.000001000.00000 70 D24 0.08701 0.21249 0.000001000.00000 71 D25 -0.08750 -0.16925 0.000001000.00000 72 D26 -0.04690 -0.16468 0.000001000.00000 73 D27 0.00042 -0.01808 0.000001000.00000 74 D28 -0.04034 0.03158 0.000001000.00000 75 D29 0.00026 0.03615 0.000001000.00000 76 D30 0.04758 0.18274 0.000001000.00000 77 D31 -0.06304 -0.08427 0.000001000.00000 78 D32 -0.06532 -0.01383 0.000001000.00000 79 D33 0.01155 -0.02847 0.000001000.00000 80 D34 0.00927 0.04196 0.000001000.00000 81 D35 -0.05235 0.09539 0.000001000.00000 82 D36 -0.05464 0.16582 0.000001000.00000 83 D37 -0.06465 0.00645 0.000001000.00000 84 D38 0.00780 0.05829 0.000001000.00000 85 D39 -0.05682 0.13854 0.000001000.00000 86 D40 -0.06475 -0.06366 0.000001000.00000 87 D41 0.00770 -0.01182 0.000001000.00000 88 D42 -0.05691 0.06843 0.000001000.00000 RFO step: Lambda0=3.874170304D-02 Lambda=-1.30204056D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.04704319 RMS(Int)= 0.00162751 Iteration 2 RMS(Cart)= 0.00107717 RMS(Int)= 0.00072402 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00072402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62332 -0.00381 0.00000 -0.01846 -0.01848 2.60484 R2 5.92914 0.00206 0.00000 -0.19320 -0.19326 5.73588 R3 2.03262 -0.00010 0.00000 -0.00005 -0.00005 2.03257 R4 2.02945 -0.00005 0.00000 0.00088 0.00088 2.03033 R5 2.62153 0.00332 0.00000 0.00833 0.00826 2.62979 R6 2.03307 0.00004 0.00000 0.00022 0.00022 2.03328 R7 6.02113 -0.00114 0.00000 0.19301 0.19314 6.21427 R8 2.03055 0.00068 0.00000 0.00008 0.00008 2.03063 R9 2.02847 0.00056 0.00000 -0.00118 -0.00118 2.02729 R10 2.62543 -0.00599 0.00000 0.00472 0.00466 2.63009 R11 2.02892 -0.00006 0.00000 -0.00121 -0.00121 2.02771 R12 2.03268 -0.00021 0.00000 -0.00189 -0.00189 2.03079 R13 2.62367 0.00131 0.00000 0.00430 0.00428 2.62795 R14 2.03294 0.00000 0.00000 0.00068 0.00068 2.03362 R15 2.02944 0.00064 0.00000 0.00189 0.00189 2.03133 R16 2.03102 0.00060 0.00000 0.00035 0.00035 2.03137 A1 0.99429 0.00027 0.00000 0.00422 0.00473 0.99902 A2 2.07991 -0.00049 0.00000 0.01276 0.01246 2.09237 A3 2.07720 0.00065 0.00000 -0.00667 -0.00684 2.07036 A4 2.44149 0.00090 0.00000 0.00157 0.00141 2.44291 A5 1.69849 -0.00085 0.00000 0.01935 0.01930 1.71780 A6 1.99289 -0.00006 0.00000 -0.01974 -0.01968 1.97321 A7 2.11328 0.00014 0.00000 0.01030 0.01045 2.12372 A8 2.06005 0.00036 0.00000 0.00985 0.00966 2.06970 A9 2.06286 -0.00073 0.00000 -0.01095 -0.01133 2.05154 A10 1.00522 0.00300 0.00000 -0.03316 -0.03238 0.97285 A11 2.09884 -0.00207 0.00000 -0.03284 -0.03223 2.06661 A12 2.08226 0.00005 0.00000 -0.00268 -0.00320 2.07907 A13 2.41650 0.00135 0.00000 0.01467 0.01263 2.42913 A14 1.69352 -0.00131 0.00000 -0.00985 -0.01009 1.68343 A15 1.98825 0.00044 0.00000 0.03668 0.03630 2.02455 A16 0.97813 0.00094 0.00000 -0.02087 -0.02009 0.95805 A17 1.69592 -0.00093 0.00000 -0.01198 -0.01271 1.68321 A18 2.44595 0.00035 0.00000 0.06064 0.05978 2.50573 A19 2.07927 0.00043 0.00000 -0.00906 -0.00957 2.06970 A20 2.07592 -0.00050 0.00000 -0.00263 -0.00116 2.07476 A21 1.99979 0.00016 0.00000 -0.01085 -0.01233 1.98746 A22 2.10648 -0.00016 0.00000 0.00021 -0.00039 2.10609 A23 2.06301 0.00016 0.00000 -0.00292 -0.00286 2.06015 A24 2.06927 -0.00042 0.00000 -0.00512 -0.00500 2.06427 A25 1.01098 0.00296 0.00000 0.03757 0.03848 1.04946 A26 1.67024 -0.00060 0.00000 0.00506 0.00354 1.67378 A27 2.48000 -0.00051 0.00000 -0.04210 -0.04446 2.43554 A28 2.05009 0.00159 0.00000 0.01155 0.01081 2.06090 A29 2.09284 -0.00239 0.00000 0.02926 0.03203 2.12487 A30 1.98765 0.00036 0.00000 -0.02016 -0.02279 1.96486 D1 0.78980 -0.00231 0.00000 0.03662 0.03671 0.82651 D2 -2.02140 -0.00137 0.00000 0.00734 0.00707 -2.01432 D3 3.11079 -0.00100 0.00000 0.03447 0.03478 -3.13762 D4 0.29959 -0.00006 0.00000 0.00519 0.00514 0.30474 D5 -0.59297 -0.00083 0.00000 0.00195 0.00203 -0.59094 D6 2.87902 0.00011 0.00000 -0.02733 -0.02761 2.85141 D7 -3.11507 -0.00043 0.00000 -0.01340 -0.01265 -3.12772 D8 1.09163 -0.00206 0.00000 -0.01520 -0.01490 1.07674 D9 -1.39066 -0.00067 0.00000 0.09940 0.09840 -1.29226 D10 1.46638 0.00052 0.00000 -0.03812 -0.03748 1.42890 D11 -0.61010 -0.00110 0.00000 -0.03992 -0.03972 -0.64982 D12 -3.09239 0.00029 0.00000 0.07468 0.07357 -3.01882 D13 -1.02090 0.00087 0.00000 -0.03555 -0.03471 -1.05561 D14 -3.09737 -0.00076 0.00000 -0.03735 -0.03696 -3.13434 D15 0.70352 0.00063 0.00000 0.07726 0.07633 0.77986 D16 -0.77722 0.00079 0.00000 -0.00270 -0.00260 -0.77981 D17 -3.06355 -0.00220 0.00000 -0.02401 -0.02473 -3.08828 D18 0.60242 0.00104 0.00000 -0.03724 -0.03713 0.56529 D19 2.03346 0.00005 0.00000 0.03045 0.03055 2.06401 D20 -0.25287 -0.00294 0.00000 0.00914 0.00841 -0.24445 D21 -2.87009 0.00030 0.00000 -0.00409 -0.00399 -2.87407 D22 -3.13873 -0.00026 0.00000 0.02355 0.02348 -3.11525 D23 -1.03638 0.00069 0.00000 0.02609 0.02621 -1.01017 D24 1.46977 -0.00031 0.00000 0.08507 0.08582 1.55558 D25 -1.38337 -0.00100 0.00000 -0.06851 -0.06891 -1.45227 D26 0.71898 -0.00005 0.00000 -0.06598 -0.06617 0.65280 D27 -3.05806 -0.00105 0.00000 -0.00700 -0.00656 -3.06463 D28 1.04331 -0.00050 0.00000 0.01265 0.01218 1.05550 D29 -3.13752 0.00045 0.00000 0.01519 0.01491 -3.12261 D30 -0.63138 -0.00055 0.00000 0.07417 0.07452 -0.55686 D31 0.79362 -0.00245 0.00000 -0.03519 -0.03522 0.75840 D32 -2.02770 -0.00087 0.00000 -0.00685 -0.00669 -2.03439 D33 -0.57267 -0.00147 0.00000 -0.01092 -0.01083 -0.58350 D34 2.88920 0.00010 0.00000 0.01742 0.01770 2.90690 D35 3.11924 -0.00171 0.00000 0.03675 0.03625 -3.12769 D36 0.29793 -0.00013 0.00000 0.06509 0.06478 0.36271 D37 -0.79813 0.00147 0.00000 0.00147 0.00219 -0.79594 D38 0.57778 0.00141 0.00000 0.02428 0.02416 0.60194 D39 3.11948 0.00080 0.00000 0.05391 0.05394 -3.10977 D40 2.02206 -0.00001 0.00000 -0.02656 -0.02602 1.99605 D41 -2.88522 -0.00007 0.00000 -0.00376 -0.00405 -2.88926 D42 -0.34352 -0.00068 0.00000 0.02587 0.02573 -0.31779 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.184429 0.001800 NO RMS Displacement 0.047049 0.001200 NO Predicted change in Energy= 3.482187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470836 -0.089995 -0.425811 2 6 0 1.086872 0.473603 0.772095 3 6 0 0.175697 -0.153906 1.616262 4 6 0 -0.197513 0.112913 -1.640029 5 6 0 -1.110750 -0.484075 -0.775934 6 6 0 -1.431661 0.111606 0.439008 7 1 0 2.180109 0.418600 -1.054424 8 1 0 1.272188 1.521533 0.930851 9 1 0 -1.308726 -1.534964 -0.896454 10 1 0 -1.459078 1.185225 0.484546 11 1 0 -2.112488 -0.348409 1.132106 12 1 0 1.541358 -1.160039 -0.492011 13 1 0 -0.124463 0.355377 2.513601 14 1 0 0.150594 -1.225775 1.653079 15 1 0 -0.152294 1.184268 -1.678980 16 1 0 0.019547 -0.365918 -2.577298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378422 0.000000 3 C 2.418994 1.391627 0.000000 4 C 2.073375 2.756462 3.288451 0.000000 5 C 2.634856 2.853608 2.736157 1.391782 0.000000 6 C 3.035299 2.566125 2.009981 2.417750 1.390649 7 H 1.075589 2.129405 3.387919 2.467684 3.423760 8 H 2.115896 1.075967 2.116406 3.279277 3.551615 9 H 3.167870 3.543626 3.228711 2.122074 1.076145 10 H 3.322549 2.659126 2.397195 2.693551 2.120543 11 H 3.915877 3.322832 2.346919 3.400688 2.159282 12 H 1.074407 2.115019 2.705947 2.441726 2.751584 13 H 3.373941 2.124654 1.074561 4.161342 3.535319 14 H 2.711977 2.130876 1.072795 3.571810 2.835703 15 H 2.414276 2.836960 3.571681 1.073016 2.125441 16 H 2.609841 3.614196 4.201819 1.074648 2.129893 6 7 8 9 10 6 C 0.000000 7 H 3.920391 0.000000 8 H 3.088786 2.445833 0.000000 9 H 2.123621 4.001667 4.397992 0.000000 10 H 1.074934 4.024900 2.787849 3.054373 0.000000 11 H 1.074953 4.878074 3.872107 2.483748 1.788383 12 H 3.364925 1.793436 3.047592 2.902950 3.931481 13 H 2.464169 4.248041 2.411566 4.074843 2.566498 14 H 2.401268 3.762110 3.054061 2.953867 3.125610 15 H 2.696897 2.533065 2.992342 3.056780 2.527554 16 H 3.381144 2.757289 4.175966 2.440536 3.737280 11 12 13 14 15 11 H 0.000000 12 H 4.080084 0.000000 13 H 2.521128 3.755682 0.000000 14 H 2.482483 2.557334 1.821042 0.000000 15 H 3.754153 3.126200 4.273824 4.123429 0.000000 16 H 4.278500 2.700919 5.143759 4.318868 1.799884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135249 1.507092 0.251653 2 6 0 -1.160796 0.760567 -0.287794 3 6 0 -1.546717 -0.457377 0.263842 4 6 0 1.576759 0.442879 -0.233490 5 6 0 1.170071 -0.781407 0.288797 6 6 0 0.102528 -1.472995 -0.273308 7 1 0 0.136750 2.446486 -0.196062 8 1 0 -1.480825 0.975514 -1.292325 9 1 0 1.459622 -1.022624 1.296796 10 1 0 -0.037697 -1.409328 -1.337154 11 1 0 -0.244427 -2.405483 0.133646 12 1 0 0.008021 1.491257 1.316346 13 1 0 -2.319139 -1.019554 -0.228096 14 1 0 -1.463746 -0.600107 1.323858 15 1 0 1.488477 0.604907 -1.290522 16 1 0 2.413386 0.946370 0.215310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6853271 3.9393813 2.4670858 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 231.6305014153 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979448 -0.004814 0.001730 0.201630 Ang= -23.27 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=4724634. 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) = -231.614210768 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 0.012252847 -0.003959824 -0.004905023 2 6 0.011492788 0.002920369 0.003243043 3 6 -0.003253410 0.005622215 -0.018162869 4 6 -0.014238652 -0.000309657 0.013448160 5 6 0.000288016 -0.001333844 -0.003267473 6 6 -0.003919230 0.002181875 0.012228887 7 1 0.000428564 0.001546411 0.001416766 8 1 -0.000856769 0.000399501 -0.001107953 9 1 -0.000625191 0.000318001 -0.000555231 10 1 0.000071782 -0.000034364 -0.000071280 11 1 -0.006220334 -0.002594864 -0.006683600 12 1 -0.002214858 -0.000180583 -0.001342360 13 1 -0.000821624 -0.002257038 0.001290053 14 1 -0.000194217 -0.000506075 0.002003561 15 1 0.000707386 0.000840800 0.000087837 16 1 0.007102902 -0.002652924 0.002377481 ------------------------------------------------------------------- Cartesian Forces: Max 0.018162869 RMS 0.005514052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015307531 RMS 0.002756291 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 11 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14427 0.00117 0.00696 0.00972 0.01261 Eigenvalues --- 0.01691 0.01757 0.01985 0.02149 0.02189 Eigenvalues --- 0.02423 0.02895 0.03296 0.04509 0.05237 Eigenvalues --- 0.05449 0.06468 0.07129 0.07382 0.07499 Eigenvalues --- 0.08203 0.08943 0.09766 0.11831 0.13800 Eigenvalues --- 0.14181 0.16280 0.28218 0.37761 0.38084 Eigenvalues --- 0.38105 0.38333 0.38426 0.38583 0.38739 Eigenvalues --- 0.38901 0.39002 0.39058 0.40317 0.42889 Eigenvalues --- 0.53191 0.553821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A10 A1 A25 D39 1 0.25916 -0.25760 0.24890 -0.23839 0.21317 D17 D20 D42 D4 R13 1 0.21266 0.19736 0.18053 0.17925 -0.17345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03393 0.16621 -0.00426 -0.14427 2 R2 -0.64258 -0.01584 -0.00166 0.00117 3 R3 0.00183 0.00141 0.00019 0.00696 4 R4 0.00158 -0.00165 0.00027 0.00972 5 R5 -0.03360 -0.16394 0.00091 0.01261 6 R6 0.00003 0.00001 -0.00192 0.01691 7 R7 0.67240 0.02014 0.00071 0.01757 8 R8 -0.00159 -0.00659 0.00039 0.01985 9 R9 -0.00125 -0.00163 -0.00101 0.02149 10 R10 -0.03299 0.15809 -0.00273 0.02189 11 R11 -0.00125 -0.00233 0.00205 0.02423 12 R12 -0.00160 -0.00229 -0.00183 0.02895 13 R13 0.03209 -0.17345 -0.00389 0.03296 14 R14 0.00002 0.00052 -0.01543 0.04509 15 R15 0.00156 0.00252 -0.00025 0.05237 16 R16 0.00185 0.00132 0.00560 0.05449 17 A1 0.07896 0.24890 -0.00046 0.06468 18 A2 -0.00589 -0.11036 0.00035 0.07129 19 A3 -0.01325 -0.01878 -0.00483 0.07382 20 A4 -0.02108 -0.04442 -0.00717 0.07499 21 A5 0.00981 0.01411 0.00723 0.08203 22 A6 -0.01432 0.00436 0.00611 0.08943 23 A7 -0.00045 0.00186 -0.00017 0.09766 24 A8 0.00674 -0.02446 -0.00300 0.11831 25 A9 -0.00495 0.01964 -0.00151 0.13800 26 A10 -0.07076 -0.25760 -0.00096 0.14181 27 A11 -0.00099 0.13269 0.00788 0.16280 28 A12 0.01380 0.01108 -0.00422 0.28218 29 A13 0.01485 0.00944 0.00003 0.37761 30 A14 -0.00771 -0.01036 0.00035 0.38084 31 A15 0.01525 -0.00681 -0.00062 0.38105 32 A16 -0.06733 0.25916 -0.00033 0.38333 33 A17 -0.00940 0.02067 0.00001 0.38426 34 A18 0.01240 -0.05602 0.00062 0.38583 35 A19 0.01432 0.00176 0.00029 0.38739 36 A20 0.00363 -0.11902 -0.00100 0.38901 37 A21 0.01517 -0.00168 0.00012 0.39002 38 A22 -0.00225 -0.01570 0.00167 0.39058 39 A23 -0.00560 -0.03896 0.00223 0.40317 40 A24 0.00954 0.04680 -0.00193 0.42889 41 A25 0.07603 -0.23839 -0.00776 0.53191 42 A26 0.01098 -0.03405 0.00332 0.55382 43 A27 -0.02438 0.02727 0.000001000.00000 44 A28 -0.01242 0.00584 0.000001000.00000 45 A29 -0.00237 0.12855 0.000001000.00000 46 A30 -0.01651 0.00366 0.000001000.00000 47 D1 0.07180 0.14006 0.000001000.00000 48 D2 0.06746 0.14821 0.000001000.00000 49 D3 0.06319 0.17110 0.000001000.00000 50 D4 0.05886 0.17925 0.000001000.00000 51 D5 -0.00271 -0.05509 0.000001000.00000 52 D6 -0.00705 -0.04694 0.000001000.00000 53 D7 0.00116 0.06128 0.000001000.00000 54 D8 0.03760 -0.01400 0.000001000.00000 55 D9 0.08477 0.00247 0.000001000.00000 56 D10 -0.08623 -0.05504 0.000001000.00000 57 D11 -0.04980 -0.13032 0.000001000.00000 58 D12 -0.00263 -0.11385 0.000001000.00000 59 D13 -0.03570 -0.01627 0.000001000.00000 60 D14 0.00074 -0.09156 0.000001000.00000 61 D15 0.04791 -0.07508 0.000001000.00000 62 D16 0.05572 0.13841 0.000001000.00000 63 D17 0.04517 0.21266 0.000001000.00000 64 D18 -0.01809 -0.07290 0.000001000.00000 65 D19 0.06193 0.12312 0.000001000.00000 66 D20 0.05138 0.19736 0.000001000.00000 67 D21 -0.01187 -0.08820 0.000001000.00000 68 D22 -0.00213 0.09844 0.000001000.00000 69 D23 0.04206 0.01134 0.000001000.00000 70 D24 0.08867 -0.06693 0.000001000.00000 71 D25 -0.09012 0.02668 0.000001000.00000 72 D26 -0.04593 -0.06042 0.000001000.00000 73 D27 0.00068 -0.13869 0.000001000.00000 74 D28 -0.04453 0.00559 0.000001000.00000 75 D29 -0.00033 -0.08150 0.000001000.00000 76 D30 0.04628 -0.15978 0.000001000.00000 77 D31 -0.05637 0.12022 0.000001000.00000 78 D32 -0.06364 0.13607 0.000001000.00000 79 D33 0.01783 -0.09508 0.000001000.00000 80 D34 0.01056 -0.07923 0.000001000.00000 81 D35 -0.04621 0.11711 0.000001000.00000 82 D36 -0.05348 0.13296 0.000001000.00000 83 D37 -0.07011 0.14405 0.000001000.00000 84 D38 0.00159 -0.05787 0.000001000.00000 85 D39 -0.06524 0.21317 0.000001000.00000 86 D40 -0.06578 0.11141 0.000001000.00000 87 D41 0.00591 -0.09051 0.000001000.00000 88 D42 -0.06092 0.18053 0.000001000.00000 RFO step: Lambda0=1.253870810D-04 Lambda=-8.79717436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.04748338 RMS(Int)= 0.00182935 Iteration 2 RMS(Cart)= 0.00229439 RMS(Int)= 0.00055228 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00055228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60484 -0.00096 0.00000 0.01544 0.01554 2.62038 R2 5.73588 0.01531 0.00000 0.18235 0.18230 5.91819 R3 2.03257 0.00019 0.00000 0.00043 0.00043 2.03300 R4 2.03033 0.00012 0.00000 -0.00066 -0.00066 2.02968 R5 2.62979 0.00156 0.00000 -0.00326 -0.00302 2.62678 R6 2.03328 0.00008 0.00000 -0.00009 -0.00009 2.03319 R7 6.21427 -0.01043 0.00000 -0.21275 -0.21301 6.00126 R8 2.03063 0.00024 0.00000 0.00205 0.00205 2.03268 R9 2.02729 0.00058 0.00000 0.00240 0.00240 2.02968 R10 2.63009 -0.00581 0.00000 -0.00621 -0.00596 2.62412 R11 2.02771 0.00087 0.00000 0.00154 0.00154 2.02925 R12 2.03079 0.00054 0.00000 0.00178 0.00178 2.03257 R13 2.62795 -0.00154 0.00000 -0.00167 -0.00157 2.62637 R14 2.03362 -0.00013 0.00000 -0.00056 -0.00056 2.03306 R15 2.03133 -0.00004 0.00000 -0.00082 -0.00082 2.03051 R16 2.03137 0.00074 0.00000 0.00147 0.00147 2.03284 A1 0.99902 0.00201 0.00000 0.00409 0.00486 1.00388 A2 2.09237 -0.00253 0.00000 -0.01295 -0.01334 2.07904 A3 2.07036 0.00145 0.00000 0.00548 0.00549 2.07585 A4 2.44291 0.00117 0.00000 0.00298 0.00273 2.44563 A5 1.71780 -0.00254 0.00000 -0.01749 -0.01754 1.70026 A6 1.97321 0.00116 0.00000 0.01383 0.01399 1.98720 A7 2.12372 -0.00197 0.00000 -0.01251 -0.01214 2.11159 A8 2.06970 0.00042 0.00000 -0.00673 -0.00727 2.06243 A9 2.05154 0.00103 0.00000 0.00815 0.00754 2.05908 A10 0.97285 0.00513 0.00000 0.02588 0.02598 0.99882 A11 2.06661 -0.00159 0.00000 0.01291 0.01202 2.07863 A12 2.07907 0.00036 0.00000 -0.00155 -0.00185 2.07722 A13 2.42913 0.00021 0.00000 0.02030 0.01978 2.44891 A14 1.68343 -0.00077 0.00000 0.00594 0.00610 1.68953 A15 2.02455 -0.00054 0.00000 -0.03116 -0.03096 1.99359 A16 0.95805 0.00384 0.00000 0.04195 0.04321 1.00126 A17 1.68321 -0.00045 0.00000 0.00541 0.00453 1.68774 A18 2.50573 -0.00382 0.00000 -0.04294 -0.04430 2.46143 A19 2.06970 0.00109 0.00000 0.00480 0.00407 2.07377 A20 2.07476 -0.00284 0.00000 0.00042 0.00251 2.07727 A21 1.98746 0.00243 0.00000 0.00347 0.00221 1.98966 A22 2.10609 -0.00069 0.00000 -0.00559 -0.00568 2.10041 A23 2.06015 0.00063 0.00000 0.00365 0.00378 2.06393 A24 2.06427 -0.00001 0.00000 0.00080 0.00073 2.06499 A25 1.04946 0.00106 0.00000 -0.03297 -0.03281 1.01665 A26 1.67378 -0.00101 0.00000 0.00779 0.00766 1.68144 A27 2.43554 0.00322 0.00000 0.02048 0.01835 2.45389 A28 2.06090 0.00077 0.00000 0.01173 0.01142 2.07232 A29 2.12487 -0.00273 0.00000 -0.03731 -0.03592 2.08894 A30 1.96486 0.00009 0.00000 0.02036 0.01937 1.98424 D1 0.82651 -0.00370 0.00000 -0.04560 -0.04510 0.78141 D2 -2.01432 -0.00191 0.00000 -0.00448 -0.00441 -2.01873 D3 -3.13762 -0.00105 0.00000 -0.03679 -0.03635 3.10922 D4 0.30474 0.00075 0.00000 0.00434 0.00435 0.30908 D5 -0.59094 -0.00049 0.00000 -0.02052 -0.02040 -0.61134 D6 2.85141 0.00130 0.00000 0.02060 0.02029 2.87171 D7 -3.12772 -0.00039 0.00000 -0.00810 -0.00769 -3.13541 D8 1.07674 -0.00169 0.00000 -0.02380 -0.02348 1.05326 D9 -1.29226 -0.00443 0.00000 -0.10713 -0.10736 -1.39962 D10 1.42890 0.00203 0.00000 0.00977 0.00988 1.43879 D11 -0.64982 0.00074 0.00000 -0.00593 -0.00591 -0.65573 D12 -3.01882 -0.00200 0.00000 -0.08926 -0.08979 -3.10861 D13 -1.05561 0.00265 0.00000 0.00915 0.00945 -1.04615 D14 -3.13434 0.00135 0.00000 -0.00655 -0.00633 -3.14067 D15 0.77986 -0.00139 0.00000 -0.08988 -0.09022 0.68964 D16 -0.77981 0.00074 0.00000 0.00872 0.00885 -0.77097 D17 -3.08828 -0.00077 0.00000 -0.01330 -0.01376 -3.10204 D18 0.56529 0.00310 0.00000 0.03723 0.03729 0.60258 D19 2.06401 -0.00113 0.00000 -0.03440 -0.03420 2.02981 D20 -0.24445 -0.00264 0.00000 -0.05642 -0.05681 -0.30127 D21 -2.87407 0.00123 0.00000 -0.00589 -0.00576 -2.87983 D22 -3.11525 -0.00089 0.00000 -0.02007 -0.02059 -3.13584 D23 -1.01017 -0.00028 0.00000 -0.03005 -0.03000 -1.04017 D24 1.55558 -0.00332 0.00000 -0.10428 -0.10369 1.45190 D25 -1.45227 0.00205 0.00000 0.01777 0.01748 -1.43479 D26 0.65280 0.00266 0.00000 0.00780 0.00807 0.66087 D27 -3.06463 -0.00039 0.00000 -0.06643 -0.06561 -3.13024 D28 1.05550 -0.00046 0.00000 -0.00665 -0.00736 1.04814 D29 -3.12261 0.00015 0.00000 -0.01662 -0.01677 -3.13938 D30 -0.55686 -0.00290 0.00000 -0.09085 -0.09045 -0.64731 D31 0.75840 0.00019 0.00000 0.00714 0.00657 0.76497 D32 -2.03439 0.00040 0.00000 0.01056 0.01011 -2.02428 D33 -0.58350 -0.00102 0.00000 -0.02680 -0.02693 -0.61043 D34 2.90690 -0.00081 0.00000 -0.02338 -0.02339 2.88351 D35 -3.12769 -0.00303 0.00000 -0.04345 -0.04360 3.11189 D36 0.36271 -0.00283 0.00000 -0.04002 -0.04006 0.32265 D37 -0.79594 0.00148 0.00000 0.02653 0.02691 -0.76902 D38 0.60194 0.00031 0.00000 0.00771 0.00744 0.60938 D39 -3.10977 -0.00328 0.00000 0.00447 0.00403 -3.10574 D40 1.99605 0.00139 0.00000 0.02364 0.02397 2.02001 D41 -2.88926 0.00022 0.00000 0.00483 0.00449 -2.88477 D42 -0.31779 -0.00336 0.00000 0.00159 0.00109 -0.31670 Item Value Threshold Converged? Maximum Force 0.015308 0.000450 NO RMS Force 0.002756 0.000300 NO Maximum Displacement 0.167630 0.001800 NO RMS Displacement 0.048700 0.001200 NO Predicted change in Energy=-5.026193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499047 -0.099717 -0.454245 2 6 0 1.124374 0.477873 0.749413 3 6 0 0.182553 -0.129226 1.571963 4 6 0 -0.186177 0.118194 -1.572569 5 6 0 -1.132062 -0.483001 -0.752723 6 6 0 -1.491089 0.105678 0.453987 7 1 0 2.208289 0.410914 -1.081634 8 1 0 1.316699 1.526951 0.890986 9 1 0 -1.330183 -1.531790 -0.887764 10 1 0 -1.522716 1.177891 0.516478 11 1 0 -2.200337 -0.385792 1.096348 12 1 0 1.549723 -1.170347 -0.523407 13 1 0 -0.112859 0.363513 2.481332 14 1 0 0.147074 -1.201616 1.620235 15 1 0 -0.148130 1.190339 -1.619201 16 1 0 0.096021 -0.369820 -2.488592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386644 0.000000 3 C 2.416515 1.390030 0.000000 4 C 2.034235 2.690449 3.175730 0.000000 5 C 2.675580 2.875968 2.693981 1.388626 0.000000 6 C 3.131770 2.658280 2.026358 2.410370 1.389817 7 H 1.075818 2.128870 3.381854 2.461741 3.473501 8 H 2.118713 1.075917 2.119655 3.211282 3.569050 9 H 3.200518 3.569866 3.210267 2.121357 1.075847 10 H 3.421350 2.747976 2.393856 2.696927 2.126510 11 H 4.021395 3.452533 2.443399 3.381414 2.137691 12 H 1.074058 2.125470 2.709919 2.403004 2.777949 13 H 3.380893 2.131518 1.075645 4.061979 3.494921 14 H 2.710255 2.129350 1.074063 3.470872 2.789896 15 H 2.394694 2.781584 3.469025 1.073833 2.125788 16 H 2.485962 3.501539 4.068597 1.075589 2.129376 6 7 8 9 10 6 C 0.000000 7 H 4.017051 0.000000 8 H 3.177209 2.435509 0.000000 9 H 2.123085 4.041345 4.418804 0.000000 10 H 1.074498 4.130692 2.885200 3.057996 0.000000 11 H 1.075733 4.981398 4.008778 2.450955 1.800145 12 H 3.439487 1.801586 3.054542 2.925279 4.004431 13 H 2.464980 4.252612 2.434425 4.052760 2.551776 14 H 2.398484 3.761510 3.056944 2.929396 3.109426 15 H 2.697803 2.539525 2.925760 3.056507 2.539837 16 H 3.376950 2.655326 4.063170 2.438623 3.747822 11 12 13 14 15 11 H 0.000000 12 H 4.159577 0.000000 13 H 2.614805 3.761032 0.000000 14 H 2.539756 2.561952 1.805183 0.000000 15 H 3.750993 3.107460 4.183212 4.037641 0.000000 16 H 4.257383 2.572168 5.028077 4.192487 1.802650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722754 1.369908 0.254679 2 6 0 -1.379973 0.272147 -0.279891 3 6 0 -1.208399 -0.997299 0.259789 4 6 0 1.211471 0.994727 -0.251411 5 6 0 1.386968 -0.275411 0.281726 6 6 0 0.715089 -1.363956 -0.261634 7 1 0 -0.853814 2.333618 -0.205181 8 1 0 -1.759445 0.346687 -1.283904 9 1 0 1.765912 -0.358655 1.285179 10 1 0 0.544926 -1.389048 -1.322276 11 1 0 0.833044 -2.337595 0.180312 12 1 0 -0.561534 1.413159 1.315687 13 1 0 -1.704080 -1.833124 -0.201415 14 1 0 -1.068396 -1.098150 1.319902 15 1 0 1.068554 1.096199 -1.310843 16 1 0 1.720424 1.826219 0.202988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891127 4.0184865 2.4670961 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 231.6075719566 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979436 0.004225 -0.004234 -0.201667 Ang= 23.28 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=4724649. 