Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2696. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ optimisation_boatTS_qst2 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21686 -2.05609 1.76892 C -0.31914 -1.11936 1.54789 C -0.50082 0.04181 0.60167 C 0.58705 -0.29715 -0.45313 C 1.13586 -1.57272 0.13711 C 1.04332 -2.76033 -0.42256 H -2.17693 -2.04612 1.28616 H -1.03188 -2.87047 2.44324 H 0.63218 -1.16321 2.05072 H -1.49512 0.08163 0.16981 H -0.30637 1.00065 1.07204 H 1.33165 0.49027 -0.51618 H 0.16999 -0.43719 -1.44467 H 1.61847 -1.47052 1.09442 H 0.56931 -2.90181 -1.37659 H 1.43947 -3.6405 0.04702 ---------------------------- Optimisation of anti2 - QST2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5115 -0.04514 -0.61203 C 0.32983 1.11603 -1.55824 C 1.22755 2.05276 -1.77928 C -1.03264 2.757 0.4122 C -1.12518 1.56939 -0.14747 C -0.57637 0.29382 0.44277 H 1.5058 -0.08496 -0.18017 H 0.31705 -1.00398 -1.0824 H -0.6215 1.15988 -2.06108 H 2.18761 2.04279 -1.29652 H 1.04256 2.86714 -2.4536 H -1.42879 3.63718 -0.05738 H -0.55862 2.89848 1.36623 H -1.60779 1.46719 -1.10477 H -0.1593 0.43386 1.43432 H -1.32096 -0.4936 0.50583 Iteration 1 RMS(Cart)= 0.07170354 RMS(Int)= 0.62639635 Iteration 2 RMS(Cart)= 0.04808411 RMS(Int)= 0.62384938 Iteration 3 RMS(Cart)= 0.04613258 RMS(Int)= 0.62420943 Iteration 4 RMS(Cart)= 0.04104066 RMS(Int)= 0.62743196 Iteration 5 RMS(Cart)= 0.03685910 RMS(Int)= 0.63274895 Iteration 6 RMS(Cart)= 0.03351399 RMS(Int)= 0.63899865 Iteration 7 RMS(Cart)= 0.03184499 RMS(Int)= 0.64368622 Iteration 8 RMS(Cart)= 0.00310566 RMS(Int)= 0.64571163 Iteration 9 RMS(Cart)= 0.00124778 RMS(Int)= 0.64646816 Iteration 10 RMS(Cart)= 0.00047109 RMS(Int)= 0.64674858 Iteration 11 RMS(Cart)= 0.00018090 RMS(Int)= 0.64685261 Iteration 12 RMS(Cart)= 0.00007127 RMS(Int)= 0.64689132 Iteration 13 RMS(Cart)= 0.00002907 RMS(Int)= 0.64690579 Iteration 14 RMS(Cart)= 0.00001236 RMS(Int)= 0.64691122 Iteration 15 RMS(Cart)= 0.00000547 RMS(Int)= 0.64691328 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.64691407 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.64691437 Iteration 18 RMS(Cart)= 0.00000057 RMS(Int)= 0.64691449 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.64691454 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64691456 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64691457 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64691457 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64691457 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64691457 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691457 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691457 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64691457 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6645 0.1821 0.1773 0.9738 2 6.0962 4.5483 -1.5810 -1.5479 0.9791 3 2.0308 2.0404 0.0096 0.0096 4 2.0284 2.0399 0.0115 0.0115 1.0000 5 2.8513 2.6736 -0.1821 -0.1777 0.9762 6 2.0351 2.0351 0.0000 0.0000 7 2.9342 4.4822 1.5810 1.5479 0.9791 8 2.0499 2.0404 -0.0096 -0.0096 9 2.0514 2.0399 -0.0115 -0.0115 1.0000 10 2.8513 2.6736 -0.1821 -0.1777 0.9762 11 2.0514 2.0399 -0.0115 -0.0115 1.0000 12 2.0499 2.0404 -0.0096 -0.0096 13 2.4871 2.6645 0.1821 0.1773 0.9738 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4261 0.3132 0.3072 0.9808 18 2.1262 2.0908 -0.0783 -0.0354 0.4518 19 2.1270 2.1096 -0.0797 -0.0173 0.2177 20 1.8995 1.9246 0.0304 0.0252 0.8272 21 1.7117 1.7272 0.1146 0.0156 0.1360 22 2.0300 2.0091 -0.0750 -0.0209 0.2782 23 2.1784 2.1786 0.0000 0.0002 24 2.0888 2.0530 -0.0365 -0.0358 0.9816 25 2.0158 2.0516 0.0365 0.0357 0.9790 26 1.7453 1.4391 -0.3132 -0.3062 0.9778 27 1.9696 2.0756 0.0783 0.1060 1.3537 28 1.9676 2.0947 0.0797 0.1271 1.5951 29 1.9603 1.9180 -0.0304 -0.0423 1.3895 30 1.9409 1.9080 -0.1146 -0.0328 0.2864 31 1.8800 1.9460 0.0750 0.0661 0.8808 32 1.7453 1.4391 -0.3132 -0.3062 0.9778 33 1.9409 1.9080 -0.1146 -0.0328 0.2864 34 1.9603 1.9180 -0.0304 -0.0423 1.3895 35 1.9676 2.0947 0.0797 0.1271 1.5951 36 1.9696 2.0756 0.0783 0.1060 1.3537 37 1.8800 1.9460 0.0750 0.0661 0.8808 38 2.1784 2.1786 0.0000 0.0002 39 2.0158 2.0516 0.0365 0.0357 0.9790 40 2.0888 2.0530 -0.0365 -0.0358 0.9816 41 1.1190 1.4261 0.3132 0.3072 0.9808 42 1.8995 1.9246 0.0304 0.0252 0.8272 43 1.7117 1.7272 0.1146 0.0156 0.1360 44 2.1262 2.0908 -0.0783 -0.0354 0.4518 45 2.1270 2.1096 -0.0797 -0.0173 0.2177 46 2.0300 2.0091 -0.0750 -0.0209 0.2782 47 1.6733 1.8369 0.1640 0.1635 0.9972 48 -1.4497 -1.2932 0.1637 0.1565 0.9564 49 -0.0188 -0.0597 -0.0329 -0.0409 1.2421 50 3.1413 3.0934 -0.0333 -0.0479 1.4401 51 3.1259 -2.7790 -2.6727 -5.9049 2.2094 52 0.0029 0.3741 0.4686 0.3712 0.7923 53 0.0000 0.0000 0.0000 0.0000 54 -2.0418 -2.0732 -0.0255 -0.0314 1.2318 55 2.1222 2.0967 -0.0201 -0.0255 1.2723 56 2.0418 2.0732 0.0255 0.0314 1.2318 57 0.0000 0.0000 0.0000 0.0000 58 -2.1192 -2.1133 0.0054 0.0059 59 -2.1222 -2.0967 0.0201 0.0255 1.2723 60 2.1192 2.1133 -0.0054 -0.0059 61 0.0000 0.0000 0.0000 0.0000 62 -2.0013 -1.8434 0.1640 0.1579 0.9629 63 0.0847 0.0521 -0.0329 -0.0326 0.9908 64 2.2194 2.5549 -2.6727 0.3355 -0.1255 65 1.1224 1.2866 0.1637 0.1643 1.0037 66 -3.0748 -3.1011 -0.0333 -0.0263 0.7901 67 -0.9401 -0.5983 0.4686 0.3418 0.7294 68 0.0000 0.0000 0.0000 0.0000 69 -2.0821 -2.0810 -0.0201 0.0011 -0.0566 70 2.0928 2.0611 -0.0255 -0.0316 1.2421 71 -2.0928 -2.0611 0.0255 0.0316 1.2421 72 2.1083 2.1411 0.0054 0.0328 73 0.0000 0.0000 0.0000 0.0000 74 2.0821 2.0810 0.0201 -0.0011 -0.0566 75 0.0000 0.0000 0.0000 0.0000 76 -2.1083 -2.1411 -0.0054 -0.0328 77 2.0013 1.8434 -0.1640 -0.1579 0.9629 78 -1.1224 -1.2866 -0.1637 -0.1643 1.0037 79 -2.2194 -2.5549 2.6727 -0.3355 -0.1255 80 0.9401 0.5983 -0.4686 -0.3418 0.7294 81 -0.0847 -0.0521 0.0329 0.0326 0.9908 82 3.0748 3.1011 0.0333 0.0263 0.7901 83 -1.6733 -1.8369 -0.1640 -0.1635 0.9972 84 0.0188 0.0597 0.0329 0.0409 1.2421 85 -3.1259 2.7790 2.6727 5.9049 2.2094 86 1.4497 1.2932 -0.1637 -0.1565 0.9564 87 -3.1413 -3.0934 0.0333 0.0479 1.4401 88 -0.0029 -0.3741 -0.4686 -0.3712 0.7923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4069 3.226 1.5527 estimate D2E/DX2 ! ! R3 R(1,7) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R4 R(1,8) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3719 1.5527 3.226 estimate D2E/DX2 ! ! R8 R(3,10) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R9 R(3,11) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R10 R(4,5) 1.4148 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,12) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(4,13) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R13 R(5,6) 1.41 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,15) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,16) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7118 64.1132 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.796 121.8239 112.8471 estimate D2E/DX2 ! ! A3 A(2,1,8) 120.8727 121.8666 112.7338 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.2734 108.8308 112.3186 estimate D2E/DX2 ! ! A5 A(6,1,8) 98.9638 98.0706 111.2029 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.1136 116.3092 107.7137 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8241 124.8139 124.8139 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.6276 119.6788 115.4995 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.5452 115.4995 119.6788 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4557 100.0 64.1132 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.9232 112.8471 121.8239 estimate D2E/DX2 ! ! A12 A(2,3,11) 120.0175 112.7338 121.8666 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.8955 112.3186 108.8308 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.3222 111.2029 98.0706 estimate D2E/DX2 ! ! A15 A(10,3,11) 111.4993 107.7137 116.3092 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4557 100.0 64.1132 estimate D2E/DX2 ! ! A17 A(3,4,12) 109.3222 111.2029 98.0706 estimate D2E/DX2 ! ! A18 A(3,4,13) 109.8955 112.3186 108.8308 estimate D2E/DX2 ! ! A19 A(5,4,12) 120.0175 112.7338 121.8666 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.9232 112.8471 121.8239 estimate D2E/DX2 ! ! A21 A(12,4,13) 111.4993 107.7137 116.3092 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8241 124.8139 124.8139 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.5452 115.4995 119.6788 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.6276 119.6788 115.4995 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7118 64.1132 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 110.2734 108.8308 112.3186 estimate D2E/DX2 ! ! A27 A(1,6,16) 98.9638 98.0706 111.2029 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.796 121.8239 112.8471 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.8727 121.8666 112.7338 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.1136 116.3092 107.7137 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2458 95.8753 114.6684 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -74.0925 -83.0608 -64.3075 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -3.4222 -1.079 -4.8521 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 177.2394 179.9849 176.172 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -159.2247 179.1028 -127.163 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 21.437 0.1668 53.8611 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -118.7842 -116.986 -119.9058 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 120.1312 121.5931 119.2951 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 118.7842 116.986 119.9058 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,16) -121.0846 -121.4209 -120.7992 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -120.1312 -121.5931 -119.2951 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 121.0846 121.4209 120.7992 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6205 -114.6684 -95.8753 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 2.9829 4.8521 1.079 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 146.3833 127.163 -179.1028 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 73.7184 64.3075 83.0608 estimate D2E/DX2 ! ! D20 D(9,2,3,10) -177.6782 -176.172 -179.9849 estimate D2E/DX2 ! ! D21 D(9,2,3,11) -34.2778 -53.8611 -0.1668 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -119.23 -119.2951 -121.5931 estimate D2E/DX2 ! ! D24 D(2,3,4,13) 118.0924 119.9058 116.986 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -118.0924 -119.9058 -116.986 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 122.6776 120.7992 121.4209 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 119.23 119.2951 121.5931 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) -122.6776 -120.7992 -121.4209 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6205 114.6684 95.8753 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -73.7184 -64.3075 -83.0608 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -146.3833 -127.163 179.1028 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 34.2778 53.8611 0.1668 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -2.9829 -4.8521 -1.079 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 177.6782 176.172 179.9849 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2458 -95.8753 -114.6684 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 3.4222 1.079 4.8521 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 159.2247 -179.1028 127.163 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 74.0925 83.0608 64.3075 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -177.2394 -179.9849 -176.172 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -21.437 -0.1668 -53.8611 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987956 -2.256086 1.466368 2 6 0 -0.290262 -1.031123 1.493091 3 6 0 -0.748314 0.172500 0.907326 4 6 0 0.913455 -0.345285 -0.703927 5 6 0 1.111224 -1.467807 0.134210 6 6 0 0.698331 -2.781511 -0.168658 7 1 0 -1.969872 -2.304639 1.019993 8 1 0 -0.772661 -3.031964 2.185335 9 1 0 0.666596 -1.012061 1.986903 10 1 0 -1.721319 0.188381 0.439590 11 1 0 -0.515570 1.120308 1.368565 12 1 0 1.646685 0.446578 -0.727961 13 1 0 0.455307 -0.489827 -1.670869 14 1 0 1.604588 -1.304327 1.077425 15 1 0 0.240643 -2.993406 -1.123325 16 1 0 1.149304 -3.630823 0.321795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409974 0.000000 3 C 2.503595 1.414794 0.000000 4 C 3.460738 2.597344 2.371859 0.000000 5 C 2.608177 2.000353 2.597344 1.414794 0.000000 6 C 2.406854 2.608177 3.460738 2.503595 1.409974 7 H 1.079707 2.160268 2.764257 3.889029 3.313314 8 H 1.079468 2.171468 3.449999 4.290579 3.194170 9 H 2.134502 1.076935 2.137906 2.783182 1.959049 10 H 2.750912 2.155222 1.079707 2.921381 3.295378 11 H 3.410682 2.166778 1.079468 2.912954 3.296730 12 H 4.365868 3.296730 2.912954 1.079468 2.166778 13 H 3.878780 3.295378 2.921381 1.079707 2.155222 14 H 2.788979 1.959049 2.783182 2.137906 1.076935 15 H 2.959664 3.313314 3.889029 2.764257 2.160268 16 H 2.787082 3.194170 4.290579 3.449999 2.171468 6 7 8 9 10 6 C 0.000000 7 H 2.959664 0.000000 8 H 2.787082 1.822179 0.000000 9 H 2.788979 3.091381 2.488140 0.000000 10 H 3.878780 2.571730 3.783939 3.088264 0.000000 11 H 4.365868 3.737212 4.239643 2.515324 1.784744 12 H 3.410682 4.868677 5.142060 3.233989 3.573975 13 H 2.750912 4.051639 4.779192 3.700901 3.106720 14 H 2.134502 3.712235 3.140622 1.338805 3.700901 15 H 1.079707 3.155091 3.460564 3.712235 4.051639 16 H 1.079468 3.460564 2.743240 3.140622 4.779192 11 12 13 14 15 11 H 0.000000 12 H 3.086208 0.000000 13 H 3.573975 1.784744 0.000000 14 H 3.233989 2.515324 3.088264 0.000000 15 H 4.868677 3.737212 2.571730 3.091381 0.000000 16 H 5.142060 4.239643 3.783939 2.488140 1.822179 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731915 1.029627 1.203427 2 6 0 -0.382797 0.190500 1.000177 3 6 0 -0.382797 -1.212047 1.185929 4 6 0 -0.382797 -1.212047 -1.185929 5 6 0 -0.382797 0.190500 -1.000177 6 6 0 0.731915 1.029627 -1.203427 7 1 0 1.655407 0.613735 1.577545 8 1 0 0.604918 2.088321 1.371620 9 1 0 -1.299363 0.649069 0.669403 10 1 0 0.512859 -1.690130 1.553360 11 1 0 -1.271751 -1.709477 1.543104 12 1 0 -1.271751 -1.709477 -1.543104 13 1 0 0.512859 -1.690130 -1.553360 14 1 0 -1.299363 0.649069 -0.669403 15 1 0 1.655407 0.613735 -1.577545 16 1 0 0.604918 2.088321 -1.371620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209077 3.9209716 2.3854325 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6564387320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.439986837 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17381 -11.17357 -11.17310 -11.17243 -11.16905 Alpha occ. eigenvalues -- -11.16819 -1.11058 -1.01776 -0.92898 -0.88009 Alpha occ. eigenvalues -- -0.81996 -0.71529 -0.66652 -0.61307 -0.60523 Alpha occ. eigenvalues -- -0.56926 -0.54029 -0.53875 -0.51154 -0.49115 Alpha occ. eigenvalues -- -0.45366 -0.27207 -0.24855 Alpha virt. eigenvalues -- 0.10727 0.11263 0.24315 0.29488 0.31175 Alpha virt. eigenvalues -- 0.31978 0.34904 0.35040 0.36257 0.36610 Alpha virt. eigenvalues -- 0.37161 0.39928 0.48484 0.50204 0.54437 Alpha virt. eigenvalues -- 0.58010 0.62542 0.82515 0.85924 0.95218 Alpha virt. eigenvalues -- 0.96848 0.98168 1.02395 1.03009 1.04027 Alpha virt. eigenvalues -- 1.04671 1.07234 1.11019 1.16488 1.23111 Alpha virt. eigenvalues -- 1.23353 1.26075 1.26849 1.31679 1.32258 Alpha virt. eigenvalues -- 1.35999 1.36219 1.36976 1.37547 1.38238 Alpha virt. eigenvalues -- 1.45050 1.45670 1.60626 1.62657 1.73077 Alpha virt. eigenvalues -- 1.77813 1.83158 2.06967 2.13521 2.38652 Alpha virt. eigenvalues -- 3.02348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280804 0.497698 -0.074896 -0.004449 -0.064115 -0.008943 2 C 0.497698 5.855063 0.439615 -0.060070 -0.503543 -0.064115 3 C -0.074896 0.439615 5.259115 0.071777 -0.060070 -0.004449 4 C -0.004449 -0.060070 0.071777 5.259115 0.439615 -0.074896 5 C -0.064115 -0.503543 -0.060070 0.439615 5.855063 0.497698 6 C -0.008943 -0.064115 -0.004449 -0.074896 0.497698 5.280804 7 H 0.396118 -0.051951 0.000306 0.000110 0.001140 -0.000454 8 H 0.391559 -0.049183 0.002065 -0.000028 0.000879 -0.001280 9 H -0.044352 0.420232 -0.044155 0.001360 -0.039520 0.001748 10 H 0.000060 -0.053786 0.394332 -0.001665 0.001310 0.000177 11 H 0.002038 -0.048443 0.390940 -0.002170 0.000394 -0.000015 12 H -0.000015 0.000394 -0.002170 0.390940 -0.048443 0.002038 13 H 0.000177 0.001310 -0.001665 0.394332 -0.053786 0.000060 14 H 0.001748 -0.039520 0.001360 -0.044155 0.420232 -0.044352 15 H -0.000454 0.001140 0.000110 0.000306 -0.051951 0.396118 16 H -0.001280 0.000879 -0.000028 0.002065 -0.049183 0.391559 7 8 9 10 11 12 1 C 0.396118 0.391559 -0.044352 0.000060 0.002038 -0.000015 2 C -0.051951 -0.049183 0.420232 -0.053786 -0.048443 0.000394 3 C 0.000306 0.002065 -0.044155 0.394332 0.390940 -0.002170 4 C 0.000110 -0.000028 0.001360 -0.001665 -0.002170 0.390940 5 C 0.001140 0.000879 -0.039520 0.001310 0.000394 -0.048443 6 C -0.000454 -0.001280 0.001748 0.000177 -0.000015 0.002038 7 H 0.465570 -0.023694 0.001971 0.001578 -0.000002 0.000001 8 H -0.023694 0.464626 -0.000881 0.000024 -0.000052 0.000000 9 H 0.001971 -0.000881 0.481886 0.002177 -0.001777 0.000102 10 H 0.001578 0.000024 0.002177 0.476673 -0.028539 0.000009 11 H -0.000002 -0.000052 -0.001777 -0.028539 0.473276 -0.000111 12 H 0.000001 0.000000 0.000102 0.000009 -0.000111 0.473276 13 H -0.000016 0.000001 -0.000072 -0.000157 0.000009 -0.028539 14 H -0.000069 0.000127 -0.020642 -0.000072 0.000102 -0.001777 15 H -0.000149 0.000004 -0.000069 -0.000016 0.000001 -0.000002 16 H 0.000004 -0.000125 0.000127 0.000001 0.000000 -0.000052 13 14 15 16 1 C 0.000177 0.001748 -0.000454 -0.001280 2 C 0.001310 -0.039520 0.001140 0.000879 3 C -0.001665 0.001360 0.000110 -0.000028 4 C 0.394332 -0.044155 0.000306 0.002065 5 C -0.053786 0.420232 -0.051951 -0.049183 6 C 0.000060 -0.044352 0.396118 0.391559 7 H -0.000016 -0.000069 -0.000149 0.000004 8 H 0.000001 0.000127 0.000004 -0.000125 9 H -0.000072 -0.020642 -0.000069 0.000127 10 H -0.000157 -0.000072 -0.000016 0.000001 11 H 0.000009 0.000102 0.000001 0.000000 12 H -0.028539 -0.001777 -0.000002 -0.000052 13 H 0.476673 0.002177 0.001578 0.000024 14 H 0.002177 0.481886 0.001971 -0.000881 15 H 0.001578 0.001971 0.465570 -0.023694 16 H 0.000024 -0.000881 -0.023694 0.464626 Mulliken charges: 1 1 C -0.371698 2 C -0.345720 3 C -0.372186 4 C -0.372186 5 C -0.345720 6 C -0.371698 7 H 0.209536 8 H 0.215960 9 H 0.241867 10 H 0.207892 11 H 0.214349 12 H 0.214349 13 H 0.207892 14 H 0.241867 15 H 0.209536 16 H 0.215960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053798 2 C -0.103853 3 C 0.050055 4 C 0.050055 5 C -0.103853 6 C 0.053798 Electronic spatial extent (au): = 591.8511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2053 Y= 0.2850 Z= 0.0000 Tot= 0.3513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6286 YY= -36.9702 ZZ= -43.0894 XY= -0.0625 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2675 YY= 1.9259 ZZ= -4.1933 XY= -0.0625 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9236 YYY= 4.8895 ZZZ= 0.0000 XYY= -0.2777 XXY= -1.3221 XXZ= 0.0000 XZZ= 4.3687 YZZ= -4.6342 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.2431 YYYY= -283.9511 ZZZZ= -412.4538 XXXY= -48.7963 XXXZ= 0.0000 YYYX= -46.5032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.6875 XXZZ= -79.6054 YYZZ= -99.6389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.9942 N-N= 2.286564387320D+02 E-N=-9.952616411743D+02 KE= 2.310945779012D+02 Symmetry A' KE= 1.150307839701D+02 Symmetry A" KE= 1.160637939311D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009035973 0.056626994 0.015411962 2 6 -0.136936736 0.009867799 0.096363864 3 6 0.002591877 -0.028361236 0.011718722 4 6 0.002526710 -0.028340931 0.011781908 5 6 0.092244949 -0.061542200 -0.125850960 6 6 0.032157475 0.049422638 -0.007006673 7 1 0.006687812 0.000862859 -0.003747436 8 1 0.009413802 0.000552174 -0.010157348 9 1 -0.043041635 0.011014732 0.030729990 10 1 0.005432962 -0.006056941 -0.004314830 11 1 0.016096128 -0.003775803 -0.009258838 12 1 -0.009674375 0.004253947 0.015728271 13 1 -0.005860792 -0.002537956 0.006635606 14 1 0.031834702 -0.012315750 -0.041870192 15 1 -0.003181039 0.003937863 0.005821413 16 1 -0.009327812 0.006391815 0.008014542 ------------------------------------------------------------------- Cartesian Forces: Max 0.136936736 RMS 0.038849591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105110789 RMS 0.031804099 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01811 0.01925 0.01925 0.03304 Eigenvalues --- 0.03358 0.03874 0.04297 0.05171 0.05189 Eigenvalues --- 0.05214 0.05318 0.05655 0.06086 0.07337 Eigenvalues --- 0.07617 0.07683 0.08000 0.08241 0.08803 Eigenvalues --- 0.08816 0.10244 0.10367 0.12375 0.15991 Eigenvalues --- 0.15999 0.17497 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38794 0.41465 Eigenvalues --- 0.42616 0.437601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D11 D14 D12 D15 1 0.22669 0.22560 0.22333 0.22333 0.22107 D26 D30 D29 D25 D24 1 0.22001 0.22001 0.21334 0.19994 0.19994 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06661 -0.06661 0.01840 0.05655 2 R2 -0.57839 0.57839 0.00000 0.01811 3 R3 0.00350 -0.00350 0.02522 0.01925 4 R4 0.00421 -0.00421 0.00000 0.01925 5 R5 -0.06661 0.06661 0.00000 0.03304 6 R6 0.00000 0.00000 -0.06479 0.03358 7 R7 0.57839 -0.57839 0.00000 0.03874 8 R8 -0.00350 0.00350 0.06596 0.04297 9 R9 -0.00421 0.00421 -0.00975 0.05171 10 R10 -0.06661 0.06661 0.00000 0.05189 11 R11 -0.00421 0.00421 0.00000 0.05214 12 R12 -0.00350 0.00350 0.00340 0.05318 13 R13 0.06661 -0.06661 0.00000 0.00753 14 R14 0.00000 0.00000 0.00404 0.06086 15 R15 0.00350 -0.00350 0.00000 0.07337 16 R16 0.00421 -0.00421 -0.00811 0.07617 17 A1 0.11296 -0.11296 0.00333 0.07683 18 A2 -0.02507 0.02507 0.00000 0.08000 19 A3 -0.01869 0.01869 -0.00124 0.08241 20 A4 0.00808 -0.00808 0.00313 0.08803 21 A5 0.03637 -0.03637 0.00000 0.08816 22 A6 -0.02088 0.02088 0.00000 0.10244 23 A7 0.00007 -0.00007 -0.07507 0.10367 24 A8 -0.01331 0.01331 0.00000 0.12375 25 A9 0.01325 -0.01325 0.00048 0.15991 26 A10 -0.11277 0.11277 0.00000 0.15999 27 A11 0.02993 -0.02993 0.00000 0.17497 28 A12 0.03855 -0.03855 0.05033 0.21965 29 A13 -0.00914 0.00914 -0.00077 0.36028 30 A14 -0.03851 0.03851 -0.00096 0.36030 31 A15 0.02871 -0.02871 -0.00174 0.36030 32 A16 -0.11277 0.11277 -0.00329 0.36030 33 A17 -0.03851 0.03851 -0.00068 0.36056 34 A18 -0.00914 0.00914 0.00000 0.36059 35 A19 0.03855 -0.03855 -0.00454 0.36059 36 A20 0.02993 -0.02993 0.00000 0.36059 37 A21 0.02871 -0.02871 -0.01469 0.36367 38 A22 0.00007 -0.00007 -0.00844 0.36367 39 A23 0.01325 -0.01325 0.00000 0.38794 40 A24 -0.01331 0.01331 0.00000 0.41465 41 A25 0.11296 -0.11296 -0.00950 0.42616 42 A26 0.00808 -0.00808 -0.06474 0.43760 43 A27 0.03637 -0.03637 0.000001000.00000 44 A28 -0.02507 0.02507 0.000001000.00000 45 A29 -0.01869 0.01869 0.000001000.00000 46 A30 -0.02088 0.02088 0.000001000.00000 47 D1 0.05674 -0.05674 0.000001000.00000 48 D2 0.05630 -0.05630 0.000001000.00000 49 D3 -0.01430 0.01430 0.000001000.00000 50 D4 -0.01473 0.01473 0.000001000.00000 51 D5 0.16714 -0.16714 0.000001000.00000 52 D6 0.16670 -0.16670 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01212 0.01212 0.000001000.00000 55 D9 -0.01072 0.01072 0.000001000.00000 56 D10 0.01212 -0.01212 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00140 -0.00140 0.000001000.00000 59 D13 0.01072 -0.01072 0.000001000.00000 60 D14 -0.00140 0.00140 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05697 -0.05697 0.000001000.00000 63 D17 -0.01282 0.01282 0.000001000.00000 64 D18 0.16327 -0.16327 0.000001000.00000 65 D19 0.05725 -0.05725 0.000001000.00000 66 D20 -0.01254 0.01254 0.000001000.00000 67 D21 0.16355 -0.16355 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00222 0.00222 0.000001000.00000 70 D24 -0.00683 0.00683 0.000001000.00000 71 D25 0.00683 -0.00683 0.000001000.00000 72 D26 0.00461 -0.00461 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00222 -0.00222 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00461 0.00461 0.000001000.00000 77 D31 -0.05697 0.05697 0.000001000.00000 78 D32 -0.05725 0.05725 0.000001000.00000 79 D33 -0.16327 0.16327 0.000001000.00000 80 D34 -0.16355 0.16355 0.000001000.00000 81 D35 0.01282 -0.01282 0.000001000.00000 82 D36 0.01254 -0.01254 0.000001000.00000 83 D37 -0.05674 0.05674 0.000001000.00000 84 D38 0.01430 -0.01430 0.000001000.00000 85 D39 -0.16714 0.16714 0.000001000.00000 86 D40 -0.05630 0.05630 0.000001000.00000 87 D41 0.01473 -0.01473 0.000001000.00000 88 D42 -0.16670 0.16670 0.000001000.00000 RFO step: Lambda0=6.201358384D-02 Lambda=-1.07746099D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.03353130 RMS(Int)= 0.00288750 Iteration 2 RMS(Cart)= 0.00407750 RMS(Int)= 0.00026949 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00026948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026948 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66447 -0.07805 0.00000 0.01559 0.01560 2.68006 R2 4.54830 0.10511 0.00000 -0.16478 -0.16484 4.38345 R3 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R4 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 R5 2.67357 -0.05023 0.00000 -0.02749 -0.02750 2.64607 R6 2.03511 -0.02396 0.00000 -0.00257 -0.00257 2.03254 R7 4.48216 0.08147 0.00000 0.22733 0.22740 4.70956 R8 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R9 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R10 2.67357 -0.05023 0.00000 -0.02749 -0.02750 2.64607 R11 2.03990 -0.00380 0.00000 -0.00185 -0.00185 2.03805 R12 2.04035 -0.00312 0.00000 -0.00153 -0.00153 2.03882 R13 2.66447 -0.07805 0.00000 0.01559 0.01560 2.68006 R14 2.03511 -0.02396 0.00000 -0.00257 -0.00257 2.03254 R15 2.04035 -0.00457 0.00000 0.00070 0.00070 2.04106 R16 2.03990 -0.00528 0.00000 0.00087 0.00087 2.04077 A1 1.42614 0.03638 0.00000 0.04861 0.04852 1.47466 A2 2.09083 -0.00643 0.00000 -0.00995 -0.01033 2.08050 A3 2.10963 -0.00265 0.00000 -0.00718 -0.00830 2.10133 A4 1.92463 -0.04800 0.00000 -0.00799 -0.00789 1.91674 A5 1.72724 0.01321 0.00000 0.01541 0.01575 1.74299 A6 2.00911 0.00782 0.00000 -0.00599 -0.00636 2.00275 A7 2.17859 0.04637 0.00000 0.00589 0.00590 2.18449 A8 2.05299 -0.02361 0.00000 -0.00760 -0.00762 2.04537 A9 2.05155 -0.02301 0.00000 0.00164 0.00162 2.05317 A10 1.43912 0.04241 0.00000 -0.02783 -0.02785 1.41127 A11 2.07560 -0.00937 0.00000 0.00829 0.00770 2.08330 A12 2.09470 -0.00829 0.00000 0.01175 0.01120 2.10590 A13 1.91804 -0.04768 0.00000 -0.01381 -0.01367 1.90437 A14 1.90803 0.00814 0.00000 -0.01195 -0.01181 1.89622 A15 1.94603 0.01425 0.00000 0.01219 0.01175 1.95778 A16 1.43912 0.04241 0.00000 -0.02783 -0.02785 1.41127 A17 1.90803 0.00814 0.00000 -0.01195 -0.01181 1.89622 A18 1.91804 -0.04768 0.00000 -0.01381 -0.01367 1.90437 A19 2.09470 -0.00829 0.00000 0.01175 0.01120 2.10590 A20 2.07560 -0.00937 0.00000 0.00829 0.00770 2.08330 A21 1.94603 0.01425 0.00000 0.01219 0.01175 1.95778 A22 2.17859 0.04637 0.00000 0.00589 0.00590 2.18449 A23 2.05155 -0.02301 0.00000 0.00164 0.00162 2.05317 A24 2.05299 -0.02361 0.00000 -0.00760 -0.00762 2.04537 A25 1.42614 0.03638 0.00000 0.04861 0.04852 1.47466 A26 1.92463 -0.04800 0.00000 -0.00799 -0.00789 1.91674 A27 1.72724 0.01321 0.00000 0.01541 0.01575 1.74299 A28 2.09083 -0.00643 0.00000 -0.00995 -0.01033 2.08050 A29 2.10963 -0.00265 0.00000 -0.00718 -0.00830 2.10133 A30 2.00911 0.00782 0.00000 -0.00599 -0.00636 2.00275 D1 1.83689 -0.06552 0.00000 0.00022 0.00018 1.83707 D2 -1.29316 -0.03889 0.00000 0.00823 0.00818 -1.28497 D3 -0.05973 -0.03012 0.00000 -0.01716 -0.01704 -0.07677 D4 3.09341 -0.00348 0.00000 -0.00916 -0.00904 3.08437 D5 -2.77899 -0.02852 0.00000 0.04738 0.04717 -2.73183 D6 0.37415 -0.00188 0.00000 0.05538 0.05517 0.42932 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07318 -0.00380 0.00000 -0.00569 -0.00547 -2.07864 D9 2.09668 -0.00015 0.00000 -0.00372 -0.00322 2.09347 D10 2.07318 0.00380 0.00000 0.00569 0.00547 2.07864 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.11333 0.00365 0.00000 0.00197 0.00225 -2.11108 D13 -2.09668 0.00015 0.00000 0.00372 0.00322 -2.09347 D14 2.11333 -0.00365 0.00000 -0.00197 -0.00225 2.11108 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.84343 0.06274 0.00000 0.03829 0.03822 -1.80520 D17 0.05206 0.03062 0.00000 0.00790 0.00776 0.05982 D18 2.55487 0.02979 0.00000 0.06723 0.06741 2.62228 D19 1.28663 0.03612 0.00000 0.03024 0.03013 1.31676 D20 -3.10107 0.00401 0.00000 -0.00015 -0.00033 -3.10140 D21 -0.59826 0.00317 0.00000 0.05918 0.05932 -0.53894 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.08096 -0.00547 0.00000 -0.00281 -0.00286 -2.08381 D24 2.06110 0.00238 0.00000 -0.00122 -0.00114 2.05996 D25 -2.06110 -0.00238 0.00000 0.00122 0.00114 -2.05996 D26 2.14113 -0.00784 0.00000 -0.00160 -0.00172 2.13941 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08096 0.00547 0.00000 0.00281 0.00286 2.08381 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.14113 0.00784 0.00000 0.00160 0.00172 -2.13941 D31 1.84343 -0.06274 0.00000 -0.03829 -0.03822 1.80520 D32 -1.28663 -0.03612 0.00000 -0.03024 -0.03013 -1.31676 D33 -2.55487 -0.02979 0.00000 -0.06723 -0.06741 -2.62228 D34 0.59826 -0.00317 0.00000 -0.05918 -0.05932 0.53894 D35 -0.05206 -0.03062 0.00000 -0.00790 -0.00776 -0.05982 D36 3.10107 -0.00401 0.00000 0.00015 0.00033 3.10140 D37 -1.83689 0.06552 0.00000 -0.00022 -0.00018 -1.83707 D38 0.05973 0.03012 0.00000 0.01716 0.01704 0.07677 D39 2.77899 0.02852 0.00000 -0.04738 -0.04717 2.73183 D40 1.29316 0.03889 0.00000 -0.00823 -0.00818 1.28497 D41 -3.09341 0.00348 0.00000 0.00916 0.00904 -3.08437 D42 -0.37415 0.00188 0.00000 -0.05538 -0.05517 -0.42932 Item Value Threshold Converged? Maximum Force 0.105111 0.000450 NO RMS Force 0.031804 0.000300 NO Maximum Displacement 0.090141 0.001800 NO RMS Displacement 0.036403 0.001200 NO Predicted change in Energy=-1.205683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962324 -2.269671 1.432965 2 6 0 -0.305884 -1.014648 1.506272 3 6 0 -0.785681 0.179756 0.955026 4 6 0 0.960397 -0.364299 -0.737973 5 6 0 1.128525 -1.461591 0.115468 6 6 0 0.662848 -2.776053 -0.142804 7 1 0 -1.941443 -2.326644 0.980580 8 1 0 -0.756736 -3.037403 2.164106 9 1 0 0.643378 -0.985240 2.011151 10 1 0 -1.751905 0.190353 0.475115 11 1 0 -0.544742 1.129372 1.405929 12 1 0 1.684491 0.434773 -0.755538 13 1 0 0.489167 -0.507936 -1.697830 14 1 0 1.635449 -1.294356 1.049237 15 1 0 0.196914 -2.992928 -1.092774 16 1 0 1.127723 -3.624576 0.336932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418228 0.000000 3 C 2.501863 1.400242 0.000000 4 C 3.469909 2.657641 2.492194 0.000000 5 C 2.600085 2.047345 2.657641 1.400242 0.000000 6 C 2.319624 2.600085 3.469909 2.501863 1.418228 7 H 1.080080 2.161652 2.760159 3.901910 3.304760 8 H 1.079929 2.174293 3.436978 4.303033 3.199110 9 H 2.135964 1.075576 2.124811 2.836151 2.013924 10 H 2.755473 2.146227 1.078895 3.022549 3.339930 11 H 3.424704 2.159617 1.078488 3.015429 3.343381 12 H 4.371406 3.343381 3.015429 1.078488 2.159617 13 H 3.874586 3.339930 3.022549 1.078895 2.146227 14 H 2.801234 2.013924 2.836151 2.124811 1.075576 15 H 2.871636 3.304760 3.901910 2.760159 2.161652 16 H 2.721278 3.199110 4.303033 3.436978 2.174293 6 7 8 9 10 6 C 0.000000 7 H 2.871636 0.000000 8 H 2.721278 1.819188 0.000000 9 H 2.801234 3.089133 2.488994 0.000000 10 H 3.874586 2.574236 3.776434 3.078766 0.000000 11 H 4.371406 3.751765 4.240494 2.499901 1.790367 12 H 3.424704 4.877184 5.151690 3.279469 3.658287 13 H 2.755473 4.048388 4.781739 3.742745 3.198703 14 H 2.135964 3.723505 3.162862 1.415993 3.742745 15 H 1.080080 3.052098 3.393920 3.723505 4.048388 16 H 1.079929 3.393920 2.689707 3.162862 4.781739 11 12 13 14 15 11 H 0.000000 12 H 3.181805 0.000000 13 H 3.658287 1.790367 0.000000 14 H 3.279469 2.499901 3.078766 0.000000 15 H 4.877184 3.751765 2.574236 3.089133 0.000000 16 H 5.151690 4.240494 3.776434 2.488994 1.819188 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740444 1.029523 1.159812 2 6 0 -0.387291 0.180375 1.023672 3 6 0 -0.387291 -1.202089 1.246097 4 6 0 -0.387291 -1.202089 -1.246097 5 6 0 -0.387291 0.180375 -1.023672 6 6 0 0.740444 1.029523 -1.159812 7 1 0 1.669237 0.617471 1.526049 8 1 0 0.610194 2.085477 1.344853 9 1 0 -1.309560 0.634944 0.707996 10 1 0 0.512580 -1.681107 1.599351 11 1 0 -1.277625 -1.703637 1.590903 12 1 0 -1.277625 -1.703637 -1.590903 13 1 0 0.512580 -1.681107 -1.599351 14 1 0 -1.309560 0.634944 -0.707996 15 1 0 1.669237 0.617471 -1.526049 16 1 0 0.610194 2.085477 -1.344853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271486 3.8480328 2.3607806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9486487118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.05D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001102 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.461940238 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019476440 0.022544915 -0.012794823 2 6 -0.117995055 0.047699431 0.076003278 3 6 -0.010998545 -0.042272106 0.042118046 4 6 0.026960002 -0.054099490 0.005313395 5 6 0.084782427 -0.015483366 -0.120610001 6 6 -0.004927115 0.030148741 0.010866891 7 1 0.006361995 0.001271186 -0.002251065 8 1 0.006839549 0.003315249 -0.006717970 9 1 -0.034742792 0.008689516 0.025783434 10 1 0.005037159 -0.005133928 -0.005178283 11 1 0.018176030 -0.002511110 -0.012395768 12 1 -0.012235530 0.006964733 0.017091316 13 1 -0.006407588 -0.001567895 0.005918557 14 1 0.026566443 -0.010413636 -0.033662071 15 1 -0.001637705 0.003763788 0.005505453 16 1 -0.005255714 0.007083973 0.005009611 ------------------------------------------------------------------- Cartesian Forces: Max 0.120610001 RMS 0.034984518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089643548 RMS 0.027202085 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 --- -0.15690 0.00741 0.01817 0.01925 0.01997 Eigenvalues --- 0.03308 0.03659 0.03956 0.05037 0.05042 Eigenvalues --- 0.05211 0.05465 0.05560 0.05948 0.07365 Eigenvalues --- 0.07678 0.07767 0.07940 0.08147 0.08522 Eigenvalues --- 0.08684 0.10272 0.10899 0.12307 0.15977 Eigenvalues --- 0.15997 0.17546 0.21753 0.35959 0.36030 Eigenvalues --- 0.36030 0.36030 0.36037 0.36057 0.36059 Eigenvalues --- 0.36059 0.36076 0.36367 0.37020 0.38901 Eigenvalues --- 0.41453 0.436551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D5 D42 1 0.57162 -0.56956 0.17240 -0.17240 0.17225 D6 D33 D18 D34 D21 1 -0.17225 0.17161 -0.17161 0.17149 -0.17149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06594 -0.06594 -0.02680 -0.15690 2 R2 -0.57162 0.57162 0.00000 0.00741 3 R3 0.00345 -0.00345 0.00000 0.01817 4 R4 0.00415 -0.00415 0.00000 0.01925 5 R5 -0.06565 0.06565 0.00907 0.01997 6 R6 0.00008 -0.00008 0.00000 0.03308 7 R7 0.56956 -0.56956 -0.02186 0.03659 8 R8 -0.00342 0.00342 0.00000 0.03956 9 R9 -0.00412 0.00412 0.02192 0.05037 10 R10 -0.06565 0.06565 0.00000 0.05042 11 R11 -0.00412 0.00412 0.05633 0.05211 12 R12 -0.00342 0.00342 0.00000 0.05465 13 R13 0.06594 -0.06594 0.02797 0.05560 14 R14 0.00008 -0.00008 -0.00215 0.05948 15 R15 0.00345 -0.00345 0.00000 0.07365 16 R16 0.00415 -0.00415 -0.00135 0.07678 17 A1 0.11094 -0.11094 0.00517 0.07767 18 A2 -0.02792 0.02792 0.00000 0.07940 19 A3 -0.02454 0.02454 -0.00460 0.08147 20 A4 0.00867 -0.00867 -0.00318 0.08522 21 A5 0.04455 -0.04455 0.00000 0.08684 22 A6 -0.02495 0.02495 0.00000 0.10272 23 A7 -0.00041 0.00041 -0.07451 0.10899 24 A8 -0.01287 0.01287 0.00000 0.12307 25 A9 0.01328 -0.01328 0.00113 0.15977 26 A10 -0.11154 0.11154 0.00000 0.15997 27 A11 0.02686 -0.02686 0.00000 0.17546 28 A12 0.03474 -0.03474 0.04061 0.21753 29 A13 -0.00754 0.00754 0.00169 0.35959 30 A14 -0.04511 0.04511 0.00000 0.36030 31 A15 0.02889 -0.02889 0.00000 0.36030 32 A16 -0.11154 0.11154 -0.00314 0.36030 33 A17 -0.04511 0.04511 -0.00097 0.36037 34 A18 -0.00754 0.00754 -0.00149 0.36057 35 A19 0.03474 -0.03474 0.00000 0.36059 36 A20 0.02686 -0.02686 0.00000 0.36059 37 A21 0.02889 -0.02889 -0.00600 0.36076 38 A22 -0.00041 0.00041 0.00000 0.36367 39 A23 0.01328 -0.01328 -0.02027 0.37020 40 A24 -0.01287 0.01287 0.00000 0.38901 41 A25 0.11094 -0.11094 0.00000 0.41453 42 A26 0.00867 -0.00867 -0.05809 0.43655 43 A27 0.04455 -0.04455 0.000001000.00000 44 A28 -0.02792 0.02792 0.000001000.00000 45 A29 -0.02454 0.02454 0.000001000.00000 46 A30 -0.02495 0.02495 0.000001000.00000 47 D1 0.05622 -0.05622 0.000001000.00000 48 D2 0.05608 -0.05608 0.000001000.00000 49 D3 -0.01306 0.01306 0.000001000.00000 50 D4 -0.01321 0.01321 0.000001000.00000 51 D5 0.17240 -0.17240 0.000001000.00000 52 D6 0.17225 -0.17225 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01080 0.01080 0.000001000.00000 55 D9 -0.00930 0.00930 0.000001000.00000 56 D10 0.01080 -0.01080 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00150 -0.00150 0.000001000.00000 59 D13 0.00930 -0.00930 0.000001000.00000 60 D14 -0.00150 0.00150 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05573 -0.05573 0.000001000.00000 63 D17 -0.01299 0.01299 0.000001000.00000 64 D18 0.17161 -0.17161 0.000001000.00000 65 D19 0.05562 -0.05562 0.000001000.00000 66 D20 -0.01311 0.01311 0.000001000.00000 67 D21 0.17149 -0.17149 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00334 0.00334 0.000001000.00000 70 D24 -0.00583 0.00583 0.000001000.00000 71 D25 0.00583 -0.00583 0.000001000.00000 72 D26 0.00249 -0.00249 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00334 -0.00334 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00249 0.00249 0.000001000.00000 77 D31 -0.05573 0.05573 0.000001000.00000 78 D32 -0.05562 0.05562 0.000001000.00000 79 D33 -0.17161 0.17161 0.000001000.00000 80 D34 -0.17149 0.17149 0.000001000.00000 81 D35 0.01299 -0.01299 0.000001000.00000 82 D36 0.01311 -0.01311 0.000001000.00000 83 D37 -0.05622 0.05622 0.000001000.00000 84 D38 0.01306 -0.01306 0.000001000.00000 85 D39 -0.17240 0.17240 0.000001000.00000 86 D40 -0.05608 0.05608 0.000001000.00000 87 D41 0.01321 -0.01321 0.000001000.00000 88 D42 -0.17225 0.17225 0.000001000.00000 RFO step: Lambda0=4.450105104D-03 Lambda=-8.08689027D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.06940057 RMS(Int)= 0.00300580 Iteration 2 RMS(Cart)= 0.00401396 RMS(Int)= 0.00043814 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00043811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043811 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68006 -0.04418 0.00000 -0.03195 -0.03195 2.64811 R2 4.38345 0.06428 0.00000 0.21769 0.21770 4.60115 R3 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R4 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 R5 2.64607 -0.07067 0.00000 -0.03159 -0.03158 2.61449 R6 2.03254 -0.01832 0.00000 -0.01171 -0.01171 2.02084 R7 4.70956 0.08964 0.00000 0.09725 0.09724 4.80681 R8 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R9 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R10 2.64607 -0.07067 0.00000 -0.03159 -0.03158 2.61449 R11 2.03805 -0.00333 0.00000 -0.00165 -0.00165 2.03640 R12 2.03882 -0.00226 0.00000 -0.00105 -0.00105 2.03777 R13 2.68006 -0.04418 0.00000 -0.03195 -0.03195 2.64811 R14 2.03254 -0.01832 0.00000 -0.01171 -0.01171 2.02084 R15 2.04106 -0.00489 0.00000 -0.00355 -0.00355 2.03750 R16 2.04077 -0.00560 0.00000 -0.00409 -0.00409 2.03668 A1 1.47466 0.03637 0.00000 0.04227 0.04156 1.51622 A2 2.08050 -0.00644 0.00000 -0.00531 -0.00449 2.07601 A3 2.10133 -0.00434 0.00000 -0.00255 -0.00293 2.09840 A4 1.91674 -0.04087 0.00000 -0.05619 -0.05610 1.86064 A5 1.74299 0.00998 0.00000 0.00752 0.00782 1.75081 A6 2.00275 0.00756 0.00000 0.01024 0.00993 2.01268 A7 2.18449 0.03570 0.00000 0.02622 0.02608 2.21057 A8 2.04537 -0.01696 0.00000 -0.01047 -0.01083 2.03455 A9 2.05317 -0.01912 0.00000 -0.01648 -0.01682 2.03635 A10 1.41127 0.02961 0.00000 0.06547 0.06480 1.47607 A11 2.08330 -0.00611 0.00000 -0.01091 -0.00972 2.07358 A12 2.10590 -0.00472 0.00000 -0.00998 -0.01094 2.09496 A13 1.90437 -0.04108 0.00000 -0.05518 -0.05512 1.84925 A14 1.89622 0.00716 0.00000 0.01047 0.01091 1.90713 A15 1.95778 0.01197 0.00000 0.00846 0.00807 1.96585 A16 1.41127 0.02961 0.00000 0.06547 0.06480 1.47607 A17 1.89622 0.00716 0.00000 0.01047 0.01091 1.90713 A18 1.90437 -0.04108 0.00000 -0.05518 -0.05512 1.84925 A19 2.10590 -0.00472 0.00000 -0.00998 -0.01094 2.09496 A20 2.08330 -0.00611 0.00000 -0.01091 -0.00972 2.07358 A21 1.95778 0.01197 0.00000 0.00846 0.00807 1.96585 A22 2.18449 0.03570 0.00000 0.02622 0.02608 2.21057 A23 2.05317 -0.01912 0.00000 -0.01648 -0.01682 2.03635 A24 2.04537 -0.01696 0.00000 -0.01047 -0.01083 2.03455 A25 1.47466 0.03637 0.00000 0.04227 