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) = -231.619126350 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000949957 -0.000806336 -0.001225268 2 6 0.001825168 0.000431108 0.002014130 3 6 -0.000738703 0.000879260 -0.004859067 4 6 -0.001471294 -0.000049595 0.002058309 5 6 -0.000249482 0.000215050 0.000937153 6 6 0.000025066 0.000098154 0.002330787 7 1 0.000167015 0.000073209 0.000222311 8 1 -0.000056922 0.000082179 -0.000099073 9 1 -0.000278452 0.000123560 -0.000105535 10 1 -0.000448053 -0.000208870 -0.000224754 11 1 -0.000957975 -0.000493087 -0.001318249 12 1 -0.000186455 -0.000093241 -0.000172283 13 1 -0.000018591 -0.000182851 0.000064426 14 1 0.000208225 0.000011770 0.000382654 15 1 -0.000120678 0.000182048 -0.000398711 16 1 0.001351172 -0.000262357 0.000393170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859067 RMS 0.001064063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479646 RMS 0.000504621 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 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 --- -0.14210 0.00430 0.00678 0.01024 0.01361 Eigenvalues --- 0.01683 0.01891 0.02005 0.02133 0.02198 Eigenvalues --- 0.02368 0.03021 0.03340 0.04579 0.05272 Eigenvalues --- 0.05599 0.06486 0.07137 0.07435 0.07542 Eigenvalues --- 0.08164 0.09004 0.09800 0.12009 0.13769 Eigenvalues --- 0.14032 0.16684 0.28331 0.37797 0.38086 Eigenvalues --- 0.38117 0.38340 0.38426 0.38584 0.38741 Eigenvalues --- 0.38910 0.39001 0.39061 0.40700 0.43218 Eigenvalues --- 0.53598 0.555661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A16 A10 A25 D17 1 0.25835 0.25741 -0.24674 -0.23779 0.22319 D39 D20 D4 D3 D42 1 0.20785 0.20600 0.18817 0.17902 0.17618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03275 0.17091 -0.00057 -0.14210 2 R2 -0.65594 -0.02191 -0.00072 0.00430 3 R3 0.00174 0.00156 -0.00012 0.00678 4 R4 0.00145 -0.00101 0.00066 0.01024 5 R5 -0.03288 -0.16731 -0.00024 0.01361 6 R6 0.00001 0.00007 -0.00037 0.01683 7 R7 0.66114 0.02016 -0.00022 0.01891 8 R8 -0.00170 -0.00654 0.00095 0.02005 9 R9 -0.00140 -0.00247 -0.00031 0.02133 10 R10 -0.03249 0.16405 -0.00061 0.02198 11 R11 -0.00140 -0.00176 0.00021 0.02368 12 R12 -0.00170 -0.00217 -0.00031 0.03021 13 R13 0.03250 -0.17429 -0.00045 0.03340 14 R14 0.00000 0.00052 -0.00286 0.04579 15 R15 0.00145 0.00169 0.00054 0.05272 16 R16 0.00174 0.00127 0.00052 0.05599 17 A1 0.07441 0.25835 -0.00029 0.06486 18 A2 -0.00264 -0.11600 -0.00030 0.07137 19 A3 -0.01412 -0.01777 -0.00033 0.07435 20 A4 -0.01778 -0.02970 -0.00153 0.07542 21 A5 0.00893 0.00564 0.00149 0.08164 22 A6 -0.01542 0.00270 -0.00084 0.09004 23 A7 0.00000 -0.00815 0.00004 0.09800 24 A8 0.00796 -0.01930 -0.00142 0.12009 25 A9 -0.00766 0.02331 -0.00017 0.13769 26 A10 -0.07305 -0.24674 0.00005 0.14032 27 A11 0.00171 0.13178 0.00057 0.16684 28 A12 0.01400 0.01801 -0.00046 0.28331 29 A13 0.01674 0.00261 -0.00034 0.37797 30 A14 -0.00842 -0.01541 0.00017 0.38086 31 A15 0.01555 0.00056 0.00010 0.38117 32 A16 -0.07231 0.25741 -0.00011 0.38340 33 A17 -0.00905 0.03022 -0.00001 0.38426 34 A18 0.01665 -0.06471 0.00012 0.38584 35 A19 0.01408 -0.00301 0.00017 0.38741 36 A20 0.00247 -0.10668 -0.00008 0.38910 37 A21 0.01563 -0.00759 0.00006 0.39001 38 A22 -0.00041 -0.00257 0.00025 0.39061 39 A23 -0.00784 -0.04545 -0.00067 0.40700 40 A24 0.00855 0.04084 -0.00088 0.43218 41 A25 0.07379 -0.23779 -0.00082 0.53598 42 A26 0.00918 -0.02721 0.00034 0.55566 43 A27 -0.01875 0.02081 0.000001000.00000 44 A28 -0.01357 0.00255 0.000001000.00000 45 A29 -0.00240 0.13199 0.000001000.00000 46 A30 -0.01584 0.00375 0.000001000.00000 47 D1 0.06363 0.13143 0.000001000.00000 48 D2 0.06411 0.14058 0.000001000.00000 49 D3 0.05554 0.17902 0.000001000.00000 50 D4 0.05602 0.18817 0.000001000.00000 51 D5 -0.00942 -0.06426 0.000001000.00000 52 D6 -0.00894 -0.05510 0.000001000.00000 53 D7 -0.00005 0.06616 0.000001000.00000 54 D8 0.03909 -0.00907 0.000001000.00000 55 D9 0.08746 0.00373 0.000001000.00000 56 D10 -0.08755 -0.04816 0.000001000.00000 57 D11 -0.04841 -0.12339 0.000001000.00000 58 D12 -0.00004 -0.11059 0.000001000.00000 59 D13 -0.03882 -0.01407 0.000001000.00000 60 D14 0.00032 -0.08930 0.000001000.00000 61 D15 0.04869 -0.07650 0.000001000.00000 62 D16 0.06072 0.14056 0.000001000.00000 63 D17 0.05263 0.22319 0.000001000.00000 64 D18 -0.01234 -0.06579 0.000001000.00000 65 D19 0.06320 0.12336 0.000001000.00000 66 D20 0.05511 0.20600 0.000001000.00000 67 D21 -0.00986 -0.08299 0.000001000.00000 68 D22 -0.00005 0.09095 0.000001000.00000 69 D23 0.04007 0.00651 0.000001000.00000 70 D24 0.08830 -0.06332 0.000001000.00000 71 D25 -0.08809 0.02688 0.000001000.00000 72 D26 -0.04797 -0.05757 0.000001000.00000 73 D27 0.00026 -0.12739 0.000001000.00000 74 D28 -0.04009 0.00005 0.000001000.00000 75 D29 0.00003 -0.08440 0.000001000.00000 76 D30 0.04826 -0.15422 0.000001000.00000 77 D31 -0.06093 0.11863 0.000001000.00000 78 D32 -0.06357 0.13321 0.000001000.00000 79 D33 0.01194 -0.10212 0.000001000.00000 80 D34 0.00929 -0.08754 0.000001000.00000 81 D35 -0.05263 0.11712 0.000001000.00000 82 D36 -0.05528 0.13170 0.000001000.00000 83 D37 -0.06342 0.14515 0.000001000.00000 84 D38 0.00917 -0.05518 0.000001000.00000 85 D39 -0.05625 0.20785 0.000001000.00000 86 D40 -0.06401 0.11347 0.000001000.00000 87 D41 0.00858 -0.08685 0.000001000.00000 88 D42 -0.05685 0.17618 0.000001000.00000 RFO step: Lambda0=2.290016675D-06 Lambda=-5.22197119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02087666 RMS(Int)= 0.00033899 Iteration 2 RMS(Cart)= 0.00035797 RMS(Int)= 0.00013548 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 0.00021 0.00000 0.00595 0.00605 2.62643 R2 5.91819 0.00207 0.00000 0.01634 0.01634 5.93453 R3 2.03300 0.00002 0.00000 0.00049 0.00049 2.03349 R4 2.02968 0.00010 0.00000 0.00083 0.00083 2.03050 R5 2.62678 -0.00076 0.00000 -0.00047 -0.00038 2.62640 R6 2.03319 0.00006 0.00000 -0.00031 -0.00031 2.03288 R7 6.00126 -0.00248 0.00000 -0.06043 -0.06061 5.94065 R8 2.03268 -0.00002 0.00000 0.00116 0.00116 2.03383 R9 2.02968 0.00000 0.00000 0.00022 0.00022 2.02991 R10 2.62412 0.00036 0.00000 0.00439 0.00448 2.62860 R11 2.02925 0.00019 0.00000 0.00165 0.00165 2.03090 R12 2.03257 0.00014 0.00000 0.00107 0.00107 2.03364 R13 2.62637 -0.00060 0.00000 0.00070 0.00080 2.62718 R14 2.03306 -0.00006 0.00000 0.00005 0.00005 2.03311 R15 2.03051 -0.00021 0.00000 -0.00084 -0.00084 2.02967 R16 2.03284 0.00007 0.00000 0.00082 0.00082 2.03366 A1 1.00388 0.00024 0.00000 0.01201 0.01218 1.01605 A2 2.07904 -0.00032 0.00000 -0.00158 -0.00183 2.07720 A3 2.07585 0.00023 0.00000 -0.00470 -0.00471 2.07114 A4 2.44563 0.00046 0.00000 0.01662 0.01657 2.46220 A5 1.70026 -0.00047 0.00000 -0.01396 -0.01396 1.68629 A6 1.98720 0.00006 0.00000 -0.00151 -0.00145 1.98575 A7 2.11159 -0.00081 0.00000 -0.01703 -0.01711 2.09448 A8 2.06243 0.00031 0.00000 0.00334 0.00323 2.06566 A9 2.05908 0.00033 0.00000 0.00619 0.00608 2.06516 A10 0.99882 0.00115 0.00000 0.01442 0.01445 1.01327 A11 2.07863 -0.00054 0.00000 -0.01013 -0.01031 2.06832 A12 2.07722 0.00004 0.00000 -0.00392 -0.00427 2.07294 A13 2.44891 -0.00005 0.00000 0.00795 0.00793 2.45684 A14 1.68953 -0.00020 0.00000 0.01178 0.01187 1.70140 A15 1.99359 0.00007 0.00000 -0.00790 -0.00825 1.98533 A16 1.00126 0.00008 0.00000 0.00155 0.00161 1.00287 A17 1.68774 0.00035 0.00000 0.01162 0.01154 1.69927 A18 2.46143 -0.00072 0.00000 -0.00756 -0.00748 2.45395 A19 2.07377 0.00011 0.00000 -0.00037 -0.00041 2.07336 A20 2.07727 0.00001 0.00000 0.00382 0.00383 2.08110 A21 1.98966 0.00008 0.00000 -0.00621 -0.00620 1.98346 A22 2.10041 0.00030 0.00000 0.00878 0.00909 2.10950 A23 2.06393 0.00002 0.00000 -0.00337 -0.00347 2.06046 A24 2.06499 -0.00028 0.00000 -0.00626 -0.00645 2.05854 A25 1.01665 -0.00008 0.00000 -0.01481 -0.01490 1.00175 A26 1.68144 0.00024 0.00000 0.03804 0.03792 1.71936 A27 2.45389 0.00033 0.00000 -0.01107 -0.01164 2.44225 A28 2.07232 0.00006 0.00000 0.00682 0.00690 2.07922 A29 2.08894 -0.00028 0.00000 -0.01920 -0.01955 2.06939 A30 1.98424 -0.00012 0.00000 -0.00138 -0.00157 1.98266 D1 0.78141 -0.00098 0.00000 -0.03706 -0.03691 0.74449 D2 -2.01873 -0.00048 0.00000 -0.01367 -0.01363 -2.03236 D3 3.10922 -0.00028 0.00000 -0.01464 -0.01451 3.09471 D4 0.30908 0.00022 0.00000 0.00875 0.00878 0.31786 D5 -0.61134 -0.00031 0.00000 -0.02964 -0.02962 -0.64096 D6 2.87171 0.00018 0.00000 -0.00625 -0.00633 2.86537 D7 -3.13541 -0.00022 0.00000 -0.01663 -0.01652 3.13126 D8 1.05326 -0.00016 0.00000 -0.00345 -0.00325 1.05001 D9 -1.39962 -0.00090 0.00000 -0.06000 -0.05979 -1.45941 D10 1.43879 0.00025 0.00000 -0.01959 -0.01972 1.41906 D11 -0.65573 0.00031 0.00000 -0.00641 -0.00646 -0.66219 D12 -3.10861 -0.00043 0.00000 -0.06296 -0.06299 3.11158 D13 -1.04615 0.00032 0.00000 -0.01566 -0.01570 -1.06185 D14 -3.14067 0.00038 0.00000 -0.00248 -0.00243 3.14009 D15 0.68964 -0.00036 0.00000 -0.05903 -0.05897 0.63067 D16 -0.77097 0.00031 0.00000 0.01644 0.01635 -0.75462 D17 -3.10204 -0.00001 0.00000 0.00102 0.00108 -3.10096 D18 0.60258 0.00081 0.00000 0.04568 0.04553 0.64811 D19 2.02981 -0.00019 0.00000 -0.00744 -0.00746 2.02234 D20 -0.30127 -0.00051 0.00000 -0.02286 -0.02274 -0.32400 D21 -2.87983 0.00031 0.00000 0.02180 0.02172 -2.85812 D22 -3.13584 -0.00003 0.00000 -0.02112 -0.02114 3.12621 D23 -1.04017 -0.00015 0.00000 -0.02975 -0.02968 -1.06986 D24 1.45190 -0.00049 0.00000 -0.03299 -0.03296 1.41894 D25 -1.43479 0.00040 0.00000 -0.02534 -0.02541 -1.46020 D26 0.66087 0.00029 0.00000 -0.03397 -0.03395 0.62692 D27 -3.13024 -0.00006 0.00000 -0.03721 -0.03723 3.11572 D28 1.04814 0.00007 0.00000 -0.00498 -0.00502 1.04312 D29 -3.13938 -0.00005 0.00000 -0.01360 -0.01357 3.13024 D30 -0.64731 -0.00040 0.00000 -0.01684 -0.01684 -0.66415 D31 0.76497 0.00023 0.00000 -0.00460 -0.00476 0.76020 D32 -2.02428 0.00018 0.00000 -0.00060 -0.00076 -2.02504 D33 -0.61043 -0.00022 0.00000 -0.02190 -0.02196 -0.63239 D34 2.88351 -0.00027 0.00000 -0.01790 -0.01796 2.86555 D35 3.11189 -0.00062 0.00000 -0.01477 -0.01481 3.09709 D36 0.32265 -0.00067 0.00000 -0.01077 -0.01081 0.31184 D37 -0.76902 -0.00008 0.00000 -0.00233 -0.00227 -0.77130 D38 0.60938 0.00014 0.00000 0.03424 0.03418 0.64356 D39 -3.10574 -0.00054 0.00000 0.00781 0.00756 -3.09818 D40 2.02001 0.00003 0.00000 -0.00576 -0.00568 2.01433 D41 -2.88477 0.00025 0.00000 0.03082 0.03077 -2.85400 D42 -0.31670 -0.00043 0.00000 0.00438 0.00415 -0.31256 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.089522 0.001800 NO RMS Displacement 0.020972 0.001200 NO Predicted change in Energy=-2.694649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494238 -0.109317 -0.460555 2 6 0 1.140666 0.479239 0.747859 3 6 0 0.175366 -0.113224 1.553344 4 6 0 -0.177920 0.130204 -1.560900 5 6 0 -1.127657 -0.476148 -0.745295 6 6 0 -1.499524 0.098080 0.464973 7 1 0 2.211455 0.385478 -1.091995 8 1 0 1.349871 1.525210 0.887230 9 1 0 -1.319094 -1.525543 -0.885383 10 1 0 -1.570090 1.167423 0.536533 11 1 0 -2.207601 -0.422896 1.085734 12 1 0 1.531368 -1.181506 -0.520335 13 1 0 -0.107313 0.382795 2.465696 14 1 0 0.140092 -1.185067 1.614776 15 1 0 -0.154373 1.203097 -1.618703 16 1 0 0.120745 -0.357781 -2.472372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389847 0.000000 3 C 2.407328 1.389829 0.000000 4 C 2.015997 2.681579 3.143658 0.000000 5 C 2.662701 2.878813 2.667082 1.390997 0.000000 6 C 3.140419 2.682520 2.008595 2.419056 1.390242 7 H 1.076075 2.130831 3.375230 2.448295 3.465872 8 H 2.123451 1.075754 2.123119 3.205235 3.578927 9 H 3.178209 3.568901 3.189898 2.121344 1.075873 10 H 3.466172 2.804720 2.391772 2.722716 2.130764 11 H 4.024047 3.484092 2.448078 3.380857 2.126449 12 H 1.074496 2.125803 2.698168 2.392702 2.760172 13 H 3.371956 2.125492 1.076257 4.035129 3.476975 14 H 2.701471 2.126642 1.074181 3.451954 2.771226 15 H 2.404508 2.793154 3.450117 1.074707 2.128376 16 H 2.448597 3.480048 4.033507 1.076156 2.134318 6 7 8 9 10 6 C 0.000000 7 H 4.034614 0.000000 8 H 3.214663 2.441035 0.000000 9 H 2.119474 4.019884 4.424097 0.000000 10 H 1.074055 4.190897 2.962629 3.055636 0.000000 11 H 1.076166 4.992397 4.060804 2.427052 1.799210 12 H 3.434309 1.801319 3.056222 2.894263 4.031559 13 H 2.454019 4.246629 2.433116 4.042265 2.545001 14 H 2.378414 3.752834 3.055894 2.914781 3.101860 15 H 2.715180 2.557941 2.940443 3.056111 2.578869 16 H 3.385422 2.613224 4.042689 2.440357 3.773417 11 12 13 14 15 11 H 0.000000 12 H 4.139424 0.000000 13 H 2.639061 3.748159 0.000000 14 H 2.524372 2.548404 1.800962 0.000000 15 H 3.764781 3.120011 4.166224 4.030561 0.000000 16 H 4.252712 2.545355 4.998498 4.170079 1.800217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951289 1.217058 0.262869 2 6 0 -1.418204 0.023954 -0.275805 3 6 0 -0.989546 -1.189920 0.248014 4 6 0 0.994531 1.194182 -0.263919 5 6 0 1.406832 -0.019495 0.276331 6 6 0 0.955940 -1.224527 -0.250324 7 1 0 -1.259365 2.146818 -0.182747 8 1 0 -1.818232 0.036192 -1.274340 9 1 0 1.793205 -0.021221 1.280431 10 1 0 0.819284 -1.312606 -1.312003 11 1 0 1.266251 -2.140584 0.221565 12 1 0 -0.793387 1.276622 1.324029 13 1 0 -1.336658 -2.099008 -0.211769 14 1 0 -0.839744 -1.271314 1.308580 15 1 0 0.852162 1.266011 -1.326730 16 1 0 1.326901 2.111578 0.189985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5891257 4.0467009 2.4752966 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 231.8509464351 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995799 0.001018 -0.001090 -0.091552 Ang= 10.51 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=4724649. 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) = -231.619204137 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.002152956 0.001183869 0.000415868 2 6 -0.001230594 -0.000038506 -0.002745898 3 6 0.000184363 0.000013643 0.002355063 4 6 -0.002065726 -0.000720324 0.001870891 5 6 0.000159501 0.000275622 -0.002431556 6 6 0.000157881 0.000056993 -0.000218744 7 1 0.000385336 -0.000124591 0.000183674 8 1 -0.000063999 -0.000037241 -0.000098754 9 1 0.000268739 -0.000150959 -0.000012139 10 1 0.000788942 0.000371319 -0.000226994 11 1 -0.000009635 0.000109460 0.000163237 12 1 -0.000388871 0.000202507 -0.000542048 13 1 -0.000707104 -0.000443471 0.000120369 14 1 0.000097162 -0.000126359 0.000148660 15 1 0.000935691 -0.000177542 0.000835727 16 1 -0.000664641 -0.000394420 0.000182645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745898 RMS 0.000911292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332159 RMS 0.000621492 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 11 12 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 --- -0.13912 -0.00006 0.00754 0.01320 0.01540 Eigenvalues --- 0.01672 0.01873 0.02080 0.02150 0.02334 Eigenvalues --- 0.02410 0.03111 0.04112 0.04504 0.05215 Eigenvalues --- 0.05602 0.06489 0.07149 0.07467 0.07618 Eigenvalues --- 0.08153 0.08884 0.10021 0.12261 0.13711 Eigenvalues --- 0.13950 0.16682 0.28666 0.37798 0.38086 Eigenvalues --- 0.38115 0.38341 0.38429 0.38585 0.38746 Eigenvalues --- 0.38911 0.38999 0.39063 0.40725 0.43172 Eigenvalues --- 0.53729 0.560981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A10 A1 A25 D17 1 0.26830 -0.25181 0.24908 -0.22763 0.21109 D39 D20 D3 D4 R13 1 0.21034 0.20297 0.19105 0.19022 -0.17602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03239 0.17421 -0.00107 -0.13912 2 R2 -0.65892 -0.01743 -0.00029 -0.00006 3 R3 0.00172 0.00203 0.00034 0.00754 4 R4 0.00143 -0.00119 -0.00019 0.01320 5 R5 -0.03189 -0.16482 0.00026 0.01540 6 R6 0.00000 0.00036 0.00045 0.01672 7 R7 0.65925 -0.00098 0.00009 0.01873 8 R8 -0.00172 -0.00658 0.00016 0.02080 9 R9 -0.00143 -0.00245 -0.00028 0.02150 10 R10 -0.03309 0.15998 -0.00041 0.02334 11 R11 -0.00143 -0.00267 0.00082 0.02410 12 R12 -0.00172 -0.00243 0.00004 0.03111 13 R13 0.03250 -0.17602 0.00196 0.04112 14 R14 0.00000 0.00068 0.00027 0.04504 15 R15 0.00143 0.00191 -0.00081 0.05215 16 R16 0.00172 0.00110 0.00038 0.05602 17 A1 0.07286 0.24908 -0.00014 0.06489 18 A2 -0.00259 -0.11823 0.00075 0.07149 19 A3 -0.01454 -0.01738 -0.00046 0.07467 20 A4 -0.01713 -0.02247 -0.00087 0.07618 21 A5 0.00915 0.01291 -0.00055 0.08153 22 A6 -0.01590 -0.00332 0.00053 0.08884 23 A7 -0.00049 0.00437 -0.00039 0.10021 24 A8 0.00924 -0.02441 0.00228 0.12261 25 A9 -0.00869 0.01903 -0.00009 0.13711 26 A10 -0.07268 -0.25181 -0.00002 0.13950 27 A11 0.00269 0.13346 0.00084 0.16682 28 A12 0.01517 0.02436 0.00080 0.28666 29 A13 0.01652 0.00596 0.00049 0.37798 30 A14 -0.00957 -0.01895 -0.00006 0.38086 31 A15 0.01593 0.00533 -0.00027 0.38115 32 A16 -0.07359 0.26830 0.00024 0.38341 33 A17 -0.00868 0.02172 0.00014 0.38429 34 A18 0.01687 -0.05321 -0.00016 0.38585 35 A19 0.01472 -0.00894 -0.00035 0.38746 36 A20 0.00245 -0.10918 0.00000 0.38911 37 A21 0.01554 -0.00859 -0.00009 0.38999 38 A22 0.00043 -0.01212 -0.00014 0.39063 39 A23 -0.00881 -0.04278 0.00146 0.40725 40 A24 0.00836 0.04539 0.00168 0.43172 41 A25 0.07360 -0.22763 -0.00075 0.53729 42 A26 0.00910 -0.05083 -0.00343 0.56098 43 A27 -0.01644 0.03330 0.000001000.00000 44 A28 -0.01547 0.00244 0.000001000.00000 45 A29 -0.00230 0.13370 0.000001000.00000 46 A30 -0.01557 0.01027 0.000001000.00000 47 D1 0.06150 0.13785 0.000001000.00000 48 D2 0.06313 0.13702 0.000001000.00000 49 D3 0.05418 0.19105 0.000001000.00000 50 D4 0.05581 0.19022 0.000001000.00000 51 D5 -0.01054 -0.05987 0.000001000.00000 52 D6 -0.00892 -0.06070 0.000001000.00000 53 D7 0.00075 0.07413 0.000001000.00000 54 D8 0.03898 -0.00429 0.000001000.00000 55 D9 0.08759 0.02086 0.000001000.00000 56 D10 -0.08735 -0.02997 0.000001000.00000 57 D11 -0.04912 -0.10839 0.000001000.00000 58 D12 -0.00052 -0.08324 0.000001000.00000 59 D13 -0.03865 -0.00996 0.000001000.00000 60 D14 -0.00042 -0.08838 0.000001000.00000 61 D15 0.04819 -0.06323 0.000001000.00000 62 D16 0.06120 0.13511 0.000001000.00000 63 D17 0.05335 0.21109 0.000001000.00000 64 D18 -0.01092 -0.07507 0.000001000.00000 65 D19 0.06327 0.12699 0.000001000.00000 66 D20 0.05541 0.20297 0.000001000.00000 67 D21 -0.00885 -0.08319 0.000001000.00000 68 D22 -0.00045 0.09987 0.000001000.00000 69 D23 0.03875 0.01743 0.000001000.00000 70 D24 0.08755 -0.05199 0.000001000.00000 71 D25 -0.08781 0.02635 0.000001000.00000 72 D26 -0.04861 -0.05609 0.000001000.00000 73 D27 0.00019 -0.12551 0.000001000.00000 74 D28 -0.03926 0.00825 0.000001000.00000 75 D29 -0.00006 -0.07419 0.000001000.00000 76 D30 0.04874 -0.14360 0.000001000.00000 77 D31 -0.06129 0.10478 0.000001000.00000 78 D32 -0.06291 0.12556 0.000001000.00000 79 D33 0.01111 -0.11219 0.000001000.00000 80 D34 0.00949 -0.09141 0.000001000.00000 81 D35 -0.05393 0.12265 0.000001000.00000 82 D36 -0.05554 0.14342 0.000001000.00000 83 D37 -0.06149 0.16821 0.000001000.00000 84 D38 0.01117 -0.05405 0.000001000.00000 85 D39 -0.05336 0.21034 0.000001000.00000 86 D40 -0.06327 0.13002 0.000001000.00000 87 D41 0.00939 -0.09223 0.000001000.00000 88 D42 -0.05514 0.17215 0.000001000.00000 RFO step: Lambda0=8.262620026D-06 Lambda=-4.92453231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09302365 RMS(Int)= 0.00655805 Iteration 2 RMS(Cart)= 0.00623788 RMS(Int)= 0.00099726 Iteration 3 RMS(Cart)= 0.00003516 RMS(Int)= 0.00099659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 -0.00016 0.00000 -0.00116 -0.00053 2.62590 R2 5.93453 0.00042 0.00000 -0.04278 -0.04374 5.89079 R3 2.03349 0.00009 0.00000 -0.00051 -0.00051 2.03298 R4 2.03050 -0.00019 0.00000 0.00224 0.00224 2.03274 R5 2.62640 0.00220 0.00000 0.00088 0.00162 2.62801 R6 2.03288 -0.00006 0.00000 0.00100 0.00100 2.03388 R7 5.94065 -0.00001 0.00000 -0.03689 -0.03712 5.90353 R8 2.03383 0.00008 0.00000 -0.00103 -0.00103 2.03280 R9 2.02991 0.00013 0.00000 -0.00009 -0.00009 2.02982 R10 2.62860 -0.00333 0.00000 -0.00890 -0.00818 2.62043 R11 2.03090 -0.00020 0.00000 -0.00029 -0.00029 2.03061 R12 2.03364 -0.00016 0.00000 0.00088 0.00088 2.03452 R13 2.62718 -0.00040 0.00000 0.00452 0.00511 2.63229 R14 2.03311 0.00010 0.00000 0.00068 0.00068 2.03378 R15 2.02967 0.00030 0.00000 -0.00299 -0.00299 2.02668 R16 2.03366 0.00005 0.00000 0.00185 0.00185 2.03551 A1 1.01605 -0.00084 0.00000 -0.02547 -0.02501 0.99104 A2 2.07720 0.00062 0.00000 0.03873 0.03825 2.11545 A3 2.07114 -0.00004 0.00000 -0.00836 -0.00836 2.06278 A4 2.46220 0.00007 0.00000 0.00383 0.00434 2.46654 A5 1.68629 0.00031 0.00000 -0.00025 -0.00077 1.68552 A6 1.98575 -0.00032 0.00000 -0.01455 -0.01464 1.97111 A7 2.09448 0.00155 0.00000 0.03629 0.03860 2.13308 A8 2.06566 -0.00075 0.00000 -0.02179 -0.02271 2.04295 A9 2.06516 -0.00056 0.00000 -0.01852 -0.01976 2.04539 A10 1.01327 -0.00043 0.00000 -0.04321 -0.04259 0.97068 A11 2.06832 0.00031 0.00000 0.03038 0.02717 2.09549 A12 2.07294 0.00011 0.00000 0.01770 0.01920 2.09214 A13 2.45684 -0.00022 0.00000 -0.12824 -0.12572 2.33112 A14 1.70140 0.00042 0.00000 0.13409 0.13413 1.83553 A15 1.98533 -0.00024 0.00000 -0.02616 -0.02555 1.95978 A16 1.00287 0.00070 0.00000 0.04549 0.04363 1.04650 A17 1.69927 -0.00099 0.00000 -0.13288 -0.13175 1.56753 A18 2.45395 0.00036 0.00000 0.09414 0.09441 2.54836 A19 2.07336 0.00005 0.00000 -0.00518 -0.00459 2.06877 A20 2.08110 -0.00051 0.00000 0.00639 0.00246 2.08356 A21 1.98346 0.00048 0.00000 0.01233 0.01445 1.99791 A22 2.10950 -0.00086 0.00000 -0.01568 -0.01547 2.09402 A23 2.06046 0.00019 0.00000 0.01289 0.01284 2.07329 A24 2.05854 0.00050 0.00000 0.00601 0.00600 2.06454 A25 1.00175 0.00092 0.00000 0.02770 0.02831 1.03006 A26 1.71936 -0.00103 0.00000 0.03131 0.03096 1.75032 A27 2.44225 0.00037 0.00000 0.00153 0.00076 2.44301 A28 2.07922 -0.00005 0.00000 0.00571 0.00397 2.08319 A29 2.06939 -0.00059 0.00000 -0.06831 -0.06907 2.00032 A30 1.98266 0.00052 0.00000 0.01133 0.00900 1.99166 D1 0.74449 0.00071 0.00000 -0.01043 -0.01095 0.73355 D2 -2.03236 0.00011 0.00000 0.00582 0.00530 -2.02706 D3 3.09471 0.00045 0.00000 -0.02267 -0.02286 3.07185 D4 0.31786 -0.00014 0.00000 -0.00641 -0.00661 0.31125 D5 -0.64096 0.00082 0.00000 0.00090 0.00067 -0.64029 D6 2.86537 0.00022 0.00000 0.01716 0.01692 2.88229 D7 3.13126 0.00043 0.00000 -0.12929 -0.12954 3.00172 D8 1.05001 -0.00001 0.00000 -0.11065 -0.11090 0.93911 D9 -1.45941 0.00032 0.00000 -0.21050 -0.21089 -1.67030 D10 1.41906 0.00041 0.00000 -0.16202 -0.16203 1.25704 D11 -0.66219 -0.00003 0.00000 -0.14338 -0.14339 -0.80558 D12 3.11158 0.00030 0.00000 -0.24322 -0.24338 2.86820 D13 -1.06185 0.00037 0.00000 -0.13352 -0.13338 -1.19523 D14 3.14009 -0.00007 0.00000 -0.11488 -0.11474 3.02534 D15 0.63067 0.00026 0.00000 -0.21472 -0.21474 0.41593 D16 -0.75462 -0.00069 0.00000 -0.05767 -0.05869 -0.81331 D17 -3.10096 -0.00026 0.00000 0.11145 0.11184 -2.98912 D18 0.64811 -0.00048 0.00000 0.08214 0.08196 0.73007 D19 2.02234 -0.00014 0.00000 -0.07460 -0.07555 1.94680 D20 -0.32400 0.00029 0.00000 0.09453 0.09499 -0.22901 D21 -2.85812 0.00007 0.00000 0.06522 0.06511 -2.79301 D22 3.12621 -0.00011 0.00000 -0.04254 -0.04155 3.08466 D23 -1.06986 0.00045 0.00000 0.02925 0.02887 -1.04099 D24 1.41894 0.00010 0.00000 -0.06009 -0.06178 1.35717 D25 -1.46020 0.00000 0.00000 0.01837 0.02045 -1.43975 D26 0.62692 0.00057 0.00000 0.09016 0.09088 0.71780 D27 3.11572 0.00021 0.00000 0.00082 0.00023 3.11595 D28 1.04312 -0.00006 0.00000 0.01368 0.01540 1.05852 D29 3.13024 0.00051 0.00000 0.08547 0.08583 -3.06712 D30 -0.66415 0.00016 0.00000 -0.00387 -0.00482 -0.66897 D31 0.76020 -0.00087 0.00000 -0.12032 -0.11966 0.64054 D32 -2.02504 -0.00046 0.00000 -0.13179 -0.13171 -2.15676 D33 -0.63239 0.00005 0.00000 0.02643 0.02648 -0.60591 D34 2.86555 0.00046 0.00000 0.01496 0.01444 2.87999 D35 3.09709 -0.00015 0.00000 -0.00241 -0.00128 3.09581 D36 0.31184 0.00026 0.00000 -0.01388 -0.01332 0.29852 D37 -0.77130 0.00089 0.00000 0.05016 0.04923 -0.72207 D38 0.64356 0.00014 0.00000 0.10698 0.10623 0.74979 D39 -3.09818 0.00010 0.00000 0.01933 0.01950 -3.07868 D40 2.01433 0.00042 0.00000 0.06299 0.06260 2.07693 D41 -2.85400 -0.00034 0.00000 0.11981 0.11960 -2.73441 D42 -0.31256 -0.00037 0.00000 0.03216 0.03287 -0.27968 Item Value Threshold Converged? Maximum Force 0.003332 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.297506 0.001800 NO RMS Displacement 0.093285 0.001200 NO Predicted change in Energy=-3.561008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504531 -0.155515 -0.472493 2 6 0 1.127051 0.474160 0.707303 3 6 0 0.174338 -0.066322 1.564168 4 6 0 -0.161702 0.153958 -1.533899 5 6 0 -1.141809 -0.463276 -0.771492 6 6 0 -1.453547 0.030250 0.493242 7 1 0 2.195918 0.307059 -1.154670 8 1 0 1.305633 1.533320 0.775691 9 1 0 -1.420641 -1.475754 -1.006891 10 1 0 -1.541808 1.089329 0.637309 11 1 0 -2.182689 -0.549689 1.033862 12 1 0 1.564909 -1.229481 -0.478449 13 1 0 -0.194872 0.511708 2.392852 14 1 0 0.178370 -1.120111 1.772210 15 1 0 -0.054783 1.221026 -1.466082 16 1 0 0.101330 -0.260617 -2.492052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389568 0.000000 3 C 2.434205 1.390683 0.000000 4 C 1.999673 2.605072 3.124014 0.000000 5 C 2.680902 2.865894 2.710188 1.386669 0.000000 6 C 3.117271 2.627235 1.950953 2.406963 1.392947 7 H 1.075804 2.153449 3.408559 2.392828 3.446833 8 H 2.109428 1.076285 2.111961 3.064298 3.517121 9 H 3.253498 3.637494 3.337784 2.125707 1.076231 10 H 3.472964 2.739734 2.267102 2.737473 2.134315 11 H 4.002508 3.479840 2.463827 3.342589 2.085713 12 H 1.075678 2.121349 2.731101 2.451339 2.828297 13 H 3.397552 2.142421 1.075711 3.943154 3.443887 14 H 2.779899 2.139093 1.074136 3.559390 2.940191 15 H 2.305113 2.584210 3.300330 1.074554 2.121546 16 H 2.461431 3.439168 4.061527 1.076622 2.132320 6 7 8 9 10 6 C 0.000000 7 H 4.013830 0.000000 8 H 3.154690 2.454103 0.000000 9 H 2.125919 4.034818 4.434490 0.000000 10 H 1.072470 4.218262 2.885169 3.049217 0.000000 11 H 1.077147 4.969495 4.071114 2.367062 1.803985 12 H 3.412064 1.793432 3.045187 3.041942 4.034041 13 H 2.329074 4.282835 2.431135 4.124412 2.286879 14 H 2.371127 3.830657 3.050322 3.225945 3.021364 15 H 2.685785 2.449074 2.640796 3.057622 2.579311 16 H 3.378495 2.549146 3.917487 2.449216 3.783537 11 12 13 14 15 11 H 0.000000 12 H 4.098011 0.000000 13 H 2.631508 3.791166 0.000000 14 H 2.538728 2.645736 1.785313 0.000000 15 H 3.730032 3.099000 3.926084 4.002726 0.000000 16 H 4.210982 2.671209 4.954444 4.350700 1.808936 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 -1.008085 1.173852 0.314138 2 6 0 -1.384271 -0.031275 -0.266425 3 6 0 -0.928146 -1.256689 0.207190 4 6 0 0.895205 1.229469 -0.296669 5 6 0 1.434355 0.070909 0.241761 6 6 0 0.980367 -1.173571 -0.188898 7 1 0 -1.319333 2.115040 -0.103767 8 1 0 -1.734014 0.003546 -1.283704 9 1 0 1.946633 0.127992 1.186528 10 1 0 0.818407 -1.340720 -1.235809 11 1 0 1.413606 -2.012880 0.328896 12 1 0 -0.890293 1.208149 1.382797 13 1 0 -1.125142 -2.156379 -0.348602 14 1 0 -0.874336 -1.434918 1.265069 15 1 0 0.605272 1.227993 -1.331368 16 1 0 1.222660 2.186003 0.073374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900964 4.1313969 2.4942870 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 232.7493436533 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.000166 -0.004276 -0.026541 Ang= 3.08 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=4724664. 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) = -231.614343800 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.001696988 -0.005302757 0.010452575 2 6 0.012231047 0.007054993 -0.002351851 3 6 -0.009958543 -0.009881230 -0.000959592 4 6 -0.006052576 0.000718458 -0.003925728 5 6 0.009267870 -0.001305742 -0.004241879 6 6 -0.008445970 0.000351029 0.000691957 7 1 0.001600429 0.002881757 0.004297882 8 1 -0.000832618 0.000956852 -0.000528516 9 1 0.002104351 0.000137738 0.000519374 10 1 -0.004371493 0.001297508 -0.002906363 11 1 0.000970812 0.003539363 0.006568648 12 1 -0.004317277 -0.000054077 -0.002756241 13 1 0.007975592 0.001549285 0.002547421 14 1 0.000923199 -0.001892160 -0.002881630 15 1 -0.003012230 -0.000683578 -0.004781541 16 1 0.000220419 0.000632561 0.000255483 ------------------------------------------------------------------- Cartesian Forces: Max 0.012231047 RMS 0.004652894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011024378 RMS 0.003452592 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13720 0.00299 0.00896 0.01369 0.01540 Eigenvalues --- 0.01684 0.01877 0.02075 0.02315 0.02395 Eigenvalues --- 0.02530 0.03126 0.04478 0.04767 0.05476 Eigenvalues --- 0.05594 0.06480 0.07237 0.07495 0.07680 Eigenvalues --- 0.08238 0.08874 0.10118 0.12791 0.13716 Eigenvalues --- 0.13954 0.16690 0.28952 0.37800 0.38084 Eigenvalues --- 0.38121 0.38341 0.38431 0.38587 0.38763 Eigenvalues --- 0.38905 0.38995 0.39061 0.40683 0.43380 Eigenvalues --- 0.53787 0.562341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D17 1 0.26224 0.25095 -0.24562 -0.23730 0.20186 D3 D39 D20 D4 R13 1 0.19888 0.19721 0.19587 0.19566 -0.17764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03724 0.16961 -0.00838 -0.13720 2 R2 -0.66077 -0.00815 0.00221 0.00299 3 R3 0.00173 0.00204 -0.00230 0.00896 4 R4 0.00143 -0.00154 -0.00184 0.01369 5 R5 -0.03247 -0.15648 0.00085 0.01540 6 R6 0.00000 0.00027 -0.00071 0.01684 7 R7 0.66027 -0.00112 -0.00046 0.01877 8 R8 -0.00172 -0.00638 0.00026 0.02075 9 R9 -0.00143 -0.00226 -0.00019 0.02315 10 R10 -0.03222 0.16584 0.00133 0.02395 11 R11 -0.00143 -0.00288 0.00586 0.02530 12 R12 -0.00173 -0.00265 0.00129 0.03126 13 R13 0.02822 -0.17764 0.00207 0.04478 14 R14 0.00000 0.00055 0.00843 0.04767 15 R15 0.00143 0.00257 0.00845 0.05476 16 R16 0.00172 0.00096 -0.00016 0.05594 17 A1 0.07679 0.25095 -0.00113 0.06480 18 A2 -0.00428 -0.11912 -0.00423 0.07237 19 A3 -0.01341 -0.01484 0.00195 0.07495 20 A4 -0.01791 -0.03028 0.00466 0.07680 21 A5 0.00697 0.01507 0.00527 0.08238 22 A6 -0.01469 0.00126 -0.00300 0.08874 23 A7 -0.00201 0.00003 0.00538 0.10118 24 A8 0.01069 -0.02265 0.01361 0.12791 25 A9 -0.00843 0.02217 0.00007 0.13716 26 A10 -0.07671 -0.24562 -0.00095 0.13954 27 A11 -0.00373 0.10528 -0.00430 0.16690 28 A12 0.01930 0.04003 -0.01166 0.28952 29 A13 0.01809 0.04062 0.00208 0.37800 30 A14 -0.00919 -0.04760 0.00029 0.38084 31 A15 0.01548 0.00355 -0.00128 0.38121 32 A16 -0.06885 0.26224 0.00032 0.38341 33 A17 -0.00553 0.02468 -0.00057 0.38431 34 A18 0.01453 -0.05538 0.00087 0.38587 35 A19 0.01071 0.01092 0.00259 0.38763 36 A20 0.00488 -0.12486 0.00030 0.38905 37 A21 0.01596 -0.00866 0.00074 0.38995 38 A22 0.00195 -0.00563 -0.00039 0.39061 39 A23 -0.01044 -0.04260 0.00631 0.40683 40 A24 0.00829 0.03944 0.00830 0.43380 41 A25 0.06940 -0.23730 -0.01131 0.53787 42 A26 0.01025 -0.04597 -0.00875 0.56234 43 A27 -0.01146 0.01678 0.000001000.00000 44 A28 -0.01878 0.01555 0.000001000.00000 45 A29 -0.00183 0.14992 0.000001000.00000 46 A30 -0.01697 0.01705 0.000001000.00000 47 D1 0.06021 0.14417 0.000001000.00000 48 D2 0.06114 0.14095 0.000001000.00000 49 D3 0.05600 0.19888 0.000001000.00000 50 D4 0.05692 0.19566 0.000001000.00000 51 D5 -0.01175 -0.05797 0.000001000.00000 52 D6 -0.01082 -0.06118 0.000001000.00000 53 D7 0.00285 0.09032 0.000001000.00000 54 D8 0.03889 0.01778 0.000001000.00000 55 D9 0.08717 0.05142 0.000001000.00000 56 D10 -0.08658 -0.01472 0.000001000.00000 57 D11 -0.05055 -0.08726 0.000001000.00000 58 D12 -0.00226 -0.05363 0.000001000.00000 59 D13 -0.03659 0.00202 0.000001000.00000 60 D14 -0.00056 -0.07052 0.000001000.00000 61 D15 0.04773 -0.03688 0.000001000.00000 62 D16 0.05857 0.14990 0.000001000.00000 63 D17 0.05233 0.20186 0.000001000.00000 64 D18 -0.01285 -0.08810 0.000001000.00000 65 D19 0.06157 0.14391 0.000001000.00000 66 D20 0.05533 0.19587 0.000001000.00000 67 D21 -0.00985 -0.09409 0.000001000.00000 68 D22 -0.00908 0.10867 0.000001000.00000 69 D23 0.03456 0.00293 0.000001000.00000 70 D24 0.08422 -0.05299 0.000001000.00000 71 D25 -0.08818 0.03701 0.000001000.00000 72 D26 -0.04454 -0.06873 0.000001000.00000 73 D27 0.00513 -0.12464 0.000001000.00000 74 D28 -0.04081 0.02204 0.000001000.00000 75 D29 0.00283 -0.08370 0.000001000.00000 76 D30 0.05250 -0.13962 0.000001000.00000 77 D31 -0.05796 0.10863 0.000001000.00000 78 D32 -0.05893 0.12941 0.000001000.00000 79 D33 0.01107 -0.11835 0.000001000.00000 80 D34 0.01011 -0.09757 0.000001000.00000 81 D35 -0.05463 0.11985 0.000001000.00000 82 D36 -0.05560 0.14063 0.000001000.00000 83 D37 -0.05814 0.14700 0.000001000.00000 84 D38 0.01117 -0.07237 0.000001000.00000 85 D39 -0.04875 0.19721 0.000001000.00000 86 D40 -0.06082 0.11040 0.000001000.00000 87 D41 0.00849 -0.10896 0.000001000.00000 88 D42 -0.05143 0.16062 0.000001000.00000 RFO step: Lambda0=5.094964878D-04 Lambda=-8.34195567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06006427 RMS(Int)= 0.00235366 Iteration 2 RMS(Cart)= 0.00239913 RMS(Int)= 0.00045981 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00045979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 -0.01102 0.00000 -0.00185 -0.00164 2.62426 R2 5.89079 0.00623 0.00000 0.04638 0.04599 5.93678 R3 2.03298 -0.00046 0.00000 -0.00039 -0.00039 2.03259 R4 2.03274 -0.00017 0.00000 -0.00215 -0.00215 2.03059 R5 2.62801 0.00059 0.00000 0.00074 0.00090 2.62891 R6 2.03388 0.00077 0.00000 -0.00077 -0.00077 2.03311 R7 5.90353 0.00686 0.00000 0.04218 0.04224 5.94578 R8 2.03280 0.00006 0.00000 0.00015 0.00015 2.03295 R9 2.02982 0.00130 0.00000 0.00076 0.00076 2.03059 R10 2.62043 -0.00428 0.00000 0.00189 0.00204 2.62247 R11 2.03061 -0.00128 0.00000 -0.00155 -0.00155 2.02906 R12 2.03452 -0.00042 0.00000 -0.00114 -0.00114 2.03339 R13 2.63229 0.00738 0.00000 -0.00526 -0.00505 2.62723 R14 2.03378 -0.00079 0.00000 -0.00051 -0.00051 2.03327 R15 2.02668 0.00125 0.00000 0.00346 0.00346 2.03014 R16 2.03551 0.00073 0.00000 -0.00080 -0.00080 2.03472 A1 0.99104 0.00548 0.00000 0.03458 0.03461 1.02565 A2 2.11545 -0.00327 0.00000 -0.02179 -0.02237 2.09308 A3 2.06278 -0.00015 0.00000 -0.00296 -0.00236 2.06041 A4 2.46654 0.00037 0.00000 0.01575 0.01646 2.48300 A5 1.68552 -0.00382 0.00000 -0.03490 -0.03520 1.65033 A6 1.97111 0.00238 0.00000 0.01625 0.01618 1.98729 A7 2.13308 -0.01039 0.00000 -0.04369 -0.04232 2.09076 A8 2.04295 0.00541 0.00000 0.02518 0.02462 2.06757 A9 2.04539 0.00466 0.00000 0.02265 0.02194 2.06733 A10 0.97068 0.00859 0.00000 0.02206 0.02240 0.99308 A11 2.09549 -0.00534 0.00000 -0.01757 -0.01861 2.07688 A12 2.09214 -0.00133 0.00000 -0.01621 -0.01576 2.07638 A13 2.33112 0.00147 0.00000 0.08067 0.08171 2.41282 A14 1.83553 -0.00439 0.00000 -0.09389 -0.09390 1.74163 A15 1.95978 0.00298 0.00000 0.02463 0.02494 1.98473 A16 1.04650 -0.00166 0.00000 -0.02076 -0.02150 1.02500 A17 1.56753 0.00594 0.00000 0.08510 0.08583 1.65336 A18 2.54836 -0.00344 0.00000 -0.05454 -0.05462 2.49374 A19 2.06877 0.00068 0.00000 0.00800 0.00768 2.07645 A20 2.08356 0.00102 0.00000 -0.00046 -0.00151 2.08206 A21 1.99791 -0.00230 0.00000 -0.01913 -0.01836 1.97955 A22 2.09402 0.00189 0.00000 0.02397 0.02327 2.11730 A23 2.07329 -0.00096 0.00000 -0.01572 -0.01544 2.05786 A24 2.06454 0.00007 0.00000 -0.00701 -0.00654 2.05800 A25 1.03006 0.00161 0.00000 -0.03500 -0.03452 0.99554 A26 1.75032 0.00397 0.00000 0.00833 0.00803 1.75835 A27 2.44301 -0.00317 0.00000 -0.02353 -0.02306 2.41995 A28 2.08319 -0.00030 0.00000 0.00368 0.00306 2.08625 A29 2.00032 0.00001 0.00000 0.04603 0.04565 2.04597 A30 1.99166 -0.00133 0.00000 -0.00624 -0.00752 1.98414 D1 0.73355 -0.00101 0.00000 0.01273 0.01226 0.74580 D2 -2.02706 -0.00127 0.00000 -0.00521 -0.00555 -2.03261 D3 3.07185 0.00166 0.00000 0.04620 0.04586 3.11771 D4 0.31125 0.00140 0.00000 0.02826 0.02805 0.33929 D5 -0.64029 0.00042 0.00000 0.03496 0.03495 -0.60534 D6 2.88229 0.00016 0.00000 0.01703 0.01714 2.89942 D7 3.00172 -0.00038 0.00000 0.05913 0.05874 3.06047 D8 0.93911 0.00248 0.00000 0.05562 0.05570 0.99481 D9 -1.67030 0.00327 0.00000 0.10724 0.10701 -1.56329 D10 1.25704 -0.00109 0.00000 0.06246 0.06218 1.31921 D11 -0.80558 0.00176 0.00000 0.05895 0.05913 -0.74644 D12 2.86820 0.00255 0.00000 0.11057 0.11044 2.97864 D13 -1.19523 0.00076 0.00000 0.07126 0.07086 -1.12437 D14 3.02534 0.00362 0.00000 0.06775 0.06782 3.09316 D15 0.41593 0.00441 0.00000 0.11937 0.11913 0.53506 D16 -0.81331 0.00044 0.00000 0.03052 0.03021 -0.78310 D17 -2.98912 -0.00566 0.00000 -0.08165 -0.08139 -3.07051 D18 0.73007 0.00054 0.00000 -0.07172 -0.07166 0.65842 D19 1.94680 0.00085 0.00000 0.04897 0.04857 1.99536 D20 -0.22901 -0.00525 0.00000 -0.06320 -0.06303 -0.29204 D21 -2.79301 0.00095 0.00000 -0.05327 -0.05330 -2.84630 D22 3.08466 0.00172 0.00000 0.02312 0.02363 3.10829 D23 -1.04099 -0.00094 0.00000 -0.01834 -0.01814 -1.05913 D24 1.35717 0.00099 0.00000 0.03409 0.03370 1.39087 D25 -1.43975 0.00030 0.00000 -0.02587 -0.02524 -1.46499 D26 0.71780 -0.00237 0.00000 -0.06733 -0.06701 0.65079 D27 3.11595 -0.00044 0.00000 -0.01490 -0.01517 3.10078 D28 1.05852 0.00085 0.00000 -0.01558 -0.01510 1.04342 D29 -3.06712 -0.00181 0.00000 -0.05704 -0.05688 -3.12400 D30 -0.66897 0.00012 0.00000 -0.00461 -0.00503 -0.67400 D31 0.64054 0.00712 0.00000 0.08934 0.09004 0.73058 D32 -2.15676 0.00386 0.00000 0.08681 0.08727 -2.06949 D33 -0.60591 0.00069 0.00000 -0.00642 -0.00637 -0.61228 D34 2.87999 -0.00257 0.00000 -0.00895 -0.00914 2.87084 D35 3.09581 0.00257 0.00000 0.02187 0.02240 3.11821 D36 0.29852 -0.00069 0.00000 0.01935 0.01963 0.31815 D37 -0.72207 -0.00731 0.00000 -0.04748 -0.04796 -0.77002 D38 0.74979 -0.00085 0.00000 -0.06077 -0.06119 0.68860 D39 -3.07868 -0.00368 0.00000 -0.00037 0.00015 -3.07853 D40 2.07693 -0.00427 0.00000 -0.04671 -0.04691 2.03002 D41 -2.73441 0.00219 0.00000 -0.05999 -0.06014 -2.79455 D42 -0.27968 -0.00064 0.00000 0.00041 0.00119 -0.27849 Item Value Threshold Converged? Maximum Force 0.011024 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.191160 0.001800 NO RMS Displacement 0.060110 0.001200 NO Predicted change in Energy=-4.609968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491149 -0.135986 -0.458752 2 6 0 1.146755 0.489859 0.732130 3 6 0 0.194443 -0.087245 1.566022 4 6 0 -0.168651 0.151124 -1.550222 5 6 0 -1.126193 -0.467181 -0.758604 6 6 0 -1.503709 0.066645 0.468330 7 1 0 2.210954 0.319373 -1.115598 8 1 0 1.349141 1.541416 0.835962 9 1 0 -1.336742 -1.506269 -0.942068 10 1 0 -1.609471 1.130599 0.572922 11 1 0 -2.208113 -0.497779 1.055340 12 1 0 1.501270 -1.210258 -0.480546 13 1 0 -0.111122 0.440481 2.452285 14 1 0 0.174114 -1.156447 1.671052 15 1 0 -0.118341 1.223594 -1.563456 16 1 0 0.114743 -0.301882 -2.484190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388700 0.000000 3 C 2.404898 1.391160 0.000000 4 C 2.007156 2.655968 3.146369 0.000000 5 C 2.655199 2.881755 2.700430 1.387749 0.000000 6 C 3.141611 2.696973 2.027888 2.421585 1.390273 7 H 1.075601 2.139084 3.379754 2.424814 3.447124 8 H 2.123706 1.075878 2.125760 3.151266 3.564321 9 H 3.179346 3.599337 3.263231 2.116894 1.075962 10 H 3.504630 2.834198 2.392383 2.746466 2.135280 11 H 4.013466 3.512127 2.490303 3.371859 2.112316 12 H 1.074541 2.118175 2.675331 2.405454 2.744640 13 H 3.372495 2.131579 1.075791 4.013366 3.487697 14 H 2.704068 2.130241 1.074540 3.493399 2.840619 15 H 2.378925 2.721865 3.407311 1.073731 2.126563 16 H 2.454469 3.469383 4.056678 1.076021 2.131875 6 7 8 9 10 6 C 0.000000 7 H 4.046161 0.000000 8 H 3.232469 2.458596 0.000000 9 H 2.119236 3.993648 4.434382 0.000000 10 H 1.074301 4.254977 2.998556 3.053302 0.000000 11 H 1.076726 4.990877 4.106154 2.401246 1.800754 12 H 3.400111 1.801863 3.054186 2.890491 4.033128 13 H 2.452576 4.258696 2.440682 4.100441 2.500664 14 H 2.399497 3.753954 3.058844 3.038661 3.101233 15 H 2.717707 2.538465 2.830498 3.053322 2.606958 16 H 3.387119 2.579360 3.993106 2.436288 3.790891 11 12 13 14 15 11 H 0.000000 12 H 4.077511 0.000000 13 H 2.688709 3.731789 0.000000 14 H 2.547146 2.528559 1.800517 0.000000 15 H 3.766745 3.117607 4.091393 4.026433 0.000000 16 H 4.238196 2.600422 4.997090 4.242622 1.796985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954781 1.202098 0.292034 2 6 0 -1.414164 0.024790 -0.283640 3 6 0 -1.000979 -1.201479 0.227112 4 6 0 0.968215 1.198858 -0.283076 5 6 0 1.414875 0.004573 0.264668 6 6 0 0.976546 -1.221931 -0.221558 7 1 0 -1.255368 2.151288 -0.114908 8 1 0 -1.791831 0.059637 -1.290450 9 1 0 1.841008 0.031738 1.252275 10 1 0 0.850607 -1.357667 -1.279782 11 1 0 1.318627 -2.105396 0.290114 12 1 0 -0.793806 1.215914 1.354360 13 1 0 -1.311333 -2.104256 -0.268873 14 1 0 -0.885036 -1.310175 1.289834 15 1 0 0.776863 1.247586 -1.338495 16 1 0 1.311993 2.129870 0.132684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917731 4.0324925 2.4704569 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 231.7416267411 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.000494 0.003683 0.022020 Ang= -2.56 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=4724636. 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) = -231.618677086 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000586848 -0.000314503 -0.002110490 2 6 -0.002849736 -0.000486934 0.002375204 3 6 0.000685062 0.000751205 -0.000007154 4 6 0.001643366 0.001314156 -0.000285632 5 6 -0.001847345 -0.001378839 0.001359203 6 6 -0.002378744 -0.000741481 -0.003542011 7 1 0.001072308 0.000536925 0.001307417 8 1 -0.000110382 -0.000156117 -0.000049906 9 1 0.000918166 -0.000348999 0.000539826 10 1 0.001791541 0.000082215 -0.000144614 11 1 0.000943437 0.001182667 0.002242139 12 1 -0.000058966 0.000055877 -0.001424255 13 1 0.000724817 -0.000193167 0.000521147 14 1 -0.000485706 0.000097750 -0.000972502 15 1 -0.000450688 0.000521558 -0.000095811 16 1 -0.000183979 -0.000922313 0.000287438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542011 RMS 0.001215040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309475 RMS 0.000569704 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14172 0.00486 0.00872 0.01355 0.01523 Eigenvalues --- 0.01697 0.01880 0.02093 0.02240 0.02372 Eigenvalues --- 0.02544 0.03177 0.04462 0.04849 0.05400 Eigenvalues --- 0.05614 0.06486 0.07249 0.07539 0.07806 Eigenvalues --- 0.08300 0.08988 0.10142 0.13374 0.13726 Eigenvalues --- 0.13975 0.16733 0.28977 0.37828 0.38088 Eigenvalues --- 0.38132 0.38343 0.38435 0.38588 0.38771 Eigenvalues --- 0.38911 0.39001 0.39063 0.40887 0.43894 Eigenvalues --- 0.54109 0.563171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D39 1 0.26189 0.25455 -0.24179 -0.23279 0.20356 D3 D17 D4 D20 R13 1 0.19659 0.19402 0.19177 0.18971 -0.17541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03400 0.17448 0.00107 -0.14172 2 R2 -0.65897 -0.00291 0.00319 0.00486 3 R3 0.00172 0.00209 -0.00088 0.00872 4 R4 0.00143 -0.00155 -0.00037 0.01355 5 R5 -0.03240 -0.15962 0.00013 0.01523 6 R6 0.00000 0.00008 -0.00044 0.01697 7 R7 0.65923 0.00795 -0.00002 0.01880 8 R8 -0.00172 -0.00626 0.00010 0.02093 9 R9 -0.00143 -0.00221 -0.00117 0.02240 10 R10 -0.03269 0.16608 -0.00021 0.02372 11 R11 -0.00143 -0.00213 -0.00091 0.02544 12 R12 -0.00172 -0.00233 -0.00036 0.03177 13 R13 0.03127 -0.17541 0.00021 0.04462 14 R14 0.00000 0.00056 0.00059 0.04849 15 R15 0.00143 0.00258 0.00092 0.05400 16 R16 0.00172 0.00109 -0.00023 0.05614 17 A1 0.07402 0.25455 -0.00003 0.06486 18 A2 -0.00448 -0.12415 -0.00020 0.07249 19 A3 -0.01251 -0.01090 0.00019 0.07539 20 A4 -0.01859 -0.02811 0.00042 0.07806 21 A5 0.00893 0.01189 0.00011 0.08300 22 A6 -0.01578 -0.00023 0.00042 0.08988 23 A7 -0.00075 0.00040 -0.00025 0.10142 24 A8 0.00915 -0.02231 -0.00111 0.13374 25 A9 -0.00824 0.02201 -0.00007 0.13726 26 A10 -0.07425 -0.24179 0.00039 0.13975 27 A11 0.00075 0.11796 0.00046 0.16733 28 A12 0.01581 0.02438 0.00015 0.28977 29 A13 0.01772 0.03254 -0.00044 0.37828 30 A14 -0.01012 -0.04268 -0.00019 0.38088 31 A15 0.01574 0.00770 0.00037 0.38132 32 A16 -0.07246 0.26189 -0.00014 0.38343 33 A17 -0.00711 0.03732 0.00027 0.38435 34 A18 0.01614 -0.06683 -0.00007 0.38588 35 A19 0.01363 -0.00081 -0.00024 0.38771 36 A20 0.00391 -0.11802 0.00002 0.38911 37 A21 0.01556 -0.00904 -0.00007 0.39001 38 A22 0.00077 -0.00396 0.00038 0.39063 39 A23 -0.00878 -0.04517 -0.00055 0.40887 40 A24 0.00791 0.04064 -0.00269 0.43894 41 A25 0.07286 -0.23279 0.00124 0.54109 42 A26 0.00950 -0.04792 0.00073 0.56317 43 A27 -0.01472 