0.04156 1.51622 A26 1.91674 -0.04087 0.00000 -0.05619 -0.05610 1.86064 A27 1.74299 0.00998 0.00000 0.00752 0.00782 1.75081 A28 2.08050 -0.00644 0.00000 -0.00531 -0.00449 2.07601 A29 2.10133 -0.00434 0.00000 -0.00255 -0.00293 2.09840 A30 2.00275 0.00756 0.00000 0.01024 0.00993 2.01268 D1 1.83707 -0.05431 0.00000 -0.10665 -0.10687 1.73020 D2 -1.28497 -0.03030 0.00000 -0.06100 -0.06096 -1.34594 D3 -0.07677 -0.02703 0.00000 -0.06517 -0.06524 -0.14201 D4 3.08437 -0.00302 0.00000 -0.01951 -0.01933 3.06504 D5 -2.73183 -0.02164 0.00000 -0.07344 -0.07375 -2.80558 D6 0.42932 0.00237 0.00000 -0.02778 -0.02784 0.40147 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07864 -0.00249 0.00000 -0.00443 -0.00370 -2.08234 D9 2.09347 0.00076 0.00000 0.00346 0.00388 2.09735 D10 2.07864 0.00249 0.00000 0.00443 0.00370 2.08234 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.11108 0.00326 0.00000 0.00789 0.00758 -2.10350 D13 -2.09347 -0.00076 0.00000 -0.00346 -0.00388 -2.09735 D14 2.11108 -0.00326 0.00000 -0.00789 -0.00758 2.10350 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.80520 0.05678 0.00000 0.09478 0.09495 -1.71025 D17 0.05982 0.02559 0.00000 0.06674 0.06671 0.12653 D18 2.62228 0.03159 0.00000 0.04531 0.04567 2.66795 D19 1.31676 0.03269 0.00000 0.04900 0.04906 1.36582 D20 -3.10140 0.00151 0.00000 0.02096 0.02082 -3.08058 D21 -0.53894 0.00751 0.00000 -0.00047 -0.00022 -0.53916 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.08381 -0.00384 0.00000 -0.00894 -0.00985 -2.09366 D24 2.05996 0.00253 0.00000 0.00842 0.00724 2.06720 D25 -2.05996 -0.00253 0.00000 -0.00842 -0.00724 -2.06720 D26 2.13941 -0.00637 0.00000 -0.01736 -0.01709 2.12232 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08381 0.00384 0.00000 0.00894 0.00985 2.09366 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13941 0.00637 0.00000 0.01736 0.01709 -2.12232 D31 1.80520 -0.05678 0.00000 -0.09478 -0.09495 1.71025 D32 -1.31676 -0.03269 0.00000 -0.04900 -0.04906 -1.36582 D33 -2.62228 -0.03159 0.00000 -0.04531 -0.04567 -2.66795 D34 0.53894 -0.00751 0.00000 0.00047 0.00022 0.53916 D35 -0.05982 -0.02559 0.00000 -0.06674 -0.06671 -0.12653 D36 3.10140 -0.00151 0.00000 -0.02096 -0.02082 3.08058 D37 -1.83707 0.05431 0.00000 0.10665 0.10687 -1.73020 D38 0.07677 0.02703 0.00000 0.06517 0.06524 0.14201 D39 2.73183 0.02164 0.00000 0.07344 0.07375 2.80558 D40 1.28497 0.03030 0.00000 0.06100 0.06096 1.34594 D41 -3.08437 0.00302 0.00000 0.01951 0.01933 -3.06504 D42 -0.42932 -0.00237 0.00000 0.02778 0.02784 -0.40147 Item Value Threshold Converged? Maximum Force 0.089644 0.000450 NO RMS Force 0.027202 0.000300 NO Maximum Displacement 0.272722 0.001800 NO RMS Displacement 0.071339 0.001200 NO Predicted change in Energy=-9.040528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997508 -2.250115 1.475185 2 6 0 -0.389433 -0.992441 1.585638 3 6 0 -0.800679 0.180146 0.977307 4 6 0 0.981452 -0.375143 -0.750648 5 6 0 1.209338 -1.490597 0.035467 6 6 0 0.708376 -2.781646 -0.178842 7 1 0 -1.948447 -2.327688 0.972975 8 1 0 -0.799937 -3.014648 2.208691 9 1 0 0.515938 -0.947028 2.152929 10 1 0 -1.738071 0.187978 0.444338 11 1 0 -0.573024 1.131195 1.429999 12 1 0 1.707445 0.420631 -0.781146 13 1 0 0.459397 -0.496724 -1.686329 14 1 0 1.779767 -1.340821 0.927519 15 1 0 0.189228 -2.993760 -1.099717 16 1 0 1.176335 -3.630428 0.292496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401320 0.000000 3 C 2.488532 1.383528 0.000000 4 C 3.519394 2.778239 2.543652 0.000000 5 C 2.742230 2.281942 2.778239 1.383528 0.000000 6 C 2.434824 2.742230 3.519394 2.488532 1.401320 7 H 1.078201 2.142140 2.758010 3.920156 3.398713 8 H 1.077765 2.155465 3.423889 4.347186 3.329087 9 H 2.109002 1.069382 2.094299 2.995750 2.293451 10 H 2.748704 2.124801 1.078342 3.023393 3.416433 11 H 3.408150 2.137232 1.077614 3.072568 3.463428 12 H 4.420485 3.463428 3.072568 1.077614 2.137232 13 H 3.897707 3.416433 3.023393 1.078342 2.124801 14 H 2.973216 2.293451 2.995750 2.094299 1.069382 15 H 2.931120 3.398713 3.920156 2.758010 2.142140 16 H 2.833657 3.329087 4.347186 3.423889 2.155465 6 7 8 9 10 6 C 0.000000 7 H 2.931120 0.000000 8 H 2.833657 1.821533 0.000000 9 H 2.973216 3.061324 2.451466 0.000000 10 H 3.897707 2.579204 3.774897 3.047635 0.000000 11 H 4.420485 3.750271 4.224437 2.455093 1.794023 12 H 3.408150 4.898545 5.198772 3.449490 3.664358 13 H 2.748704 4.027660 4.805939 3.865990 3.136467 14 H 2.109002 3.856884 3.331362 1.803876 3.865990 15 H 1.078201 3.051124 3.453179 3.856884 4.027660 16 H 1.077765 3.453179 2.820752 3.331362 4.805939 11 12 13 14 15 11 H 0.000000 12 H 3.254935 0.000000 13 H 3.664358 1.794023 0.000000 14 H 3.449490 2.455093 3.047635 0.000000 15 H 4.898545 3.750271 2.579204 3.061324 0.000000 16 H 5.198772 4.224437 3.774897 2.451466 1.821533 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729887 1.027552 1.217412 2 6 0 -0.383381 0.179913 1.140971 3 6 0 -0.383381 -1.197413 1.271826 4 6 0 -0.383381 -1.197413 -1.271826 5 6 0 -0.383381 0.179913 -1.140971 6 6 0 0.729887 1.027552 -1.217412 7 1 0 1.678100 0.617122 1.525562 8 1 0 0.598523 2.079733 1.410376 9 1 0 -1.318949 0.639428 0.901938 10 1 0 0.528283 -1.691208 1.568234 11 1 0 -1.264707 -1.705385 1.627468 12 1 0 -1.264707 -1.705385 -1.627468 13 1 0 0.528283 -1.691208 -1.568234 14 1 0 -1.318949 0.639428 -0.901938 15 1 0 1.678100 0.617122 -1.525562 16 1 0 0.598523 2.079733 -1.410376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568880 3.5256603 2.2441911 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6990207379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.43D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001730 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.525293695 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015302049 0.022311111 -0.010971589 2 6 -0.064202458 0.014823328 0.039391585 3 6 -0.009907384 -0.024853274 0.018250600 4 6 0.009589090 -0.030928119 -0.000653204 5 6 0.040858085 -0.017912156 -0.062475237 6 6 -0.003339368 0.028119531 0.007103150 7 1 0.004814704 -0.000921715 -0.002589028 8 1 0.006793959 0.001070493 -0.007032938 9 1 -0.008051548 0.002920271 0.012504069 10 1 0.004708559 -0.002771149 -0.005294232 11 1 0.016282191 -0.001904120 -0.011040002 12 1 -0.010793909 0.006532437 0.015213016 13 1 -0.005801198 0.000503553 0.004896041 14 1 0.012648720 -0.003529661 -0.007566936 15 1 -0.002658471 0.001406828 0.004656971 16 1 -0.006243023 0.005132645 0.005607734 ------------------------------------------------------------------- Cartesian Forces: Max 0.064202458 RMS 0.018930054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031955120 RMS 0.012376142 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17288 0.00680 0.01823 0.01931 0.02045 Eigenvalues --- 0.02899 0.03276 0.04364 0.05174 0.05445 Eigenvalues --- 0.05677 0.05709 0.05995 0.07084 0.07247 Eigenvalues --- 0.07736 0.07891 0.07925 0.08267 0.08320 Eigenvalues --- 0.08466 0.10232 0.12239 0.15914 0.15967 Eigenvalues --- 0.16153 0.17759 0.32412 0.36013 0.36029 Eigenvalues --- 0.36030 0.36030 0.36050 0.36056 0.36059 Eigenvalues --- 0.36059 0.36367 0.36373 0.39224 0.39619 Eigenvalues --- 0.41617 0.497671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D5 D42 1 0.57559 -0.57272 0.17048 -0.17048 0.16976 D6 D33 D18 D34 D21 1 -0.16976 0.16798 -0.16798 0.16785 -0.16785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06621 -0.06621 -0.01174 -0.17288 2 R2 -0.57559 0.57559 0.00000 0.00680 3 R3 0.00348 -0.00348 0.00000 0.01823 4 R4 0.00419 -0.00419 0.00000 0.01931 5 R5 -0.06574 0.06574 0.00041 0.02045 6 R6 0.00011 -0.00011 -0.01806 0.02899 7 R7 0.57272 -0.57272 0.00000 0.03276 8 R8 -0.00344 0.00344 0.00000 0.04364 9 R9 -0.00414 0.00414 -0.01135 0.05174 10 R10 -0.06574 0.06574 0.00000 0.05445 11 R11 -0.00414 0.00414 0.00451 0.05677 12 R12 -0.00344 0.00344 0.00000 0.05709 13 R13 0.06621 -0.06621 -0.00199 0.05995 14 R14 0.00011 -0.00011 0.00159 0.07084 15 R15 0.00348 -0.00348 0.00000 0.07247 16 R16 0.00419 -0.00419 0.00000 0.07736 17 A1 0.11100 -0.11100 -0.00421 0.07891 18 A2 -0.02548 0.02548 0.00282 0.07925 19 A3 -0.02732 0.02732 -0.00049 0.08267 20 A4 0.00834 -0.00834 0.00000 0.08320 21 A5 0.04439 -0.04439 -0.00825 0.08466 22 A6 -0.02337 0.02337 0.00000 0.10232 23 A7 -0.00042 0.00042 0.00000 0.12239 24 A8 -0.01273 0.01273 0.00865 0.15914 25 A9 0.01317 -0.01317 0.00000 0.15967 26 A10 -0.11160 0.11160 -0.01927 0.16153 27 A11 0.02608 -0.02608 0.00000 0.17759 28 A12 0.04001 -0.04001 0.01441 0.32412 29 A13 -0.00768 0.00768 -0.00254 0.36013 30 A14 -0.04529 0.04529 -0.00166 0.36029 31 A15 0.02825 -0.02825 0.00000 0.36030 32 A16 -0.11160 0.11160 0.00000 0.36030 33 A17 -0.04529 0.04529 -0.00232 0.36050 34 A18 -0.00768 0.00768 0.00058 0.36056 35 A19 0.04001 -0.04001 0.00000 0.36059 36 A20 0.02608 -0.02608 0.00000 0.36059 37 A21 0.02825 -0.02825 0.00000 0.36367 38 A22 -0.00042 0.00042 0.00204 0.36373 39 A23 0.01317 -0.01317 0.00000 0.39224 40 A24 -0.01273 0.01273 -0.00380 0.39619 41 A25 0.11100 -0.11100 0.00000 0.41617 42 A26 0.00834 -0.00834 -0.04552 0.49767 43 A27 0.04439 -0.04439 0.000001000.00000 44 A28 -0.02548 0.02548 0.000001000.00000 45 A29 -0.02732 0.02732 0.000001000.00000 46 A30 -0.02337 0.02337 0.000001000.00000 47 D1 0.05576 -0.05576 0.000001000.00000 48 D2 0.05505 -0.05505 0.000001000.00000 49 D3 -0.01330 0.01330 0.000001000.00000 50 D4 -0.01402 0.01402 0.000001000.00000 51 D5 0.17048 -0.17048 0.000001000.00000 52 D6 0.16976 -0.16976 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00871 0.00871 0.000001000.00000 55 D9 -0.00606 0.00606 0.000001000.00000 56 D10 0.00871 -0.00871 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00265 -0.00265 0.000001000.00000 59 D13 0.00606 -0.00606 0.000001000.00000 60 D14 -0.00265 0.00265 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05487 -0.05487 0.000001000.00000 63 D17 -0.01328 0.01328 0.000001000.00000 64 D18 0.16798 -0.16798 0.000001000.00000 65 D19 0.05474 -0.05474 0.000001000.00000 66 D20 -0.01342 0.01342 0.000001000.00000 67 D21 0.16785 -0.16785 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00053 -0.00053 0.000001000.00000 70 D24 -0.00375 0.00375 0.000001000.00000 71 D25 0.00375 -0.00375 0.000001000.00000 72 D26 0.00429 -0.00429 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00053 0.00053 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00429 0.00429 0.000001000.00000 77 D31 -0.05487 0.05487 0.000001000.00000 78 D32 -0.05474 0.05474 0.000001000.00000 79 D33 -0.16798 0.16798 0.000001000.00000 80 D34 -0.16785 0.16785 0.000001000.00000 81 D35 0.01328 -0.01328 0.000001000.00000 82 D36 0.01342 -0.01342 0.000001000.00000 83 D37 -0.05576 0.05576 0.000001000.00000 84 D38 0.01330 -0.01330 0.000001000.00000 85 D39 -0.17048 0.17048 0.000001000.00000 86 D40 -0.05505 0.05505 0.000001000.00000 87 D41 0.01402 -0.01402 0.000001000.00000 88 D42 -0.16976 0.16976 0.000001000.00000 RFO step: Lambda0=7.934854640D-04 Lambda=-1.73994215D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822637 RMS(Int)= 0.00316020 Iteration 2 RMS(Cart)= 0.00331980 RMS(Int)= 0.00123668 Iteration 3 RMS(Cart)= 0.00001678 RMS(Int)= 0.00123662 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123662 ClnCor: largest displacement from symmetrization is 2.91D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64811 -0.03127 0.00000 -0.02867 -0.02866 2.61945 R2 4.60115 0.01938 0.00000 0.00708 0.00688 4.60803 R3 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R4 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 R5 2.61449 -0.03196 0.00000 -0.02104 -0.02104 2.59345 R6 2.02084 -0.00006 0.00000 0.01792 0.01792 2.03876 R7 4.80681 0.02952 0.00000 -0.09516 -0.09496 4.71185 R8 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R9 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R10 2.61449 -0.03196 0.00000 -0.02104 -0.02104 2.59345 R11 2.03640 -0.00288 0.00000 -0.00406 -0.00406 2.03234 R12 2.03777 -0.00150 0.00000 -0.00128 -0.00128 2.03649 R13 2.64811 -0.03127 0.00000 -0.02867 -0.02866 2.61945 R14 2.02084 -0.00006 0.00000 0.01792 0.01792 2.03876 R15 2.03750 -0.00297 0.00000 -0.00398 -0.00398 2.03353 R16 2.03668 -0.00430 0.00000 -0.00687 -0.00687 2.02981 A1 1.51622 0.01462 0.00000 0.03717 0.04043 1.55664 A2 2.07601 -0.00109 0.00000 0.01054 0.01039 2.08641 A3 2.09840 -0.00198 0.00000 0.00371 0.00373 2.10213 A4 1.86064 -0.01933 0.00000 -0.04525 -0.04660 1.81404 A5 1.75081 0.00224 0.00000 -0.04918 -0.05082 1.69999 A6 2.01268 0.00394 0.00000 0.01223 0.01028 2.02296 A7 2.21057 0.00351 0.00000 -0.05208 -0.05361 2.15696 A8 2.03455 -0.00254 0.00000 0.02216 0.02094 2.05549 A9 2.03635 -0.00172 0.00000 0.02469 0.02332 2.05967 A10 1.47607 0.01240 0.00000 0.05724 0.06041 1.53648 A11 2.07358 -0.00134 0.00000 0.00958 0.00997 2.08355 A12 2.09496 -0.00128 0.00000 0.00759 0.00813 2.10309 A13 1.84925 -0.02007 0.00000 -0.05115 -0.05239 1.79687 A14 1.90713 -0.00175 0.00000 -0.06332 -0.06591 1.84121 A15 1.96585 0.00743 0.00000 0.01625 0.01330 1.97916 A16 1.47607 0.01240 0.00000 0.05724 0.06041 1.53648 A17 1.90713 -0.00175 0.00000 -0.06332 -0.06591 1.84121 A18 1.84925 -0.02007 0.00000 -0.05115 -0.05239 1.79687 A19 2.09496 -0.00128 0.00000 0.00759 0.00813 2.10309 A20 2.07358 -0.00134 0.00000 0.00958 0.00997 2.08355 A21 1.96585 0.00743 0.00000 0.01625 0.01330 1.97916 A22 2.21057 0.00351 0.00000 -0.05208 -0.05361 2.15696 A23 2.03635 -0.00172 0.00000 0.02469 0.02332 2.05967 A24 2.03455 -0.00254 0.00000 0.02216 0.02094 2.05549 A25 1.51622 0.01462 0.00000 0.03717 0.04043 1.55664 A26 1.86064 -0.01933 0.00000 -0.04525 -0.04660 1.81404 A27 1.75081 0.00224 0.00000 -0.04918 -0.05082 1.69999 A28 2.07601 -0.00109 0.00000 0.01054 0.01039 2.08641 A29 2.09840 -0.00198 0.00000 0.00371 0.00373 2.10213 A30 2.01268 0.00394 0.00000 0.01223 0.01028 2.02296 D1 1.73020 -0.02614 0.00000 -0.10950 -0.10880 1.62140 D2 -1.34594 -0.01179 0.00000 -0.01140 -0.01153 -1.35746 D3 -0.14201 -0.01204 0.00000 -0.07964 -0.07958 -0.22159 D4 3.06504 0.00232 0.00000 0.01846 0.01769 3.08273 D5 -2.80558 -0.01513 0.00000 -0.14465 -0.14381 -2.94938 D6 0.40147 -0.00077 0.00000 -0.04655 -0.04654 0.35494 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08234 -0.00138 0.00000 -0.01788 -0.01733 -2.09967 D9 2.09735 0.00069 0.00000 0.00833 0.00765 2.10500 D10 2.08234 0.00138 0.00000 0.01788 0.01733 2.09967 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10350 0.00207 0.00000 0.02621 0.02498 -2.07852 D13 -2.09735 -0.00069 0.00000 -0.00833 -0.00765 -2.10500 D14 2.10350 -0.00207 0.00000 -0.02621 -0.02498 2.07852 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.71025 0.02724 0.00000 0.10114 0.09966 -1.61060 D17 0.12653 0.01098 0.00000 0.07434 0.07403 0.20056 D18 2.66795 0.02222 0.00000 0.14065 0.13962 2.80757 D19 1.36582 0.01284 0.00000 0.00286 0.00208 1.36790 D20 -3.08058 -0.00341 0.00000 -0.02394 -0.02354 -3.10412 D21 -0.53916 0.00782 0.00000 0.04238 0.04205 -0.49711 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09366 -0.00280 0.00000 -0.02222 -0.02100 -2.11466 D24 2.06720 0.00106 0.00000 0.02324 0.02234 2.08954 D25 -2.06720 -0.00106 0.00000 -0.02324 -0.02234 -2.08954 D26 2.12232 -0.00386 0.00000 -0.04546 -0.04334 2.07899 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09366 0.00280 0.00000 0.02222 0.02100 2.11466 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12232 0.00386 0.00000 0.04546 0.04334 -2.07899 D31 1.71025 -0.02724 0.00000 -0.10114 -0.09966 1.61060 D32 -1.36582 -0.01284 0.00000 -0.00286 -0.00208 -1.36790 D33 -2.66795 -0.02222 0.00000 -0.14065 -0.13962 -2.80757 D34 0.53916 -0.00782 0.00000 -0.04238 -0.04205 0.49711 D35 -0.12653 -0.01098 0.00000 -0.07434 -0.07403 -0.20056 D36 3.08058 0.00341 0.00000 0.02394 0.02354 3.10412 D37 -1.73020 0.02614 0.00000 0.10950 0.10880 -1.62140 D38 0.14201 0.01204 0.00000 0.07964 0.07958 0.22159 D39 2.80558 0.01513 0.00000 0.14465 0.14381 2.94938 D40 1.34594 0.01179 0.00000 0.01140 0.01153 1.35746 D41 -3.06504 -0.00232 0.00000 -0.01846 -0.01769 -3.08273 D42 -0.40147 0.00077 0.00000 0.04655 0.04654 -0.35494 Item Value Threshold Converged? Maximum Force 0.031955 0.000450 NO RMS Force 0.012376 0.000300 NO Maximum Displacement 0.186113 0.001800 NO RMS Displacement 0.059600 0.001200 NO Predicted change in Energy=-2.662749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994862 -2.223301 1.471975 2 6 0 -0.405671 -0.981542 1.651716 3 6 0 -0.785772 0.145385 0.966866 4 6 0 0.961152 -0.398934 -0.726953 5 6 0 1.275276 -1.505303 0.021868 6 6 0 0.713571 -2.755626 -0.184523 7 1 0 -1.918514 -2.298150 0.924941 8 1 0 -0.784974 -3.028701 2.150967 9 1 0 0.489798 -0.932098 2.251416 10 1 0 -1.695279 0.131261 0.388972 11 1 0 -0.531110 1.121897 1.338617 12 1 0 1.618380 0.452145 -0.745531 13 1 0 0.390126 -0.518524 -1.633040 14 1 0 1.877605 -1.364520 0.905796 15 1 0 0.153087 -2.943634 -1.083686 16 1 0 1.117363 -3.621444 0.306460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386152 0.000000 3 C 2.430951 1.372392 0.000000 4 C 3.462599 2.804587 2.493401 0.000000 5 C 2.787804 2.399232 2.804587 1.372392 0.000000 6 C 2.438463 2.787804 3.462599 2.430951 1.386152 7 H 1.076096 2.133155 2.693645 3.824690 3.412395 8 H 1.074128 2.141023 3.387759 4.271657 3.331430 9 H 2.116352 1.078865 2.106683 3.062208 2.432370 10 H 2.684668 2.120364 1.077667 2.929680 3.411349 11 H 3.379823 2.130311 1.075467 2.967550 3.449498 12 H 4.347916 3.449498 2.967550 1.075467 2.130311 13 H 3.803364 3.411349 2.929680 1.077667 2.120364 14 H 3.051087 2.432370 3.062208 2.106683 1.078865 15 H 2.892761 3.412395 3.824690 2.693645 2.133155 16 H 2.788319 3.331430 4.271657 3.387759 2.141023 6 7 8 9 10 6 C 0.000000 7 H 2.892761 0.000000 8 H 2.788319 1.822569 0.000000 9 H 3.051087 3.070114 2.455784 0.000000 10 H 3.803364 2.497826 3.730770 3.061698 0.000000 11 H 4.347916 3.713858 4.236960 2.468674 1.799577 12 H 3.379823 4.781654 5.126607 3.488770 3.517158 13 H 2.684668 3.878164 4.690475 3.907681 2.976520 14 H 2.116352 3.909291 3.377762 1.980831 3.907681 15 H 1.076096 2.956816 3.369002 3.909291 3.878164 16 H 1.074128 3.369002 2.715223 3.377762 4.690475 11 12 13 14 15 11 H 0.000000 12 H 3.067988 0.000000 13 H 3.517158 1.799577 0.000000 14 H 3.488770 2.468674 3.061698 0.000000 15 H 4.781654 3.713858 2.497826 3.070114 0.000000 16 H 5.126607 4.236960 3.730770 2.455784 1.822569 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753631 0.975803 1.219231 2 6 0 -0.400212 0.207897 1.199616 3 6 0 -0.400212 -1.163687 1.246701 4 6 0 -0.400212 -1.163687 -1.246701 5 6 0 -0.400212 0.207897 -1.199616 6 6 0 0.753631 0.975803 -1.219231 7 1 0 1.691922 0.517090 1.478408 8 1 0 0.697197 2.039485 1.357611 9 1 0 -1.333162 0.707686 0.990416 10 1 0 0.511865 -1.684388 1.488260 11 1 0 -1.287063 -1.699958 1.533994 12 1 0 -1.287063 -1.699958 -1.533994 13 1 0 0.511865 -1.684388 -1.488260 14 1 0 -1.333162 0.707686 -0.990416 15 1 0 1.691922 0.517090 -1.478408 16 1 0 0.697197 2.039485 -1.357611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573861 3.4866457 2.2756873 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4199175096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000000 0.000000 0.015676 Ang= 1.80 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554335510 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016295936 0.010392361 -0.005155215 2 6 -0.041983361 0.002201349 0.024738315 3 6 -0.001791094 -0.004695553 0.006053564 4 6 0.004293263 -0.006591359 0.000154166 5 6 0.023454646 -0.018188274 -0.038710452 6 6 -0.001430553 0.015915702 0.012032410 7 1 0.003509235 -0.000712557 -0.002228621 8 1 0.003815463 -0.000289794 -0.003863286 9 1 -0.010730010 0.002123917 0.005901526 10 1 0.004152135 -0.002764255 -0.003256366 11 1 0.011940112 -0.001646606 -0.007847983 12 1 -0.007756001 0.004490444 0.011249391 13 1 -0.003869429 -0.000264842 0.004521352 14 1 0.006071299 -0.003111150 -0.010389042 15 1 -0.002275268 0.001089819 0.003380040 16 1 -0.003696374 0.002050796 0.003420200 ------------------------------------------------------------------- Cartesian Forces: Max 0.041983361 RMS 0.011700519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019409506 RMS 0.007934817 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22077 0.00647 0.01193 0.01816 0.01968 Eigenvalues --- 0.02230 0.03480 0.04492 0.05445 0.05718 Eigenvalues --- 0.05748 0.05936 0.06400 0.07292 0.07304 Eigenvalues --- 0.07644 0.07821 0.08100 0.08128 0.08305 Eigenvalues --- 0.08513 0.09967 