0.02467 0.000001000.00000 44 A28 -0.01787 0.00945 0.000001000.00000 45 A29 -0.00086 0.14000 0.000001000.00000 46 A30 -0.01573 0.01129 0.000001000.00000 47 D1 0.06182 0.14426 0.000001000.00000 48 D2 0.06304 0.13943 0.000001000.00000 49 D3 0.05590 0.19659 0.000001000.00000 50 D4 0.05712 0.19177 0.000001000.00000 51 D5 -0.00997 -0.05335 0.000001000.00000 52 D6 -0.00875 -0.05818 0.000001000.00000 53 D7 0.00156 0.09214 0.000001000.00000 54 D8 0.03880 0.01916 0.000001000.00000 55 D9 0.08720 0.05189 0.000001000.00000 56 D10 -0.08755 -0.01747 0.000001000.00000 57 D11 -0.05031 -0.09045 0.000001000.00000 58 D12 -0.00192 -0.05772 0.000001000.00000 59 D13 -0.03861 0.00483 0.000001000.00000 60 D14 -0.00137 -0.06816 0.000001000.00000 61 D15 0.04703 -0.03543 0.000001000.00000 62 D16 0.06191 0.14779 0.000001000.00000 63 D17 0.05324 0.19402 0.000001000.00000 64 D18 -0.01108 -0.08333 0.000001000.00000 65 D19 0.06427 0.14348 0.000001000.00000 66 D20 0.05560 0.18971 0.000001000.00000 67 D21 -0.00872 -0.08763 0.000001000.00000 68 D22 -0.00327 0.10596 0.000001000.00000 69 D23 0.03746 0.00926 0.000001000.00000 70 D24 0.08709 -0.04662 0.000001000.00000 71 D25 -0.08818 0.02497 0.000001000.00000 72 D26 -0.04745 -0.07172 0.000001000.00000 73 D27 0.00218 -0.12761 0.000001000.00000 74 D28 -0.04038 0.01145 0.000001000.00000 75 D29 0.00035 -0.08524 0.000001000.00000 76 D30 0.04998 -0.14113 0.000001000.00000 77 D31 -0.05998 0.12052 0.000001000.00000 78 D32 -0.06113 0.14087 0.000001000.00000 79 D33 0.01138 -0.11690 0.000001000.00000 80 D34 0.01023 -0.09656 0.000001000.00000 81 D35 -0.05455 0.12094 0.000001000.00000 82 D36 -0.05570 0.14129 0.000001000.00000 83 D37 -0.06095 0.15122 0.000001000.00000 84 D38 0.01158 -0.07017 0.000001000.00000 85 D39 -0.05140 0.20356 0.000001000.00000 86 D40 -0.06294 0.11471 0.000001000.00000 87 D41 0.00958 -0.10668 0.000001000.00000 88 D42 -0.05339 0.16705 0.000001000.00000 RFO step: Lambda0=8.084279017D-06 Lambda=-1.78420108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06576247 RMS(Int)= 0.00227814 Iteration 2 RMS(Cart)= 0.00241490 RMS(Int)= 0.00066876 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00066874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62426 0.00231 0.00000 0.00328 0.00421 2.62848 R2 5.93678 -0.00006 0.00000 0.01315 0.01289 5.94967 R3 2.03259 0.00015 0.00000 0.00110 0.00110 2.03369 R4 2.03059 -0.00003 0.00000 -0.00035 -0.00035 2.03024 R5 2.62891 -0.00119 0.00000 -0.00623 -0.00538 2.62353 R6 2.03311 -0.00018 0.00000 -0.00014 -0.00014 2.03297 R7 5.94578 -0.00043 0.00000 -0.00878 -0.01010 5.93567 R8 2.03295 0.00013 0.00000 0.00119 0.00119 2.03414 R9 2.03059 -0.00018 0.00000 -0.00085 -0.00085 2.02974 R10 2.62247 0.00113 0.00000 0.00436 0.00522 2.62768 R11 2.02906 0.00050 0.00000 0.00213 0.00213 2.03118 R12 2.03339 0.00009 0.00000 0.00002 0.00002 2.03340 R13 2.62723 -0.00106 0.00000 -0.00319 -0.00227 2.62497 R14 2.03327 0.00007 0.00000 -0.00039 -0.00039 2.03289 R15 2.03014 -0.00011 0.00000 -0.00108 -0.00108 2.02905 R16 2.03472 -0.00001 0.00000 -0.00177 -0.00177 2.03294 A1 1.02565 -0.00079 0.00000 -0.03352 -0.03300 0.99265 A2 2.09308 0.00065 0.00000 -0.01284 -0.01441 2.07866 A3 2.06041 0.00001 0.00000 0.01868 0.01920 2.07962 A4 2.48300 0.00051 0.00000 -0.02544 -0.02663 2.45637 A5 1.65033 0.00032 0.00000 0.05603 0.05610 1.70643 A6 1.98729 -0.00063 0.00000 -0.00772 -0.00724 1.98006 A7 2.09076 0.00072 0.00000 0.02502 0.02618 2.11694 A8 2.06757 -0.00024 0.00000 -0.00901 -0.00981 2.05776 A9 2.06733 -0.00036 0.00000 -0.00846 -0.00896 2.05837 A10 0.99308 -0.00013 0.00000 0.01766 0.01750 1.01057 A11 2.07688 0.00016 0.00000 -0.00401 -0.00460 2.07228 A12 2.07638 -0.00025 0.00000 -0.00419 -0.00405 2.07233 A13 2.41282 0.00067 0.00000 0.05443 0.05496 2.46779 A14 1.74163 -0.00069 0.00000 -0.05042 -0.05050 1.69114 A15 1.98473 0.00013 0.00000 -0.00052 -0.00029 1.98444 A16 1.02500 -0.00024 0.00000 -0.02174 -0.02240 1.00260 A17 1.65336 0.00031 0.00000 0.05045 0.05062 1.70398 A18 2.49374 -0.00041 0.00000 -0.05808 -0.05777 2.43597 A19 2.07645 0.00006 0.00000 -0.00255 -0.00222 2.07423 A20 2.08206 -0.00019 0.00000 -0.00571 -0.00712 2.07494 A21 1.97955 0.00023 0.00000 0.01406 0.01476 1.99431 A22 2.11730 -0.00044 0.00000 -0.02601 -0.02438 2.09292 A23 2.05786 0.00023 0.00000 0.00972 0.00895 2.06681 A24 2.05800 0.00007 0.00000 0.00863 0.00761 2.06561 A25 0.99554 0.00008 0.00000 0.02109 0.02149 1.01702 A26 1.75835 -0.00088 0.00000 -0.09065 -0.09085 1.66750 A27 2.41995 0.00000 0.00000 0.04315 0.04144 2.46139 A28 2.08625 0.00017 0.00000 -0.01207 -0.01229 2.07395 A29 2.04597 0.00010 0.00000 0.03470 0.03234 2.07831 A30 1.98414 0.00042 0.00000 0.01120 0.01122 1.99536 D1 0.74580 0.00011 0.00000 0.02146 0.02201 0.76782 D2 -2.03261 -0.00019 0.00000 0.00041 0.00059 -2.03202 D3 3.11771 0.00038 0.00000 -0.01192 -0.01079 3.10692 D4 0.33929 0.00007 0.00000 -0.03296 -0.03221 0.30708 D5 -0.60534 0.00023 0.00000 -0.01771 -0.01756 -0.62290 D6 2.89942 -0.00007 0.00000 -0.03875 -0.03898 2.86045 D7 3.06047 0.00095 0.00000 0.10659 0.10670 -3.11602 D8 0.99481 0.00020 0.00000 0.06639 0.06683 1.06164 D9 -1.56329 0.00120 0.00000 0.16159 0.16279 -1.40050 D10 1.31921 0.00102 0.00000 0.15863 0.15763 1.47685 D11 -0.74644 0.00027 0.00000 0.11843 0.11777 -0.62867 D12 2.97864 0.00127 0.00000 0.21363 0.21372 -3.09082 D13 -1.12437 0.00097 0.00000 0.10101 0.10047 -1.02390 D14 3.09316 0.00022 0.00000 0.06081 0.06060 -3.12942 D15 0.53506 0.00122 0.00000 0.15600 0.15656 0.69161 D16 -0.78310 0.00011 0.00000 0.02121 0.02125 -0.76186 D17 -3.07051 -0.00061 0.00000 -0.04888 -0.04897 -3.11947 D18 0.65842 -0.00074 0.00000 -0.03275 -0.03280 0.62562 D19 1.99536 0.00044 0.00000 0.04214 0.04250 2.03787 D20 -0.29204 -0.00028 0.00000 -0.02796 -0.02771 -0.31975 D21 -2.84630 -0.00041 0.00000 -0.01182 -0.01155 -2.85785 D22 3.10829 -0.00006 0.00000 0.03794 0.03800 -3.13690 D23 -1.05913 -0.00013 0.00000 0.00747 0.00736 -1.05177 D24 1.39087 0.00039 0.00000 0.05047 0.04986 1.44073 D25 -1.46499 -0.00028 0.00000 0.02267 0.02309 -1.44190 D26 0.65079 -0.00035 0.00000 -0.00780 -0.00755 0.64323 D27 3.10078 0.00017 0.00000 0.03520 0.03494 3.13573 D28 1.04342 -0.00023 0.00000 0.01307 0.01332 1.05673 D29 -3.12400 -0.00030 0.00000 -0.01740 -0.01733 -3.14132 D30 -0.67400 0.00022 0.00000 0.02560 0.02517 -0.64883 D31 0.73058 -0.00009 0.00000 0.03412 0.03395 0.76452 D32 -2.06949 0.00035 0.00000 0.05748 0.05694 -2.01255 D33 -0.61228 -0.00030 0.00000 -0.02140 -0.02137 -0.63365 D34 2.87084 0.00014 0.00000 0.00195 0.00162 2.87247 D35 3.11821 -0.00056 0.00000 -0.03667 -0.03620 3.08201 D36 0.31815 -0.00012 0.00000 -0.01332 -0.01321 0.30494 D37 -0.77002 0.00024 0.00000 0.01399 0.01356 -0.75647 D38 0.68860 -0.00102 0.00000 -0.08657 -0.08661 0.60199 D39 -3.07853 0.00028 0.00000 -0.02570 -0.02699 -3.10552 D40 2.03002 -0.00016 0.00000 -0.00916 -0.00916 2.02086 D41 -2.79455 -0.00143 0.00000 -0.10972 -0.10932 -2.90387 D42 -0.27849 -0.00013 0.00000 -0.04885 -0.04971 -0.32820 Item Value Threshold Converged? Maximum Force 0.002309 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.222469 0.001800 NO RMS Displacement 0.066319 0.001200 NO Predicted change in Energy=-1.100509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507024 -0.089434 -0.465602 2 6 0 1.121334 0.475581 0.745465 3 6 0 0.166713 -0.129310 1.551829 4 6 0 -0.188039 0.113477 -1.559640 5 6 0 -1.140376 -0.485476 -0.742432 6 6 0 -1.495430 0.111842 0.460343 7 1 0 2.226494 0.425866 -1.077972 8 1 0 1.322130 1.521152 0.899790 9 1 0 -1.335204 -1.535939 -0.868233 10 1 0 -1.513711 1.183725 0.520569 11 1 0 -2.208826 -0.380053 1.097856 12 1 0 1.561527 -1.159058 -0.550317 13 1 0 -0.115954 0.354398 2.470960 14 1 0 0.137418 -1.201845 1.601652 15 1 0 -0.160056 1.186085 -1.623222 16 1 0 0.115182 -0.390968 -2.460436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390929 0.000000 3 C 2.422406 1.388314 0.000000 4 C 2.027642 2.675647 3.141024 0.000000 5 C 2.691136 2.872769 2.664389 1.390510 0.000000 6 C 3.148431 2.657265 2.003052 2.406160 1.389072 7 H 1.076182 2.132786 3.386262 2.481847 3.504133 8 H 2.119544 1.075804 2.117586 3.211068 3.575945 9 H 3.214459 3.561575 3.176643 2.124760 1.075758 10 H 3.423202 2.737793 2.368836 2.688886 2.126214 11 H 4.041832 3.456336 2.431491 3.374824 2.130578 12 H 1.074357 2.131870 2.724867 2.387270 2.791218 13 H 3.384441 2.126711 1.076419 4.038437 3.475733 14 H 2.717870 2.124830 1.074091 3.439442 2.764176 15 H 2.397121 2.785221 3.452244 1.074856 2.128600 16 H 2.451022 3.470022 4.021118 1.076030 2.129999 6 7 8 9 10 6 C 0.000000 7 H 4.039523 0.000000 8 H 3.180867 2.434968 0.000000 9 H 2.122727 4.071654 4.419631 0.000000 10 H 1.073729 4.137489 2.880913 3.058956 0.000000 11 H 1.075787 5.005577 4.015154 2.442293 1.806059 12 H 3.461446 1.797940 3.056738 2.938394 4.011548 13 H 2.450382 4.252892 2.428575 4.026184 2.538805 14 H 2.386326 3.767502 3.051371 2.894921 3.096112 15 H 2.697863 2.563367 2.945290 3.059477 2.535395 16 H 3.373105 2.652558 4.050190 2.439199 3.744241 11 12 13 14 15 11 H 0.000000 12 H 4.187945 0.000000 13 H 2.608629 3.772613 0.000000 14 H 2.536535 2.580870 1.800496 0.000000 15 H 3.748935 3.100753 4.178035 4.023744 0.000000 16 H 4.250009 2.516034 4.992761 4.142291 1.806593 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 -1.020315 1.184325 0.246154 2 6 0 -1.404243 -0.048024 -0.272111 3 6 0 -0.926798 -1.236208 0.264249 4 6 0 0.944666 1.233106 -0.251641 5 6 0 1.413705 0.036886 0.279940 6 6 0 1.003467 -1.172286 -0.266986 7 1 0 -1.386511 2.083981 -0.217190 8 1 0 -1.807437 -0.071268 -1.269231 9 1 0 1.797846 0.038903 1.284772 10 1 0 0.829776 -1.229566 -1.325024 11 1 0 1.348096 -2.090135 0.175847 12 1 0 -0.864847 1.281410 1.304760 13 1 0 -1.234743 -2.166057 -0.182099 14 1 0 -0.769766 -1.297628 1.325022 15 1 0 0.795841 1.305576 -1.313674 16 1 0 1.228858 2.157980 0.219194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868444 4.0510092 2.4764925 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 231.9023127443 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.000511 -0.000050 -0.018391 Ang= 2.11 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=4724663. 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) = -231.619125766 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 -0.001259584 -0.000774340 0.004888601 2 6 0.005729334 0.001102157 -0.003201082 3 6 -0.000821598 -0.001880802 0.000127442 4 6 -0.002255311 -0.001621266 -0.000478737 5 6 0.003495937 0.001597214 -0.002915837 6 6 0.001045509 -0.000789536 0.003625199 7 1 -0.001202281 0.000905038 -0.000283476 8 1 -0.000160966 0.000346857 -0.000224031 9 1 -0.000291316 0.000225671 -0.000229772 10 1 -0.002207574 0.000190342 -0.000545665 11 1 -0.000980959 0.000824928 -0.000335535 12 1 -0.000348616 -0.000049162 0.000719808 13 1 -0.000349540 0.000041793 -0.000377754 14 1 -0.000194390 -0.000301991 0.000098244 15 1 0.000279308 -0.000763257 -0.000298858 16 1 -0.000477951 0.000946354 -0.000568547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729334 RMS 0.001668425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382546 RMS 0.000983881 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14376 0.00727 0.00949 0.01438 0.01503 Eigenvalues --- 0.01682 0.01886 0.02043 0.02231 0.02370 Eigenvalues --- 0.02738 0.03530 0.04768 0.04865 0.05494 Eigenvalues --- 0.05690 0.06537 0.07269 0.07534 0.07915 Eigenvalues --- 0.08369 0.09162 0.10133 0.13743 0.14033 Eigenvalues --- 0.14538 0.16775 0.28994 0.37841 0.38093 Eigenvalues --- 0.38143 0.38348 0.38439 0.38589 0.38780 Eigenvalues --- 0.38919 0.39003 0.39072 0.40974 0.44357 Eigenvalues --- 0.54323 0.572671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D39 1 0.26136 0.25876 -0.24180 -0.23513 0.20642 D17 D4 D20 D3 R13 1 0.19904 0.19015 0.18433 0.18359 -0.17336 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03258 0.17162 -0.00282 -0.14376 2 R2 -0.65932 -0.00161 -0.00051 0.00727 3 R3 0.00172 0.00216 -0.00065 0.00949 4 R4 0.00143 -0.00156 0.00018 0.01438 5 R5 -0.03250 -0.16612 -0.00032 0.01503 6 R6 0.00000 -0.00011 0.00023 0.01682 7 R7 0.65857 0.01687 0.00025 0.01886 8 R8 -0.00172 -0.00664 -0.00025 0.02043 9 R9 -0.00143 -0.00253 0.00067 0.02231 10 R10 -0.03260 0.16167 -0.00024 0.02370 11 R11 -0.00143 -0.00191 -0.00055 0.02738 12 R12 -0.00172 -0.00199 0.00114 0.03530 13 R13 0.03280 -0.17336 -0.00101 0.04768 14 R14 0.00000 0.00062 0.00027 0.04865 15 R15 0.00142 0.00261 -0.00058 0.05494 16 R16 0.00172 0.00097 -0.00026 0.05690 17 A1 0.07259 0.25876 -0.00047 0.06537 18 A2 -0.00228 -0.12232 -0.00013 0.07269 19 A3 -0.01478 -0.01702 -0.00008 0.07534 20 A4 -0.01604 -0.02579 -0.00083 0.07915 21 A5 0.00845 0.00580 0.00071 0.08369 22 A6 -0.01536 0.00304 0.00007 0.09162 23 A7 0.00019 -0.01044 0.00076 0.10133 24 A8 0.00794 -0.01810 -0.00040 0.13743 25 A9 -0.00816 0.02508 0.00035 0.14033 26 A10 -0.07288 -0.24180 0.00408 0.14538 27 A11 0.00339 0.12857 -0.00071 0.16775 28 A12 0.01469 0.01948 -0.00113 0.28994 29 A13 0.01618 0.02020 0.00073 0.37841 30 A14 -0.00887 -0.03710 0.00021 0.38093 31 A15 0.01565 0.01055 -0.00069 0.38143 32 A16 -0.07383 0.26136 0.00024 0.38348 33 A17 -0.00933 0.04061 -0.00043 0.38439 34 A18 0.01752 -0.05976 0.00013 0.38589 35 A19 0.01438 -0.01010 0.00056 0.38780 36 A20 0.00170 -0.10418 -0.00014 0.38919 37 A21 0.01571 -0.01490 0.00015 0.39003 38 A22 0.00012 -0.00522 -0.00055 0.39072 39 A23 -0.00886 -0.04625 0.00130 0.40974 40 A24 0.00871 0.04274 0.00510 0.44357 41 A25 0.07324 -0.23513 -0.00305 0.54323 42 A26 0.00857 -0.04005 -0.00360 0.57267 43 A27 -0.01748 0.03147 0.000001000.00000 44 A28 -0.01289 -0.00839 0.000001000.00000 45 A29 -0.00287 0.14608 0.000001000.00000 46 A30 -0.01581 -0.00003 0.000001000.00000 47 D1 0.06132 0.13230 0.000001000.00000 48 D2 0.06295 0.13886 0.000001000.00000 49 D3 0.05328 0.18359 0.000001000.00000 50 D4 0.05491 0.19015 0.000001000.00000 51 D5 -0.01139 -0.06616 0.000001000.00000 52 D6 -0.00976 -0.05960 0.000001000.00000 53 D7 0.00032 0.08263 0.000001000.00000 54 D8 0.04005 0.00664 0.000001000.00000 55 D9 0.08823 0.03729 0.000001000.00000 56 D10 -0.08783 -0.02600 0.000001000.00000 57 D11 -0.04810 -0.10199 0.000001000.00000 58 D12 0.00008 -0.07135 0.000001000.00000 59 D13 -0.03909 0.00181 0.000001000.00000 60 D14 0.00064 -0.07418 0.000001000.00000 61 D15 0.04883 -0.04353 0.000001000.00000 62 D16 0.06124 0.14390 0.000001000.00000 63 D17 0.05387 0.19904 0.000001000.00000 64 D18 -0.01080 -0.08390 0.000001000.00000 65 D19 0.06264 0.12920 0.000001000.00000 66 D20 0.05528 0.18433 0.000001000.00000 67 D21 -0.00939 -0.09860 0.000001000.00000 68 D22 0.00082 0.10238 0.000001000.00000 69 D23 0.03954 0.00945 0.000001000.00000 70 D24 0.08763 -0.04517 0.000001000.00000 71 D25 -0.08750 0.02148 0.000001000.00000 72 D26 -0.04877 -0.07145 0.000001000.00000 73 D27 -0.00068 -0.12607 0.000001000.00000 74 D28 -0.03856 0.00183 0.000001000.00000 75 D29 0.00016 -0.09110 0.000001000.00000 76 D30 0.04825 -0.14572 0.000001000.00000 77 D31 -0.06243 0.12340 0.000001000.00000 78 D32 -0.06414 0.14101 0.000001000.00000 79 D33 0.01049 -0.11467 0.000001000.00000 80 D34 0.00878 -0.09705 0.000001000.00000 81 D35 -0.05393 0.13133 0.000001000.00000 82 D36 -0.05564 0.14894 0.000001000.00000 83 D37 -0.06155 0.15677 0.000001000.00000 84 D38 0.01084 -0.05539 0.000001000.00000 85 D39 -0.05425 0.20642 0.000001000.00000 86 D40 -0.06346 0.12084 0.000001000.00000 87 D41 0.00893 -0.09132 0.000001000.00000 88 D42 -0.05616 0.17049 0.000001000.00000 RFO step: Lambda0=5.538421323D-05 Lambda=-4.49076049D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01496367 RMS(Int)= 0.00014312 Iteration 2 RMS(Cart)= 0.00013940 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62848 -0.00538 0.00000 -0.00427 -0.00424 2.62424 R2 5.94967 0.00052 0.00000 -0.00368 -0.00368 5.94600 R3 2.03369 -0.00021 0.00000 -0.00031 -0.00031 2.03338 R4 2.03024 -0.00003 0.00000 -0.00032 -0.00032 2.02992 R5 2.62353 0.00147 0.00000 0.00210 0.00215 2.62568 R6 2.03297 0.00027 0.00000 0.00002 0.00002 2.03300 R7 5.93567 0.00135 0.00000 0.01002 0.00995 5.94562 R8 2.03414 -0.00021 0.00000 -0.00081 -0.00081 2.03332 R9 2.02974 0.00031 0.00000 0.00019 0.00019 2.02993 R10 2.62768 -0.00184 0.00000 -0.00264 -0.00258 2.62510 R11 2.03118 -0.00074 0.00000 -0.00111 -0.00111 2.03007 R12 2.03340 -0.00010 0.00000 -0.00008 -0.00008 2.03333 R13 2.62497 0.00309 0.00000 0.00115 0.00119 2.62615 R14 2.03289 -0.00014 0.00000 0.00020 0.00020 2.03309 R15 2.02905 0.00020 0.00000 0.00117 0.00117 2.03023 R16 2.03294 0.00007 0.00000 0.00041 0.00041 2.03336 A1 0.99265 0.00153 0.00000 0.01646 0.01656 1.00921 A2 2.07866 -0.00129 0.00000 0.00043 0.00051 2.07918 A3 2.07962 0.00007 0.00000 -0.00413 -0.00412 2.07550 A4 2.45637 -0.00082 0.00000 -0.00662 -0.00681 2.44956 A5 1.70643 -0.00065 0.00000 -0.00946 -0.00946 1.69697 A6 1.98006 0.00112 0.00000 0.00515 0.00506 1.98512 A7 2.11694 -0.00220 0.00000 -0.01437 -0.01440 2.10254 A8 2.05776 0.00097 0.00000 0.00544 0.00535 2.06311 A9 2.05837 0.00099 0.00000 0.00362 0.00358 2.06195 A10 1.01057 0.00152 0.00000 -0.00174 -0.00167 1.00890 A11 2.07228 -0.00117 0.00000 0.00377 0.00376 2.07604 A12 2.07233 0.00053 0.00000 0.00433 0.00428 2.07660 A13 2.46779 -0.00053 0.00000 -0.01444 -0.01443 2.45336 A14 1.69114 -0.00020 0.00000 0.00082 0.00073 1.69187 A15 1.98444 0.00037 0.00000 0.00367 0.00353 1.98796 A16 1.00260 -0.00022 0.00000 0.00626 0.00622 1.00881 A17 1.70398 0.00034 0.00000 -0.00674 -0.00674 1.69724 A18 2.43597 0.00032 0.00000 0.01457 0.01458 2.45055 A19 2.07423 -0.00012 0.00000 0.00065 0.00067 2.07491 A20 2.07494 0.00052 0.00000 0.00341 0.00329 2.07823 A21 1.99431 -0.00060 0.00000 -0.00883 -0.00879 1.98552 A22 2.09292 0.00097 0.00000 0.00973 0.00985 2.10276 A23 2.06681 -0.00044 0.00000 -0.00430 -0.00436 2.06245 A24 2.06561 -0.00022 0.00000 -0.00314 -0.00322 2.06239 A25 1.01702 0.00021 0.00000 -0.00863 -0.00855 1.00847 A26 1.66750 0.00113 0.00000 0.02345 0.02342 1.69092 A27 2.46139 0.00008 0.00000 -0.00632 -0.00637 2.45502 A28 2.07395 -0.00044 0.00000 0.00064 0.00067 2.07462 A29 2.07831 0.00043 0.00000 0.00093 0.00082 2.07913 A30 1.99536 -0.00089 0.00000 -0.00867 -0.00869 1.98668 D1 0.76782 -0.00046 0.00000 -0.00487 -0.00483 0.76299 D2 -2.03202 0.00010 0.00000 0.01179 0.01182 -2.02020 D3 3.10692 -0.00075 0.00000 -0.01063 -0.01058 3.09634 D4 0.30708 -0.00018 0.00000 0.00603 0.00607 0.31315 D5 -0.62290 -0.00057 0.00000 -0.00629 -0.00624 -0.62914 D6 2.86045 0.00000 0.00000 0.01037 0.01041 2.87085 D7 -3.11602 -0.00108 0.00000 -0.02131 -0.02134 -3.13737 D8 1.06164 0.00025 0.00000 -0.00877 -0.00874 1.05290 D9 -1.40050 -0.00017 0.00000 -0.02698 -0.02694 -1.42745 D10 1.47685 -0.00112 0.00000 -0.04438 -0.04440 1.43245 D11 -0.62867 0.00021 0.00000 -0.03184 -0.03180 -0.66047 D12 -3.09082 -0.00021 0.00000 -0.05005 -0.05000 -3.14082 D13 -1.02390 -0.00089 0.00000 -0.02353 -0.02361 -1.04751 D14 -3.12942 0.00044 0.00000 -0.01098 -0.01101 -3.14043 D15 0.69161 0.00002 0.00000 -0.02920 -0.02921 0.66241 D16 -0.76186 0.00013 0.00000 0.00235 0.00238 -0.75947 D17 -3.11947 0.00014 0.00000 0.02106 0.02110 -3.09837 D18 0.62562 0.00049 0.00000 -0.00091 -0.00093 0.62469 D19 2.03787 -0.00044 0.00000 -0.01397 -0.01391 2.02395 D20 -0.31975 -0.00044 0.00000 0.00474 0.00480 -0.31494 D21 -2.85785 -0.00009 0.00000 -0.01724 -0.01723 -2.87507 D22 -3.13690 0.00057 0.00000 -0.00112 -0.00112 -3.13802 D23 -1.05177 0.00025 0.00000 0.00280 0.00280 -1.04897 D24 1.44073 0.00013 0.00000 -0.00644 -0.00647 1.43425 D25 -1.44190 0.00067 0.00000 0.01000 0.00998 -1.43191 D26 0.64323 0.00034 0.00000 0.01392 0.01391 0.65714 D27 3.13573 0.00022 0.00000 0.00468 0.00463 3.14036 D28 1.05673 0.00014 0.00000 -0.00617 -0.00615 1.05058 D29 -3.14132 -0.00019 0.00000 -0.00225 -0.00223 3.13963 D30 -0.64883 -0.00031 0.00000 -0.01148 -0.01150 -0.66033 D31 0.76452 0.00097 0.00000 -0.00077 -0.00080 0.76372 D32 -2.01255 0.00006 0.00000 -0.00699 -0.00704 -2.01959 D33 -0.63365 0.00055 0.00000 0.00471 0.00470 -0.62895 D34 2.87247 -0.00035 0.00000 -0.00152 -0.00154 2.87093 D35 3.08201 0.00113 0.00000 0.01646 0.01649 3.09851 D36 0.30494 0.00023 0.00000 0.01024 0.01025 0.31519 D37 -0.75647 -0.00127 0.00000 -0.00358 -0.00363 -0.76010 D38 0.60199 0.00075 0.00000 0.02197 0.02196 0.62395 D39 -3.10552 -0.00126 0.00000 0.00571 0.00566 -3.09986 D40 2.02086 -0.00041 0.00000 0.00240 0.00237 2.02323 D41 -2.90387 0.00161 0.00000 0.02795 0.02796 -2.87591 D42 -0.32820 -0.00041 0.00000 0.01168 0.01167 -0.31653 Item Value Threshold Converged? Maximum Force 0.005383 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.056874 0.001800 NO RMS Displacement 0.014974 0.001200 NO Predicted change in Energy=-2.000172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500025 -0.099658 -0.460799 2 6 0 1.134907 0.479774 0.747257 3 6 0 0.181777 -0.123624 1.558448 4 6 0 -0.180142 0.119114 -1.557513 5 6 0 -1.134892 -0.480421 -0.745889 6 6 0 -1.501654 0.103659 0.460593 7 1 0 2.209152 0.407233 -1.091682 8 1 0 1.330728 1.528200 0.888103 9 1 0 -1.331906 -1.529164 -0.883032 10 1 0 -1.543807 1.175157 0.526488 11 1 0 -2.214727 -0.398983 1.090407 12 1 0 1.548019 -1.170555 -0.529731 13 1 0 -0.112159 0.366813 2.469944 14 1 0 0.145882 -1.195976 1.610081 15 1 0 -0.147008 1.191349 -1.614621 16 1 0 0.116032 -0.372875 -2.467448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388687 0.000000 3 C 2.411578 1.389453 0.000000 4 C 2.018317 2.677946 3.146287 0.000000 5 C 2.677506 2.881570 2.677852 1.389144 0.000000 6 C 3.146486 2.678636 2.022593 2.412340 1.389700 7 H 1.076018 2.130953 3.378646 2.451273 3.477087 8 H 2.120877 1.075816 2.120843 3.201451 3.575440 9 H 3.200250 3.574750 3.198062 2.120921 1.075864 10 H 3.444532 2.776294 2.393620 2.705156 2.127698 11 H 4.036733 3.479945 2.457258 3.379266 2.131821 12 H 1.074185 2.127192 2.706136 2.388749 2.778672 13 H 3.377274 2.129691 1.075989 4.035639 3.479277 14 H 2.706318 2.128562 1.074194 3.445200 2.775427 15 H 2.389711 2.779947 3.450452 1.074266 2.127304 16 H 2.452902 3.478426 4.034141 1.075990 2.130761 6 7 8 9 10 6 C 0.000000 7 H 4.033831 0.000000 8 H 3.199135 2.438800 0.000000 9 H 2.121380 4.041319 4.424253 0.000000 10 H 1.074350 4.158472 2.918623 3.056960 0.000000 11 H 1.076006 4.998220 4.040447 2.439496 1.801682 12 H 3.450343 1.800639 3.056264 2.923592 4.022109 13 H 2.457119 4.251506 2.435768 4.040415 2.545595 14 H 2.392644 3.758576 3.057164 2.917273 3.106686 15 H 2.706409 2.537674 2.925884 3.056206 2.556494 16 H 3.378967 2.623443 4.043427 2.438012 3.757011 11 12 13 14 15 11 H 0.000000 12 H 4.168745 0.000000 13 H 2.628756 3.757358 0.000000 14 H 2.545139 2.558405 1.802292 0.000000 15 H 3.757898 3.103013 4.167102 4.022910 0.000000 16 H 4.253405 2.538036 4.997705 4.159884 1.800917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976202 1.206156 0.254432 2 6 0 -1.414146 0.000076 -0.276631 3 6 0 -0.977827 -1.205417 0.259085 4 6 0 0.976862 1.205891 -0.254631 5 6 0 1.413723 -0.000819 0.277088 6 6 0 0.977315 -1.206445 -0.258895 7 1 0 -1.294431 2.126406 -0.203482 8 1 0 -1.805458 -0.002065 -1.278754 9 1 0 1.804059 -0.002434 1.279645 10 1 0 0.820167 -1.275955 -1.319414 11 1 0 1.298769 -2.127926 0.194238 12 1 0 -0.822326 1.281410 1.314872 13 1 0 -1.300766 -2.125090 -0.196618 14 1 0 -0.819760 -1.276990 1.319172 15 1 0 0.824067 1.280533 -1.315352 16 1 0 1.297329 2.125470 0.203004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916056 4.0321581 2.4709902 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 231.7530289027 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.000221 0.000478 0.015276 Ang= -1.75 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=4724635. 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) = -231.619314054 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000118508 -0.000565183 -0.001197447 2 6 -0.000960944 0.000086422 0.000503220 3 6 0.000264212 0.000447988 -0.000057915 4 6 0.000467606 0.000499500 -0.000180281 5 6 -0.000116292 -0.000093705 0.001066236 6 6 0.000195844 -0.000035547 -0.000574988 7 1 0.000254197 0.000056936 0.000350540 8 1 0.000072542 0.000016846 0.000024229 9 1 -0.000096126 0.000006227 -0.000025773 10 1 -0.000030295 -0.000093650 -0.000017757 11 1 -0.000041094 -0.000061627 -0.000195954 12 1 0.000062980 -0.000091938 0.000187183 13 1 0.000043810 -0.000185983 0.000112066 14 1 0.000141155 0.000037316 0.000042940 15 1 -0.000119874 0.000033827 0.000019650 16 1 -0.000256228 -0.000057429 -0.000055949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197447 RMS 0.000345318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941522 RMS 0.000170906 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.14894 0.00642 0.00677 0.01500 0.01665 Eigenvalues --- 0.01829 0.01891 0.02092 0.02372 0.02582 Eigenvalues --- 0.02887 0.03557 0.04835 0.04906 0.05471 Eigenvalues --- 0.05755 0.06550 0.07267 0.07614 0.07858 Eigenvalues --- 0.08348 0.09386 0.10137 0.13726 0.13974 Eigenvalues --- 0.14564 0.16677 0.29081 0.37859 0.38095 Eigenvalues --- 0.38156 0.38353 0.38440 0.38590 0.38781 Eigenvalues --- 0.38925 0.39007 0.39072 0.41143 0.45444 Eigenvalues --- 0.54516 0.573561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D39 1 0.26344 0.25837 -0.24041 -0.23313 0.20500 D17 D4 D20 D3 R13 1 0.20028 0.18886 0.18393 0.18131 -0.17750 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03237 0.17619 0.00046 -0.14894 2 R2 -0.65882 0.00773 -0.00020 0.00642 3 R3 0.00172 0.00199 -0.00002 0.00677 4 R4 0.00143 -0.00085 0.00007 0.01500 5 R5 -0.03257 -0.16890 0.00015 0.01665 6 R6 0.00000 0.00009 -0.00012 0.01829 7 R7 0.65886 0.01694 0.00004 0.01891 8 R8 -0.00172 -0.00668 -0.00001 0.02092 9 R9 -0.00143 -0.00284 -0.00001 0.02372 10 R10 -0.03240 0.16686 0.00026 0.02582 11 R11 -0.00143 -0.00122 0.00035 0.02887 12 R12 -0.00172 -0.00176 0.00024 0.03557 13 R13 0.03261 -0.17750 0.00001 0.04835 14 R14 0.00000 0.00080 0.00009 0.04906 15 R15 0.00143 0.00170 -0.00007 0.05471 16 R16 0.00172 0.00070 -0.00004 0.05755 17 A1 0.07346 0.25837 -0.00003 0.06550 18 A2 -0.00206 -0.11937 -0.00003 0.07267 19 A3 -0.01461 -0.01715 0.00020 0.07614 20 A4 -0.01726 -0.03270 -0.00004 0.07858 21 A5 0.00882 0.01125 0.00003 0.08348 22 A6 -0.01573 0.00206 -0.00046 0.09386 23 A7 0.00005 -0.00887 0.00017 0.10137 24 A8 0.00859 -0.01955 0.00002 0.13726 25 A9 -0.00863 0.02439 -0.00003 0.13974 26 A10 -0.07335 -0.24041 -0.00023 0.14564 27 A11 0.00239 0.12758 -0.00027 0.16677 28 A12 0.01432 0.01743 -0.00019 0.29081 29 A13 0.01707 0.01861 -0.00010 0.37859 30 A14 -0.00877 -0.03450 0.00002 0.38095 31 A15 0.01567 0.00730 0.00011 0.38156 32 A16 -0.07339 0.26344 -0.00006 0.38353 33 A17 -0.00894 0.03775 0.00001 0.38440 34 A18 0.01721 -0.05657 0.00004 0.38590 35 A19 0.01460 -0.01062 0.00005 0.38781 36 A20 0.00217 -0.10612 0.00005 0.38925 37 A21 0.01573 -0.01611 0.00012 0.39007 38 A22 -0.00005 -0.00219 0.00004 0.39072 39 A23 -0.00856 -0.04596 -0.00035 0.41143 40 A24 0.00861 0.04064 -0.00106 0.45444 41 A25 0.07335 -0.23313 -0.00001 0.54516 42 A26 0.00884 -0.03795 0.00053 0.57356 43 A27 -0.01718 0.03051 0.000001000.00000 44 A28 -0.01429 -0.00476 0.000001000.00000 45 A29 -0.00244 0.14394 0.000001000.00000 46 A30 -0.01568 0.00010 0.000001000.00000 47 D1 0.06148 0.13620 0.000001000.00000 48 D2 0.06321 0.14375 0.000001000.00000 49 D3 0.05403 0.18131 0.000001000.00000 50 D4 0.05576 0.18886 0.000001000.00000 51 D5 -0.01091 -0.06619 0.000001000.00000 52 D6 -0.00918 -0.05864 0.000001000.00000 53 D7 -0.00029 0.07653 0.000001000.00000 54 D8 0.03910 0.00522 0.000001000.00000 55 D9 0.08760 0.03243 0.000001000.00000 56 D10 -0.08782 -0.03517 0.000001000.00000 57 D11 -0.04843 -0.10648 0.000001000.00000 58 D12 0.00006 -0.07927 0.000001000.00000 59 D13 -0.03925 -0.00653 0.000001000.00000 60 D14 0.00013 -0.07784 0.000001000.00000 61 D15 0.04863 -0.05063 0.000001000.00000 62 D16 0.06169 0.14029 0.000001000.00000 63 D17 0.05396 0.20028 0.000001000.00000 64 D18 -0.01102 -0.08386 0.000001000.00000 65 D19 0.06342 0.12394 0.000001000.00000 66 D20 0.05568 0.18393 0.000001000.00000 67 D21 -0.00930 -0.10021 0.000001000.00000 68 D22 0.00027 0.10325 0.000001000.00000 69 D23 0.03925 0.00981 0.000001000.00000 70 D24 0.08781 -0.04768 0.000001000.00000 71 D25 -0.08755 0.02969 0.000001000.00000 72 D26 -0.04857 -0.06374 0.000001000.00000 73 D27 -0.00001 -0.12124 0.000001000.00000 74 D28 -0.03908 0.00598 0.000001000.00000 75 D29 -0.00010 -0.08745 0.000001000.00000 76 D30 0.04846 -0.14494 0.000001000.00000 77 D31 -0.06155 0.12081 0.000001000.00000 78 D32 -0.06327 0.13599 0.000001000.00000 79 D33 0.01086 -0.11593 0.000001000.00000 80 D34 0.00913 -0.10075 0.000001000.00000 81 D35 -0.05398 0.13322 0.000001000.00000 82 D36 -0.05570 0.14840 0.000001000.00000 83 D37 -0.06163 0.15421 0.000001000.00000 84 D38 0.01096 -0.05255 0.000001000.00000 85 D39 -0.05409 0.20500 0.000001000.00000 86 D40 -0.06336 0.12167 0.000001000.00000 87 D41 0.00924 -0.08509 0.000001000.00000 88 D42 -0.05581 0.17246 0.000001000.00000 RFO step: Lambda0=1.402997093D-06 Lambda=-2.49249774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00521907 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62424 0.00080 0.00000 0.00166 0.00167 2.62590 R2 5.94600 0.00005 0.00000 0.00317 0.00317 5.94917 R3 2.03338 -0.00001 0.00000 -0.00008 -0.00008 2.03330 R4 2.02992 0.00008 0.00000 0.00024 0.00024 2.03015 R5 2.62568 -0.00047 0.00000 -0.00080 -0.00080 2.62488 R6 2.03300 0.00003 0.00000 0.00009 0.00009 2.03309 R7 5.94562 0.00008 0.00000 0.00066 0.00066 5.94628 R8 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03330 R9 2.02993 -0.00004 0.00000 0.00015 0.00015 2.03008 R10 2.62510 0.00030 0.00000 0.00028 0.00028 2.62538 R11 2.03007 0.00003 0.00000 -0.00010 -0.00010 2.02997 R12 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03331 R13 2.62615 -0.00094 0.00000 -0.00165 -0.00164 2.62451 R14 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 R15 2.03023 -0.00009 0.00000 -0.00027 -0.00027 2.02995 R16 2.03336 -0.00006 0.00000 0.00003 0.00003 2.03339 A1 1.00921 -0.00001 0.00000 -0.00156 -0.00155 1.00767 A2 2.07918 -0.00008 0.00000 -0.00126 -0.00124 2.07793 A3 2.07550 -0.00003 0.00000 -0.00231 -0.00232 2.07318 A4 2.44956 0.00009 0.00000 0.00759 0.00758 2.45714 A5 1.69697 0.00003 0.00000 -0.00417 -0.00418 1.69279 A6 1.98512 0.00001 0.00000 0.00110 0.00109 1.98620 A7 2.10254 0.00011 0.00000 0.00014 0.00014 2.10268 A8 2.06311 -0.00004 0.00000 0.00001 0.00000 2.06311 A9 2.06195 0.00000 0.00000 0.00129 0.00129 2.06324 A10 1.00890 -0.00013 0.00000 -0.00232 -0.00233 1.00657 A11 2.07604 0.00018 0.00000 0.00093 0.00093 2.07697 A12 2.07660 -0.00014 0.00000 -0.00235 -0.00235 2.07425 A13 2.45336 0.00006 0.00000 -0.00018 -0.00018 2.45318 A14 1.69187 0.00008 0.00000 0.00420 0.00420 1.69607 A15 1.98796 -0.00010 0.00000 -0.00109 -0.00110 1.98687 A16 1.00881 0.00008 0.00000 0.00015 0.00015 1.00896 A17 1.69724 -0.00002 0.00000 -0.00487 -0.00487 1.69237 A18 2.45055 0.00005 0.00000 0.00572 0.00572 2.45627 A19 2.07491 0.00000 0.00000 0.00023 0.00023 2.07513 A20 2.07823 -0.00012 0.00000 -0.00095 -0.00095 2.07728 A21 1.98552 0.00004 0.00000 0.00039 0.00039 1.98591 A22 2.10276 -0.00010 0.00000 0.00106 0.00107 2.10383 A23 2.06245 0.00010 0.00000 0.00019 0.00018 2.06263 A24 2.06239 0.00004 0.00000 0.00030 0.00029 2.06269 A25 1.00847 -0.00003 0.00000 -0.00131 -0.00131 1.00716 A26 1.69092 0.00006 0.00000 0.00641 0.00640 1.69733 A27 2.45502 -0.00002 0.00000 -0.00280 -0.00281 2.45221 A28 2.07462 0.00000 0.00000 0.00151 0.00151 2.07613 A29 2.07913 -0.00002 0.00000 -0.00279 -0.00281 2.07632 A30 1.98668 0.00000 0.00000 -0.00080 -0.00080 1.98588 D1 0.76299 0.00016 0.00000 0.00168 0.00169 0.76468 D2 -2.02020 -0.00004 0.00000 -0.00306 -0.00305 -2.02325 D3 3.09634 0.00029 0.00000 0.01090 0.01089 3.10724 D4 0.31315 0.00009 0.00000 0.00616 0.00616 0.31931 D5 -0.62914 0.00010 0.00000 0.00670 0.00670 -0.62244 D6 2.87085 -0.00010 0.00000 0.00196 0.00196 2.87282 D7 -3.13737 -0.00006 0.00000 -0.00817 -0.00818 3.13764 D8 1.05290 -0.00003 0.00000 -0.00607 -0.00608 1.04682 D9 -1.42745 -0.00012 0.00000 -0.01297 -0.01297 -1.44042 D10 1.43245 0.00013 0.00000 -0.00085 -0.00084 1.43161 D11 -0.66047 0.00016 0.00000 0.00126 0.00126 -0.65921 D12 -3.14082 0.00007 0.00000 -0.00564 -0.00563 3.13674 D13 -1.04751 -0.00011 0.00000 -0.00790 -0.00790 -1.05541 D14 -3.14043 -0.00008 0.00000 -0.00579 -0.00579 3.13696 D15 0.66241 -0.00017 0.00000 -0.01269 -0.01269 0.64972 D16 -0.75947 -0.00021 0.00000 -0.00648 -0.00648 -0.76595 D17 -3.09837 -0.00020 0.00000 -0.00558 -0.00557 -3.10394 D18 0.62469 -0.00008 0.00000 -0.00057 -0.00058 0.62411 D19 2.02395 -0.00002 0.00000 -0.00200 -0.00200 2.02196 D20 -0.31494 -0.00001 0.00000 -0.00110 -0.00109 -0.31604 D21 -2.87507 0.00011 0.00000 0.00391 0.00390 -2.87117 D22 -3.13802 -0.00017 0.00000 -0.00323 -0.00323 -3.14125 D23 -1.04897 -0.00018 0.00000 0.00019 0.00019 -1.04878 D24 1.43425 -0.00005 0.00000 0.00083 0.00082 1.43508 D25 -1.43191 -0.00004 0.00000 -0.00428 -0.00428 -1.43620 D26 0.65714 -0.00005 0.00000 -0.00086 -0.00086 0.65628 D27 3.14036 0.00008 0.00000 -0.00023 -0.00023 3.14013 D28 1.05058 0.00002 0.00000 0.00185 0.00185 1.05243 D29 3.13963 0.00002 0.00000 0.00527 0.00527 -3.13828 D30 -0.66033 0.00014 0.00000 0.00590 0.00590 -0.65443 D31 0.76372 0.00007 0.00000 -0.00109 -0.00109 0.76263 D32 -2.01959 -0.00005 0.00000 -0.00595 -0.00595 -2.02554 D33 -0.62895 0.00004 0.00000 0.00561 0.00561 -0.62334 D34 2.87093 -0.00008 0.00000 0.00075 0.00075 2.87168 D35 3.09851 0.00018 0.00000 0.00608 0.00609 3.10459 D36 0.31519 0.00006 0.00000 0.00123 0.00123 0.31642 D37 -0.76010 -0.00013 0.00000 -0.00331 -0.00331 -0.76341 D38 0.62395 -0.00007 0.00000 0.00341 0.00341 0.62736 D39 -3.09986 -0.00011 0.00000 -0.00070 -0.00070 -3.10056 D40 2.02323 0.00000 0.00000 0.00152 0.00153 2.02475 D41 -2.87591 0.00006 0.00000 0.00824 0.00825 -2.86766 D42 -0.31653 0.00002 0.00000 0.00414 0.00413 -0.31240 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.017137 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-1.177737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501181 -0.103700 -0.460959 2 6 0 1.133403 0.481454 0.744542 3 6 0 0.182240 -0.120351 1.558495 4 6 0 -0.180796 0.122583 -1.557673 5 6 0 -1.134210 -0.479590 -0.746181 6 6 0 -1.502098 0.101001 0.460641 7 1 0 2.216605 0.398165 -1.088668 8 1 0 1.329742 1.530352 0.881476 9 1 0 -1.332887 -1.527483 -0.887370 10 1 0 -1.550155 1.171936 0.529226 11 1 0 -2.214787 -0.406351 1.087135 12 1 0 1.546012 -1.175254 -0.523427 13 1 0 -0.110427 0.370904 2.469944 14 1 0 0.151393 -1.192742 1.614027 15 1 0 -0.145968 1.194971 -1.609671 16 1 0 0.110980 -0.365851 -2.470931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389568 0.000000 3 C 2.412069 1.389028 0.000000 4 C 2.020651 2.675089 3.146636 0.000000 5 C 2.677299 2.878877 2.678363 1.389291 0.000000 6 C 3.148163 2.677912 2.022690 2.412447 1.388829 7 H 1.075973 2.130945 3.378605 2.458341 3.480764 8 H 2.121709 1.075865 2.121305 3.195777 3.572142 9 H 3.200145 3.575130 3.202794 2.121165 1.075866 10 H 3.452298 2.779318 2.393866 2.707663 2.127725 11 H 4.036905 3.480796 2.459617 3.378150 2.129332 12 H 1.074310 2.126658 2.703164 2.394976 2.777977 13 H 3.378272 2.129869 1.075976 4.035878 3.480651 14 H 2.704349 2.126801 1.074271 3.449654 2.780637 15 H 2.391482 2.772764 3.446023 1.074213 2.127532 16 H 2.457919 3.478871 4.037527 1.075983 2.130304 6 7 8 9 10 6 C 0.000000 7 H 4.039483 0.000000 8 H 3.199917 2.439230 0.000000 9 H 2.120785 4.043209 4.423660 0.000000 10 H 1.074205 4.171904 2.923414 3.056275 0.000000 11 H 1.076022 5.001859 4.044353 2.435848 1.801107 12 H 3.447925 1.801344 3.056277 2.923111 4.025373 13 H 2.459043 4.252004 2.437547 4.045966 2.545752 14 H 2.395434 3.755083 3.056203 2.927820 3.108659 15 H 2.705930 2.547175 2.914793 3.056510 2.558741 16 H 3.378474 2.632115 4.039752 2.437582 3.758338 11 12 13 14 15 11 H 0.000000 12 H 4.162778 0.000000 13 H 2.635264 3.754286 0.000000 14 H 2.548496 2.552249 1.801703 0.000000 15 H 3.757260 3.108165 4.162164 4.022665 0.000000 16 H 4.250960 2.550925 5.000407 4.168004 1.801099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987059 1.198296 0.258044 2 6 0 -1.411652 -0.010842 -0.279175 3 6 0 -0.968720 -1.213702 0.255932 4 6 0 0.966638 1.213646 -0.257573 5 6 0 1.412815 0.011637 0.277433 6 6 0 0.988269 -1.198702 -0.255188 7 1 0 -1.319073 2.116396 -0.194259 8 1 0 -1.800769 -0.012967 -1.282205 9 1 0 1.806009 0.016085 1.278866 10 1 0 0.835874 -1.275241 -1.315770 11 1 0 1.319455 -2.114338 0.202799 12 1 0 -0.835166 1.267940 1.319279 13 1 0 -1.284696 -2.135465 -0.200399 14 1 0 -0.816931 -1.284242 1.317084 15 1 0 0.809646 1.283365 -1.317963 16 1 0 1.283913 2.136468 0.195722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905521 4.0313252 2.4710072 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 231.7346480189 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000066 0.000326 -0.004210 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319656 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000283242 -0.000014293 0.000073707 2 6 0.000087596 -0.000098035 0.000074001 3 6 0.000290118 0.000158107 0.000056686 4 6 0.000475055 0.000058934 -0.000062614 5 6 -0.000052864 -0.000153096 -0.000015268 6 6 -0.000272388 -0.000073302 0.000084868 7 1 -0.000106936 0.000111649 -0.000030149 8 1 0.000031629 -0.000025388 0.000014416 9 1 0.000046928 0.000001699 0.000013882 10 1 0.000192312 0.000018508 -0.000025767 11 1 0.000040194 0.000004145 0.000051516 12 1 -0.000066435 0.000018244 -0.000125208 13 1 -0.000089460 -0.000005273 -0.000025592 14 1 -0.000182032 0.000030427 -0.000077920 15 1 -0.000110758 0.000028324 -0.000020344 16 1 0.000000283 -0.000060650 0.000013786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475055 RMS 0.000122920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311001 RMS 0.000097478 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.15246 0.00527 0.00629 0.01624 0.01787 Eigenvalues --- 0.01891 0.01930 0.02115 0.02384 0.02677 Eigenvalues --- 0.03070 0.03454 0.04867 0.04925 0.05537 Eigenvalues --- 0.05761 0.06551 0.07275 0.07655 0.07870 Eigenvalues --- 0.08333 0.09477 0.10428 0.13741 0.13992 Eigenvalues --- 0.14649 0.16867 0.29298 0.37860 0.38094 Eigenvalues --- 0.38157 0.38355 0.38440 0.38590 0.38784 Eigenvalues --- 0.38927 0.39021 0.39074 0.41151 0.45601 Eigenvalues --- 0.54762 0.575711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D39 1 0.26567 0.25206 -0.24417 -0.23405 0.20649 D4 D3 D17 D42 D20 1 0.20107 0.20037 0.19089 0.18532 0.18117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03265 0.17839 0.00046 -0.15246 2 R2 -0.65884 0.02788 -0.00002 0.00527 3 R3 0.00172 0.00165 0.00009 0.00629 4 R4 0.00143 -0.00065 -0.00005 0.01624 5 R5 -0.03263 -0.17012 -0.00006 0.01787 6 R6 0.00000 0.00015 -0.00007 0.01891 7 R7 0.65867 0.01551 -0.00009 0.01930 8 R8 -0.00172 -0.00697 0.00008 0.02115 9 R9 -0.00143 -0.00261 0.00004 0.02384 10 R10 -0.03250 0.16804 -0.00007 0.02677 11 R11 -0.00143 -0.00149 -0.00019 0.03070 12 R12 -0.00172 -0.00171 0.00005 0.03454 13 R13 0.03248 -0.17876 0.00004 0.04867 14 R14 0.00000 0.00072 0.00002 0.04925 15 R15 0.00143 0.00134 0.00011 0.05537 16 R16 0.00172 0.00083 -0.00003 0.05761 17 A1 0.07333 0.25206 0.00000 0.06551 18 A2 -0.00274 -0.12122 -0.00009 0.07275 19 A3 -0.01434 -0.02006 0.00010 0.07655 20 A4 -0.01714 -0.02308 -0.00009 0.07870 21 A5 0.00902 0.00568 0.00001 0.08333 22 A6 -0.01564 0.00480 0.00018 0.09477 23 A7 0.00001 -0.00961 -0.00030 0.10428 24 A8 0.00838 -0.01894 0.00003 0.13741 25 A9 -0.00838 0.02662 -0.00002 0.13992 26 A10 -0.07342 -0.24417 -0.00011 0.14649 27 A11 0.00255 0.13306 0.00020 0.16867 28 A12 0.01445 0.01437 0.00028 0.29298 29 A13 0.01715 0.01556 0.00000 0.37860 30 A14 -0.00909 -0.03095 -0.00001 0.38094 31 A15 0.01565 0.00666 0.00002 0.38157 32 A16 -0.07329 0.26567 0.00002 0.38355 33 A17 -0.00884 0.02541 -0.00001 0.38440 34 A18 0.01709 -0.04403 -0.00001 0.38590 35 A19 0.01437 -0.00729 -0.00002 0.38784 36 A20 0.00257 -0.10807 -0.00003 0.38927 37 A21 0.01565 -0.01672 -0.00008 0.39021 38 A22 0.00000 0.00175 -0.00001 0.39074 39 A23 -0.00842 -0.04571 0.00001 0.41151 40 A24 0.00840 0.04012 0.00007 0.45601 41 A25 0.07330 -0.23405 0.00036 0.54762 42 A26 0.00894 -0.03050 -0.00033 0.57571 43 A27 -0.01702 0.02570 0.000001000.00000 44 A28 -0.01462 -0.00011 0.000001000.00000 45 A29 -0.00233 0.13827 0.000001000.00000 46 A30 -0.01567 0.00052 0.000001000.00000 47 D1 0.06179 0.14612 0.000001000.00000 48 D2 0.06341 0.14682 0.000001000.00000 49 D3 0.05407 0.20037 0.000001000.00000 50 D4 0.05570 0.20107 0.000001000.00000 51 D5 -0.01075 -0.04697 0.000001000.00000 52 D6 -0.00913 -0.04627 0.000001000.00000 53 D7 0.00002 0.05948 0.000001000.00000 54 D8 0.03924 -0.01077 0.000001000.00000 55 D9 0.08774 0.00781 0.000001000.00000 56 D10 -0.08791 -0.04142 0.000001000.00000 57 D11 -0.04869 -0.11167 0.000001000.00000 58 D12 -0.00019 -0.09309 0.000001000.00000 59 D13 -0.03926 -0.02376 0.000001000.00000 60 D14 -0.00004 -0.09401 0.000001000.00000 61 D15 0.04846 -0.07543 0.000001000.00000 62 D16 0.06188 0.12459 0.000001000.00000 63 D17 0.05402 0.19089 0.000001000.00000 64 D18 -0.01085 -0.09323 0.000001000.00000 65 D19 0.06358 0.11487 0.000001000.00000 66 D20 0.05572 0.18117 0.000001000.00000 67 D21 -0.00916 -0.10295 0.000001000.00000 68 D22 -0.00007 0.10797 0.000001000.00000 69 D23 0.03920 0.02385 0.000001000.00000 70 D24 0.08786 -0.03966 0.000001000.00000 71 D25 -0.08779 0.04072 0.000001000.00000 72 D26 -0.04852 -0.04340 0.000001000.00000 73 D27 0.00014 -0.10692 0.000001000.00000 74 D28 -0.03930 0.01755 0.000001000.00000 75 D29 -0.00003 -0.06657 0.000001000.00000 76 D30 0.04863 -0.13008 0.000001000.00000 77 D31 -0.06176 0.11881 0.000001000.00000 78 D32 -0.06332 0.12302 0.000001000.00000 79 D33 0.01076 -0.10169 0.000001000.00000 80 D34 0.00920 -0.09748 0.000001000.00000 81 D35 -0.05411 0.14587 0.000001000.00000 82 D36 -0.05566 0.15008 0.000001000.00000 83 D37 -0.06165 0.15213 0.000001000.00000 84 D38 0.01106 -0.04791 0.000001000.00000 85 D39 -0.05385 0.20649 0.000001000.00000 86 D40 -0.06342 0.13095 0.000001000.00000 87 D41 0.00929 -0.06908 0.000001000.00000 88 D42 -0.05562 0.18532 0.000001000.00000 RFO step: Lambda0=1.385172562D-06 Lambda=-7.09168403D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252585 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 0.00002 0.00000 -0.00058 -0.00058 2.62532 R2 5.94917 -0.00023 0.00000 -0.00247 -0.00247 5.94669 R3 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R4 2.03015 -0.00001 0.00000 -0.00012 -0.00012 2.03003 R5 2.62488 -0.00011 0.00000 0.00040 0.00040 2.62528 R6 2.03309 -0.00002 0.00000 -0.00002 -0.00002 2.03307 R7 5.94628 -0.00007 0.00000 0.00050 0.00049 5.94677 R8 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R9 2.03008 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R10 2.62538 0.00031 0.00000 -0.00020 -0.00020 2.62518 R11 2.02997 0.00003 0.00000 0.00004 0.00004 2.03000 R12 2.03331 0.00002 0.00000 -0.00001 -0.00001 2.03331 R13 2.62451 0.00020 0.00000 0.00080 0.00080 2.62531 R14 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R15 2.02995 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.03339 0.00000 0.00000 -0.00006 -0.00006 2.03333 A1 1.00767 0.00014 0.00000 0.00024 0.00024 1.00790 A2 2.07793 -0.00012 0.00000 -0.00065 -0.00065 2.07728 A3 2.07318 0.00008 0.00000 0.00150 0.00150 2.07467 A4 2.45714 -0.00008 0.00000 -0.00264 -0.00265 2.45449 A5 1.69279 -0.00005 0.00000 0.00139 0.00139 1.69417 A6 1.98620 0.00006 0.00000 0.00019 0.00019 1.98639 A7 2.10268 0.00002 0.00000 0.00060 0.00060 2.10328 A8 2.06311 -0.00004 0.00000 -0.00030 -0.00030 2.06281 A9 2.06324 -0.00001 0.00000 -0.00046 -0.00046 2.06278 A10 1.00657 -0.00022 0.00000 0.00099 0.00099 1.00756 A11 2.07697 0.00017 0.00000 -0.00001 -0.00001 2.07696 A12 2.07425 -0.00001 0.00000 0.00062 0.00062 2.07487 A13 2.45318 0.00012 0.00000 0.00101 0.00101 2.45420 A14 1.69607 -0.00009 0.00000 -0.00161 -0.00161 1.69446 A15 1.98687 -0.00003 0.00000 -0.00024 -0.00024 1.98663 A16 1.00896 0.00005 0.00000 -0.00089 -0.00089 1.00808 A17 1.69237 0.00002 0.00000 0.00213 0.00213 1.69450 A18 2.45627 -0.00005 0.00000 -0.00207 -0.00207 2.45420 A19 2.07513 0.00001 0.00000 -0.00054 -0.00054 2.07459 A20 2.07728 -0.00007 0.00000 -0.00006 -0.00006 2.07722 A21 1.98591 0.00004 0.00000 0.00046 0.00046 1.98637 A22 2.10383 0.00011 0.00000 -0.00084 -0.00084 2.10299 A23 2.06263 -0.00008 0.00000 0.00028 0.00028 2.06291 A24 2.06269 -0.00004 0.00000 0.00022 0.00022 2.06290 A25 