0.12608 0.15770 0.15771 Eigenvalues --- 0.16192 0.17604 0.32365 0.36024 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38866 0.39316 0.40672 Eigenvalues --- 0.41490 0.495481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.56330 -0.56057 0.18605 0.18605 -0.17793 R5 D18 D33 D21 D34 1 -0.17793 0.14758 -0.14758 0.13897 -0.13897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06548 0.18605 0.00111 -0.22077 2 R2 -0.57244 -0.56057 0.00000 0.00647 3 R3 0.00340 -0.00098 -0.03409 0.01193 4 R4 0.00408 -0.00111 0.00000 0.01816 5 R5 -0.06660 -0.17793 0.00000 0.01968 6 R6 0.00003 0.01976 0.01249 0.02230 7 R7 0.57496 0.56330 0.00000 0.03480 8 R8 -0.00349 0.00091 0.00000 0.04492 9 R9 -0.00423 -0.00250 -0.01720 0.05445 10 R10 -0.06660 -0.17793 0.00222 0.05718 11 R11 -0.00423 -0.00250 0.00000 0.05748 12 R12 -0.00349 0.00091 0.00000 0.05936 13 R13 0.06548 0.18605 0.00044 0.06400 14 R14 0.00003 0.01976 0.00224 0.07292 15 R15 0.00340 -0.00098 0.00000 0.07304 16 R16 0.00408 -0.00111 0.00000 0.07644 17 A1 0.11189 0.10988 0.00832 0.07821 18 A2 -0.02220 -0.02703 0.00000 0.08100 19 A3 -0.02399 -0.02035 -0.00079 0.08128 20 A4 0.00838 0.02305 -0.00346 0.08305 21 A5 0.04074 -0.00187 -0.00499 0.08513 22 A6 -0.01903 -0.00609 0.00000 0.09967 23 A7 -0.00023 -0.04479 0.00000 0.12608 24 A8 -0.01292 0.02427 0.00921 0.15770 25 A9 0.01297 0.01899 0.00000 0.15771 26 A10 -0.10951 -0.10913 -0.02207 0.16192 27 A11 0.02315 0.03041 0.00000 0.17604 28 A12 0.03663 0.03209 0.02084 0.32365 29 A13 -0.01110 -0.00276 -0.00312 0.36024 30 A14 -0.04167 -0.02053 0.00000 0.36030 31 A15 0.02378 0.00683 0.00000 0.36030 32 A16 -0.10951 -0.10913 -0.00042 0.36030 33 A17 -0.04167 -0.02053 -0.00047 0.36056 34 A18 -0.01110 -0.00276 0.00000 0.36059 35 A19 0.03663 0.03209 0.00000 0.36059 36 A20 0.02315 0.03041 -0.00261 0.36063 37 A21 0.02378 0.00683 0.00000 0.36367 38 A22 -0.00023 -0.04479 -0.01447 0.38866 39 A23 0.01297 0.01899 0.00000 0.39316 40 A24 -0.01292 0.02427 -0.00636 0.40672 41 A25 0.11189 0.10988 0.00000 0.41490 42 A26 0.00838 0.02305 -0.05035 0.49548 43 A27 0.04074 -0.00187 0.000001000.00000 44 A28 -0.02220 -0.02703 0.000001000.00000 45 A29 -0.02399 -0.02035 0.000001000.00000 46 A30 -0.01903 -0.00609 0.000001000.00000 47 D1 0.05708 0.05583 0.000001000.00000 48 D2 0.05727 0.06485 0.000001000.00000 49 D3 -0.01484 -0.03122 0.000001000.00000 50 D4 -0.01465 -0.02219 0.000001000.00000 51 D5 0.16894 0.11726 0.000001000.00000 52 D6 0.16914 0.12628 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00926 -0.00557 0.000001000.00000 55 D9 -0.00583 -0.00500 0.000001000.00000 56 D10 0.00926 0.00557 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00343 0.00057 0.000001000.00000 59 D13 0.00583 0.00500 0.000001000.00000 60 D14 -0.00343 -0.00057 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06157 0.06212 0.000001000.00000 63 D17 -0.01140 -0.00027 0.000001000.00000 64 D18 0.17133 0.14758 0.000001000.00000 65 D19 0.05912 0.05352 0.000001000.00000 66 D20 -0.01385 -0.00888 0.000001000.00000 67 D21 0.16888 0.13897 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00022 0.00215 0.000001000.00000 70 D24 -0.00403 0.00431 0.000001000.00000 71 D25 0.00403 -0.00431 0.000001000.00000 72 D26 0.00425 -0.00216 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00022 -0.00215 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00425 0.00216 0.000001000.00000 77 D31 -0.06157 -0.06212 0.000001000.00000 78 D32 -0.05912 -0.05352 0.000001000.00000 79 D33 -0.17133 -0.14758 0.000001000.00000 80 D34 -0.16888 -0.13897 0.000001000.00000 81 D35 0.01140 0.00027 0.000001000.00000 82 D36 0.01385 0.00888 0.000001000.00000 83 D37 -0.05708 -0.05583 0.000001000.00000 84 D38 0.01484 0.03122 0.000001000.00000 85 D39 -0.16894 -0.11726 0.000001000.00000 86 D40 -0.05727 -0.06485 0.000001000.00000 87 D41 0.01465 0.02219 0.000001000.00000 88 D42 -0.16914 -0.12628 0.000001000.00000 RFO step: Lambda0=5.546494818D-06 Lambda=-3.89599175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.07441188 RMS(Int)= 0.00356911 Iteration 2 RMS(Cart)= 0.00432326 RMS(Int)= 0.00130759 Iteration 3 RMS(Cart)= 0.00002079 RMS(Int)= 0.00130748 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00130748 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61945 -0.01713 0.00000 -0.01038 -0.01038 2.60907 R2 4.60803 0.00940 0.00000 -0.09861 -0.09845 4.50958 R3 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R4 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 R5 2.59345 -0.00932 0.00000 0.00530 0.00529 2.59874 R6 2.03876 -0.00553 0.00000 -0.00588 -0.00588 2.03288 R7 4.71185 0.01171 0.00000 -0.15276 -0.15292 4.55893 R8 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R9 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R10 2.59345 -0.00932 0.00000 0.00530 0.00529 2.59874 R11 2.03234 -0.00138 0.00000 -0.00249 -0.00249 2.02985 R12 2.03649 -0.00172 0.00000 -0.00483 -0.00483 2.03166 R13 2.61945 -0.01713 0.00000 -0.01038 -0.01038 2.60907 R14 2.03876 -0.00553 0.00000 -0.00588 -0.00588 2.03288 R15 2.03353 -0.00183 0.00000 -0.00423 -0.00423 2.02930 R16 2.02981 -0.00148 0.00000 -0.00189 -0.00189 2.02792 A1 1.55664 0.01071 0.00000 0.06142 0.06354 1.62019 A2 2.08641 -0.00080 0.00000 -0.00174 -0.00076 2.08565 A3 2.10213 -0.00063 0.00000 0.00906 0.00905 2.11118 A4 1.81404 -0.01480 0.00000 -0.07347 -0.07431 1.73973 A5 1.69999 0.00232 0.00000 -0.02480 -0.02639 1.67359 A6 2.02296 0.00199 0.00000 0.00710 0.00525 2.02821 A7 2.15696 0.00590 0.00000 -0.02631 -0.02732 2.12964 A8 2.05549 -0.00390 0.00000 0.00636 0.00512 2.06061 A9 2.05967 -0.00332 0.00000 0.00760 0.00631 2.06598 A10 1.53648 0.01035 0.00000 0.07264 0.07440 1.61088 A11 2.08355 -0.00124 0.00000 -0.00087 0.00039 2.08395 A12 2.10309 -0.00055 0.00000 0.01234 0.01333 2.11642 A13 1.79687 -0.01524 0.00000 -0.07870 -0.07970 1.71717 A14 1.84121 -0.00222 0.00000 -0.06637 -0.06828 1.77293 A15 1.97916 0.00499 0.00000 0.02379 0.01914 1.99829 A16 1.53648 0.01035 0.00000 0.07264 0.07440 1.61088 A17 1.84121 -0.00222 0.00000 -0.06637 -0.06828 1.77293 A18 1.79687 -0.01524 0.00000 -0.07870 -0.07970 1.71717 A19 2.10309 -0.00055 0.00000 0.01234 0.01333 2.11642 A20 2.08355 -0.00124 0.00000 -0.00087 0.00039 2.08395 A21 1.97916 0.00499 0.00000 0.02379 0.01914 1.99829 A22 2.15696 0.00590 0.00000 -0.02631 -0.02732 2.12964 A23 2.05967 -0.00332 0.00000 0.00760 0.00631 2.06598 A24 2.05549 -0.00390 0.00000 0.00636 0.00512 2.06061 A25 1.55664 0.01071 0.00000 0.06142 0.06354 1.62019 A26 1.81404 -0.01480 0.00000 -0.07347 -0.07431 1.73973 A27 1.69999 0.00232 0.00000 -0.02480 -0.02639 1.67359 A28 2.08641 -0.00080 0.00000 -0.00174 -0.00076 2.08565 A29 2.10213 -0.00063 0.00000 0.00906 0.00905 2.11118 A30 2.02296 0.00199 0.00000 0.00710 0.00525 2.02821 D1 1.62140 -0.01928 0.00000 -0.12940 -0.12892 1.49248 D2 -1.35746 -0.00930 0.00000 -0.04008 -0.04012 -1.39758 D3 -0.22159 -0.00828 0.00000 -0.07994 -0.07995 -0.30154 D4 3.08273 0.00170 0.00000 0.00938 0.00885 3.09158 D5 -2.94938 -0.01029 0.00000 -0.12125 -0.12049 -3.06988 D6 0.35494 -0.00031 0.00000 -0.03193 -0.03169 0.32324 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09967 -0.00026 0.00000 -0.00589 -0.00464 -2.10431 D9 2.10500 0.00103 0.00000 0.01642 0.01608 2.12108 D10 2.09967 0.00026 0.00000 0.00589 0.00464 2.10431 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.07852 0.00129 0.00000 0.02231 0.02072 -2.05779 D13 -2.10500 -0.00103 0.00000 -0.01642 -0.01608 -2.12108 D14 2.07852 -0.00129 0.00000 -0.02231 -0.02072 2.05779 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.61060 0.01941 0.00000 0.12379 0.12326 -1.48734 D17 0.20056 0.00763 0.00000 0.07453 0.07421 0.27477 D18 2.80757 0.01582 0.00000 0.15569 0.15507 2.96264 D19 1.36790 0.00935 0.00000 0.03415 0.03408 1.40198 D20 -3.10412 -0.00242 0.00000 -0.01512 -0.01497 -3.11909 D21 -0.49711 0.00576 0.00000 0.06604 0.06589 -0.43122 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.11466 -0.00228 0.00000 -0.02646 -0.02466 -2.13931 D24 2.08954 -0.00014 0.00000 0.00970 0.00779 2.09733 D25 -2.08954 0.00014 0.00000 -0.00970 -0.00779 -2.09733 D26 2.07899 -0.00214 0.00000 -0.03616 -0.03245 2.04654 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.11466 0.00228 0.00000 0.02646 0.02466 2.13931 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07899 0.00214 0.00000 0.03616 0.03245 -2.04654 D31 1.61060 -0.01941 0.00000 -0.12379 -0.12326 1.48734 D32 -1.36790 -0.00935 0.00000 -0.03415 -0.03408 -1.40198 D33 -2.80757 -0.01582 0.00000 -0.15569 -0.15507 -2.96264 D34 0.49711 -0.00576 0.00000 -0.06604 -0.06589 0.43122 D35 -0.20056 -0.00763 0.00000 -0.07453 -0.07421 -0.27477 D36 3.10412 0.00242 0.00000 0.01512 0.01497 3.11909 D37 -1.62140 0.01928 0.00000 0.12940 0.12892 -1.49248 D38 0.22159 0.00828 0.00000 0.07994 0.07995 0.30154 D39 2.94938 0.01029 0.00000 0.12125 0.12049 3.06988 D40 1.35746 0.00930 0.00000 0.04008 0.04012 1.39758 D41 -3.08273 -0.00170 0.00000 -0.00938 -0.00885 -3.09158 D42 -0.35494 0.00031 0.00000 0.03193 0.03169 -0.32324 Item Value Threshold Converged? Maximum Force 0.019410 0.000450 NO RMS Force 0.007935 0.000300 NO Maximum Displacement 0.210997 0.001800 NO RMS Displacement 0.075031 0.001200 NO Predicted change in Energy=-2.316848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970841 -2.219441 1.457164 2 6 0 -0.435838 -0.971673 1.708309 3 6 0 -0.755857 0.126103 0.944355 4 6 0 0.934372 -0.400550 -0.694493 5 6 0 1.331614 -1.522388 -0.005413 6 6 0 0.701092 -2.740393 -0.163944 7 1 0 -1.848866 -2.304819 0.844827 8 1 0 -0.760780 -3.050380 2.102937 9 1 0 0.415765 -0.908495 2.362550 10 1 0 -1.615886 0.088371 0.300317 11 1 0 -0.465923 1.116458 1.242573 12 1 0 1.526484 0.495651 -0.689267 13 1 0 0.294067 -0.506745 -1.551576 14 1 0 1.989260 -1.398776 0.836887 15 1 0 0.076059 -2.904600 -1.021583 16 1 0 1.065454 -3.619411 0.332219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380661 0.000000 3 C 2.410553 1.375192 0.000000 4 C 3.401151 2.824379 2.412480 0.000000 5 C 2.815370 2.522700 2.824379 1.375192 0.000000 6 C 2.386366 2.815370 3.401151 2.410553 1.380661 7 H 1.073859 2.125918 2.667200 3.707042 3.383867 8 H 1.073131 2.140641 3.381181 4.209603 3.340362 9 H 2.112102 1.075755 2.110537 3.142049 2.612067 10 H 2.660897 2.121002 1.075108 2.780739 3.372799 11 H 3.380712 2.139652 1.074151 2.830966 3.428136 12 H 4.267964 3.428136 2.830966 1.074151 2.139652 13 H 3.685896 3.372799 2.780739 1.075108 2.121002 14 H 3.133757 2.612067 3.142049 2.110537 1.075755 15 H 2.776622 3.383867 3.707042 2.667200 2.125918 16 H 2.715127 3.340362 4.209603 3.381181 2.140641 6 7 8 9 10 6 C 0.000000 7 H 2.776622 0.000000 8 H 2.715127 1.822809 0.000000 9 H 3.133757 3.062965 2.457504 0.000000 10 H 3.685896 2.465386 3.719194 3.061723 0.000000 11 H 4.267964 3.711586 4.264940 2.476319 1.807547 12 H 3.380712 4.646403 5.059873 3.538207 3.319585 13 H 2.660897 3.683474 4.575833 3.936571 2.726095 14 H 2.112102 3.943626 3.448681 2.245865 3.936571 15 H 1.073859 2.747464 3.237928 3.943626 3.683474 16 H 1.073131 3.237928 2.606602 3.448681 4.575833 11 12 13 14 15 11 H 0.000000 12 H 2.843782 0.000000 13 H 3.319585 1.807547 0.000000 14 H 3.538207 2.476319 3.061723 0.000000 15 H 4.646403 3.711586 2.465386 3.062965 0.000000 16 H 5.059873 4.264940 3.719194 2.457504 1.822809 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759564 0.957547 1.193183 2 6 0 -0.406979 0.222185 1.261350 3 6 0 -0.406979 -1.151901 1.206240 4 6 0 -0.406979 -1.151901 -1.206240 5 6 0 -0.406979 0.222185 -1.261350 6 6 0 0.759564 0.957547 -1.193183 7 1 0 1.701028 0.473585 1.373732 8 1 0 0.746571 2.024934 1.303301 9 1 0 -1.340061 0.739338 1.122933 10 1 0 0.512569 -1.686410 1.363048 11 1 0 -1.293736 -1.718433 1.421891 12 1 0 -1.293736 -1.718433 -1.421891 13 1 0 0.512569 -1.686410 -1.363048 14 1 0 -1.340061 0.739338 -1.122933 15 1 0 1.701028 0.473585 -1.373732 16 1 0 0.746571 2.024934 -1.303301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799992 3.5218079 2.3073248 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0646995101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005832 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577194332 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015994512 0.004591628 -0.003670604 2 6 -0.029932217 0.000534939 0.008364737 3 6 0.006579386 -0.002397607 0.000251295 4 6 -0.000374029 -0.000231014 0.006993334 5 6 0.007579187 -0.011153121 -0.028006363 6 6 -0.001797290 0.010135319 0.013580348 7 1 0.001469400 -0.001044525 -0.001686935 8 1 0.001292514 0.000473421 -0.001196531 9 1 -0.006055476 0.001941887 0.004975757 10 1 0.001727880 -0.001486536 -0.001703671 11 1 0.007005937 -0.002015564 -0.003474293 12 1 -0.003795722 0.001350091 0.006999008 13 1 -0.002044869 -0.000310997 0.001954391 14 1 0.005219775 -0.001571333 -0.005956739 15 1 -0.001898450 0.000004853 0.001578537 16 1 -0.000970539 0.001178558 0.000997728 ------------------------------------------------------------------- Cartesian Forces: Max 0.029932217 RMS 0.007782480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012857400 RMS 0.004966673 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 --- -0.22028 0.00625 0.01546 0.01747 0.02011 Eigenvalues --- 0.02402 0.03706 0.04722 0.05577 0.05842 Eigenvalues --- 0.05903 0.06160 0.06729 0.07186 0.07423 Eigenvalues --- 0.07686 0.07826 0.07856 0.07934 0.08552 Eigenvalues --- 0.08924 0.09471 0.13340 0.15460 0.15481 Eigenvalues --- 0.16089 0.17845 0.32194 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36061 0.36367 0.38835 0.39346 0.40702 Eigenvalues --- 0.41442 0.492171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.56909 -0.56106 0.18572 0.18572 -0.17777 R5 D33 D18 D34 D21 1 -0.17777 -0.14421 0.14421 -0.13835 0.13835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06527 0.18572 -0.00117 -0.22028 2 R2 -0.57366 -0.56106 0.00000 0.00625 3 R3 0.00335 -0.00097 -0.02444 0.01546 4 R4 0.00405 -0.00110 0.00000 0.01747 5 R5 -0.06657 -0.17777 0.00000 0.02011 6 R6 -0.00002 0.01977 0.01461 0.02402 7 R7 0.57403 0.56909 0.00000 0.03706 8 R8 -0.00355 0.00095 0.00000 0.04722 9 R9 -0.00426 -0.00246 0.00533 0.05577 10 R10 -0.06657 -0.17777 0.00000 0.05842 11 R11 -0.00426 -0.00246 -0.01212 0.05903 12 R12 -0.00355 0.00095 0.00000 0.06160 13 R13 0.06527 0.18572 0.00068 0.06729 14 R14 -0.00002 0.01977 0.00170 0.07186 15 R15 0.00335 -0.00097 0.00000 0.07423 16 R16 0.00405 -0.00110 0.00000 0.07686 17 A1 0.11121 0.10749 -0.00239 0.07826 18 A2 -0.01837 -0.02362 0.00000 0.07856 19 A3 -0.02440 -0.02018 -0.00112 0.07934 20 A4 0.00835 0.02481 -0.00236 0.08552 21 A5 0.03975 -0.00179 -0.00078 0.08924 22 A6 -0.01570 -0.00426 0.00000 0.09471 23 A7 -0.00059 -0.04336 0.00000 0.13340 24 A8 -0.01278 0.02288 0.00000 0.15460 25 A9 0.01285 0.01842 0.00348 0.15481 26 A10 -0.10712 -0.10347 -0.01177 0.16089 27 A11 0.01860 0.02569 0.00000 0.17845 28 A12 0.03380 0.02803 0.01406 0.32194 29 A13 -0.01299 -0.00309 -0.00051 0.36028 30 A14 -0.04114 -0.02181 0.00000 0.36030 31 A15 0.01873 0.00360 0.00000 0.36030 32 A16 -0.10712 -0.10347 -0.00015 0.36031 33 A17 -0.04114 -0.02181 -0.00058 0.36056 34 A18 -0.01299 -0.00309 0.00000 0.36059 35 A19 0.03380 0.02803 0.00000 0.36059 36 A20 0.01860 0.02569 -0.00145 0.36061 37 A21 0.01873 0.00360 0.00000 0.36367 38 A22 -0.00059 -0.04336 -0.00690 0.38835 39 A23 0.01285 0.01842 0.00000 0.39346 40 A24 -0.01278 0.02288 -0.00308 0.40702 41 A25 0.11121 0.10749 0.00000 0.41442 42 A26 0.00835 0.02481 -0.02755 0.49217 43 A27 0.03975 -0.00179 0.000001000.00000 44 A28 -0.01837 -0.02362 0.000001000.00000 45 A29 -0.02440 -0.02018 0.000001000.00000 46 A30 -0.01570 -0.00426 0.000001000.00000 47 D1 0.05666 0.05889 0.000001000.00000 48 D2 0.05724 0.06531 0.000001000.00000 49 D3 -0.01553 -0.02929 0.000001000.00000 50 D4 -0.01495 -0.02287 0.000001000.00000 51 D5 0.16822 0.11997 0.000001000.00000 52 D6 0.16881 0.12640 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00774 -0.00410 0.000001000.00000 55 D9 -0.00305 -0.00438 0.000001000.00000 56 D10 0.00774 0.00410 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00469 -0.00028 0.000001000.00000 59 D13 0.00305 0.00438 0.000001000.00000 60 D14 -0.00469 0.00028 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06393 0.05788 0.000001000.00000 63 D17 -0.01063 -0.00203 0.000001000.00000 64 D18 0.17437 0.14421 0.000001000.00000 65 D19 0.05980 0.05202 0.000001000.00000 66 D20 -0.01477 -0.00789 0.000001000.00000 67 D21 0.17024 0.13835 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00112 0.00266 0.000001000.00000 70 D24 -0.00352 0.00572 0.000001000.00000 71 D25 0.00352 -0.00572 0.000001000.00000 72 D26 0.00464 -0.00306 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00112 -0.00266 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00464 0.00306 0.000001000.00000 77 D31 -0.06393 -0.05788 0.000001000.00000 78 D32 -0.05980 -0.05202 0.000001000.00000 79 D33 -0.17437 -0.14421 0.000001000.00000 80 D34 -0.17024 -0.13835 0.000001000.00000 81 D35 0.01063 0.00203 0.000001000.00000 82 D36 0.01477 0.00789 0.000001000.00000 83 D37 -0.05666 -0.05889 0.000001000.00000 84 D38 0.01553 0.02929 0.000001000.00000 85 D39 -0.16822 -0.11997 0.000001000.00000 86 D40 -0.05724 -0.06531 0.000001000.00000 87 D41 0.01495 0.02287 0.000001000.00000 88 D42 -0.16881 -0.12640 0.000001000.00000 RFO step: Lambda0=6.186763578D-06 Lambda=-2.45748883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06686677 RMS(Int)= 0.00227521 Iteration 2 RMS(Cart)= 0.00329219 RMS(Int)= 0.00062795 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00062793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062793 ClnCor: largest displacement from symmetrization is 8.42D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 -0.00961 0.00000 -0.00588 -0.00587 2.60320 R2 4.50958 0.00205 0.00000 -0.14240 -0.14231 4.36727 R3 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02931 R4 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 R5 2.59874 -0.00551 0.00000 -0.00133 -0.00134 2.59740 R6 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R7 4.55893 0.00069 0.00000 -0.17738 -0.17747 4.38145 R8 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R9 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R10 2.59874 -0.00551 0.00000 -0.00133 -0.00134 2.59740 R11 2.02985 -0.00093 0.00000 -0.00259 -0.00259 2.02726 R12 2.03166 -0.00031 0.00000 -0.00117 -0.00117 2.03049 R13 2.60907 -0.00961 0.00000 -0.00588 -0.00587 2.60320 R14 2.03288 -0.00165 0.00000 0.00078 0.00078 2.03366 R15 2.02930 -0.00016 0.00000 0.00001 0.00001 2.02931 R16 2.02792 -0.00083 0.00000 -0.00158 -0.00158 2.02635 A1 1.62019 0.00669 0.00000 0.05789 0.05788 1.67807 A2 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A3 2.11118 -0.00082 0.00000 -0.00002 -0.00073 2.11045 A4 1.73973 -0.00993 0.00000 -0.06888 -0.06895 1.67078 A5 1.67359 0.00283 0.00000 0.00546 0.00518 1.67877 A6 2.02821 0.00070 0.00000 0.00022 -0.00022 2.02799 A7 2.12964 0.00511 0.00000 -0.00736 -0.00790 2.12174 A8 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05905 A9 2.06598 -0.00320 0.00000 -0.00431 -0.00481 2.06117 A10 1.61088 0.00687 0.00000 0.06474 0.06468 1.67556 A11 2.08395 -0.00029 0.00000 0.00031 0.00152 2.08547 A12 2.11642 -0.00096 0.00000 -0.00135 -0.00086 2.11557 A13 1.71717 -0.00986 0.00000 -0.06700 -0.06722 1.64995 A14 1.77293 -0.00063 0.00000 -0.03662 -0.03685 1.73609 A15 1.99829 0.00257 0.00000 0.01609 0.01392 2.01221 A16 1.61088 0.00687 0.00000 0.06474 0.06468 1.67556 A17 1.77293 -0.00063 0.00000 -0.03662 -0.03685 1.73609 A18 1.71717 -0.00986 0.00000 -0.06700 -0.06722 1.64995 A19 2.11642 -0.00096 0.00000 -0.00135 -0.00086 2.11557 A20 2.08395 -0.00029 0.00000 0.00031 0.00152 2.08547 A21 1.99829 0.00257 0.00000 0.01609 0.01392 2.01221 A22 2.12964 0.00511 0.00000 -0.00736 -0.00790 2.12174 A23 2.06598 -0.00320 0.00000 -0.00431 -0.00481 2.06117 A24 2.06061 -0.00311 0.00000 -0.00104 -0.00156 2.05905 A25 1.62019 0.00669 0.00000 0.05789 0.05788 1.67807 A26 1.73973 -0.00993 0.00000 -0.06888 -0.06895 1.67078 A27 1.67359 0.00283 0.00000 0.00546 0.00518 1.67877 A28 2.08565 0.00016 0.00000 0.00099 0.00212 2.08777 A29 2.11118 -0.00082 0.00000 -0.00002 -0.00073 2.11045 A30 2.02821 0.00070 0.00000 0.00022 -0.00022 2.02799 D1 1.49248 -0.01286 0.00000 -0.11244 -0.11244 1.38004 D2 -1.39758 -0.00686 0.00000 -0.05361 -0.05358 -1.45116 D3 -0.30154 -0.00529 0.00000 -0.06675 -0.06686 -0.36840 D4 3.09158 0.00071 0.00000 -0.00792 -0.00799 3.08359 D5 -3.06988 -0.00554 0.00000 -0.07047 -0.07046 -3.14033 D6 0.32324 0.00046 0.00000 -0.01164 -0.01159 0.31165 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10431 -0.00011 0.00000 -0.00328 -0.00215 -2.10646 D9 2.12108 0.00052 0.00000 0.00941 0.01010 2.13118 D10 2.10431 0.00011 0.00000 0.00328 0.00215 2.10646 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05779 0.00063 0.00000 0.01268 0.01225 -2.04555 D13 -2.12108 -0.00052 0.00000 -0.00941 -0.01010 -2.13118 D14 2.05779 -0.00063 0.00000 -0.01268 -0.01225 2.04555 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.48734 0.01272 0.00000 0.10865 0.10868 -1.37866 D17 0.27477 0.00526 0.00000 0.06881 0.06875 0.34352 D18 2.96264 0.00927 0.00000 0.11102 0.11100 3.07365 D19 1.40198 0.00672 0.00000 0.05010 0.05019 1.45217 D20 -3.11909 -0.00075 0.00000 0.01025 0.01026 -3.10883 D21 -0.43122 0.00327 0.00000 0.05247 0.05251 -0.37871 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13931 -0.00074 0.00000 -0.00947 -0.00885 -2.14816 D24 2.09733 -0.00026 0.00000 0.00402 0.00268 2.10002 D25 -2.09733 0.00026 0.00000 -0.00402 -0.00268 -2.10002 D26 2.04654 -0.00048 0.00000 -0.01348 -0.01153 2.03501 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.13931 0.00074 0.00000 0.00947 0.00885 2.14816 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.04654 0.00048 0.00000 0.01348 0.01153 -2.03501 D31 1.48734 -0.01272 0.00000 -0.10865 -0.10868 1.37866 D32 -1.40198 -0.00672 0.00000 -0.05010 -0.05019 -1.45217 D33 -2.96264 -0.00927 0.00000 -0.11102 -0.11100 -3.07365 D34 0.43122 -0.00327 0.00000 -0.05247 -0.05251 0.37871 D35 -0.27477 -0.00526 0.00000 -0.06881 -0.06875 -0.34352 D36 3.11909 0.00075 0.00000 -0.01025 -0.01026 3.10883 D37 -1.49248 0.01286 0.00000 0.11244 0.11244 -1.38004 D38 0.30154 0.00529 0.00000 0.06675 0.06686 0.36840 D39 3.06988 0.00554 0.00000 0.07047 0.07046 3.14033 D40 1.39758 0.00686 0.00000 0.05361 0.05358 1.45116 D41 -3.09158 -0.00071 0.00000 0.00792 0.00799 -3.08359 D42 -0.32324 -0.00046 0.00000 0.01164 0.01159 -0.31165 Item Value Threshold Converged? Maximum Force 0.012857 0.000450 NO RMS Force 0.004967 0.000300 NO Maximum Displacement 0.164458 0.001800 NO RMS Displacement 0.066906 0.001200 NO Predicted change in Energy=-1.332221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940363 -2.223698 1.434538 2 6 0 -0.468637 -0.964428 1.733490 3 6 0 -0.720974 0.111296 0.915966 4 6 0 0.903457 -0.394855 -0.659084 5 6 0 1.357200 -1.533335 -0.036843 6 6 0 0.678809 -2.728211 -0.135413 7 1 0 -1.774550 -2.333410 0.767240 8 1 0 -0.738257 -3.055479 2.080381 9 1 0 0.332753 -0.881791 2.446987 10 1 0 -1.535166 0.064450 0.216375 11 1 0 -0.404060 1.100303 1.184830 12 1 0 1.467707 0.517085 -0.630037 13 1 0 0.208321 -0.478798 -1.474112 14 1 0 2.076287 -1.425053 0.756453 15 1 0 -0.005183 -2.884721 -0.948340 16 1 0 1.042834 -3.610443 0.353432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377556 0.000000 3 C 2.401926 1.374482 0.000000 4 C 3.335804 2.816285 2.318566 0.000000 5 C 2.814313 2.606034 2.816285 1.374482 0.000000 6 C 2.311059 2.814313 3.335804 2.401926 1.377556 7 H 1.073867 2.124420 2.666220 3.600571 3.330845 8 H 1.072296 2.136708 3.374111 4.156779 3.345220 9 H 2.108695 1.076165 2.107270 3.195385 2.764673 10 H 2.659573 2.120781 1.074491 2.631401 3.314033 11 H 3.376234 2.137361 1.072780 2.710187 3.395669 12 H 4.192036 3.395669 2.710187 1.072780 2.137361 13 H 3.581116 3.314033 2.631401 1.074491 2.120781 14 H 3.193402 2.764673 3.195385 2.107270 1.076165 15 H 2.643789 3.330845 3.600571 2.666220 2.124420 16 H 2.650457 3.345220 4.156779 3.374111 2.136708 6 7 8 9 10 6 C 0.000000 7 H 2.643789 0.000000 8 H 2.650457 1.821984 0.000000 9 H 3.193402 3.060959 2.450792 0.000000 10 H 3.581116 2.471940 3.720690 3.059431 0.000000 11 H 4.192036 3.720619 4.264296 2.462646 1.813918 12 H 3.376234 4.537613 4.997585 3.565537 3.152545 13 H 2.659573 3.520656 4.491070 3.943717 2.488496 14 H 2.108695 3.956536 3.511799 2.488564 3.943717 15 H 1.073867 2.525434 3.120850 3.956536 3.520656 16 H 1.072296 3.120850 2.542169 3.511799 4.491070 11 12 13 14 15 11 H 0.000000 12 H 2.671590 0.000000 13 H 3.152545 1.813918 0.000000 14 H 3.565537 2.462646 3.059431 0.000000 15 H 4.537613 3.720619 2.471940 3.060959 0.000000 16 H 4.997585 4.264296 3.720690 2.450792 1.821984 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197753 1.201165 1.155530 2 6 0 -0.457925 -0.001330 1.303017 3 6 0 0.197753 -1.200758 1.159283 4 6 0 0.197753 -1.200758 -1.159283 5 6 0 -0.457925 -0.001330 -1.303017 6 6 0 0.197753 1.201165 -1.155530 7 1 0 1.265548 1.240112 1.262717 8 1 0 -0.323794 2.130925 1.271084 9 1 0 -1.532486 -0.000911 1.244282 10 1 0 1.268431 -1.231757 1.244248 11 1 0 -0.303187 -2.132830 1.335795 12 1 0 -0.303187 -2.132830 -1.335795 13 1 0 1.268431 -1.231757 -1.244248 14 1 0 -1.532486 -0.000911 -1.244282 15 1 0 1.265548 1.240112 -1.262717 16 1 0 -0.323794 2.130925 -1.271084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5036475 3.6134126 2.3498566 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3389417143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968337 0.000000 0.000000 -0.249646 Ang= -28.91 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590486830 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013357258 0.000626406 -0.003984245 2 6 -0.019452432 -0.000029742 0.003737911 3 6 0.008563062 -0.000929277 -0.003637545 4 6 -0.003590387 0.002857577 0.008146453 5 6 0.003193654 -0.007085965 -0.018219760 6 6 -0.003356958 0.005834336 0.012221877 7 1 0.000430264 -0.000646993 -0.000236279 8 1 -0.000355180 0.000291978 0.000377767 9 1 -0.004920038 0.001411700 0.003772817 10 1 0.000160063 -0.000170040 0.000065864 11 1 0.003109817 -0.000832220 -0.000961962 12 1 -0.001113449 0.000483694 0.003132921 13 1 0.000013604 -0.000124406 0.000207870 14 1 0.003933267 -0.001346874 -0.004811357 15 1 -0.000414965 -0.000383631 0.000583256 16 1 0.000442420 0.000043457 -0.000395586 ------------------------------------------------------------------- Cartesian Forces: Max 0.019452432 RMS 0.005504807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008651837 RMS 0.003133384 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21993 0.00614 0.01540 0.01658 0.02040 Eigenvalues --- 0.02437 0.03865 0.04977 0.05438 0.05852 Eigenvalues --- 0.06220 0.06236 0.06745 0.07026 0.07235 Eigenvalues --- 0.07853 0.07915 0.07928 0.07946 0.08853 Eigenvalues --- 0.09027 0.09200 0.14107 0.15221 0.15232 Eigenvalues --- 0.16052 0.18238 0.32007 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.38797 0.39322 0.40696 Eigenvalues --- 0.41430 0.491091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.57577 -0.56210 0.18523 0.18523 -0.17735 R5 D33 D18 D34 D21 1 -0.17735 -0.14035 0.14035 -0.13642 0.13642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06521 0.18523 -0.00146 -0.21993 2 R2 -0.57590 -0.56210 0.00000 0.00614 3 R3 0.00338 -0.00098 -0.01806 0.01540 4 R4 0.00407 -0.00110 0.00000 0.01658 5 R5 -0.06622 -0.17735 0.00000 0.02040 6 R6 -0.00001 0.01977 0.00969 0.02437 7 R7 0.57386 0.57577 0.00000 0.03865 8 R8 -0.00353 0.00096 0.00000 0.04977 9 R9 -0.00426 -0.00243 0.00177 0.05438 10 R10 -0.06622 -0.17735 0.00000 0.05852 11 R11 -0.00426 -0.00243 -0.00741 0.06220 12 R12 -0.00353 0.00096 0.00000 0.06236 13 R13 0.06521 0.18523 0.00111 0.06745 14 R14 -0.00001 0.01977 -0.00085 0.07026 15 R15 0.00338 -0.00098 0.00000 0.07235 16 R16 0.00407 -0.00110 0.00000 0.07853 17 A1 0.11043 0.10592 0.00033 0.07915 18 A2 -0.01587 -0.02154 0.00000 0.07928 19 A3 -0.02800 -0.02228 0.00004 0.07946 20 A4 0.00791 0.02520 0.00120 0.08853 21 A5 0.04102 -0.00072 0.00000 0.09027 22 A6 -0.01410 -0.00369 -0.00057 0.09200 23 A7 -0.00057 -0.04166 0.00000 0.14107 24 A8 -0.01227 0.02200 0.00000 0.15221 25 A9 0.01225 0.01742 0.00187 0.15232 26 A10 -0.10652 -0.09926 -0.00707 0.16052 27 A11 0.01565 0.02286 0.00000 0.18238 28 A12 0.03359 0.02660 0.01008 0.32007 29 A13 -0.01249 -0.00254 -0.00015 0.36028 30 A14 -0.04201 -0.02458 0.00000 0.36030 31 A15 0.01553 0.00180 0.00000 0.36030 32 A16 -0.10652 -0.09926 -0.00014 0.36031 33 A17 -0.04201 -0.02458 0.00006 0.36057 34 A18 -0.01249 -0.00254 0.00000 0.36059 35 A19 0.03359 0.02660 0.00000 0.36059 36 A20 0.01565 0.02286 -0.00017 0.36063 37 A21 0.01553 0.00180 0.00000 0.36367 38 A22 -0.00057 -0.04166 -0.00612 0.38797 39 A23 0.01225 0.01742 0.00000 0.39322 40 A24 -0.01227 0.02200 -0.00070 0.40696 41 A25 0.11043 0.10592 0.00000 0.41430 42 A26 0.00791 0.02520 -0.01367 0.49109 43 A27 0.04102 -0.00072 0.000001000.00000 44 A28 -0.01587 -0.02154 0.000001000.00000 45 A29 -0.02800 -0.02228 0.000001000.00000 46 A30 -0.01410 -0.00369 0.000001000.00000 47 D1 0.05609 0.05971 0.000001000.00000 48 D2 0.05617 0.06440 0.000001000.00000 49 D3 -0.01573 -0.02844 0.000001000.00000 50 D4 -0.01565 -0.02376 0.000001000.00000 51 D5 0.16817 0.12067 0.000001000.00000 52 D6 0.16824 0.12535 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00519 -0.00177 0.000001000.00000 55 D9 0.00091 -0.00226 0.000001000.00000 56 D10 0.00519 0.00177 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00610 -0.00049 0.000001000.00000 59 D13 -0.00091 0.00226 0.000001000.00000 60 D14 -0.00610 0.00049 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06302 0.05301 0.000001000.00000 63 D17 -0.01116 -0.00392 0.000001000.00000 64 D18 0.17414 0.14035 0.000001000.00000 65 D19 0.05875 0.04909 0.000001000.00000 66 D20 -0.01543 -0.00784 0.000001000.00000 67 D21 0.16987 0.13642 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00339 0.00464 0.000001000.00000 70 D24 -0.00252 0.00760 0.000001000.00000 71 D25 0.00252 -0.00760 0.000001000.00000 72 D26 0.00591 -0.00296 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00339 -0.00464 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00591 0.00296 0.000001000.00000 77 D31 -0.06302 -0.05301 0.000001000.00000 78 D32 -0.05875 -0.04909 0.000001000.00000 79 D33 -0.17414 -0.14035 0.000001000.00000 80 D34 -0.16987 -0.13642 0.000001000.00000 81 D35 0.01116 0.00392 0.000001000.00000 82 D36 0.01543 0.00784 0.000001000.00000 83 D37 -0.05609 -0.05971 0.000001000.00000 84 D38 0.01573 0.02844 0.000001000.00000 85 D39 -0.16817 -0.12067 0.000001000.00000 86 D40 -0.05617 -0.06440 0.000001000.00000 87 D41 0.01565 0.02376 0.000001000.00000 88 D42 -0.16824 -0.12535 0.000001000.00000 RFO step: Lambda0=9.635688879D-06 Lambda=-1.49893990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06255173 RMS(Int)= 0.00213600 Iteration 2 RMS(Cart)= 0.00316493 RMS(Int)= 0.00049878 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00049876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049876 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 -0.00401 0.00000 0.00111 0.00112 2.60433 R2 4.36727 0.00002 0.00000 -0.16241 -0.16233 4.20494 R3 2.02931 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R4 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 R5 2.59740 -0.00112 0.00000 0.00511 0.00509 2.60249 R6 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R7 4.38145 -0.00129 0.00000 -0.18466 -0.18474 4.19672 R8 2.03049 -0.00016 0.00000 -0.00086 -0.00086 2.02963 R9 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R10 2.59740 -0.00112 0.00000 0.00511 0.00509 2.60249 R11 2.02726 -0.00009 0.00000 -0.00042 -0.00042 2.02684 R12 2.03049 -0.00016 0.00000 -0.00086 -0.00086 2.02963 R13 2.60320 -0.00401 0.00000 0.00111 0.00112 2.60433 R14 2.03366 -0.00105 0.00000 0.00142 0.00142 2.03508 R15 2.02931 -0.00012 0.00000 -0.00011 -0.00011 2.02920 R16 2.02635 -0.00007 0.00000 0.00029 0.00029 2.02663 A1 1.67807 0.00416 0.00000 0.05746 0.05675 1.73482 A2 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A3 2.11045 -0.00075 0.00000 -0.00248 -0.00403 2.10643 A4 1.67078 -0.00616 0.00000 -0.05910 -0.05882 1.61196 A5 1.67877 0.00303 0.00000 0.02610 0.02606 1.70483 A6 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02269 A7 2.12174 0.00361 0.00000 -0.00403 -0.00453 2.11721 A8 2.05905 -0.00233 0.00000 -0.00351 -0.00370 2.05535 A9 2.06117 -0.00212 0.00000 -0.00382 -0.00400 2.05717 A10 1.67556 0.00430 0.00000 0.06172 0.06098 1.73654 A11 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08519 A12 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11063 A13 1.64995 -0.00580 0.00000 -0.05112 -0.05096 1.59900 A14 1.73609 0.00092 0.00000 -0.01095 -0.01074 1.72534 A15 2.01221 0.00102 0.00000 0.00473 0.00404 2.01625 A16 1.67556 0.00430 0.00000 0.06172 0.06098 1.73654 A17 1.73609 0.00092 0.00000 -0.01095 -0.01074 1.72534 A18 1.64995 -0.00580 0.00000 -0.05112 -0.05096 1.59900 A19 2.11557 -0.00086 0.00000 -0.00480 -0.00493 2.11063 A20 2.08547 -0.00005 0.00000 -0.00122 -0.00028 2.08519 A21 2.01221 0.00102 0.00000 0.00473 0.00404 2.01625 A22 2.12174 0.00361 0.00000 -0.00403 -0.00453 2.11721 A23 2.06117 -0.00212 0.00000 -0.00382 -0.00400 2.05717 A24 2.05905 -0.00233 0.00000 -0.00351 -0.00370 2.05535 A25 1.67807 0.00416 0.00000 0.05746 0.05675 1.73482 A26 1.67078 -0.00616 0.00000 -0.05910 -0.05882 1.61196 A27 1.67877 0.00303 0.00000 0.02610 0.02606 1.70483 A28 2.08777 0.00016 0.00000 -0.00172 -0.00079 2.08698 A29 2.11045 -0.00075 0.00000 -0.00248 -0.00403 2.10643 A30 2.02799 0.00015 0.00000 -0.00552 -0.00530 2.02269 D1 1.38004 -0.00865 0.00000 -0.11002 -0.11015 1.26988 D2 -1.45116 -0.00517 0.00000 -0.06773 -0.06774 -1.51890 D3 -0.36840 -0.00396 0.00000 -0.07484 -0.07488 -0.44328 D4 3.08359 -0.00047 0.00000 -0.03255 -0.03247 3.05112 D5 -3.14033 -0.00260 0.00000 -0.04333 -0.04355 3.09930 D6 0.31165 0.00088 0.00000 -0.00104 -0.00114 0.31052 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10646 0.00023 0.00000 0.00230 0.00335 -2.10310 D9 2.13118 0.00063 0.00000 0.01378 0.01520 2.14639 D10 2.10646 -0.00023 0.00000 -0.00230 -0.00335 2.10310 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.04555 0.00040 0.00000 0.01148 0.01185 -2.03370 D13 -2.13118 -0.00063 0.00000 -0.01378 -0.01520 -2.14639 D14 2.04555 -0.00040 0.00000 -0.01148 -0.01185 2.03370 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.37866 0.00857 0.00000 0.10766 0.10785 -1.27081 D17 0.34352 0.00433 0.00000 0.08417 0.08419 0.42771 D18 3.07365 0.00488 0.00000 0.08167 0.08187 -3.12767 D19 1.45217 0.00505 0.00000 0.06538 0.06545 1.51762 D20 -3.10883 0.00081 0.00000 0.04189 0.04178 -3.06705 D21 -0.37871 0.00136 0.00000 0.03938 0.03946 -0.33924 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14816 -0.00047 0.00000 -0.00896 -0.00918 -2.15734 D24 2.10002 -0.00037 0.00000 -0.00037 -0.00127 2.09874 D25 -2.10002 0.00037 0.00000 0.00037 0.00127 -2.09874 D26 2.03501 -0.00011 0.00000 -0.00858 -0.00790 2.02710 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.14816 0.00047 0.00000 0.00896 0.00918 2.15734 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03501 0.00011 0.00000 0.00858 0.00790 -2.02710 D31 1.37866 -0.00857 0.00000 -0.10766 -0.10785 1.27081 D32 -1.45217 -0.00505 0.00000 -0.06538 -0.06545 -1.51762 D33 -3.07365 -0.00488 0.00000 -0.08167 -0.08187 3.12767 D34 0.37871 -0.00136 0.00000 -0.03938 -0.03946 0.33924 D35 -0.34352 -0.00433 0.00000 -0.08417 -0.08419 -0.42771 D36 3.10883 -0.00081 0.00000 -0.04189 -0.04178 3.06705 D37 -1.38004 0.00865 0.00000 0.11002 0.11015 -1.26988 D38 0.36840 0.00396 0.00000 0.07484 0.07488 0.44328 D39 3.14033 0.00260 0.00000 0.04333 0.04355 -3.09930 D40 1.45116 0.00517 0.00000 0.06773 0.06774 1.51890 D41 -3.08359 0.00047 0.00000 0.03255 0.03247 -3.05112 D42 -0.31165 -0.00088 0.00000 0.00104 0.00114 -0.31052 Item Value Threshold Converged? Maximum Force 0.008652 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.183713 0.001800 NO RMS Displacement 0.062399 0.001200 NO Predicted change in Energy=-8.338835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905438 -2.232766 1.410247 2 6 0 -0.502881 -0.958519 1.747207 3 6 0 -0.683978 0.100498 0.885639 4 6 0 0.871961 -0.384312 -0.623002 5 6 0 1.371439 -1.542533 -0.070135 6 6 0 0.653551 -2.718526 -0.101350 7 1 0 -1.699295 -2.367311 0.699787 8 1 0 -0.724836 -3.056893 2.072320 9 1 0 0.235536 -0.854721 2.524203 10 1 0 -1.460314 0.052384 0.145007 11 1 0 -0.356899 1.087475 1.148842 12 1 0 1.430388 0.530580 -0.584114 13 1 0 0.138062 -0.445649 -1.404780 14 1 0 2.156293 -1.453204 0.661834 15 1 0 -0.078386 -2.872365 -0.871848 16 1 0 1.034974 -3.605227 0.366006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378151 0.000000 3 C 2.401745 1.377177 0.000000 4 C 3.272618 2.799607 2.220807 0.000000 5 C 2.802164 2.675235 2.799607 1.377177 0.000000 6 C 2.225160 2.802164 3.272618 2.401745 1.378151 7 H 1.073809 2.124427 2.674975 3.506197 3.271460 8 H 1.072447 2.134979 3.373278 4.117914 3.358240 9 H 2.107541 1.076919 2.107805 3.245185 2.914439 10 H 2.670323 2.122651 1.074033 2.494002 3.257126 11 H 3.375386 2.136690 1.072557 2.610687 3.374908 12 H 4.131542 3.374908 2.610687 1.072557 2.136690 13 H 3.493860 3.257126 2.494002 1.074033 2.122651 14 H 3.246850 2.914439 3.245185 2.107805 1.076919 15 H 2.510191 3.271460 3.506197 2.674975 2.124427 16 H 2.596013 3.358240 4.117914 3.373278 2.134979 6 7 8 9 10 6 C 0.000000 7 H 2.510191 0.000000 8 H 2.596013 1.819049 0.000000 9 H 3.246850 3.059411 2.444601 0.000000 10 H 3.493860 2.493956 3.731362 3.059300 0.000000 11 H 4.131542 3.733527 4.261922 2.452493 1.815660 12 H 3.375386 4.454334 4.956974 3.606711 3.019345 13 H 2.670323 3.390851 4.433217 3.951424 2.281378 14 H 2.107541 3.962650 3.586390 2.741516 3.951424 15 H 1.073809 2.313539 3.019946 3.962650 3.390851 16 H 1.072447 3.019946 2.511793 3.586390 4.433217 11 12 13 14 15 11 H 0.000000 12 H 2.551012 0.000000 13 H 3.019345 1.815660 0.000000 14 H 3.606711 2.452493 3.059300 0.000000 15 H 4.454334 3.733527 2.493956 3.059411 0.000000 16 H 4.956974 4.261922 3.731362 2.444601 1.819049 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191633 1.200984 1.112580 2 6 0 -0.444550 -0.000652 1.337618 3 6 0 0.191633 -1.200761 1.110404 4 6 0 0.191633 -1.200761 -1.110404 5 6 0 -0.444550 -0.000652 -1.337618 6 6 0 0.191633 1.200984 -1.112580 7 1 0 1.263426 1.249668 1.156770 8 1 0 -0.325632 2.129446 1.255897 9 1 0 -1.520959 0.000109 1.370758 10 1 0 1.264358 -1.244236 1.140689 11 1 0 -0.313484 -2.132414 1.275506 12 1 0 -0.313484 -2.132414 -1.275506 13 1 0 1.264358 -1.244236 -1.140689 14 1 0 -1.520959 0.000109 -1.370758 15 1 0 1.263426 1.249668 -1.156770 16 1 0 -0.325632 2.129446 -1.255897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200641 3.7209318 2.3883542 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5934207121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000370 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598479241 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009464427 0.000060372 -0.002664370 2 6 -0.011969893 -0.000083232 0.001226428 3 6 0.007953234 -0.001269495 -0.003469624 4 6 -0.003545755 0.002313439 0.007679809 5 6 0.000923316 -0.004100586 -0.011274842 6 6 -0.002344838 0.003739983 0.008785907 7 1 -0.000952709 -0.000029216 0.001274845 8 1 -0.001093678 0.000286168 0.000891547 9 1 -0.003984304 0.000989085 0.002122713 10 1 -0.001485792 0.000681230 0.001755847 11 1 0.000249230 -0.000067984 0.000626788 12 1 0.000580390 -0.000171169 0.000305695 13 1 0.001852618 -0.000358975 -0.001481079 14 1 0.002250366 -0.000953556 -0.003922430 15 1 0.001187172 -0.000695975 -0.000799986 16 1 0.000916215 -0.000340088 -0.001057247 ------------------------------------------------------------------- Cartesian Forces: Max 0.011969893 RMS 0.003821817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004856417 RMS 0.001829940 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 --- -0.21964 0.00608 0.01558 0.01668 0.02061 Eigenvalues --- 0.02453 0.03993 0.05167 0.05245 0.05971 Eigenvalues --- 0.06282 0.06566 0.06685 0.06812 0.06893 Eigenvalues --- 0.07992 0.08064 0.08117 0.08118 0.08705 Eigenvalues --- 0.09231 0.09496 0.14923 0.15032 0.15038 Eigenvalues --- 0.16114 0.18679 0.31816 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38762 0.39289 0.40658 Eigenvalues --- 0.41445 0.490801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58119 -0.56455 0.18451 0.18451 -0.17673 R5 D33 D18 D34 D21 1 -0.17673 -0.13714 0.13714 -0.13434 0.13434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.18451 -0.00091 -0.21964 2 R2 -0.57778 -0.56455 0.00000 0.00608 3 R3 0.00342 -0.00100 0.00000 0.01558 4 R4 0.00411 -0.00110 -0.01028 0.01668 5 R5 -0.06561 -0.17673 0.00000 0.02061 6 R6 0.00000 0.01975 0.00538 