1.00716 -0.00027 0.00000 0.00056 0.00056 1.00773 A26 1.69733 -0.00008 0.00000 -0.00334 -0.00334 1.69399 A27 2.45221 0.00009 0.00000 0.00248 0.00248 2.45469 A28 2.07613 -0.00006 0.00000 -0.00147 -0.00147 2.07466 A29 2.07632 0.00017 0.00000 0.00114 0.00113 2.07746 A30 1.98588 0.00002 0.00000 0.00047 0.00048 1.98636 D1 0.76468 -0.00008 0.00000 -0.00115 -0.00115 0.76353 D2 -2.02325 0.00001 0.00000 -0.00055 -0.00055 -2.02380 D3 3.10724 -0.00012 0.00000 -0.00405 -0.00405 3.10319 D4 0.31931 -0.00002 0.00000 -0.00345 -0.00345 0.31586 D5 -0.62244 -0.00005 0.00000 -0.00209 -0.00209 -0.62453 D6 2.87282 0.00004 0.00000 -0.00149 -0.00149 2.87133 D7 3.13764 0.00003 0.00000 0.00401 0.00401 -3.14154 D8 1.04682 -0.00001 0.00000 0.00371 0.00371 1.05053 D9 -1.44042 -0.00005 0.00000 0.00534 0.00534 -1.43507 D10 1.43161 0.00002 0.00000 0.00356 0.00356 1.43517 D11 -0.65921 -0.00002 0.00000 0.00326 0.00326 -0.65595 D12 3.13674 -0.00006 0.00000 0.00489 0.00490 -3.14155 D13 -1.05541 0.00012 0.00000 0.00485 0.00484 -1.05056 D14 3.13696 0.00008 0.00000 0.00455 0.00455 3.14151 D15 0.64972 0.00004 0.00000 0.00618 0.00618 0.65590 D16 -0.76595 0.00024 0.00000 0.00259 0.00259 -0.76336 D17 -3.10394 0.00019 0.00000 0.00122 0.00122 -3.10273 D18 0.62411 -0.00002 0.00000 0.00061 0.00061 0.62472 D19 2.02196 0.00014 0.00000 0.00202 0.00202 2.02398 D20 -0.31604 0.00009 0.00000 0.00065 0.00065 -0.31539 D21 -2.87117 -0.00012 0.00000 0.00004 0.00004 -2.87113 D22 -3.14125 0.00000 0.00000 -0.00035 -0.00035 3.14158 D23 -1.04878 -0.00001 0.00000 -0.00221 -0.00221 -1.05099 D24 1.43508 0.00004 0.00000 -0.00020 -0.00020 1.43487 D25 -1.43620 -0.00003 0.00000 0.00028 0.00029 -1.43591 D26 0.65628 -0.00005 0.00000 -0.00157 -0.00157 0.65471 D27 3.14013 0.00000 0.00000 0.00043 0.00043 3.14057 D28 1.05243 -0.00009 0.00000 -0.00194 -0.00194 1.05049 D29 -3.13828 -0.00011 0.00000 -0.00379 -0.00379 3.14111 D30 -0.65443 -0.00006 0.00000 -0.00179 -0.00179 -0.65622 D31 0.76263 0.00000 0.00000 0.00069 0.00069 0.76332 D32 -2.02554 0.00004 0.00000 0.00172 0.00172 -2.02382 D33 -0.62334 -0.00006 0.00000 -0.00202 -0.00202 -0.62535 D34 2.87168 -0.00001 0.00000 -0.00098 -0.00098 2.87069 D35 3.10459 -0.00002 0.00000 -0.00190 -0.00190 3.10269 D36 0.31642 0.00002 0.00000 -0.00087 -0.00087 0.31555 D37 -0.76341 0.00013 0.00000 0.00023 0.00022 -0.76318 D38 0.62736 -0.00011 0.00000 -0.00285 -0.00285 0.62451 D39 -3.10056 0.00012 0.00000 -0.00244 -0.00244 -3.10300 D40 2.02475 0.00008 0.00000 -0.00080 -0.00080 2.02396 D41 -2.86766 -0.00016 0.00000 -0.00388 -0.00387 -2.87154 D42 -0.31240 0.00007 0.00000 -0.00346 -0.00346 -0.31586 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.008420 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-2.853204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500825 -0.102064 -0.460941 2 6 0 1.133740 0.480476 0.745681 3 6 0 0.181332 -0.121354 1.558518 4 6 0 -0.181007 0.121357 -1.558013 5 6 0 -1.133779 -0.480594 -0.745783 6 6 0 -1.501100 0.101954 0.460755 7 1 0 2.214448 0.402621 -1.088478 8 1 0 1.331336 1.528836 0.884830 9 1 0 -1.331347 -1.528941 -0.885061 10 1 0 -1.546343 1.173201 0.526956 11 1 0 -2.214864 -0.402564 1.088254 12 1 0 1.546287 -1.173307 -0.527111 13 1 0 -0.111211 0.369083 2.470460 14 1 0 0.148330 -1.193724 1.612642 15 1 0 -0.148520 1.193734 -1.612113 16 1 0 0.112101 -0.368669 -2.469987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389260 0.000000 3 C 2.412395 1.389239 0.000000 4 C 2.020406 2.676665 3.146898 0.000000 5 C 2.676856 2.879196 2.677382 1.389186 0.000000 6 C 3.146855 2.677096 2.021268 2.412145 1.389252 7 H 1.075996 2.130289 3.378565 2.457189 3.479674 8 H 2.121241 1.075856 2.121201 3.199322 3.574004 9 H 3.199539 3.574035 3.200090 2.121233 1.075854 10 H 3.447822 2.776789 2.392667 2.705109 2.127231 11 H 4.036910 3.479981 2.458044 3.378431 2.130381 12 H 1.074246 2.127250 2.705468 2.392166 2.776765 13 H 3.378424 2.130064 1.075987 4.036686 3.480204 14 H 2.705681 2.127346 1.074242 3.448326 2.777503 15 H 2.392619 2.777071 3.448357 1.074232 2.127120 16 H 2.456806 3.479269 4.036683 1.075980 2.130170 6 7 8 9 10 6 C 0.000000 7 H 4.036808 0.000000 8 H 3.199770 2.437661 0.000000 9 H 2.121286 4.042891 4.424070 0.000000 10 H 1.074243 4.164969 2.921573 3.056400 0.000000 11 H 1.075989 5.000529 4.043170 2.437888 1.801391 12 H 3.448004 1.801421 3.056364 2.921537 4.022626 13 H 2.458061 4.251571 2.437251 4.043606 2.546256 14 H 2.392957 3.756755 3.056395 2.922384 3.106922 15 H 2.705224 2.546305 2.921814 3.056246 2.555377 16 H 3.378335 2.631219 4.042506 2.437573 3.756257 11 12 13 14 15 11 H 0.000000 12 H 4.165297 0.000000 13 H 2.632734 3.756554 0.000000 14 H 2.546684 2.556021 1.801550 0.000000 15 H 3.756318 3.106844 4.165194 4.023322 0.000000 16 H 4.251704 2.545407 5.000216 4.165319 1.801380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976439 1.206661 0.256719 2 6 0 -1.412466 0.000741 -0.277772 3 6 0 -0.978127 -1.205734 0.256787 4 6 0 0.977627 1.205544 -0.256765 5 6 0 1.412614 -0.000623 0.277823 6 6 0 0.976827 -1.206601 -0.256711 7 1 0 -1.299673 2.126559 -0.198338 8 1 0 -1.804103 0.000964 -1.279813 9 1 0 1.804296 -0.000722 1.279845 10 1 0 0.822324 -1.278123 -1.317377 11 1 0 1.300174 -2.126543 0.198160 12 1 0 -0.822134 1.278276 1.317410 13 1 0 -1.302476 -2.125011 -0.198706 14 1 0 -0.824036 -1.277744 1.317479 15 1 0 0.823948 1.277254 -1.317527 16 1 0 1.301465 2.125161 0.198389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908237 4.0328195 2.4714090 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 231.7521579559 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000056 -0.000156 0.004297 Ang= -0.49 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322396 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000072900 -0.000039898 -0.000101158 2 6 -0.000041576 0.000004100 0.000093778 3 6 0.000083421 0.000032432 -0.000037816 4 6 0.000154535 0.000051089 -0.000078129 5 6 -0.000088600 -0.000049816 0.000181360 6 6 -0.000031768 0.000015231 -0.000062992 7 1 -0.000009518 0.000018431 0.000014227 8 1 0.000004274 -0.000004228 0.000000980 9 1 -0.000003144 0.000003379 0.000003476 10 1 0.000010845 -0.000001084 0.000002445 11 1 0.000028531 -0.000035072 -0.000002981 12 1 0.000011028 -0.000001333 0.000010582 13 1 -0.000032098 -0.000003302 -0.000007924 14 1 -0.000018134 0.000009061 -0.000015904 15 1 0.000026936 0.000013738 0.000013426 16 1 -0.000021833 -0.000012729 -0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181360 RMS 0.000051020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185755 RMS 0.000028379 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.14724 0.00500 0.00644 0.01604 0.01754 Eigenvalues --- 0.01913 0.01969 0.02256 0.02388 0.02680 Eigenvalues --- 0.03090 0.03367 0.04872 0.04958 0.05543 Eigenvalues --- 0.05781 0.06563 0.07274 0.07708 0.07840 Eigenvalues --- 0.08326 0.09315 0.10366 0.13742 0.14007 Eigenvalues --- 0.14683 0.16867 0.29259 0.37862 0.38094 Eigenvalues --- 0.38158 0.38357 0.38440 0.38589 0.38784 Eigenvalues --- 0.38929 0.39022 0.39075 0.41196 0.45777 Eigenvalues --- 0.54801 0.576371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D3 1 0.26587 0.25185 -0.24491 -0.23455 0.21007 D4 D39 D17 D20 R1 1 0.20299 0.19227 0.18358 0.18143 0.17965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.17965 0.00013 -0.14724 2 R2 -0.65878 0.02869 0.00002 0.00500 3 R3 0.00172 0.00197 0.00001 0.00644 4 R4 0.00143 -0.00091 0.00001 0.01604 5 R5 -0.03256 -0.16981 0.00001 0.01754 6 R6 0.00000 0.00032 0.00001 0.01913 7 R7 0.65879 0.01720 0.00000 0.01969 8 R8 -0.00172 -0.00722 0.00004 0.02256 9 R9 -0.00143 -0.00221 -0.00001 0.02388 10 R10 -0.03253 0.16468 0.00002 0.02680 11 R11 -0.00143 -0.00224 0.00001 0.03090 12 R12 -0.00172 -0.00201 0.00001 0.03367 13 R13 0.03256 -0.17906 0.00002 0.04872 14 R14 0.00000 0.00076 0.00000 0.04958 15 R15 0.00143 0.00146 0.00002 0.05543 16 R16 0.00172 0.00082 0.00001 0.05781 17 A1 0.07332 0.25185 0.00001 0.06563 18 A2 -0.00249 -0.12817 -0.00001 0.07274 19 A3 -0.01441 -0.01950 0.00000 0.07708 20 A4 -0.01709 -0.02096 -0.00002 0.07840 21 A5 0.00891 0.00731 0.00000 0.08326 22 A6 -0.01566 0.00749 -0.00004 0.09315 23 A7 -0.00001 -0.00796 -0.00005 0.10366 24 A8 0.00844 -0.01907 -0.00001 0.13742 25 A9 -0.00842 0.02752 0.00002 0.14007 26 A10 -0.07335 -0.24491 -0.00002 0.14683 27 A11 0.00251 0.13550 0.00002 0.16867 28 A12 0.01445 0.01313 0.00003 0.29259 29 A13 0.01706 0.02366 -0.00002 0.37862 30 A14 -0.00896 -0.03719 0.00000 0.38094 31 A15 0.01566 0.00529 0.00001 0.38158 32 A16 -0.07333 0.26587 -0.00001 0.38357 33 A17 -0.00894 0.02854 0.00000 0.38440 34 A18 0.01711 -0.04161 0.00000 0.38589 35 A19 0.01444 -0.00992 0.00000 0.38784 36 A20 0.00248 -0.11134 0.00001 0.38929 37 A21 0.01567 -0.01642 -0.00001 0.39022 38 A22 0.00001 -0.00176 0.00001 0.39075 39 A23 -0.00845 -0.04356 -0.00010 0.41196 40 A24 0.00843 0.04337 -0.00011 0.45777 41 A25 0.07334 -0.23455 0.00013 0.54801 42 A26 0.00896 -0.04001 -0.00007 0.57637 43 A27 -0.01709 0.03921 0.000001000.00000 44 A28 -0.01443 -0.00553 0.000001000.00000 45 A29 -0.00253 0.14268 0.000001000.00000 46 A30 -0.01566 -0.00107 0.000001000.00000 47 D1 0.06173 0.15069 0.000001000.00000 48 D2 0.06335 0.14361 0.000001000.00000 49 D3 0.05402 0.21007 0.000001000.00000 50 D4 0.05564 0.20299 0.000001000.00000 51 D5 -0.01079 -0.04435 0.000001000.00000 52 D6 -0.00917 -0.05143 0.000001000.00000 53 D7 -0.00006 0.07085 0.000001000.00000 54 D8 0.03924 -0.00014 0.000001000.00000 55 D9 0.08776 0.01877 0.000001000.00000 56 D10 -0.08788 -0.01624 0.000001000.00000 57 D11 -0.04858 -0.08723 0.000001000.00000 58 D12 -0.00006 -0.06832 0.000001000.00000 59 D13 -0.03926 -0.01243 0.000001000.00000 60 D14 0.00004 -0.08341 0.000001000.00000 61 D15 0.04856 -0.06451 0.000001000.00000 62 D16 0.06170 0.12611 0.000001000.00000 63 D17 0.05397 0.18358 0.000001000.00000 64 D18 -0.01096 -0.10031 0.000001000.00000 65 D19 0.06342 0.12395 0.000001000.00000 66 D20 0.05569 0.18143 0.000001000.00000 67 D21 -0.00924 -0.10247 0.000001000.00000 68 D22 0.00007 0.11159 0.000001000.00000 69 D23 0.03925 0.02306 0.000001000.00000 70 D24 0.08786 -0.02879 0.000001000.00000 71 D25 -0.08773 0.04329 0.000001000.00000 72 D26 -0.04855 -0.04524 0.000001000.00000 73 D27 0.00006 -0.09709 0.000001000.00000 74 D28 -0.03922 0.01786 0.000001000.00000 75 D29 -0.00003 -0.07067 0.000001000.00000 76 D30 0.04858 -0.12252 0.000001000.00000 77 D31 -0.06173 0.12579 0.000001000.00000 78 D32 -0.06336 0.12331 0.000001000.00000 79 D33 0.01079 -0.10036 0.000001000.00000 80 D34 0.00916 -0.10285 0.000001000.00000 81 D35 -0.05401 0.15710 0.000001000.00000 82 D36 -0.05565 0.15462 0.000001000.00000 83 D37 -0.06171 0.15251 0.000001000.00000 84 D38 0.01094 -0.05684 0.000001000.00000 85 D39 -0.05400 0.19227 0.000001000.00000 86 D40 -0.06342 0.13775 0.000001000.00000 87 D41 0.00922 -0.07160 0.000001000.00000 88 D42 -0.05572 0.17751 0.000001000.00000 RFO step: Lambda0=1.150392727D-07 Lambda=-3.34869741D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049853 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00007 0.00000 0.00006 0.00006 2.62538 R2 5.94669 -0.00005 0.00000 0.00004 0.00004 5.94673 R3 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62528 -0.00007 0.00000 -0.00001 -0.00001 2.62527 R6 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R7 5.94677 -0.00004 0.00000 -0.00047 -0.00047 5.94631 R8 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R9 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R10 2.62518 0.00019 0.00000 0.00027 0.00027 2.62546 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R12 2.03331 0.00001 0.00000 0.00004 0.00004 2.03334 R13 2.62531 -0.00006 0.00000 -0.00006 -0.00006 2.62525 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00790 0.00001 0.00000 -0.00018 -0.00018 1.00772 A2 2.07728 -0.00002 0.00000 -0.00018 -0.00018 2.07710 A3 2.07467 0.00000 0.00000 0.00014 0.00014 2.07481 A4 2.45449 -0.00001 0.00000 -0.00048 -0.00048 2.45401 A5 1.69417 0.00000 0.00000 0.00055 0.00055 1.69472 A6 1.98639 0.00001 0.00000 0.00004 0.00004 1.98644 A7 2.10328 0.00000 0.00000 -0.00019 -0.00019 2.10309 A8 2.06281 0.00000 0.00000 0.00006 0.00006 2.06287 A9 2.06278 0.00000 0.00000 0.00008 0.00008 2.06286 A10 1.00756 -0.00005 0.00000 0.00041 0.00041 1.00797 A11 2.07696 0.00003 0.00000 0.00008 0.00008 2.07704 A12 2.07487 0.00000 0.00000 -0.00019 -0.00019 2.07468 A13 2.45420 0.00001 0.00000 0.00032 0.00032 2.45452 A14 1.69446 -0.00001 0.00000 -0.00033 -0.00033 1.69413 A15 1.98663 0.00000 0.00000 -0.00009 -0.00009 1.98654 A16 1.00808 -0.00001 0.00000 -0.00043 -0.00043 1.00764 A17 1.69450 0.00000 0.00000 0.00009 0.00009 1.69459 A18 2.45420 0.00000 0.00000 -0.00005 -0.00005 2.45416 A19 2.07459 0.00001 0.00000 0.00033 0.00033 2.07492 A20 2.07722 0.00000 0.00000 -0.00026 -0.00026 2.07696 A21 1.98637 0.00000 0.00000 0.00015 0.00015 1.98651 A22 2.10299 0.00002 0.00000 0.00023 0.00023 2.10322 A23 2.06291 -0.00001 0.00000 -0.00012 -0.00012 2.06279 A24 2.06290 -0.00001 0.00000 -0.00006 -0.00006 2.06284 A25 1.00773 -0.00005 0.00000 0.00008 0.00008 1.00781 A26 1.69399 0.00000 0.00000 0.00010 0.00010 1.69408 A27 2.45469 0.00000 0.00000 -0.00042 -0.00042 2.45428 A28 2.07466 0.00000 0.00000 0.00015 0.00015 2.07481 A29 2.07746 0.00002 0.00000 -0.00024 -0.00024 2.07722 A30 1.98636 0.00000 0.00000 0.00023 0.00023 1.98658 D1 0.76353 -0.00002 0.00000 -0.00029 -0.00029 0.76323 D2 -2.02380 0.00000 0.00000 -0.00013 -0.00013 -2.02393 D3 3.10319 -0.00002 0.00000 -0.00083 -0.00083 3.10236 D4 0.31586 0.00000 0.00000 -0.00067 -0.00067 0.31519 D5 -0.62453 -0.00002 0.00000 -0.00082 -0.00082 -0.62534 D6 2.87133 0.00000 0.00000 -0.00065 -0.00065 2.87067 D7 -3.14154 0.00000 0.00000 0.00035 0.00035 -3.14119 D8 1.05053 -0.00001 0.00000 0.00025 0.00025 1.05078 D9 -1.43507 -0.00002 0.00000 0.00025 0.00025 -1.43482 D10 1.43517 0.00001 0.00000 0.00063 0.00063 1.43580 D11 -0.65595 0.00001 0.00000 0.00053 0.00053 -0.65542 D12 -3.14155 -0.00001 0.00000 0.00053 0.00053 -3.14102 D13 -1.05056 0.00001 0.00000 0.00019 0.00019 -1.05037 D14 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14159 D15 0.65590 -0.00002 0.00000 0.00009 0.00009 0.65599 D16 -0.76336 0.00003 0.00000 0.00033 0.00033 -0.76303 D17 -3.10273 0.00004 0.00000 -0.00009 -0.00009 -3.10282 D18 0.62472 -0.00001 0.00000 0.00030 0.00030 0.62501 D19 2.02398 0.00002 0.00000 0.00016 0.00016 2.02414 D20 -0.31539 0.00002 0.00000 -0.00026 -0.00026 -0.31565 D21 -2.87113 -0.00003 0.00000 0.00013 0.00013 -2.87100 D22 3.14158 0.00000 0.00000 0.00035 0.00035 -3.14126 D23 -1.05099 0.00001 0.00000 0.00079 0.00079 -1.05020 D24 1.43487 0.00002 0.00000 0.00125 0.00125 1.43612 D25 -1.43591 -0.00001 0.00000 0.00080 0.00080 -1.43511 D26 0.65471 0.00000 0.00000 0.00124 0.00124 0.65595 D27 3.14057 0.00001 0.00000 0.00170 0.00170 -3.14092 D28 1.05049 -0.00001 0.00000 0.00045 0.00045 1.05094 D29 3.14111 0.00000 0.00000 0.00088 0.00088 -3.14119 D30 -0.65622 0.00000 0.00000 0.00135 0.00135 -0.65487 D31 0.76332 0.00001 0.00000 0.00012 0.00012 0.76344 D32 -2.02382 0.00001 0.00000 -0.00004 -0.00004 -2.02385 D33 -0.62535 0.00002 0.00000 0.00053 0.00053 -0.62482 D34 2.87069 0.00002 0.00000 0.00038 0.00038 2.87107 D35 3.10269 0.00001 0.00000 0.00008 0.00008 3.10277 D36 0.31555 0.00001 0.00000 -0.00007 -0.00007 0.31548 D37 -0.76318 0.00002 0.00000 0.00003 0.00003 -0.76315 D38 0.62451 -0.00001 0.00000 0.00011 0.00011 0.62461 D39 -3.10300 0.00004 0.00000 0.00044 0.00044 -3.10257 D40 2.02396 0.00002 0.00000 0.00017 0.00017 2.02413 D41 -2.87154 -0.00001 0.00000 0.00025 0.00025 -2.87129 D42 -0.31586 0.00004 0.00000 0.00058 0.00058 -0.31528 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.099181D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5088 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1469 5.9359 1.553 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5089 1.3162 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1469 1.553 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.5088 1.3162 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7486 29.3761 111.3452 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0197 121.8646 109.9781 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8701 121.8244 109.9717 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6319 145.9673 108.3362 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.069 95.2506 109.3999 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.812 116.3105 107.7232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5088 124.8035 124.8064 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1906 119.6803 115.5097 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1886 115.5078 119.6761 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.729 111.3471 29.367 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0011 109.9672 121.8633 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8811 109.971 121.825 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6152 108.3374 145.9595 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0856 109.4084 95.2403 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8256 107.7234 116.3115 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7585 111.3452 29.3761 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0877 109.3999 95.2506 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6155 108.3362 145.9673 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8652 109.9717 121.8244 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0159 109.9781 121.8646 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8104 107.7232 116.3105 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4924 124.8064 124.8035 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.196 115.5097 119.6803 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1955 119.6761 115.5078 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7386 29.367 111.3471 -DE/DX = -0.0001 ! ! A26 A(1,6,10) 97.0583 95.2403 109.4084 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6436 145.9595 108.3374 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8692 121.825 109.971 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0294 121.8633 109.9672 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8098 116.3115 107.7234 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7468 26.8544 114.6686 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9555 -152.048 -64.3072 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7995 179.1002 -125.2351 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0972 0.1978 55.7891 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7827 -1.1474 -6.7617 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.515 179.9502 174.2625 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9969 -179.9448 -179.9908 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.191 23.5898 58.2404 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2236 -134.9895 -58.9407 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.229 135.0903 58.9475 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5832 -21.3751 -62.8213 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9977 -179.9544 179.9976 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1928 -23.5604 -58.228 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.005 179.9742 -179.9968 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5804 21.3949 62.8221 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7371 -114.6338 -26.8323 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.773 125.2743 -179.0775 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.7937 6.8078 1.0716 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9656 64.3096 152.1038 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0703 -55.7823 -0.1414 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5036 -174.2488 -179.9923 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0008 -179.9908 -179.9448 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2171 -58.228 -23.5604 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2121 58.9475 135.0903 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2717 -58.9407 -134.9895 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.512 62.8221 21.3949 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0588 179.9976 -179.9544 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1887 58.2404 23.5898 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0276 -179.9968 179.9742 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5984 -62.8213 -21.3751 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7352 114.6686 26.8544 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9561 -64.3072 -152.048 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8302 -6.7617 -1.1474 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4785 174.2625 179.9502 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7712 -125.2351 179.1002 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0799 55.7891 0.1978 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7272 -26.8323 -114.6338 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7816 1.0716 6.8078 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7889 -179.0775 125.2743 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9642 152.1038 64.3096 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.527 -179.9923 -174.2488 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0976 -0.1414 -55.7823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500825 -0.102064 -0.460941 2 6 0 1.133740 0.480476 0.745681 3 6 0 0.181332 -0.121354 1.558518 4 6 0 -0.181007 0.121357 -1.558013 5 6 0 -1.133779 -0.480594 -0.745783 6 6 0 -1.501100 0.101954 0.460755 7 1 0 2.214448 0.402621 -1.088478 8 1 0 1.331336 1.528836 0.884830 9 1 0 -1.331347 -1.528941 -0.885061 10 1 0 -1.546343 1.173201 0.526956 11 1 0 -2.214864 -0.402564 1.088254 12 1 0 1.546287 -1.173307 -0.527111 13 1 0 -0.111211 0.369083 2.470460 14 1 0 0.148330 -1.193724 1.612642 15 1 0 -0.148520 1.193734 -1.612113 16 1 0 0.112101 -0.368669 -2.469987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389260 0.000000 3 C 2.412395 1.389239 0.000000 4 C 2.020406 2.676665 3.146898 0.000000 5 C 2.676856 2.879196 2.677382 1.389186 0.000000 6 C 3.146855 2.677096 2.021268 2.412145 1.389252 7 H 1.075996 2.130289 3.378565 2.457189 3.479674 8 H 2.121241 1.075856 2.121201 3.199322 3.574004 9 H 3.199539 3.574035 3.200090 2.121233 1.075854 10 H 3.447822 2.776789 2.392667 2.705109 2.127231 11 H 4.036910 3.479981 2.458044 3.378431 2.130381 12 H 1.074246 2.127250 2.705468 2.392166 2.776765 13 H 3.378424 2.130064 1.075987 4.036686 3.480204 14 H 2.705681 2.127346 1.074242 3.448326 2.777503 15 H 2.392619 2.777071 3.448357 1.074232 2.127120 16 H 2.456806 3.479269 4.036683 1.075980 2.130170 6 7 8 9 10 6 C 0.000000 7 H 4.036808 0.000000 8 H 3.199770 2.437661 0.000000 9 H 2.121286 4.042891 4.424070 0.000000 10 H 1.074243 4.164969 2.921573 3.056400 0.000000 11 H 1.075989 5.000529 4.043170 2.437888 1.801391 12 H 3.448004 1.801421 3.056364 2.921537 4.022626 13 H 2.458061 4.251571 2.437251 4.043606 2.546256 14 H 2.392957 3.756755 3.056395 2.922384 3.106922 15 H 2.705224 2.546305 2.921814 3.056246 2.555377 16 H 3.378335 2.631219 4.042506 2.437573 3.756257 11 12 13 14 15 11 H 0.000000 12 H 4.165297 0.000000 13 H 2.632734 3.756554 0.000000 14 H 2.546684 2.556021 1.801550 0.000000 15 H 3.756318 3.106844 4.165194 4.023322 0.000000 16 H 4.251704 2.545407 5.000216 4.165319 1.801380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976439 1.206661 0.256719 2 6 0 -1.412466 0.000741 -0.277772 3 6 0 -0.978127 -1.205734 0.256787 4 6 0 0.977627 1.205544 -0.256765 5 6 0 1.412614 -0.000623 0.277823 6 6 0 0.976827 -1.206601 -0.256711 7 1 0 -1.299673 2.126559 -0.198338 8 1 0 -1.804103 0.000964 -1.279813 9 1 0 1.804296 -0.000722 1.279845 10 1 0 0.822324 -1.278123 -1.317377 11 1 0 1.300174 -2.126543 0.198160 12 1 0 -0.822134 1.278276 1.317410 13 1 0 -1.302476 -2.125011 -0.198706 14 1 0 -0.824036 -1.277744 1.317479 15 1 0 0.823948 1.277254 -1.317527 16 1 0 1.301465 2.125161 0.198389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908237 4.0328195 2.4714090 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03228 -0.95518 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74766 -0.65470 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50790 -0.50751 -0.50301 Alpha occ. eigenvalues -- -0.47902 -0.33704 -0.28111 Alpha virt. eigenvalues -- 0.14419 0.20666 0.28004 0.28800 0.30974 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34104 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57358 0.88000 0.88839 0.89361 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98266 1.06963 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12131 1.14691 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61259 1.62741 1.67670 Alpha virt. eigenvalues -- 1.77704 1.95817 2.00055 2.28229 2.30795 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373094 0.438276 -0.112818 0.093515 -0.055809 -0.018444 2 C 0.438276 5.303662 0.438633 -0.055814 -0.052618 -0.055721 3 C -0.112818 0.438633 5.372794 -0.018447 -0.055698 0.093174 4 C 0.093515 -0.055814 -0.018447 5.373121 0.438296 -0.112905 5 C -0.055809 -0.052618 -0.055698 0.438296 5.303681 0.438660 6 C -0.018444 -0.055721 0.093174 -0.112905 0.438660 5.372742 7 H 0.387646 -0.044459 0.003383 -0.010557 0.001083 0.000187 8 H -0.042378 0.407680 -0.042372 0.000216 0.000011 0.000217 9 H 0.000218 0.000010 0.000213 -0.042374 0.407679 -0.042359 10 H 0.000461 -0.006386 -0.020968 0.000555 -0.049762 0.397081 11 H 0.000187 0.001079 -0.010511 0.003384 -0.044451 0.387648 12 H 0.397076 -0.049742 0.000555 -0.021007 -0.006379 0.000461 13 H 0.003385 -0.044511 0.387653 0.000187 0.001079 -0.010505 14 H 0.000553 -0.049734 0.397084 0.000460 -0.006375 -0.020942 15 H -0.020983 -0.006383 0.000459 0.397085 -0.049754 0.000549 16 H -0.010575 0.001084 0.000187 0.387649 -0.044472 0.003387 7 8 9 10 11 12 1 C 0.387646 -0.042378 0.000218 0.000461 0.000187 0.397076 2 C -0.044459 0.407680 0.000010 -0.006386 0.001079 -0.049742 3 C 0.003383 -0.042372 0.000213 -0.020968 -0.010511 0.000555 4 C -0.010557 0.000216 -0.042374 0.000555 0.003384 -0.021007 5 C 0.001083 0.000011 0.407679 -0.049762 -0.044451 -0.006379 6 C 0.000187 0.000217 -0.042359 0.397081 0.387648 0.000461 7 H 0.471736 -0.002376 -0.000016 -0.000011 0.000000 -0.024080 8 H -0.002376 0.468723 0.000004 0.000397 -0.000016 0.002275 9 H -0.000016 0.000004 0.468720 0.002275 -0.002375 0.000398 10 H -0.000011 0.000397 0.002275 0.474446 -0.024095 -0.000005 11 H 0.000000 -0.000016 -0.002375 -0.024095 0.471733 -0.000011 12 H -0.024080 0.002275 0.000398 -0.000005 -0.000011 0.474419 13 H -0.000062 -0.002379 -0.000016 -0.000560 -0.000290 -0.000042 14 H -0.000042 0.002274 0.000397 0.000956 -0.000561 0.001855 15 H -0.000562 0.000398 0.002275 0.001858 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002379 -0.000042 -0.000062 -0.000564 13 14 15 16 1 C 0.003385 0.000553 -0.020983 -0.010575 2 C -0.044511 -0.049734 -0.006383 0.001084 3 C 0.387653 0.397084 0.000459 0.000187 4 C 0.000187 0.000460 0.397085 0.387649 5 C 0.001079 -0.006375 -0.049754 -0.044472 6 C -0.010505 -0.020942 0.000549 0.003387 7 H -0.000062 -0.000042 -0.000562 -0.000292 8 H -0.002379 0.002274 0.000398 -0.000016 9 H -0.000016 0.000397 0.002275 -0.002379 10 H -0.000560 0.000956 0.001858 -0.000042 11 H -0.000290 -0.000561 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000564 13 H 0.471771 -0.024078 -0.000011 0.000000 14 H -0.024078 0.474355 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474424 -0.024082 16 H 0.000000 -0.000011 -0.024082 0.471766 Mulliken charges: 1 1 C -0.433403 2 C -0.225055 3 C -0.433321 4 C -0.433365 5 C -0.225171 6 C -0.433230 7 H 0.218422 8 H 0.207346 9 H 0.207330 10 H 0.223799 11 H 0.218384 12 H 0.223832 13 H 0.218380 14 H 0.223815 15 H 0.223814 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 2 C -0.017709 3 C 0.008874 4 C 0.008871 5 C -0.017841 6 C 0.008953 Electronic spatial extent (au): = 569.9298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0003 Z= -0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3733 YY= -35.6416 ZZ= -36.8763 XY= 0.0043 XZ= 2.0237 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3222 ZZ= 2.0874 XY= 0.0043 XZ= 2.0237 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= 0.0004 ZZZ= 0.0002 XYY= -0.0011 XXY= -0.0025 XXZ= -0.0011 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7223 YYYY= -308.1910 ZZZZ= -86.5024 XXXY= 0.0286 XXXZ= 13.2313 YYYX= 0.0011 YYYZ= -0.0029 ZZZX= 2.6527 ZZZY= -0.0030 XXYY= -111.4831 XXZZ= -73.4739 YYZZ= -68.8270 XXYZ= -0.0034 YYXZ= 4.0215 ZZXY= 0.0055 N-N= 2.317521579559D+02 E-N=-1.001845057186D+03 KE= 2.312265497616D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C6H10|JL8913|09-Feb-2016| 0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Optimisation of TS of dihexene anit 2 Ci QST2||0,1|C,1.50082 4509,-0.102064483,-0.4609414511|C,1.133740303,0.4804758028,0.745681181 |C,0.1813316695,-0.1213538818,1.5585183768|C,-0.1810070927,0.121356843 8,-1.5580129393|C,-1.1337794329,-0.4805944853,-0.745783118|C,-1.501099 5672,0.1019542848,0.4607548266|H,2.2144476862,0.402620824,-1.088478358 8|H,1.3313363463,1.5288364772,0.8848298133|H,-1.3313465837,-1.52894089 9,-0.8850609329|H,-1.546343379,1.1732005424,0.5269560707|H,-2.21486369 84,-0.4025644354,1.0882537569|H,1.5462869134,-1.1733066652,-0.52711145 5|H,-0.1112105506,0.369083497,2.4704598353|H,0.1483298755,-1.193724273 8,1.6126415915|H,-0.1485200643,1.1937336967,-1.6121134518|H,0.11210107 58,-0.3686687952,-2.4699867652||Version=EM64W-G09RevD.01|State=1-A|HF= -231.6193224|RMSD=3.843e-009|RMSF=5.102e-005|Dipole=0.000265,0.0001174 ,0.0000105|Quadrupole=-2.3039095,1.8673404,0.4365691,0.5361539,-3.1155 754,0.3451682|PG=C01 [X(C6H10)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 13:56:18 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.chk" --------------------------------------------- Optimisation of TS of dihexene anit 2 Ci QST2 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.500824509,-0.102064483,-0.4609414511 C,0,1.133740303,0.4804758028,0.745681181 C,0,0.1813316695,-0.1213538818,1.5585183768 C,0,-0.1810070927,0.1213568438,-1.5580129393 C,0,-1.1337794329,-0.4805944853,-0.745783118 C,0,-1.5010995672,0.1019542848,0.4607548266 H,0,2.2144476862,0.402620824,-1.0884783588 H,0,1.3313363463,1.5288364772,0.8848298133 H,0,-1.3313465837,-1.528940899,-0.8850609329 H,0,-1.546343379,1.1732005424,0.5269560707 H,0,-2.2148636984,-0.4025644354,1.0882537569 H,0,1.5462869134,-1.1733066652,-0.527111455 H,0,-0.1112105506,0.369083497,2.4704598353 H,0,0.1483298755,-1.1937242738,1.6126415915 H,0,-0.1485200643,1.1937336967,-1.6121134518 H,0,0.1121010758,-0.3686687952,-2.4699867652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1469 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1469 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7486 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0197 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8701 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6319 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.069 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.812 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5088 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1906 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1886 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.729 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0011 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8811 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6152 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0856 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8256 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7585 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0877 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6155 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8652 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0159 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8104 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4924 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.196 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1955 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7386 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0583 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6436 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8692 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0294 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8098 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7468 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9555 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0972 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7827 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.515 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9969 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.191 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2236 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.229 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5832 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9977 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1928 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.995 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5804 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7371 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.773 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.7937 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9656 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0703 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5036 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9992 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2171 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2121 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2717 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.512 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9412 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1887 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9724 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5984 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7352 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9561 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8302 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4785 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7712 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0799 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7272 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.7816 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7889 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9642 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.527 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0976 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500825 -0.102064 -0.460941 2 6 0 1.133740 0.480476 0.745681 3 6 0 0.181332 -0.121354 1.558518 4 6 0 -0.181007 0.121357 -1.558013 5 6 0 -1.133779 -0.480594 -0.745783 6 6 0 -1.501100 0.101954 0.460755 7 1 0 2.214448 0.402621 -1.088478 8 1 0 1.331336 1.528836 0.884830 9 1 0 -1.331347 -1.528941 -0.885061 10 1 0 -1.546343 1.173201 0.526956 11 1 0 -2.214864 -0.402564 1.088254 12 1 0 1.546287 -1.173307 -0.527111 13 1 0 -0.111211 0.369083 2.470460 14 1 0 0.148330 -1.193724 1.612642 15 1 0 -0.148520 1.193734 -1.612113 16 1 0 0.112101 -0.368669 -2.469987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389260 0.000000 3 C 2.412395 1.389239 0.000000 4 C 2.020406 2.676665 3.146898 0.000000 5 C 2.676856 2.879196 2.677382 1.389186 0.000000 6 C 3.146855 2.677096 2.021268 2.412145 1.389252 7 H 1.075996 2.130289 3.378565 2.457189 3.479674 8 H 2.121241 1.075856 2.121201 3.199322 3.574004 9 H 3.199539 3.574035 3.200090 2.121233 1.075854 10 H 3.447822 2.776789 2.392667 2.705109 2.127231 11 H 4.036910 3.479981 2.458044 3.378431 2.130381 12 H 1.074246 2.127250 2.705468 2.392166 2.776765 13 H 3.378424 2.130064 1.075987 4.036686 3.480204 14 H 2.705681 2.127346 1.074242 3.448326 2.777503 15 H 2.392619 2.777071 3.448357 1.074232 2.127120 16 H 2.456806 3.479269 4.036683 1.075980 2.130170 6 7 8 9 10 6 C 0.000000 7 H 4.036808 0.000000 8 H 3.199770 2.437661 0.000000 9 H 2.121286 4.042891 4.424070 0.000000 10 H 1.074243 4.164969 2.921573 3.056400 0.000000 11 H 1.075989 5.000529 4.043170 2.437888 1.801391 12 H 3.448004 1.801421 3.056364 2.921537 4.022626 13 H 2.458061 4.251571 2.437251 4.043606 2.546256 14 H 2.392957 3.756755 3.056395 2.922384 3.106922 15 H 2.705224 2.546305 2.921814 3.056246 2.555377 16 H 3.378335 2.631219 4.042506 2.437573 3.756257 11 12 13 14 15 11 H 0.000000 12 H 4.165297 0.000000 13 H 2.632734 3.756554 0.000000 14 H 2.546684 2.556021 1.801550 0.000000 15 H 3.756318 3.106844 4.165194 4.023322 0.000000 16 H 4.251704 2.545407 5.000216 4.165319 1.801380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976439 1.206661 0.256719 2 6 0 -1.412466 0.000741 -0.277772 3 6 0 -0.978127 -1.205734 0.256787 4 6 0 0.977627 1.205544 -0.256765 5 6 0 1.412614 -0.000623 0.277823 6 6 0 0.976827 -1.206601 -0.256711 7 1 0 -1.299673 2.126559 -0.198338 8 1 0 -1.804103 0.000964 -1.279813 9 1 0 1.804296 -0.000722 1.279845 10 1 0 0.822324 -1.278123 -1.317377 11 1 0 1.300174 -2.126543 0.198160 12 1 0 -0.822134 1.278276 1.317410 13 1 0 -1.302476 -2.125011 -0.198706 14 1 0 -0.824036 -1.277744 1.317479 15 1 0 0.823948 1.277254 -1.317527 16 1 0 1.301465 2.125161 0.198389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908237 4.0328195 2.4714090 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 231.7521579559 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\boat_opt_QST2_anti_2_Ci.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=4724635. 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) = -231.619322396 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. 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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.16D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.78D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.01D-08 6.83D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.06D-09 1.56D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-10 3.66D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D-12 5.54D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.98D-14 9.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+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=4700965. 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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03228 -0.95518 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74766 -0.65470 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50790 -0.50751 -0.50301 Alpha occ. eigenvalues -- -0.47902 -0.33704 -0.28111 Alpha virt. eigenvalues -- 0.14419 0.20666 0.28004 0.28800 0.30974 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34104 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41866 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57358 0.88000 0.88839 0.89361 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98266 1.06963 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12131 1.14691 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29575 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61259 1.62741 1.67670 Alpha virt. eigenvalues -- 1.77704 1.95817 2.00055 2.28229 2.30795 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373094 0.438276 -0.112818 0.093515 -0.055809 -0.018444 2 C 0.438276 5.303662 0.438633 -0.055814 -0.052618 -0.055721 3 C -0.112818 0.438633 5.372794 -0.018447 -0.055698 0.093174 4 C 0.093515 -0.055814 -0.018447 5.373121 0.438296 -0.112905 5 C -0.055809 -0.052618 -0.055698 0.438296 5.303681 0.438660 6 C -0.018444 -0.055721 0.093174 -0.112905 0.438660 5.372742 7 H 0.387646 -0.044459 0.003383 -0.010557 0.001083 0.000187 8 H -0.042378 0.407680 -0.042372 0.000216 0.000011 0.000217 9 H 0.000218 0.000010 0.000213 -0.042374 0.407679 -0.042359 10 H 0.000461 -0.006386 -0.020968 0.000555 -0.049762 0.397081 11 H 0.000187 0.001079 -0.010511 0.003384 -0.044451 0.387648 12 H 0.397076 -0.049742 0.000555 -0.021007 -0.006379 0.000461 13 H 0.003385 -0.044511 0.387653 0.000187 0.001079 -0.010505 14 H 0.000553 -0.049734 0.397084 0.000460 -0.006375 -0.020942 15 H -0.020983 -0.006383 0.000459 0.397085 -0.049754 0.000549 16 H -0.010575 0.001084 0.000187 0.387649 -0.044472 0.003387 7 8 9 10 11 12 1 C 0.387646 -0.042378 0.000218 0.000461 0.000187 0.397076 2 C -0.044459 0.407680 0.000010 -0.006386 0.001079 -0.049742 3 C 0.003383 -0.042372 0.000213 -0.020968 -0.010511 0.000555 4 C -0.010557 0.000216 -0.042374 0.000555 0.003384 -0.021007 5 C 0.001083 0.000011 0.407679 -0.049762 -0.044451 -0.006379 6 C 0.000187 0.000217 -0.042359 0.397081 0.387648 0.000461 7 H 0.471736 -0.002376 -0.000016 -0.000011 0.000000 -0.024080 8 H -0.002376 0.468723 0.000004 0.000397 -0.000016 0.002275 9 H -0.000016 0.000004 0.468720 0.002275 -0.002375 0.000398 10 H -0.000011 0.000397 0.002275 0.474446 -0.024095 -0.000005 11 H 0.000000 -0.000016 -0.002375 -0.024095 0.471733 -0.000011 12 H -0.024080 0.002275 0.000398 -0.000005 -0.000011 0.474419 13 H -0.000062 -0.002379 -0.000016 -0.000560 -0.000290 -0.000042 14 H -0.000042 0.002274 0.000397 0.000956 -0.000561 0.001855 15 H -0.000562 0.000398 0.002275 0.001858 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002379 -0.000042 -0.000062 -0.000564 13 14 15 16 1 C 0.003385 0.000553 -0.020983 -0.010575 2 C -0.044511 -0.049734 -0.006383 0.001084 3 C 0.387653 0.397084 0.000459 0.000187 4 C 0.000187 0.000460 0.397085 0.387649 5 C 0.001079 -0.006375 -0.049754 -0.044472 6 C -0.010505 -0.020942 0.000549 0.003387 7 H -0.000062 -0.000042 -0.000562 -0.000292 8 H -0.002379 0.002274 0.000398 -0.000016 9 H -0.000016 0.000397 0.002275 -0.002379 10 H -0.000560 0.000956 0.001858 -0.000042 11 H -0.000290 -0.000561 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000564 13 H 0.471771 -0.024078 -0.000011 0.000000 14 H -0.024078 0.474355 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474424 -0.024082 16 H 0.000000 -0.000011 -0.024082 0.471766 Mulliken charges: 1 1 C -0.433403 2 C -0.225055 3 C -0.433321 4 C -0.433365 5 C -0.225171 6 C -0.433230 7 H 0.218422 8 H 0.207346 9 H 0.207330 10 H 0.223799 11 H 0.218384 12 H 0.223832 13 H 0.218380 14 H 0.223815 15 H 0.223814 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 2 C -0.017709 3 C 0.008874 4 C 0.008871 5 C -0.017841 6 C 0.008953 APT charges: 1 1 C 0.084092 2 C -0.212254 3 C 0.084033 4 C 0.084302 5 C -0.212462 6 C 0.084294 7 H 0.017998 8 H 0.027435 9 H 0.027456 10 H -0.009745 11 H 0.018035 12 H -0.009726 13 H 0.018033 14 H -0.009688 15 H -0.009762 16 H 0.017960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092364 2 C -0.184819 3 C 0.092377 4 C 0.092500 5 C -0.185006 6 C 0.092584 Electronic spatial extent (au): = 569.9298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0003 Z= -0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3733 YY= -35.6416 ZZ= -36.8763 XY= 0.0043 XZ= 2.0237 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3222 ZZ= 2.0874 XY= 0.0043 XZ= 2.0237 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0032 YYY= 0.0004 ZZZ= 0.0002 XYY= -0.0011 XXY= -0.0025 XXZ= -0.0011 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7223 YYYY= -308.1910 ZZZZ= -86.5024 XXXY= 0.0286 XXXZ= 13.2313 YYYX= 0.0011 YYYZ= -0.0029 ZZZX= 2.6527 ZZZY= -0.0030 XXYY= -111.4831 XXZZ= -73.4739 YYZZ= -68.8270 XXYZ= -0.0034 YYXZ= 4.0215 ZZXY= 0.0055 N-N= 2.317521579559D+02 E-N=-1.001845056820D+03 KE= 2.312265496428D+02 Exact polarizability: 64.160 0.004 70.946 5.795 -0.002 49.768 Approx polarizability: 63.861 0.003 69.200 7.394 -0.003 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8918 -3.5100 0.0009 0.0011 0.0013 2.7687 Low frequencies --- 4.3170 209.5365 395.7626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0377302 2.5575415 0.4528437 Diagonal vibrational hyperpolarizability: -0.0311088 0.0725247 -0.0018103 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8918 209.5365 395.7626 Red. masses -- 9.8878 2.2191 6.7634 Frc consts -- 3.8971 0.0574 0.6241 IR Inten -- 5.8416 1.5751 0.0000 Raman Activ -- 0.0007 0.0000 16.9589 Depolar (P) -- 0.3064 0.7365 0.3827 Depolar (U) -- 0.4691 0.8483 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 6 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 9 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 13 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 14 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1052 422.0220 497.0984 Red. masses -- 4.3759 1.9980 1.8038 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0001 6.3558 0.0000 Raman Activ -- 17.2318 0.0000 3.8811 Depolar (P) -- 0.7500 0.7491 0.5428 Depolar (U) -- 0.8571 0.8566 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 6 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 14 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0055 574.6746 876.1217 Red. masses -- 1.5776 2.6370 1.6025 Frc consts -- 0.2591 0.5131 0.7247 IR Inten -- 1.2920 0.0000 171.4714 Raman Activ -- 0.0000 36.1816 0.0001 Depolar (P) -- 0.7423 0.7495 0.7340 Depolar (U) -- 0.8521 0.8568 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 6 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 10 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.12 12 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 13 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.12 14 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 15 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6222 905.0748 909.5213 Red. masses -- 1.3911 1.1814 1.1446 Frc consts -- 0.6298 0.5702 0.5579 IR Inten -- 0.0002 30.2263 0.0030 Raman Activ -- 9.7562 0.0002 0.7413 Depolar (P) -- 0.7224 0.3399 0.7500 Depolar (U) -- 0.8388 0.5073 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 2 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 5 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 10 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 11 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 14 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 15 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.0574 1087.2071 1097.1195 Red. masses -- 1.2972 1.9460 1.2732 Frc consts -- 0.7937 1.3553 0.9029 IR Inten -- 3.4874 0.0001 38.4998 Raman Activ -- 0.0001 36.3074 0.0001 Depolar (P) -- 0.2519 0.1281 0.3683 Depolar (U) -- 0.4024 0.2271 0.