0.02453 7 R7 0.57517 0.58119 0.00000 0.03993 8 R8 -0.00351 0.00096 0.00000 0.05167 9 R9 -0.00422 -0.00242 0.00054 0.05245 10 R10 -0.06561 -0.17673 0.00000 0.05971 11 R11 -0.00422 -0.00242 0.00000 0.06282 12 R12 -0.00351 0.00096 0.00007 0.06566 13 R13 0.06507 0.18451 -0.00115 0.06685 14 R14 0.00000 0.01975 -0.00079 0.06812 15 R15 0.00342 -0.00100 0.00000 0.06893 16 R16 0.00411 -0.00110 0.00000 0.07992 17 A1 0.10939 0.10490 0.00010 0.08064 18 A2 -0.01507 -0.02089 0.00012 0.08117 19 A3 -0.03412 -0.02631 0.00000 0.08118 20 A4 0.00808 0.02503 0.00000 0.08705 21 A5 0.04276 0.00063 0.00063 0.09231 22 A6 -0.01396 -0.00428 0.00028 0.09496 23 A7 -0.00038 -0.03968 0.00000 0.14923 24 A8 -0.01145 0.02135 0.00087 0.15032 25 A9 0.01138 0.01598 0.00000 0.15038 26 A10 -0.10673 -0.09508 -0.00475 0.16114 27 A11 0.01479 0.02205 0.00000 0.18679 28 A12 0.03626 0.02743 0.00643 0.31816 29 A13 -0.01116 -0.00235 -0.00014 0.36028 30 A14 -0.04306 -0.02793 0.00000 0.36030 31 A15 0.01423 0.00163 0.00000 0.36030 32 A16 -0.10673 -0.09508 -0.00012 0.36031 33 A17 -0.04306 -0.02793 0.00016 0.36057 34 A18 -0.01116 -0.00235 0.00000 0.36059 35 A19 0.03626 0.02743 0.00000 0.36059 36 A20 0.01479 0.02205 0.00025 0.36064 37 A21 0.01423 0.00163 0.00000 0.36367 38 A22 -0.00038 -0.03968 -0.00458 0.38762 39 A23 0.01138 0.01598 0.00000 0.39289 40 A24 -0.01145 0.02135 0.00032 0.40658 41 A25 0.10939 0.10490 0.00000 0.41445 42 A26 0.00808 0.02503 -0.00840 0.49080 43 A27 0.04276 0.00063 0.000001000.00000 44 A28 -0.01507 -0.02089 0.000001000.00000 45 A29 -0.03412 -0.02631 0.000001000.00000 46 A30 -0.01396 -0.00428 0.000001000.00000 47 D1 0.05562 0.05866 0.000001000.00000 48 D2 0.05483 0.06249 0.000001000.00000 49 D3 -0.01545 -0.02821 0.000001000.00000 50 D4 -0.01624 -0.02439 0.000001000.00000 51 D5 0.16804 0.11979 0.000001000.00000 52 D6 0.16724 0.12361 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00221 0.00074 0.000001000.00000 55 D9 0.00574 0.00072 0.000001000.00000 56 D10 0.00221 -0.00074 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00795 -0.00002 0.000001000.00000 59 D13 -0.00574 -0.00072 0.000001000.00000 60 D14 -0.00795 0.00002 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.06045 0.04869 0.000001000.00000 63 D17 -0.01219 -0.00497 0.000001000.00000 64 D18 0.17207 0.13714 0.000001000.00000 65 D19 0.05680 0.04589 0.000001000.00000 66 D20 -0.01584 -0.00777 0.000001000.00000 67 D21 0.16842 0.13434 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00661 0.00787 0.000001000.00000 70 D24 -0.00113 0.00967 0.000001000.00000 71 D25 0.00113 -0.00967 0.000001000.00000 72 D26 0.00774 -0.00180 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00661 -0.00787 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00774 0.00180 0.000001000.00000 77 D31 -0.06045 -0.04869 0.000001000.00000 78 D32 -0.05680 -0.04589 0.000001000.00000 79 D33 -0.17207 -0.13714 0.000001000.00000 80 D34 -0.16842 -0.13434 0.000001000.00000 81 D35 0.01219 0.00497 0.000001000.00000 82 D36 0.01584 0.00777 0.000001000.00000 83 D37 -0.05562 -0.05866 0.000001000.00000 84 D38 0.01545 0.02821 0.000001000.00000 85 D39 -0.16804 -0.11979 0.000001000.00000 86 D40 -0.05483 -0.06249 0.000001000.00000 87 D41 0.01624 0.02439 0.000001000.00000 88 D42 -0.16724 -0.12361 0.000001000.00000 RFO step: Lambda0=3.759268114D-06 Lambda=-6.08815637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05293122 RMS(Int)= 0.00223096 Iteration 2 RMS(Cart)= 0.00313432 RMS(Int)= 0.00064206 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00064204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064204 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00208 0.00000 0.00127 0.00130 2.60562 R2 4.20494 0.00155 0.00000 -0.15602 -0.15591 4.04903 R3 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R4 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 R5 2.60249 -0.00054 0.00000 0.00712 0.00710 2.60958 R6 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R7 4.19672 0.00104 0.00000 -0.17204 -0.17215 4.02457 R8 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R9 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R10 2.60249 -0.00054 0.00000 0.00712 0.00710 2.60958 R11 2.02684 0.00017 0.00000 0.00070 0.00070 2.02754 R12 2.02963 -0.00017 0.00000 -0.00118 -0.00118 2.02845 R13 2.60433 -0.00208 0.00000 0.00127 0.00130 2.60562 R14 2.03508 -0.00111 0.00000 0.00123 0.00123 2.03631 R15 2.02920 -0.00014 0.00000 -0.00041 -0.00041 2.02879 R16 2.02663 0.00015 0.00000 0.00114 0.00114 2.02777 A1 1.73482 0.00214 0.00000 0.05724 0.05645 1.79127 A2 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A3 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09658 A4 1.61196 -0.00237 0.00000 -0.02969 -0.02915 1.58281 A5 1.70483 0.00241 0.00000 0.04169 0.04165 1.74649 A6 2.02269 -0.00004 0.00000 -0.01243 -0.01261 2.01008 A7 2.11721 0.00208 0.00000 -0.01009 -0.01059 2.10662 A8 2.05535 -0.00127 0.00000 0.00025 0.00019 2.05554 A9 2.05717 -0.00127 0.00000 -0.00060 -0.00065 2.05652 A10 1.73654 0.00215 0.00000 0.06004 0.05919 1.79573 A11 2.08519 -0.00031 0.00000 -0.00868 -0.00909 2.07610 A12 2.11063 -0.00080 0.00000 -0.01110 -0.01246 2.09817 A13 1.59900 -0.00186 0.00000 -0.01293 -0.01246 1.58654 A14 1.72534 0.00175 0.00000 0.01398 0.01439 1.73973 A15 2.01625 0.00026 0.00000 -0.00565 -0.00610 2.01016 A16 1.73654 0.00215 0.00000 0.06004 0.05919 1.79573 A17 1.72534 0.00175 0.00000 0.01398 0.01439 1.73973 A18 1.59900 -0.00186 0.00000 -0.01293 -0.01246 1.58654 A19 2.11063 -0.00080 0.00000 -0.01110 -0.01246 2.09817 A20 2.08519 -0.00031 0.00000 -0.00868 -0.00909 2.07610 A21 2.01625 0.00026 0.00000 -0.00565 -0.00610 2.01016 A22 2.11721 0.00208 0.00000 -0.01009 -0.01059 2.10662 A23 2.05717 -0.00127 0.00000 -0.00060 -0.00065 2.05652 A24 2.05535 -0.00127 0.00000 0.00025 0.00019 2.05554 A25 1.73482 0.00214 0.00000 0.05724 0.05645 1.79127 A26 1.61196 -0.00237 0.00000 -0.02969 -0.02915 1.58281 A27 1.70483 0.00241 0.00000 0.04169 0.04165 1.74649 A28 2.08698 -0.00019 0.00000 -0.00840 -0.00845 2.07853 A29 2.10643 -0.00066 0.00000 -0.00719 -0.00985 2.09658 A30 2.02269 -0.00004 0.00000 -0.01243 -0.01261 2.01008 D1 1.26988 -0.00485 0.00000 -0.10930 -0.10941 1.16047 D2 -1.51890 -0.00309 0.00000 -0.07606 -0.07601 -1.59491 D3 -0.44328 -0.00330 0.00000 -0.10647 -0.10628 -0.54956 D4 3.05112 -0.00153 0.00000 -0.07322 -0.07288 2.97824 D5 3.09930 -0.00075 0.00000 -0.02364 -0.02415 3.07515 D6 0.31052 0.00102 0.00000 0.00961 0.00925 0.31977 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10310 0.00039 0.00000 0.00671 0.00756 -2.09554 D9 2.14639 0.00057 0.00000 0.01968 0.02142 2.16780 D10 2.10310 -0.00039 0.00000 -0.00671 -0.00756 2.09554 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.03370 0.00017 0.00000 0.01298 0.01386 -2.01984 D13 -2.14639 -0.00057 0.00000 -0.01968 -0.02142 -2.16780 D14 2.03370 -0.00017 0.00000 -0.01298 -0.01386 2.01984 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.27081 0.00486 0.00000 0.10782 0.10800 -1.16281 D17 0.42771 0.00386 0.00000 0.12606 0.12583 0.55354 D18 -3.12767 0.00156 0.00000 0.05424 0.05474 -3.07293 D19 1.51762 0.00309 0.00000 0.07470 0.07475 1.59237 D20 -3.06705 0.00209 0.00000 0.09294 0.09257 -2.97448 D21 -0.33924 -0.00020 0.00000 0.02112 0.02149 -0.31776 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.15734 -0.00033 0.00000 -0.01044 -0.01117 -2.16851 D24 2.09874 -0.00043 0.00000 -0.00377 -0.00406 2.09468 D25 -2.09874 0.00043 0.00000 0.00377 0.00406 -2.09468 D26 2.02710 0.00010 0.00000 -0.00667 -0.00711 2.02000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.15734 0.00033 0.00000 0.01044 0.01117 2.16851 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02710 -0.00010 0.00000 0.00667 0.00711 -2.02000 D31 1.27081 -0.00486 0.00000 -0.10782 -0.10800 1.16281 D32 -1.51762 -0.00309 0.00000 -0.07470 -0.07475 -1.59237 D33 3.12767 -0.00156 0.00000 -0.05424 -0.05474 3.07293 D34 0.33924 0.00020 0.00000 -0.02112 -0.02149 0.31776 D35 -0.42771 -0.00386 0.00000 -0.12606 -0.12583 -0.55354 D36 3.06705 -0.00209 0.00000 -0.09294 -0.09257 2.97448 D37 -1.26988 0.00485 0.00000 0.10930 0.10941 -1.16047 D38 0.44328 0.00330 0.00000 0.10647 0.10628 0.54956 D39 -3.09930 0.00075 0.00000 0.02364 0.02415 -3.07515 D40 1.51890 0.00309 0.00000 0.07606 0.07601 1.59491 D41 -3.05112 0.00153 0.00000 0.07322 0.07288 -2.97824 D42 -0.31052 -0.00102 0.00000 -0.00961 -0.00925 -0.31977 Item Value Threshold Converged? Maximum Force 0.004856 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.210605 0.001800 NO RMS Displacement 0.052701 0.001200 NO Predicted change in Energy=-3.753895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869527 -2.239563 1.388742 2 6 0 -0.540134 -0.952816 1.758839 3 6 0 -0.648266 0.089150 0.859068 4 6 0 0.843850 -0.375774 -0.587690 5 6 0 1.383575 -1.552219 -0.106392 6 6 0 0.631658 -2.707313 -0.066808 7 1 0 -1.642489 -2.391221 0.659273 8 1 0 -0.724403 -3.051303 2.075369 9 1 0 0.124088 -0.826103 2.597830 10 1 0 -1.413567 0.049321 0.107446 11 1 0 -0.330593 1.076101 1.135088 12 1 0 1.414297 0.532416 -0.556759 13 1 0 0.102225 -0.422979 -1.362268 14 1 0 2.233097 -1.483243 0.552933 15 1 0 -0.123228 -2.864603 -0.813805 16 1 0 1.039594 -3.600942 0.364995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378836 0.000000 3 C 2.398420 1.380932 0.000000 4 C 3.211800 2.784706 2.129712 0.000000 5 C 2.790043 2.745728 2.784706 1.380932 0.000000 6 C 2.142656 2.790043 3.211800 2.398420 1.378836 7 H 1.073590 2.119726 2.679671 3.434942 3.232218 8 H 1.073051 2.130210 3.368625 4.087757 3.383919 9 H 2.108799 1.077568 2.111283 3.296724 3.070239 10 H 2.678935 2.119968 1.073409 2.399969 3.230273 11 H 3.368742 2.132951 1.072929 2.540712 3.374568 12 H 4.084691 3.374568 2.540712 1.072929 2.132951 13 H 3.436908 3.230273 2.399969 1.073409 2.119968 14 H 3.301042 3.070239 3.296724 2.111283 1.077568 15 H 2.408081 3.232218 3.434942 2.679671 2.119726 16 H 2.558546 3.383919 4.087757 3.368625 2.130210 6 7 8 9 10 6 C 0.000000 7 H 2.408081 0.000000 8 H 2.558546 1.812159 0.000000 9 H 3.301042 3.054242 2.438118 0.000000 10 H 3.436908 2.512601 3.736515 3.054958 0.000000 11 H 4.084691 3.737618 4.251433 2.442280 1.811949 12 H 3.368742 4.401174 4.934084 3.669012 2.944718 13 H 2.678935 3.317323 4.405536 3.980624 2.163504 14 H 2.108799 3.981947 3.677422 3.010208 3.980624 15 H 1.073590 2.168457 2.956957 3.981947 3.317323 16 H 1.073051 2.956957 2.517771 3.677422 4.405536 11 12 13 14 15 11 H 0.000000 12 H 2.490498 0.000000 13 H 2.944718 1.811949 0.000000 14 H 3.669012 2.442280 3.054958 0.000000 15 H 4.401174 3.737618 2.512601 3.054242 0.000000 16 H 4.934084 4.251433 3.736515 2.438118 1.812159 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183447 1.199086 1.071328 2 6 0 -0.427365 0.000264 1.372864 3 6 0 0.183447 -1.199325 1.064856 4 6 0 0.183447 -1.199325 -1.064856 5 6 0 -0.427365 0.000264 -1.372864 6 6 0 0.183447 1.199086 -1.071328 7 1 0 1.255423 1.256510 1.084229 8 1 0 -0.325455 2.124980 1.258885 9 1 0 -1.496788 0.000886 1.505104 10 1 0 1.255221 -1.256090 1.081752 11 1 0 -0.325580 -2.126431 1.245249 12 1 0 -0.325580 -2.126431 -1.245249 13 1 0 1.255221 -1.256090 -1.081752 14 1 0 -1.496788 0.000886 -1.505104 15 1 0 1.255423 1.256510 -1.084229 16 1 0 -0.325455 2.124980 -1.258885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572742 3.8028065 2.4155931 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6896952605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000523 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602095365 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001930092 -0.000755310 0.001538392 2 6 -0.003483033 -0.000483104 -0.000253419 3 6 0.004171994 0.000850031 -0.001264768 4 6 -0.000867692 0.002420330 0.003621717 5 6 -0.000452629 -0.001427338 -0.003191702 6 6 0.001268590 -0.000549194 0.002179785 7 1 -0.001594231 0.000238694 0.001540116 8 1 -0.000604932 -0.000166574 0.000552329 9 1 -0.002287973 0.000344293 0.000121834 10 1 -0.002039917 0.000964191 0.001662280 11 1 -0.001150471 0.000583932 0.001007935 12 1 0.001117050 -0.000122598 -0.001190656 13 1 0.001839987 -0.000244736 -0.002099679 14 1 0.000179497 -0.000424539 -0.002270627 15 1 0.001509915 -0.000728517 -0.001469668 16 1 0.000463752 -0.000499562 -0.000483868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171994 RMS 0.001586286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004104253 RMS 0.001127420 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 --- -0.21939 0.00603 0.01450 0.01631 0.02079 Eigenvalues --- 0.02520 0.04138 0.04965 0.05252 0.06227 Eigenvalues --- 0.06269 0.06393 0.06601 0.06640 0.07008 Eigenvalues --- 0.07927 0.08189 0.08283 0.08286 0.08679 Eigenvalues --- 0.09690 0.09893 0.14849 0.14872 0.15778 Eigenvalues --- 0.16233 0.19092 0.31542 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38698 0.39302 0.40602 Eigenvalues --- 0.41487 0.489561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58958 -0.56419 0.18365 0.18365 -0.17608 R5 D33 D18 D34 D21 1 -0.17608 -0.13259 0.13259 -0.13130 0.13130 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06472 0.18365 -0.00156 -0.21939 2 R2 -0.57918 -0.56419 0.00000 0.00603 3 R3 0.00344 -0.00100 0.00000 0.01450 4 R4 0.00414 -0.00113 0.00299 0.01631 5 R5 -0.06496 -0.17608 0.00000 0.02079 6 R6 0.00000 0.01972 0.00103 0.02520 7 R7 0.57714 0.58958 0.00000 0.04138 8 R8 -0.00349 0.00099 0.00013 0.04965 9 R9 -0.00420 -0.00243 0.00000 0.05252 10 R10 -0.06496 -0.17608 -0.00084 0.06227 11 R11 -0.00420 -0.00243 0.00000 0.06269 12 R12 -0.00349 0.00099 0.00000 0.06393 13 R13 0.06472 0.18365 0.00000 0.06601 14 R14 0.00000 0.01972 -0.00015 0.06640 15 R15 0.00344 -0.00100 -0.00365 0.07008 16 R16 0.00414 -0.00113 0.00000 0.07927 17 A1 0.10874 0.10291 -0.00064 0.08189 18 A2 -0.01769 -0.02277 0.00214 0.08283 19 A3 -0.04278 -0.03215 0.00000 0.08286 20 A4 0.00900 0.02547 0.00000 0.08679 21 A5 0.04433 0.00115 0.00077 0.09690 22 A6 -0.01628 -0.00635 0.00169 0.09893 23 A7 -0.00016 -0.03712 -0.00018 0.14849 24 A8 -0.01045 0.02066 0.00000 0.14872 25 A9 0.01034 0.01430 0.00000 0.15778 26 A10 -0.10733 -0.09269 -0.00018 0.16233 27 A11 0.01826 0.02492 0.00000 0.19092 28 A12 0.04259 0.03142 0.00601 0.31542 29 A13 -0.01050 -0.00284 0.00051 0.36029 30 A14 -0.04460 -0.03168 0.00000 0.36030 31 A15 0.01633 0.00434 0.00000 0.36030 32 A16 -0.10733 -0.09269 0.00003 0.36031 33 A17 -0.04460 -0.03168 0.00023 0.36057 34 A18 -0.01050 -0.00284 0.00000 0.36059 35 A19 0.04259 0.03142 0.00000 0.36059 36 A20 0.01826 0.02492 0.00068 0.36064 37 A21 0.01633 0.00434 0.00000 0.36367 38 A22 -0.00016 -0.03712 -0.00531 0.38698 39 A23 0.01034 0.01430 0.00000 0.39302 40 A24 -0.01045 0.02066 0.00215 0.40602 41 A25 0.10874 0.10291 0.00000 0.41487 42 A26 0.00900 0.02547 -0.00269 0.48956 43 A27 0.04433 0.00115 0.000001000.00000 44 A28 -0.01769 -0.02277 0.000001000.00000 45 A29 -0.04278 -0.03215 0.000001000.00000 46 A30 -0.01628 -0.00635 0.000001000.00000 47 D1 0.05506 0.05942 0.000001000.00000 48 D2 0.05360 0.06206 0.000001000.00000 49 D3 -0.01473 -0.02485 0.000001000.00000 50 D4 -0.01618 -0.02221 0.000001000.00000 51 D5 0.16667 0.11821 0.000001000.00000 52 D6 0.16522 0.12085 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00201 0.000001000.00000 55 D9 0.01070 0.00322 0.000001000.00000 56 D10 -0.00030 -0.00201 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01041 0.00120 0.000001000.00000 59 D13 -0.01070 -0.00322 0.000001000.00000 60 D14 -0.01041 -0.00120 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05779 0.04262 0.000001000.00000 63 D17 -0.01257 -0.00789 0.000001000.00000 64 D18 0.16900 0.13259 0.000001000.00000 65 D19 0.05478 0.04133 0.000001000.00000 66 D20 -0.01557 -0.00918 0.000001000.00000 67 D21 0.16599 0.13130 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01005 0.01183 0.000001000.00000 70 D24 -0.00008 0.01112 0.000001000.00000 71 D25 0.00008 -0.01112 0.000001000.00000 72 D26 0.01013 0.00071 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01005 -0.01183 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01013 -0.00071 0.000001000.00000 77 D31 -0.05779 -0.04262 0.000001000.00000 78 D32 -0.05478 -0.04133 0.000001000.00000 79 D33 -0.16900 -0.13259 0.000001000.00000 80 D34 -0.16599 -0.13130 0.000001000.00000 81 D35 0.01257 0.00789 0.000001000.00000 82 D36 0.01557 0.00918 0.000001000.00000 83 D37 -0.05506 -0.05942 0.000001000.00000 84 D38 0.01473 0.02485 0.000001000.00000 85 D39 -0.16667 -0.11821 0.000001000.00000 86 D40 -0.05360 -0.06206 0.000001000.00000 87 D41 0.01618 0.02221 0.000001000.00000 88 D42 -0.16522 -0.12085 0.000001000.00000 RFO step: Lambda0=1.102478358D-05 Lambda=-1.06321347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01539379 RMS(Int)= 0.00026100 Iteration 2 RMS(Cart)= 0.00024039 RMS(Int)= 0.00016978 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016978 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00062 0.00000 0.00598 0.00598 2.61160 R2 4.04903 0.00410 0.00000 -0.03092 -0.03091 4.01812 R3 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R4 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 R5 2.60958 0.00151 0.00000 0.00690 0.00690 2.61648 R6 2.03631 -0.00127 0.00000 -0.00063 -0.00063 2.03568 R7 4.02457 0.00312 0.00000 -0.02295 -0.02296 4.00162 R8 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R9 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R10 2.60958 0.00151 0.00000 0.00690 0.00690 2.61648 R11 2.02754 0.00046 0.00000 0.00166 0.00166 2.02920 R12 2.02845 0.00025 0.00000 0.00089 0.00089 2.02934 R13 2.60562 0.00062 0.00000 0.00598 0.00598 2.61160 R14 2.03631 -0.00127 0.00000 -0.00063 -0.00063 2.03568 R15 2.02879 0.00007 0.00000 0.00034 0.00034 2.02913 R16 2.02777 0.00040 0.00000 0.00154 0.00154 2.02931 A1 1.79127 -0.00025 0.00000 0.01113 0.01103 1.80230 A2 2.07853 -0.00040 0.00000 -0.00743 -0.00777 2.07077 A3 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A4 1.58281 0.00075 0.00000 0.01806 0.01813 1.60094 A5 1.74649 0.00109 0.00000 0.01576 0.01583 1.76232 A6 2.01008 -0.00023 0.00000 -0.00961 -0.01004 2.00004 A7 2.10662 0.00300 0.00000 0.00495 0.00487 2.11149 A8 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A9 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A10 1.79573 -0.00013 0.00000 0.00947 0.00937 1.80510 A11 2.07610 -0.00042 0.00000 -0.00632 -0.00678 2.06932 A12 2.09817 -0.00046 0.00000 -0.00788 -0.00820 2.08997 A13 1.58654 0.00104 0.00000 0.02657 0.02662 1.61316 A14 1.73973 0.00156 0.00000 0.01479 0.01491 1.75464 A15 2.01016 -0.00025 0.00000 -0.00933 -0.00991 2.00025 A16 1.79573 -0.00013 0.00000 0.00947 0.00937 1.80510 A17 1.73973 0.00156 0.00000 0.01479 0.01491 1.75464 A18 1.58654 0.00104 0.00000 0.02657 0.02662 1.61316 A19 2.09817 -0.00046 0.00000 -0.00788 -0.00820 2.08997 A20 2.07610 -0.00042 0.00000 -0.00632 -0.00678 2.06932 A21 2.01016 -0.00025 0.00000 -0.00933 -0.00991 2.00025 A22 2.10662 0.00300 0.00000 0.00495 0.00487 2.11149 A23 2.05652 -0.00159 0.00000 -0.00266 -0.00263 2.05389 A24 2.05554 -0.00137 0.00000 -0.00101 -0.00099 2.05455 A25 1.79127 -0.00025 0.00000 0.01113 0.01103 1.80230 A26 1.58281 0.00075 0.00000 0.01806 0.01813 1.60094 A27 1.74649 0.00109 0.00000 0.01576 0.01583 1.76232 A28 2.07853 -0.00040 0.00000 -0.00743 -0.00777 2.07077 A29 2.09658 -0.00010 0.00000 -0.00402 -0.00435 2.09223 A30 2.01008 -0.00023 0.00000 -0.00961 -0.01004 2.00004 D1 1.16047 -0.00115 0.00000 -0.02277 -0.02284 1.13764 D2 -1.59491 -0.00086 0.00000 -0.02581 -0.02584 -1.62075 D3 -0.54956 -0.00177 0.00000 -0.04850 -0.04840 -0.59796 D4 2.97824 -0.00148 0.00000 -0.05154 -0.05141 2.92684 D5 3.07515 -0.00002 0.00000 0.00272 0.00258 3.07773 D6 0.31977 0.00027 0.00000 -0.00032 -0.00042 0.31935 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09554 0.00025 0.00000 0.00129 0.00130 -2.09425 D9 2.16780 0.00022 0.00000 0.00588 0.00587 2.17368 D10 2.09554 -0.00025 0.00000 -0.00129 -0.00130 2.09425 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01984 -0.00003 0.00000 0.00459 0.00458 -2.01526 D13 -2.16780 -0.00022 0.00000 -0.00588 -0.00587 -2.17368 D14 2.01984 0.00003 0.00000 -0.00459 -0.00458 2.01526 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.16281 0.00110 0.00000 0.02368 0.02373 -1.13908 D17 0.55354 0.00212 0.00000 0.05879 0.05867 0.61221 D18 -3.07293 -0.00054 0.00000 0.00224 0.00241 -3.07052 D19 1.59237 0.00086 0.00000 0.02707 0.02708 1.61945 D20 -2.97448 0.00188 0.00000 0.06219 0.06203 -2.91245 D21 -0.31776 -0.00078 0.00000 0.00564 0.00577 -0.31199 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16851 -0.00007 0.00000 -0.00066 -0.00057 -2.16909 D24 2.09468 -0.00017 0.00000 0.00214 0.00217 2.09684 D25 -2.09468 0.00017 0.00000 -0.00214 -0.00217 -2.09684 D26 2.02000 0.00011 0.00000 -0.00280 -0.00274 2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16851 0.00007 0.00000 0.00066 0.00057 2.16909 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02000 -0.00011 0.00000 0.00280 0.00274 -2.01726 D31 1.16281 -0.00110 0.00000 -0.02368 -0.02373 1.13908 D32 -1.59237 -0.00086 0.00000 -0.02707 -0.02708 -1.61945 D33 3.07293 0.00054 0.00000 -0.00224 -0.00241 3.07052 D34 0.31776 0.00078 0.00000 -0.00564 -0.00577 0.31199 D35 -0.55354 -0.00212 0.00000 -0.05879 -0.05867 -0.61221 D36 2.97448 -0.00188 0.00000 -0.06219 -0.06203 2.91245 D37 -1.16047 0.00115 0.00000 0.02277 0.02284 -1.13764 D38 0.54956 0.00177 0.00000 0.04850 0.04840 0.59796 D39 -3.07515 0.00002 0.00000 -0.00272 -0.00258 -3.07773 D40 1.59491 0.00086 0.00000 0.02581 0.02584 1.62075 D41 -2.97824 0.00148 0.00000 0.05154 0.05141 -2.92684 D42 -0.31977 -0.00027 0.00000 0.00032 0.00042 -0.31935 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.063181 0.001800 NO RMS Displacement 0.015418 0.001200 NO Predicted change in Energy=-5.410794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862211 -2.245842 1.386267 2 6 0 -0.550285 -0.952126 1.758997 3 6 0 -0.643031 0.092134 0.854568 4 6 0 0.840575 -0.370138 -0.583937 5 6 0 1.383751 -1.554747 -0.116247 6 6 0 0.627514 -2.710021 -0.058172 7 1 0 -1.649011 -2.400263 0.672068 8 1 0 -0.727942 -3.050752 2.084320 9 1 0 0.090654 -0.817874 2.614336 10 1 0 -1.426852 0.067887 0.120909 11 1 0 -0.333570 1.078273 1.145804 12 1 0 1.425108 0.530293 -0.559412 13 1 0 0.120477 -0.414240 -1.379383 14 1 0 2.250715 -1.490921 0.519939 15 1 0 -0.113934 -2.878573 -0.816346 16 1 0 1.048219 -3.604180 0.362152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382000 0.000000 3 C 2.407670 1.384583 0.000000 4 C 3.209275 2.786134 2.117565 0.000000 5 C 2.789177 2.760469 2.786134 1.384583 0.000000 6 C 2.126299 2.789177 3.209275 2.407670 1.382000 7 H 1.073770 2.117950 2.693946 3.449202 3.245611 8 H 1.073865 2.131109 3.375978 4.094574 3.397025 9 H 2.110734 1.077234 2.112627 3.315389 3.109850 10 H 2.696904 2.119464 1.073881 2.414518 3.254024 11 H 3.374467 2.132017 1.073804 2.543328 3.387442 12 H 4.089550 3.387442 2.543328 1.073804 2.132017 13 H 3.459662 3.254024 2.414518 1.073881 2.119464 14 H 3.318243 3.109850 3.315389 2.112627 1.077234 15 H 2.410761 3.245611 3.449202 2.693946 2.117950 16 H 2.558053 3.397025 4.094574 3.375978 2.131109 6 7 8 9 10 6 C 0.000000 7 H 2.410761 0.000000 8 H 2.558053 1.807197 0.000000 9 H 3.318243 3.050049 2.436547 0.000000 10 H 3.459662 2.538680 3.750916 3.050341 0.000000 11 H 4.089550 3.749003 4.252669 2.435555 1.807361 12 H 3.374467 4.422093 4.944575 3.697431 2.968219 13 H 2.696904 3.359141 4.434890 4.014176 2.208518 14 H 2.110734 4.007233 3.708472 3.083075 4.014176 15 H 1.073770 2.191031 2.969935 4.007233 3.359141 16 H 1.073865 2.969935 2.535132 3.708472 4.434890 11 12 13 14 15 11 H 0.000000 12 H 2.510178 0.000000 13 H 2.968219 1.807361 0.000000 14 H 3.697431 2.435555 3.050341 0.000000 15 H 4.422093 3.749003 2.538680 3.050049 0.000000 16 H 4.944575 4.252669 3.750916 2.436547 1.807197 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180879 1.203651 1.063150 2 6 0 -0.421074 0.000723 1.380235 3 6 0 0.180879 -1.204014 1.058782 4 6 0 0.180879 -1.204014 -1.058782 5 6 0 -0.421074 0.000723 -1.380235 6 6 0 0.180879 1.203651 -1.063150 7 1 0 1.252262 1.267449 1.095516 8 1 0 -0.328191 2.126824 1.267566 9 1 0 -1.486163 0.000606 1.541538 10 1 0 1.251689 -1.271216 1.104259 11 1 0 -0.333698 -2.125823 1.255089 12 1 0 -0.333698 -2.125823 -1.255089 13 1 0 1.251689 -1.271216 -1.104259 14 1 0 -1.486163 0.000606 -1.541538 15 1 0 1.252262 1.267449 -1.095516 16 1 0 -0.328191 2.126824 -1.267566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400400 3.8037027 2.4052253 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3688880221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000258 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602654081 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697155 0.001709849 0.002842556 2 6 -0.002160762 -0.000498449 -0.000812795 3 6 0.001435487 -0.000430207 0.001146235 4 6 0.000985713 -0.000290063 0.001582336 5 6 -0.000965634 -0.000870835 -0.001971592 6 6 0.003216101 0.000490530 -0.000951741 7 1 -0.000305652 -0.000118554 -0.000327674 8 1 0.000285630 0.000135602 0.000230201 9 1 -0.000687973 -0.000082294 -0.000539983 10 1 -0.000161447 0.000019231 -0.000527480 11 1 -0.000441381 0.000116467 0.000639107 12 1 0.000635923 -0.000219206 -0.000405449 13 1 -0.000499169 0.000124461 -0.000200024 14 1 -0.000551745 -0.000124741 -0.000672070 15 1 -0.000353758 -0.000103565 -0.000281031 16 1 0.000265823 0.000141774 0.000249405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216101 RMS 0.000972288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002826986 RMS 0.000611662 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 --- -0.21905 0.00604 0.01426 0.01690 0.02073 Eigenvalues --- 0.02479 0.04188 0.04877 0.05337 0.06089 Eigenvalues --- 0.06248 0.06481 0.06669 0.06736 0.07135 Eigenvalues --- 0.07904 0.08168 0.08261 0.08278 0.08654 Eigenvalues --- 0.09835 0.10029 0.14878 0.14904 0.15927 Eigenvalues --- 0.16291 0.19192 0.31272 0.36027 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.38582 0.39292 0.40588 Eigenvalues --- 0.41522 0.488781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.59822 -0.55746 0.18269 0.18269 -0.17698 R10 D33 D18 D34 D21 1 -0.17698 -0.13029 0.13029 -0.12821 0.12821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.18269 -0.00189 -0.21905 2 R2 -0.57944 -0.55746 0.00000 0.00604 3 R3 0.00345 -0.00109 0.00000 0.01426 4 R4 0.00416 -0.00134 -0.00040 0.01690 5 R5 -0.06468 -0.17698 0.00000 0.02073 6 R6 0.00000 0.01963 0.00036 0.02479 7 R7 0.57845 0.59822 0.00000 0.04188 8 R8 -0.00348 0.00084 -0.00021 0.04877 9 R9 -0.00418 -0.00266 0.00000 0.05337 10 R10 -0.06468 -0.17698 -0.00038 0.06089 11 R11 -0.00418 -0.00266 0.00000 0.06248 12 R12 -0.00348 0.00084 0.00000 0.06481 13 R13 0.06459 0.18269 0.00000 0.06669 14 R14 0.00000 0.01963 0.00005 0.06736 15 R15 0.00345 -0.00109 0.00016 0.07135 16 R16 0.00416 -0.00134 0.00000 0.07904 17 A1 0.10824 0.10029 -0.00009 0.08168 18 A2 -0.02070 -0.02365 0.00000 0.08261 19 A3 -0.04597 -0.03353 -0.00023 0.08278 20 A4 0.00955 0.02182 0.00000 0.08654 21 A5 0.04533 -0.00144 -0.00034 0.09835 22 A6 -0.01853 -0.00584 -0.00012 0.10029 23 A7 -0.00002 -0.03677 -0.00001 0.14878 24 A8 -0.01015 0.02045 0.00000 0.14904 25 A9 0.01006 0.01393 0.00000 0.15927 26 A10 -0.10765 -0.09426 -0.00107 0.16291 27 A11 0.02187 0.02898 0.00000 0.19192 28 A12 0.04566 0.03544 0.00219 0.31272 29 A13 -0.01008 -0.00817 0.00084 0.36027 30 A14 -0.04582 -0.03579 0.00000 0.36030 31 A15 0.01900 0.00882 0.00000 0.36030 32 A16 -0.10765 -0.09426 0.00055 0.36033 33 A17 -0.04582 -0.03579 -0.00001 0.36057 34 A18 -0.01008 -0.00817 0.00000 0.36059 35 A19 0.04566 0.03544 0.00000 0.36059 36 A20 0.02187 0.02898 -0.00005 0.36064 37 A21 0.01900 0.00882 0.00000 0.36367 38 A22 -0.00002 -0.03677 -0.00150 0.38582 39 A23 0.01006 0.01393 0.00000 0.39292 40 A24 -0.01015 0.02045 0.00033 0.40588 41 A25 0.10824 0.10029 0.00000 0.41522 42 A26 0.00955 0.02182 -0.00440 0.48878 43 A27 0.04533 -0.00144 0.000001000.00000 44 A28 -0.02070 -0.02365 0.000001000.00000 45 A29 -0.04597 -0.03353 0.000001000.00000 46 A30 -0.01853 -0.00584 0.000001000.00000 47 D1 0.05485 0.06354 0.000001000.00000 48 D2 0.05305 0.06701 0.000001000.00000 49 D3 -0.01384 -0.01401 0.000001000.00000 50 D4 -0.01564 -0.01055 0.000001000.00000 51 D5 0.16611 0.11675 0.000001000.00000 52 D6 0.16431 0.12021 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 0.00117 0.000001000.00000 55 D9 0.01143 0.00235 0.000001000.00000 56 D10 -0.00030 -0.00117 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01113 0.00117 0.000001000.00000 59 D13 -0.01143 -0.00235 0.000001000.00000 60 D14 -0.01113 -0.00117 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05610 0.03637 0.000001000.00000 63 D17 -0.01267 -0.01970 0.000001000.00000 64 D18 0.16705 0.13029 0.000001000.00000 65 D19 0.05362 0.03429 0.000001000.00000 66 D20 -0.01514 -0.02177 0.000001000.00000 67 D21 0.16457 0.12821 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01061 0.01249 0.000001000.00000 70 D24 -0.00037 0.01015 0.000001000.00000 71 D25 0.00037 -0.01015 0.000001000.00000 72 D26 0.01098 0.00233 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01061 -0.01249 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01098 -0.00233 0.000001000.00000 77 D31 -0.05610 -0.03637 0.000001000.00000 78 D32 -0.05362 -0.03429 0.000001000.00000 79 D33 -0.16705 -0.13029 0.000001000.00000 80 D34 -0.16457 -0.12821 0.000001000.00000 81 D35 0.01267 0.01970 0.000001000.00000 82 D36 0.01514 0.02177 0.000001000.00000 83 D37 -0.05485 -0.06354 0.000001000.00000 84 D38 0.01384 0.01401 0.000001000.00000 85 D39 -0.16611 -0.11675 0.000001000.00000 86 D40 -0.05305 -0.06701 0.000001000.00000 87 D41 0.01564 0.01055 0.000001000.00000 88 D42 -0.16431 -0.12021 0.000001000.00000 RFO step: Lambda0=1.636848063D-05 Lambda=-9.10783160D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00434289 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 ClnCor: largest displacement from symmetrization is 7.85D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R2 4.01812 0.00283 0.00000 -0.00752 -0.00753 4.01060 R3 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R4 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 R5 2.61648 -0.00085 0.00000 -0.00277 -0.00277 2.61371 R6 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R7 4.00162 0.00107 0.00000 0.00478 0.00478 4.00640 R8 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R9 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R10 2.61648 -0.00085 0.00000 -0.00277 -0.00277 2.61371 R11 2.02920 0.00015 0.00000 0.00049 0.00049 2.02969 R12 2.02934 0.00048 0.00000 0.00151 0.00151 2.03085 R13 2.61160 -0.00155 0.00000 -0.00012 -0.00012 2.61148 R14 2.03568 -0.00085 0.00000 -0.00100 -0.00100 2.03468 R15 2.02913 0.00046 0.00000 0.00145 0.00145 2.03058 R16 2.02931 0.00008 0.00000 0.00033 0.00033 2.02964 A1 1.80230 -0.00002 0.00000 0.00497 0.00495 1.80725 A2 2.07077 0.00015 0.00000 0.00028 0.00027 2.07103 A3 2.09223 -0.00025 0.00000 -0.00360 -0.00361 2.08862 A4 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A5 1.76232 0.00050 0.00000 0.00272 0.00274 1.76506 A6 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 A7 2.11149 0.00127 0.00000 0.00139 0.00137 2.11287 A8 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A9 2.05389 -0.00073 0.00000 -0.00207 -0.00207 2.05182 A10 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A11 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A12 2.08997 -0.00044 0.00000 -0.00321 -0.00321 2.08676 A13 1.61316 -0.00067 0.00000 -0.00311 -0.00310 1.61006 A14 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A15 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00005 A16 1.80510 0.00026 0.00000 0.00278 0.00277 1.80787 A17 1.75464 0.00078 0.00000 0.00345 0.00346 1.75810 A18 1.61316 -0.00067 0.00000 -0.00311 -0.00310 1.61006 A19 2.08997 -0.00044 0.00000 -0.00321 -0.00321 2.08676 A20 2.06932 0.00018 0.00000 0.00179 0.00179 2.07111 A21 2.00025 0.00007 0.00000 -0.00021 -0.00021 2.00005 A22 2.11149 0.00127 0.00000 0.00139 0.00137 2.11287 A23 2.05389 -0.00073 0.00000 -0.00207 -0.00207 2.05182 A24 2.05455 -0.00061 0.00000 -0.00142 -0.00142 2.05313 A25 1.80230 -0.00002 0.00000 0.00497 0.00495 1.80725 A26 1.60094 -0.00051 0.00000 -0.00047 -0.00047 1.60047 A27 1.76232 0.00050 0.00000 0.00272 0.00274 1.76506 A28 2.07077 0.00015 0.00000 0.00028 0.00027 2.07103 A29 2.09223 -0.00025 0.00000 -0.00360 -0.00361 2.08862 A30 2.00004 0.00012 0.00000 -0.00037 -0.00038 1.99966 D1 1.13764 -0.00100 0.00000 -0.00815 -0.00815 1.12948 D2 -1.62075 -0.00060 0.00000 -0.00159 -0.00159 -1.62234 D3 -0.59796 -0.00042 0.00000 -0.01062 -0.01062 -0.60858 D4 2.92684 -0.00002 0.00000 -0.00406 -0.00406 2.92278 D5 3.07773 -0.00050 0.00000 -0.00295 -0.00296 3.07477 D6 0.31935 -0.00010 0.00000 0.00361 0.00360 0.32295 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00000 0.00000 -0.00100 -0.00099 -2.09524 D9 2.17368 -0.00007 0.00000 -0.00085 -0.00084 2.17284 D10 2.09425 0.00000 0.00000 0.00100 0.00099 2.09524 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01526 -0.00007 0.00000 0.00015 0.00015 -2.01511 D13 -2.17368 0.00007 0.00000 0.00085 0.00084 -2.17284 D14 2.01526 0.00007 0.00000 -0.00015 -0.00015 2.01511 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13908 0.00086 0.00000 0.00928 0.00928 -1.12980 D17 0.61221 0.00028 0.00000 0.00786 0.00786 0.62006 D18 -3.07052 -0.00009 0.00000 0.00454 0.00455 -3.06597 D19 1.61945 0.00048 0.00000 0.00286 0.00285 1.62231 D20 -2.91245 -0.00010 0.00000 0.00144 0.00144 -2.91101 D21 -0.31199 -0.00046 0.00000 -0.00188 -0.00187 -0.31386 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16909 0.00006 0.00000 0.00101 0.00100 -2.16808 D24 2.09684 0.00004 0.00000 0.00146 0.00145 2.09830 D25 -2.09684 -0.00004 0.00000 -0.00146 -0.00145 -2.09830 D26 2.01726 0.00002 0.00000 -0.00045 -0.00045 2.01681 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16909 -0.00006 0.00000 -0.00101 -0.00100 2.16808 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01726 -0.00002 0.00000 0.00045 0.00045 -2.01681 D31 1.13908 -0.00086 0.00000 -0.00928 -0.00928 1.12980 D32 -1.61945 -0.00048 0.00000 -0.00286 -0.00285 -1.62231 D33 3.07052 0.00009 0.00000 -0.00454 -0.00455 3.06597 D34 0.31199 0.00046 0.00000 0.00188 0.00187 0.31386 D35 -0.61221 -0.00028 0.00000 -0.00786 -0.00786 -0.62006 D36 2.91245 0.00010 0.00000 -0.00144 -0.00144 2.91101 D37 -1.13764 0.00100 0.00000 0.00815 0.00815 -1.12948 D38 0.59796 0.00042 0.00000 0.01062 0.01062 0.60858 D39 -3.07773 0.00050 0.00000 0.00295 0.00296 -3.07477 D40 1.62075 0.00060 0.00000 0.00159 0.00159 1.62234 D41 -2.92684 0.00002 0.00000 0.00406 0.00406 -2.92278 D42 -0.31935 0.00010 0.00000 -0.00361 -0.00360 -0.32295 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.016808 0.001800 NO RMS Displacement 0.004346 0.001200 NO Predicted change in Energy=-3.742687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860501 -2.246207 1.385216 2 6 0 -0.556026 -0.951275 1.759648 3 6 0 -0.643516 0.092114 0.855937 4 6 0 0.841863 -0.370710 -0.584288 5 6 0 1.384527 -1.555926 -0.121914 6 6 0 0.626434 -2.709516 -0.056517 7 1 0 -1.647702 -2.404665 0.671187 8 1 0 -0.725918 -3.048110 2.086930 9 1 0 0.081760 -0.816020 2.616519 10 1 0 -1.425096 0.071343 0.118620 11 1 0 -0.334662 1.077190 1.152336 12 1 0 1.430974 0.527041 -0.559627 13 1 0 0.119388 -0.409898 -1.378913 14 1 0 2.253198 -1.492611 0.511091 15 1 0 -0.116095 -2.881893 -0.813861 16 1 0 1.051548 -3.601945 0.363497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381937 0.000000 3 C 2.407273 1.383116 0.000000 4 C 3.208500 2.790195 2.120095 0.000000 5 C 2.790713 2.769770 2.790195 1.383116 0.000000 6 C 2.122316 2.790713 3.208500 2.407273 1.381937 7 H 1.074538 2.118689 2.697485 3.451249 3.247118 8 H 1.074041 2.129012 3.373891 4.094119 3.399938 9 H 2.109359 1.076705 2.109593 3.319823 3.121486 10 H 2.700753 2.119906 1.074679 2.414247 3.255739 11 H 3.372788 2.128967 1.074066 2.548821 3.393026 12 H 4.089520 3.393026 2.548821 1.074066 2.128967 13 H 3.460147 3.255739 2.414247 1.074679 2.119906 14 H 3.320711 3.121486 3.319823 2.109593 1.076705 15 H 2.407110 3.247118 3.451249 2.697485 2.118689 16 H 2.556925 3.399938 4.094119 3.373891 2.129012 6 7 8 9 10 6 C 0.000000 7 H 2.407110 0.000000 8 H 2.556925 1.807771 0.000000 9 H 3.320711 3.049451 2.432085 0.000000 10 H 3.460147 2.546663 3.754208 3.049184 0.000000 11 H 4.089520 3.752184 4.247899 2.429297 1.808132 12 H 3.372788 4.425838 4.943495 3.702984 2.970659 13 H 2.700753 3.362232 4.436977 4.016196 2.204456 14 H 2.109359 4.009300 3.711869 3.099314 4.016196 15 H 1.074538 2.186078 2.968855 4.009300 3.362232 16 H 1.074041 2.968855 2.536994 3.711869 4.436977 11 12 13 14 15 11 H 0.000000 12 H 2.520110 0.000000 13 H 2.970659 1.808132 0.000000 14 H 3.702984 2.429297 3.049184 0.000000 15 H 4.425838 3.752184 2.546663 3.049451 0.000000 16 H 4.943495 4.247899 3.754208 2.432085 1.807771 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374617 1.157862 1.061158 2 6 0 -0.374617 -0.185623 1.384885 3 6 0 0.696702 -0.997883 1.060048 4 6 0 0.696702 -0.997883 -1.060048 5 6 0 -0.374617 -0.185623 -1.384885 6 6 0 -0.374617 1.157862 -1.061158 7 1 0 0.555097 1.695680 1.093039 8 1 0 -1.243172 1.754675 1.268497 9 1 0 -1.327219 -0.659640 1.549657 10 1 0 1.688038 -0.585077 1.102228 11 1 0 0.642450 -2.051767 1.260055 12 1 0 0.642450 -2.051767 -1.260055 13 1 0 1.688038 -0.585077 -1.102228 14 1 0 -1.327219 -0.659640 -1.549657 15 1 0 0.555097 1.695680 -1.093039 16 1 0 -1.243172 1.754675 -1.268497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448973 3.7969703 2.4016890 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3378518574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973521 0.000000 0.000000 -0.228597 Ang= -26.43 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602703534 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159770 0.000231648 0.001995422 2 6 -0.000559245 -0.000279700 -0.001244207 3 6 0.000066159 0.000710662 0.001031060 4 6 0.001200052 0.000357356 -0.000068365 5 6 -0.001280123 -0.000055083 -0.000545243 6 6 0.001949097 -0.000737034 -0.001018939 7 1 0.000033412 0.000010125 0.000132196 8 1 0.000167866 -0.000013458 0.000011293 9 1 -0.000517457 -0.000066306 -0.000069090 10 1 0.000384299 -0.000072672 -0.000173028 11 1 -0.000367465 0.000087980 0.000209212 12 1 0.000219347 -0.000094863 -0.000359762 13 1 -0.000179914 0.000103130 0.000374033 14 1 -0.000095501 -0.000197782 -0.000478219 15 1 0.000129544 -0.000019828 0.000038986 16 1 0.000009699 0.000035825 0.000164651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995422 RMS 0.000631979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838440 RMS 0.000394081 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20928 0.00602 0.01248 0.01419 0.02077 Eigenvalues --- 0.03069 0.04190 0.05049 0.05339 0.06139 Eigenvalues --- 0.06249 0.06486 0.06681 0.06806 0.07129 Eigenvalues --- 0.07894 0.08173 0.08276 0.08286 0.08672 Eigenvalues --- 0.09771 0.10088 0.14849 0.14877 0.15980 Eigenvalues --- 0.16273 0.19236 0.28902 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36059 0.36059 0.36059 Eigenvalues --- 0.36170 0.36367 0.37883 0.39313 0.40540 Eigenvalues --- 0.41540 0.471251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.61927 -0.52257 0.18212 0.18212 -0.17587 R10 D34 D21 D5 D39 1 -0.17587 -0.13589 0.13589 0.12783 -0.12783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.18212 -0.00099 -0.20928 2 R2 -0.57902 -0.52257 0.00000 0.00602 3 R3 0.00347 -0.00421 -0.00081 0.01248 4 R4 0.00417 -0.00212 0.00000 0.01419 5 R5 -0.06456 -0.17587 0.00000 0.02077 6 R6 0.00000 0.01978 -0.00045 0.03069 7 R7 0.57938 0.61927 0.00000 0.04190 8 R8 -0.00346 -0.00253 -0.00026 0.05049 9 R9 -0.00417 -0.00370 0.00000 0.05339 10 R10 -0.06456 -0.17587 0.00015 0.06139 11 R11 -0.00417 -0.00370 0.00000 0.06249 12 R12 -0.00346 -0.00253 0.00000 0.06486 13 R13 0.06461 0.18212 0.00000 0.06681 14 R14 0.00000 0.01978 -0.00012 0.06806 15 R15 0.00347 -0.00421 0.00003 0.07129 16 R16 0.00417 -0.00212 0.00000 0.07894 17 A1 0.10790 0.08347 -0.00016 0.08173 18 A2 -0.02116 -0.02392 0.00000 0.08276 19 A3 -0.04660 -0.02289 -0.00022 0.08286 20 A4 0.00977 0.01923 0.00000 0.08672 21 A5 0.04581 -0.00960 -0.00033 0.09771 22 A6 -0.01881 -0.00273 0.00010 0.10088 23 A7 0.00008 -0.03123 0.00000 0.14849 24 A8 -0.00993 0.02075 0.00000 0.14877 25 A9 0.00990 0.01580 0.00000 0.15980 26 A10 -0.10823 -0.10826 0.00028 0.16273 27 A11 0.02190 0.02666 0.00000 0.19236 28 A12 0.04615 0.04665 0.00278 0.28902 29 A13 -0.00936 -0.00652 0.00000 0.36030 30 A14 -0.04608 -0.04507 0.00000 0.36030 31 A15 0.01908 0.01168 0.00002 0.36031 32 A16 -0.10823 -0.10826 0.00004 0.36054 33 A17 -0.04608 -0.04507 0.00000 0.36059 34 A18 -0.00936 -0.00652 0.00000 0.36059 35 A19 0.04615 0.04665 0.00002 0.36059 36 