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 7 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 9 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.24 0.08 0.05 13 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 14 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3338 1135.3835 1137.1376 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2931 0.7817 IR Inten -- 0.0001 4.2956 2.7715 Raman Activ -- 3.5570 0.0000 0.0000 Depolar (P) -- 0.7500 0.6991 0.5065 Depolar (U) -- 0.8571 0.8229 0.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 8 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 10 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 11 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 12 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 13 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 14 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 15 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 16 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8671 1221.8864 1247.2023 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0053 1.0300 1.1301 IR Inten -- 0.0000 0.0001 0.0007 Raman Activ -- 20.9659 12.5510 7.7187 Depolar (P) -- 0.6639 0.0858 0.7500 Depolar (U) -- 0.7980 0.1581 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.06 0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.06 -0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.02 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 9 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 10 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.34 0.05 -0.05 11 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.35 0.06 -0.09 12 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 13 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.35 -0.06 -0.09 14 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 15 1 0.16 0.00 -0.01 0.44 0.03 -0.12 -0.33 0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1266.9990 1367.8582 1391.5942 Red. masses -- 1.3424 1.4596 1.8729 Frc consts -- 1.2696 1.6090 2.1369 IR Inten -- 6.1792 2.9415 0.0000 Raman Activ -- 0.0009 0.0002 23.8825 Depolar (P) -- 0.7372 0.1576 0.2104 Depolar (U) -- 0.8487 0.2722 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 12 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 14 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 15 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 16 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8915 1414.4378 1575.2323 Red. masses -- 1.3657 1.9619 1.4007 Frc consts -- 1.6040 2.3126 2.0477 IR Inten -- 0.0010 1.1719 4.9191 Raman Activ -- 26.1038 0.0223 0.0000 Depolar (P) -- 0.7500 0.7465 0.3458 Depolar (U) -- 0.8571 0.8548 0.5138 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 10 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 11 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 13 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 1 -0.08 0.21 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 15 1 0.07 -0.19 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9752 1677.7653 1679.5027 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8905 2.3755 2.0328 IR Inten -- 0.0000 0.1972 11.5247 Raman Activ -- 18.3435 0.0008 0.0124 Depolar (P) -- 0.7500 0.7037 0.7472 Depolar (U) -- 0.8571 0.8261 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.05 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 6 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.16 0.33 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 12 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.08 0.34 -0.05 13 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.33 14 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.08 -0.33 -0.05 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.7430 1732.0832 3299.2342 Red. masses -- 1.2186 2.5172 1.0605 Frc consts -- 2.0282 4.4494 6.8010 IR Inten -- 0.0077 0.0000 19.0097 Raman Activ -- 18.7268 3.3502 0.0086 Depolar (P) -- 0.7470 0.7500 0.1872 Depolar (U) -- 0.8552 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 6 6 -0.01 -0.06 -0.04 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 10 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 11 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 12 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 13 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 -0.11 -0.32 -0.17 14 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 0.04 -0.01 0.26 15 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 16 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 -0.11 -0.32 -0.16 34 35 36 A A A Frequencies -- 3299.7299 3304.0138 3306.0849 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8400 6.8075 IR Inten -- 0.0016 0.0012 42.1217 Raman Activ -- 48.6541 148.4871 0.0028 Depolar (P) -- 0.7499 0.2707 0.6498 Depolar (U) -- 0.8571 0.4260 0.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 8 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 10 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 -0.06 -0.02 -0.34 11 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 12 1 0.05 0.01 0.32 -0.04 -0.01 -0.22 -0.05 -0.01 -0.33 13 1 0.11 0.32 0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 14 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 0.05 -0.02 0.33 15 1 0.05 -0.01 0.32 0.04 -0.01 0.23 0.06 -0.02 0.34 16 1 -0.11 -0.32 -0.17 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8512 3319.4446 3372.5059 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4693 IR Inten -- 26.5907 0.0017 6.2549 Raman Activ -- 0.0177 320.5863 0.0012 Depolar (P) -- 0.1580 0.1409 0.7035 Depolar (U) -- 0.2729 0.2470 0.8259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 5 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 9 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 10 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.36 13 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 14 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.36 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1301 3378.4912 3383.0054 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4890 7.4995 IR Inten -- 0.0004 0.0002 43.2988 Raman Activ -- 124.2835 93.8614 0.0016 Depolar (P) -- 0.6449 0.7470 0.6827 Depolar (U) -- 0.7841 0.8552 0.8114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 -0.03 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.11 -0.32 0.15 -0.08 0.24 -0.11 -0.09 0.27 -0.13 8 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 10 1 -0.07 -0.03 -0.40 0.05 0.02 0.32 -0.06 -0.03 -0.36 11 1 -0.11 0.32 -0.15 0.08 -0.24 0.11 -0.09 0.27 -0.13 12 1 0.07 0.03 0.40 -0.05 -0.02 -0.32 -0.06 -0.03 -0.36 13 1 0.08 0.24 0.12 0.11 0.31 0.15 -0.09 -0.27 -0.13 14 1 0.05 -0.02 0.29 0.06 -0.03 0.42 -0.06 0.03 -0.36 15 1 -0.05 0.02 -0.29 -0.06 0.03 -0.42 -0.06 0.03 -0.36 16 1 -0.08 -0.24 -0.12 -0.11 -0.32 -0.15 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11926 447.51351 730.24788 X 0.99990 0.00034 0.01380 Y -0.00034 1.00000 0.00000 Z -0.01380 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19354 0.11861 Rotational constants (GHZ): 4.59082 4.03282 2.47141 1 imaginary frequencies ignored. Zero-point vibrational energy 400703.0 (Joules/Mol) 95.77032 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.41 603.00 607.19 715.21 (Kelvin) 759.68 826.83 1260.54 1261.26 1302.20 1308.60 1466.19 1564.25 1578.51 1593.20 1633.56 1636.09 1675.98 1758.02 1794.44 1822.93 1968.04 2002.19 2031.39 2035.06 2266.41 2310.64 2413.93 2416.43 2418.21 2492.08 4746.86 4747.57 4753.73 4756.71 4772.20 4775.93 4852.28 4860.37 4860.89 4867.38 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.851 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816509D-57 -57.088039 -131.450068 Total V=0 0.129422D+14 13.112008 30.191515 Vib (Bot) 0.217729D-69 -69.662083 -160.402875 Vib (Bot) 1 0.948060D+00 -0.023164 -0.053337 Vib (Bot) 2 0.451754D+00 -0.345098 -0.794617 Vib (Bot) 3 0.419249D+00 -0.377528 -0.869290 Vib (Bot) 4 0.415423D+00 -0.381509 -0.878458 Vib (Bot) 5 0.331475D+00 -0.479549 -1.104202 Vib (Bot) 6 0.303455D+00 -0.517906 -1.192522 Vib (Bot) 7 0.266575D+00 -0.574180 -1.322098 Vib (V=0) 0.345115D+01 0.537964 1.238709 Vib (V=0) 1 0.157183D+01 0.196405 0.452240 Vib (V=0) 2 0.117386D+01 0.069615 0.160294 Vib (V=0) 3 0.115251D+01 0.061645 0.141942 Vib (V=0) 4 0.115006D+01 0.060720 0.139813 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108488D+01 0.035382 0.081470 Vib (V=0) 7 0.106662D+01 0.028011 0.064498 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128306D+06 5.108247 11.762173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072897 -0.000039895 -0.000101154 2 6 -0.000041578 0.000004104 0.000093779 3 6 0.000083427 0.000032435 -0.000037813 4 6 0.000154534 0.000051092 -0.000078129 5 6 -0.000088601 -0.000049812 0.000181360 6 6 -0.000031772 0.000015235 -0.000062992 7 1 -0.000009518 0.000018430 0.000014227 8 1 0.000004274 -0.000004233 0.000000978 9 1 -0.000003144 0.000003376 0.000003475 10 1 0.000010845 -0.000001088 0.000002444 11 1 0.000028530 -0.000035072 -0.000002982 12 1 0.000011029 -0.000001334 0.000010581 13 1 -0.000032098 -0.000003304 -0.000007925 14 1 -0.000018135 0.000009061 -0.000015903 15 1 0.000026936 0.000013736 0.000013425 16 1 -0.000021832 -0.000012730 -0.000013371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181360 RMS 0.000051019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185754 RMS 0.000028378 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 --- -0.27716 0.00749 0.00888 0.01580 0.01604 Eigenvalues --- 0.01703 0.02539 0.02689 0.02834 0.02950 Eigenvalues --- 0.03103 0.03642 0.03926 0.04880 0.05159 Eigenvalues --- 0.05725 0.07218 0.07922 0.08185 0.08290 Eigenvalues --- 0.08510 0.08843 0.09569 0.14241 0.14940 Eigenvalues --- 0.15543 0.16606 0.29208 0.38964 0.39051 Eigenvalues --- 0.39058 0.39123 0.39258 0.39440 0.39647 Eigenvalues --- 0.39761 0.39762 0.39919 0.46498 0.47699 Eigenvalues --- 0.53277 0.59837 Eigenvectors required to have negative eigenvalues: A16 A1 A10 A25 R5 1 -0.25447 -0.25445 0.25434 0.25428 0.24266 R13 R1 R10 A2 A20 1 0.24265 -0.24258 -0.24257 0.15548 0.15542 Angle between quadratic step and forces= 76.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030502 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00007 0.00000 0.00002 0.00002 2.62534 R2 5.94669 -0.00005 0.00000 -0.00036 -0.00036 5.94634 R3 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62528 -0.00007 0.00000 0.00006 0.00006 2.62534 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 5.94677 -0.00004 0.00000 -0.00044 -0.00044 5.94634 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R10 2.62518 0.00019 0.00000 0.00016 0.00016 2.62534 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R13 2.62531 -0.00006 0.00000 0.00003 0.00003 2.62534 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00790 0.00001 0.00000 -0.00012 -0.00012 1.00778 A2 2.07728 -0.00002 0.00000 -0.00021 -0.00021 2.07707 A3 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A4 2.45449 -0.00001 0.00000 -0.00016 -0.00016 2.45433 A5 1.69417 0.00000 0.00000 0.00020 0.00020 1.69437 A6 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 A7 2.10328 0.00000 0.00000 -0.00013 -0.00013 2.10314 A8 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A9 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A10 1.00756 -0.00005 0.00000 0.00022 0.00022 1.00778 A11 2.07696 0.00003 0.00000 0.00011 0.00011 2.07708 A12 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07474 A13 2.45420 0.00001 0.00000 0.00013 0.00013 2.45433 A14 1.69446 -0.00001 0.00000 -0.00009 -0.00009 1.69437 A15 1.98663 0.00000 0.00000 -0.00012 -0.00012 1.98651 A16 1.00808 -0.00001 0.00000 -0.00029 -0.00029 1.00778 A17 1.69450 0.00000 0.00000 -0.00013 -0.00013 1.69437 A18 2.45420 0.00000 0.00000 0.00013 0.00013 2.45433 A19 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474 A20 2.07722 0.00000 0.00000 -0.00014 -0.00014 2.07708 A21 1.98637 0.00000 0.00000 0.00015 0.00015 1.98651 A22 2.10299 0.00002 0.00000 0.00015 0.00015 2.10314 A23 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A24 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A25 1.00773 -0.00005 0.00000 0.00005 0.00005 1.00778 A26 1.69399 0.00000 0.00000 0.00039 0.00039 1.69437 A27 2.45469 0.00000 0.00000 -0.00036 -0.00036 2.45433 A28 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A29 2.07746 0.00002 0.00000 -0.00038 -0.00038 2.07707 A30 1.98636 0.00000 0.00000 0.00016 0.00016 1.98651 D1 0.76353 -0.00002 0.00000 -0.00037 -0.00037 0.76316 D2 -2.02380 0.00000 0.00000 -0.00016 -0.00016 -2.02396 D3 3.10319 -0.00002 0.00000 -0.00050 -0.00050 3.10268 D4 0.31586 0.00000 0.00000 -0.00029 -0.00029 0.31556 D5 -0.62453 -0.00002 0.00000 -0.00051 -0.00051 -0.62503 D6 2.87133 0.00000 0.00000 -0.00029 -0.00029 2.87103 D7 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D8 1.05053 -0.00001 0.00000 0.00011 0.00011 1.05064 D9 -1.43507 -0.00002 0.00000 -0.00045 -0.00045 -1.43552 D10 1.43517 0.00001 0.00000 0.00035 0.00035 1.43552 D11 -0.65595 0.00001 0.00000 0.00052 0.00052 -0.65543 D12 -3.14155 -0.00001 0.00000 -0.00004 -0.00004 -3.14159 D13 -1.05056 0.00001 0.00000 -0.00008 -0.00008 -1.05064 D14 3.14151 0.00000 0.00000 0.00009 0.00009 3.14159 D15 0.65590 -0.00002 0.00000 -0.00047 -0.00047 0.65543 D16 -0.76336 0.00003 0.00000 0.00020 0.00020 -0.76316 D17 -3.10273 0.00004 0.00000 0.00004 0.00004 -3.10268 D18 0.62472 -0.00001 0.00000 0.00031 0.00031 0.62503 D19 2.02398 0.00002 0.00000 -0.00002 -0.00002 2.02396 D20 -0.31539 0.00002 0.00000 -0.00018 -0.00018 -0.31556 D21 -2.87113 -0.00003 0.00000 0.00010 0.00010 -2.87103 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -1.05099 0.00001 0.00000 0.00035 0.00035 -1.05064 D24 1.43487 0.00002 0.00000 0.00065 0.00065 1.43552 D25 -1.43591 -0.00001 0.00000 0.00039 0.00039 -1.43552 D26 0.65471 0.00000 0.00000 0.00072 0.00072 0.65543 D27 3.14057 0.00001 0.00000 0.00103 0.00103 -3.14159 D28 1.05049 -0.00001 0.00000 0.00015 0.00015 1.05064 D29 3.14111 0.00000 0.00000 0.00048 0.00048 3.14159 D30 -0.65622 0.00000 0.00000 0.00078 0.00078 -0.65543 D31 0.76332 0.00001 0.00000 -0.00016 -0.00016 0.76316 D32 -2.02382 0.00001 0.00000 -0.00014 -0.00014 -2.02396 D33 -0.62535 0.00002 0.00000 0.00032 0.00032 -0.62503 D34 2.87069 0.00002 0.00000 0.00034 0.00034 2.87103 D35 3.10269 0.00001 0.00000 -0.00001 -0.00001 3.10268 D36 0.31555 0.00001 0.00000 0.00001 0.00001 0.31556 D37 -0.76318 0.00002 0.00000 0.00002 0.00002 -0.76316 D38 0.62451 -0.00001 0.00000 0.00052 0.00052 0.62503 D39 -3.10300 0.00004 0.00000 0.00032 0.00032 -3.10268 D40 2.02396 0.00002 0.00000 0.00000 0.00000 2.02396 D41 -2.87154 -0.00001 0.00000 0.00050 0.00050 -2.87103 D42 -0.31586 0.00004 0.00000 0.00030 0.00030 -0.31556 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-8.125916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1469 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1469 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7486 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0197 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8701 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6319 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.069 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5088 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1906 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1886 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.729 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0011 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8811 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6152 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0856 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8256 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7585 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0877 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6155 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8652 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0159 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8104 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4924 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.196 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1955 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7386 -DE/DX = -0.0001 ! ! A26 A(1,6,10) 97.0583 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6436 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8692 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0294 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8098 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7468 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0972 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7827 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.515 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9969 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.191 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2236 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.229 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5832 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9977 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1928 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.995 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5804 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7371 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.773 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.7937 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9656 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0703 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5036 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9992 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2171 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2121 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2717 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.512 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0588 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1887 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9724 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5984 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7352 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9561 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8302 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4785 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7712 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0799 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7272 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7816 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7889 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9642 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.527 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|JL8913|09-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op timisation of TS of dihexene anit 2 Ci QST2||0,1|C,1.500824509,-0.1020 64483,-0.4609414511|C,1.133740303,0.4804758028,0.745681181|C,0.1813316 695,-0.1213538818,1.5585183768|C,-0.1810070927,0.1213568438,-1.5580129 393|C,-1.1337794329,-0.4805944853,-0.745783118|C,-1.5010995672,0.10195 42848,0.4607548266|H,2.2144476862,0.402620824,-1.0884783588|H,1.331336 3463,1.5288364772,0.8848298133|H,-1.3313465837,-1.528940899,-0.8850609 329|H,-1.546343379,1.1732005424,0.5269560707|H,-2.2148636984,-0.402564 4354,1.0882537569|H,1.5462869134,-1.1733066652,-0.527111455|H,-0.11121 05506,0.369083497,2.4704598353|H,0.1483298755,-1.1937242738,1.61264159 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 13:56:26 2016.