A20 0.02190 0.02666 -0.00026 0.36170 37 A21 0.01908 0.01168 0.00000 0.36367 38 A22 0.00008 -0.03123 -0.00136 0.37883 39 A23 0.00990 0.01580 0.00000 0.39313 40 A24 -0.00993 0.02075 0.00064 0.40540 41 A25 0.10790 0.08347 0.00000 0.41540 42 A26 0.00977 0.01923 -0.00117 0.47125 43 A27 0.04581 -0.00960 0.000001000.00000 44 A28 -0.02116 -0.02392 0.000001000.00000 45 A29 -0.04660 -0.02290 0.000001000.00000 46 A30 -0.01881 -0.00273 0.000001000.00000 47 D1 0.05552 0.09186 0.000001000.00000 48 D2 0.05324 0.07276 0.000001000.00000 49 D3 -0.01317 0.02740 0.000001000.00000 50 D4 -0.01545 0.00830 0.000001000.00000 51 D5 0.16645 0.12783 0.000001000.00000 52 D6 0.16417 0.10873 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00045 0.00478 0.000001000.00000 55 D9 0.01170 0.00434 0.000001000.00000 56 D10 -0.00045 -0.00478 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01126 -0.00044 0.000001000.00000 59 D13 -0.01170 -0.00434 0.000001000.00000 60 D14 -0.01126 0.00044 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05492 0.00609 0.000001000.00000 63 D17 -0.01355 -0.05737 0.000001000.00000 64 D18 0.16603 0.11573 0.000001000.00000 65 D19 0.05294 0.02625 0.000001000.00000 66 D20 -0.01553 -0.03721 0.000001000.00000 67 D21 0.16406 0.13589 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01117 0.01020 0.000001000.00000 70 D24 -0.00009 0.00575 0.000001000.00000 71 D25 0.00009 -0.00575 0.000001000.00000 72 D26 0.01126 0.00445 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01117 -0.01020 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01126 -0.00445 0.000001000.00000 77 D31 -0.05492 -0.00609 0.000001000.00000 78 D32 -0.05294 -0.02625 0.000001000.00000 79 D33 -0.16603 -0.11573 0.000001000.00000 80 D34 -0.16406 -0.13589 0.000001000.00000 81 D35 0.01355 0.05737 0.000001000.00000 82 D36 0.01553 0.03721 0.000001000.00000 83 D37 -0.05552 -0.09186 0.000001000.00000 84 D38 0.01317 -0.02740 0.000001000.00000 85 D39 -0.16645 -0.12783 0.000001000.00000 86 D40 -0.05324 -0.07276 0.000001000.00000 87 D41 0.01545 -0.00830 0.000001000.00000 88 D42 -0.16417 -0.10873 0.000001000.00000 RFO step: Lambda0=4.685820299D-06 Lambda=-9.91592524D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957422 RMS(Int)= 0.00006303 Iteration 2 RMS(Cart)= 0.00006228 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002178 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00015 0.00000 0.00367 0.00366 2.61515 R2 4.01060 0.00184 0.00000 -0.01305 -0.01306 3.99753 R3 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R4 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 R5 2.61371 0.00007 0.00000 -0.00025 -0.00024 2.61347 R6 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R7 4.00640 0.00095 0.00000 0.00652 0.00653 4.01293 R8 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R9 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R10 2.61371 0.00007 0.00000 -0.00025 -0.00024 2.61347 R11 2.02969 0.00003 0.00000 0.00047 0.00047 2.03016 R12 2.03085 -0.00016 0.00000 -0.00054 -0.00054 2.03031 R13 2.61148 -0.00015 0.00000 0.00367 0.00366 2.61515 R14 2.03468 -0.00037 0.00000 -0.00041 -0.00041 2.03427 R15 2.03058 -0.00011 0.00000 -0.00023 -0.00023 2.03036 R16 2.02964 0.00004 0.00000 0.00051 0.00051 2.03015 A1 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A2 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07082 A3 2.08862 0.00000 0.00000 -0.00407 -0.00409 2.08453 A4 1.60047 -0.00016 0.00000 0.00486 0.00486 1.60533 A5 1.76506 0.00030 0.00000 0.00360 0.00365 1.76872 A6 1.99966 0.00001 0.00000 -0.00267 -0.00271 1.99696 A7 2.11287 0.00139 0.00000 0.00986 0.00983 2.12270 A8 2.05313 -0.00068 0.00000 -0.00504 -0.00503 2.04810 A9 2.05182 -0.00066 0.00000 -0.00366 -0.00366 2.04817 A10 1.80787 -0.00008 0.00000 0.00148 0.00141 1.80928 A11 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A12 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A13 1.61006 -0.00044 0.00000 -0.00906 -0.00903 1.60102 A14 1.75810 0.00051 0.00000 0.00816 0.00817 1.76628 A15 2.00005 -0.00001 0.00000 -0.00192 -0.00190 1.99815 A16 1.80787 -0.00008 0.00000 0.00148 0.00141 1.80928 A17 1.75810 0.00051 0.00000 0.00816 0.00817 1.76628 A18 1.61006 -0.00044 0.00000 -0.00906 -0.00903 1.60102 A19 2.08676 -0.00009 0.00000 -0.00098 -0.00099 2.08577 A20 2.07111 0.00011 0.00000 0.00237 0.00237 2.07348 A21 2.00005 -0.00001 0.00000 -0.00192 -0.00190 1.99815 A22 2.11287 0.00139 0.00000 0.00986 0.00983 2.12270 A23 2.05182 -0.00066 0.00000 -0.00366 -0.00366 2.04817 A24 2.05313 -0.00068 0.00000 -0.00504 -0.00503 2.04810 A25 1.80725 -0.00024 0.00000 0.00497 0.00491 1.81216 A26 1.60047 -0.00016 0.00000 0.00486 0.00486 1.60533 A27 1.76506 0.00030 0.00000 0.00360 0.00365 1.76872 A28 2.07103 0.00004 0.00000 -0.00019 -0.00022 2.07082 A29 2.08862 0.00000 0.00000 -0.00407 -0.00409 2.08453 A30 1.99966 0.00001 0.00000 -0.00267 -0.00271 1.99696 D1 1.12948 -0.00048 0.00000 -0.01122 -0.01125 1.11823 D2 -1.62234 -0.00046 0.00000 -0.01358 -0.01360 -1.63594 D3 -0.60858 -0.00016 0.00000 -0.01989 -0.01989 -0.62847 D4 2.92278 -0.00014 0.00000 -0.02226 -0.02224 2.90054 D5 3.07477 -0.00027 0.00000 -0.00517 -0.00521 3.06956 D6 0.32295 -0.00025 0.00000 -0.00754 -0.00756 0.31539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09524 0.00005 0.00000 -0.00211 -0.00211 -2.09735 D9 2.17284 0.00004 0.00000 -0.00095 -0.00094 2.17189 D10 2.09524 -0.00005 0.00000 0.00211 0.00211 2.09735 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01511 -0.00002 0.00000 0.00116 0.00116 -2.01395 D13 -2.17284 -0.00004 0.00000 0.00095 0.00094 -2.17189 D14 2.01511 0.00002 0.00000 -0.00116 -0.00116 2.01395 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12980 0.00040 0.00000 0.01301 0.01301 -1.11679 D17 0.62006 -0.00014 0.00000 0.00392 0.00392 0.62398 D18 -3.06597 -0.00013 0.00000 0.00230 0.00231 -3.06366 D19 1.62231 0.00037 0.00000 0.01507 0.01506 1.63737 D20 -2.91101 -0.00017 0.00000 0.00599 0.00597 -2.90505 D21 -0.31386 -0.00016 0.00000 0.00436 0.00437 -0.30950 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16808 -0.00008 0.00000 -0.00293 -0.00295 -2.17103 D24 2.09830 -0.00004 0.00000 0.00002 0.00002 2.09832 D25 -2.09830 0.00004 0.00000 -0.00002 -0.00002 -2.09832 D26 2.01681 -0.00005 0.00000 -0.00295 -0.00297 2.01384 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16808 0.00008 0.00000 0.00293 0.00295 2.17103 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01681 0.00005 0.00000 0.00295 0.00297 -2.01384 D31 1.12980 -0.00040 0.00000 -0.01301 -0.01301 1.11679 D32 -1.62231 -0.00037 0.00000 -0.01507 -0.01506 -1.63737 D33 3.06597 0.00013 0.00000 -0.00230 -0.00231 3.06366 D34 0.31386 0.00016 0.00000 -0.00436 -0.00437 0.30950 D35 -0.62006 0.00014 0.00000 -0.00392 -0.00392 -0.62398 D36 2.91101 0.00017 0.00000 -0.00599 -0.00597 2.90505 D37 -1.12948 0.00048 0.00000 0.01122 0.01125 -1.11823 D38 0.60858 0.00016 0.00000 0.01989 0.01989 0.62847 D39 -3.07477 0.00027 0.00000 0.00517 0.00521 -3.06956 D40 1.62234 0.00046 0.00000 0.01358 0.01360 1.63594 D41 -2.92278 0.00014 0.00000 0.02226 0.02224 -2.90054 D42 -0.32295 0.00025 0.00000 0.00754 0.00756 -0.31539 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.036913 0.001800 NO RMS Displacement 0.009574 0.001200 NO Predicted change in Energy=-4.755008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858261 -2.250736 1.383894 2 6 0 -0.563974 -0.950898 1.756629 3 6 0 -0.643083 0.096858 0.857404 4 6 0 0.844718 -0.366722 -0.585170 5 6 0 1.381623 -1.557121 -0.129825 6 6 0 0.623831 -2.712536 -0.053144 7 1 0 -1.649307 -2.417111 0.676123 8 1 0 -0.721226 -3.046909 2.092039 9 1 0 0.062227 -0.814181 2.621504 10 1 0 -1.416748 0.081995 0.112057 11 1 0 -0.338079 1.080583 1.163026 12 1 0 1.442125 0.525895 -0.563062 13 1 0 0.116551 -0.395761 -1.374632 14 1 0 2.258148 -1.498401 0.492336 15 1 0 -0.115232 -2.895108 -0.811318 16 1 0 1.056865 -3.600938 0.368001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383877 0.000000 3 C 2.415510 1.382988 0.000000 4 C 3.213543 2.794583 2.123552 0.000000 5 C 2.790973 2.776970 2.794583 1.382988 0.000000 6 C 2.115404 2.790973 3.213543 2.415510 1.383877 7 H 1.074418 2.120193 2.713924 3.466283 3.252026 8 H 1.074308 2.128494 3.378416 4.099150 3.402664 9 H 2.107763 1.076489 2.107013 3.330956 3.140474 10 H 2.714979 2.121016 1.074393 2.408672 3.252089 11 H 3.378914 2.128452 1.074313 2.559275 3.403868 12 H 4.097816 3.403868 2.559275 1.074313 2.128452 13 H 3.464197 3.252089 2.408672 1.074393 2.121016 14 H 3.327595 3.140474 3.330956 2.107013 1.076489 15 H 2.405465 3.252026 3.466283 2.713924 2.120193 16 H 2.553976 3.402664 4.099150 3.378416 2.128494 6 7 8 9 10 6 C 0.000000 7 H 2.405465 0.000000 8 H 2.553976 1.806322 0.000000 9 H 3.327595 3.046840 2.424707 0.000000 10 H 3.464197 2.572506 3.767508 3.047593 0.000000 11 H 4.097816 3.766995 4.248065 2.424363 1.806997 12 H 3.378914 4.444526 4.949199 3.720401 2.970856 13 H 2.714979 3.377826 4.443902 4.018349 2.188492 14 H 2.107763 4.018210 3.719354 3.134260 4.018349 15 H 1.074418 2.189600 2.969807 4.018210 3.377826 16 H 1.074308 2.969807 2.537885 3.719354 4.443902 11 12 13 14 15 11 H 0.000000 12 H 2.540902 0.000000 13 H 2.970856 1.806997 0.000000 14 H 3.720401 2.424363 3.047593 0.000000 15 H 4.444526 3.766995 2.572506 3.046840 0.000000 16 H 4.949199 4.248065 3.767508 2.424707 1.806322 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689123 1.007656 1.057702 2 6 0 -0.369914 0.180530 1.388485 3 6 0 -0.369914 -1.163315 1.061776 4 6 0 -0.369914 -1.163315 -1.061776 5 6 0 -0.369914 0.180530 -1.388485 6 6 0 0.689123 1.007656 -1.057702 7 1 0 1.685829 0.608187 1.094800 8 1 0 0.623896 2.058970 1.268943 9 1 0 -1.323940 0.646093 1.567130 10 1 0 0.558000 -1.703909 1.094246 11 1 0 -1.239555 -1.758569 1.270451 12 1 0 -1.239555 -1.758569 -1.270451 13 1 0 0.558000 -1.703909 -1.094246 14 1 0 -1.323940 0.646093 -1.567130 15 1 0 1.685829 0.608187 -1.094800 16 1 0 0.623896 2.058970 -1.268943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293493 3.7952688 2.3914509 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1186943230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897231 0.000000 0.000000 0.441561 Ang= 52.41 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602735220 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000819565 0.000449079 0.000456894 2 6 0.000459384 0.001016109 -0.000843044 3 6 -0.001769638 -0.000644570 0.002489700 4 6 0.002140425 -0.001862894 -0.001301501 5 6 -0.000483271 0.001309828 0.000070955 6 6 0.000557313 0.000020062 -0.000878129 7 1 0.000108540 0.000026718 -0.000287659 8 1 0.000096335 0.000129083 -0.000010844 9 1 0.000057174 -0.000001877 -0.000057902 10 1 0.000243872 -0.000298223 -0.000258198 11 1 0.000050291 -0.000186004 0.000036823 12 1 -0.000020927 -0.000163813 0.000105877 13 1 -0.000332547 -0.000118618 0.000300698 14 1 -0.000054646 0.000032965 0.000050519 15 1 -0.000263664 0.000142692 0.000073231 16 1 0.000030924 0.000149464 0.000052579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489700 RMS 0.000740595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835373 RMS 0.000369724 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20998 0.00602 0.01412 0.01570 0.02072 Eigenvalues --- 0.03356 0.04164 0.04946 0.05337 0.06081 Eigenvalues --- 0.06255 0.06489 0.06703 0.06731 0.07118 Eigenvalues --- 0.07875 0.08054 0.08218 0.08292 0.08700 Eigenvalues --- 0.09686 0.10185 0.14887 0.14912 0.16020 Eigenvalues --- 0.16222 0.19323 0.27539 0.36030 0.36030 Eigenvalues --- 0.36031 0.36058 0.36059 0.36059 0.36062 Eigenvalues --- 0.36171 0.36367 0.37749 0.39316 0.40474 Eigenvalues --- 0.41583 0.465431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.62428 -0.53186 0.18379 0.18379 -0.17925 R10 D21 D34 D5 D39 1 -0.17925 0.14024 -0.14024 0.12265 -0.12265 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.18379 0.00144 -0.20998 2 R2 -0.57876 -0.53186 0.00000 0.00602 3 R3 0.00349 -0.00398 0.00000 0.01412 4 R4 0.00419 -0.00161 0.00011 0.01570 5 R5 -0.06436 -0.17925 0.00000 0.02072 6 R6 0.00000 0.01890 0.00008 0.03356 7 R7 0.58081 0.62428 0.00000 0.04164 8 R8 -0.00345 -0.00297 -0.00079 0.04946 9 R9 -0.00415 -0.00341 0.00000 0.05337 10 R10 -0.06436 -0.17925 0.00009 0.06081 11 R11 -0.00415 -0.00341 0.00000 0.06255 12 R12 -0.00345 -0.00297 0.00000 0.06489 13 R13 0.06457 0.18379 0.00000 0.06703 14 R14 0.00000 0.01890 -0.00008 0.06731 15 R15 0.00349 -0.00398 0.00005 0.07118 16 R16 0.00419 -0.00161 0.00000 0.07875 17 A1 0.10741 0.09076 -0.00009 0.08054 18 A2 -0.02216 -0.02683 0.00009 0.08218 19 A3 -0.04746 -0.02828 0.00000 0.08292 20 A4 0.00970 0.02625 0.00000 0.08700 21 A5 0.04674 -0.00127 0.00009 0.09686 22 A6 -0.01942 -0.00788 0.00045 0.10185 23 A7 0.00013 -0.02191 0.00012 0.14887 24 A8 -0.00959 0.01671 0.00000 0.14912 25 A9 0.00971 0.01199 0.00000 0.16020 26 A10 -0.10884 -0.10290 0.00143 0.16222 27 A11 0.02140 0.02643 0.00000 0.19323 28 A12 0.04692 0.04267 -0.00026 0.27539 29 A13 -0.00821 -0.00748 0.00000 0.36030 30 A14 -0.04645 -0.03328 0.00000 0.36030 31 A15 0.01894 0.00752 0.00012 0.36031 32 A16 -0.10884 -0.10290 -0.00013 0.36058 33 A17 -0.04645 -0.03328 0.00000 0.36059 34 A18 -0.00821 -0.00748 0.00000 0.36059 35 A19 0.04692 0.04267 -0.00017 0.36062 36 A20 0.02140 0.02643 0.00012 0.36171 37 A21 0.01894 0.00752 0.00000 0.36367 38 A22 0.00013 -0.02191 0.00040 0.37749 39 A23 0.00971 0.01199 0.00000 0.39316 40 A24 -0.00959 0.01671 0.00091 0.40474 41 A25 0.10741 0.09076 0.00000 0.41583 42 A26 0.00970 0.02625 -0.00242 0.46543 43 A27 0.04674 -0.00127 0.000001000.00000 44 A28 -0.02216 -0.02683 0.000001000.00000 45 A29 -0.04746 -0.02828 0.000001000.00000 46 A30 -0.01942 -0.00788 0.000001000.00000 47 D1 0.05576 0.07402 0.000001000.00000 48 D2 0.05297 0.05137 0.000001000.00000 49 D3 -0.01241 -0.00227 0.000001000.00000 50 D4 -0.01519 -0.02492 0.000001000.00000 51 D5 0.16668 0.12265 0.000001000.00000 52 D6 0.16390 0.10000 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00056 0.00345 0.000001000.00000 55 D9 0.01199 0.00547 0.000001000.00000 56 D10 -0.00056 -0.00345 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01142 0.00202 0.000001000.00000 59 D13 -0.01199 -0.00547 0.000001000.00000 60 D14 -0.01142 -0.00202 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05285 0.02330 0.000001000.00000 63 D17 -0.01489 -0.03830 0.000001000.00000 64 D18 0.16469 0.11660 0.000001000.00000 65 D19 0.05156 0.04694 0.000001000.00000 66 D20 -0.01618 -0.01465 0.000001000.00000 67 D21 0.16340 0.14024 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01229 0.00892 0.000001000.00000 70 D24 0.00066 0.00718 0.000001000.00000 71 D25 -0.00066 -0.00718 0.000001000.00000 72 D26 0.01163 0.00174 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01229 -0.00892 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01163 -0.00174 0.000001000.00000 77 D31 -0.05285 -0.02330 0.000001000.00000 78 D32 -0.05156 -0.04694 0.000001000.00000 79 D33 -0.16469 -0.11660 0.000001000.00000 80 D34 -0.16340 -0.14024 0.000001000.00000 81 D35 0.01489 0.03830 0.000001000.00000 82 D36 0.01618 0.01465 0.000001000.00000 83 D37 -0.05576 -0.07402 0.000001000.00000 84 D38 0.01241 0.00227 0.000001000.00000 85 D39 -0.16668 -0.12265 0.000001000.00000 86 D40 -0.05297 -0.05137 0.000001000.00000 87 D41 0.01519 0.02492 0.000001000.00000 88 D42 -0.16390 -0.10000 0.000001000.00000 RFO step: Lambda0=9.929131261D-06 Lambda=-4.43142922D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276544 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61263 R2 3.99753 0.00051 0.00000 0.01228 0.01228 4.00981 R3 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R4 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 R5 2.61347 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R6 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R7 4.01293 0.00174 0.00000 0.00281 0.00281 4.01575 R8 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R9 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R10 2.61347 -0.00184 0.00000 -0.00148 -0.00148 2.61199 R11 2.03016 -0.00015 0.00000 -0.00039 -0.00039 2.02977 R12 2.03031 0.00001 0.00000 0.00007 0.00007 2.03038 R13 2.61515 -0.00036 0.00000 -0.00251 -0.00251 2.61263 R14 2.03427 -0.00001 0.00000 0.00024 0.00024 2.03451 R15 2.03036 0.00011 0.00000 0.00028 0.00028 2.03064 R16 2.03015 -0.00009 0.00000 -0.00028 -0.00028 2.02987 A1 1.81216 0.00017 0.00000 -0.00133 -0.00134 1.81082 A2 2.07082 0.00003 0.00000 0.00144 0.00144 2.07225 A3 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A4 1.60533 -0.00018 0.00000 -0.00039 -0.00039 1.60495 A5 1.76872 -0.00010 0.00000 -0.00285 -0.00284 1.76587 A6 1.99696 0.00010 0.00000 0.00124 0.00123 1.99819 A7 2.12270 -0.00055 0.00000 -0.00379 -0.00379 2.11891 A8 2.04810 0.00029 0.00000 0.00186 0.00187 2.04997 A9 2.04817 0.00026 0.00000 0.00208 0.00208 2.05025 A10 1.80928 0.00007 0.00000 0.00043 0.00043 1.80971 A11 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A12 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A13 1.60102 -0.00025 0.00000 -0.00142 -0.00141 1.59961 A14 1.76628 -0.00003 0.00000 -0.00097 -0.00097 1.76531 A15 1.99815 0.00014 0.00000 0.00132 0.00132 1.99947 A16 1.80928 0.00007 0.00000 0.00043 0.00043 1.80971 A17 1.76628 -0.00003 0.00000 -0.00097 -0.00097 1.76531 A18 1.60102 -0.00025 0.00000 -0.00142 -0.00141 1.59961 A19 2.08577 -0.00003 0.00000 0.00008 0.00008 2.08585 A20 2.07348 0.00000 0.00000 -0.00038 -0.00038 2.07310 A21 1.99815 0.00014 0.00000 0.00132 0.00132 1.99947 A22 2.12270 -0.00055 0.00000 -0.00379 -0.00379 2.11891 A23 2.04817 0.00026 0.00000 0.00208 0.00208 2.05025 A24 2.04810 0.00029 0.00000 0.00186 0.00187 2.04997 A25 1.81216 0.00017 0.00000 -0.00133 -0.00134 1.81082 A26 1.60533 -0.00018 0.00000 -0.00039 -0.00039 1.60495 A27 1.76872 -0.00010 0.00000 -0.00285 -0.00284 1.76587 A28 2.07082 0.00003 0.00000 0.00144 0.00144 2.07225 A29 2.08453 -0.00007 0.00000 -0.00014 -0.00015 2.08438 A30 1.99696 0.00010 0.00000 0.00124 0.00123 1.99819 D1 1.11823 0.00009 0.00000 0.00268 0.00268 1.12091 D2 -1.63594 0.00002 0.00000 0.00170 0.00170 -1.63424 D3 -0.62847 0.00019 0.00000 0.00344 0.00344 -0.62503 D4 2.90054 0.00012 0.00000 0.00246 0.00246 2.90300 D5 3.06956 0.00005 0.00000 -0.00189 -0.00189 3.06767 D6 0.31539 -0.00002 0.00000 -0.00287 -0.00287 0.31252 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09735 -0.00001 0.00000 -0.00115 -0.00114 -2.09849 D9 2.17189 -0.00005 0.00000 -0.00195 -0.00194 2.16995 D10 2.09735 0.00001 0.00000 0.00115 0.00114 2.09849 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01395 -0.00005 0.00000 -0.00080 -0.00080 -2.01475 D13 -2.17189 0.00005 0.00000 0.00195 0.00194 -2.16995 D14 2.01395 0.00005 0.00000 0.00080 0.00080 2.01475 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11679 -0.00003 0.00000 -0.00356 -0.00356 -1.12035 D17 0.62398 -0.00029 0.00000 -0.00512 -0.00512 0.61886 D18 -3.06366 -0.00003 0.00000 -0.00269 -0.00268 -3.06634 D19 1.63737 0.00004 0.00000 -0.00262 -0.00263 1.63474 D20 -2.90505 -0.00021 0.00000 -0.00418 -0.00418 -2.90923 D21 -0.30950 0.00005 0.00000 -0.00175 -0.00175 -0.31124 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17103 0.00002 0.00000 0.00016 0.00016 -2.17087 D24 2.09832 -0.00006 0.00000 -0.00075 -0.00075 2.09757 D25 -2.09832 0.00006 0.00000 0.00075 0.00075 -2.09757 D26 2.01384 0.00008 0.00000 0.00090 0.00090 2.01474 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17103 -0.00002 0.00000 -0.00016 -0.00016 2.17087 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01384 -0.00008 0.00000 -0.00090 -0.00090 -2.01474 D31 1.11679 0.00003 0.00000 0.00356 0.00356 1.12035 D32 -1.63737 -0.00004 0.00000 0.00262 0.00263 -1.63474 D33 3.06366 0.00003 0.00000 0.00269 0.00268 3.06634 D34 0.30950 -0.00005 0.00000 0.00175 0.00175 0.31124 D35 -0.62398 0.00029 0.00000 0.00512 0.00512 -0.61886 D36 2.90505 0.00021 0.00000 0.00418 0.00418 2.90923 D37 -1.11823 -0.00009 0.00000 -0.00268 -0.00268 -1.12091 D38 0.62847 -0.00019 0.00000 -0.00344 -0.00344 0.62503 D39 -3.06956 -0.00005 0.00000 0.00189 0.00189 -3.06767 D40 1.63594 -0.00002 0.00000 -0.00170 -0.00170 1.63424 D41 -2.90054 -0.00012 0.00000 -0.00246 -0.00246 -2.90300 D42 -0.31539 0.00002 0.00000 0.00287 0.00287 -0.31252 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.009525 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-1.720319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860824 -2.247729 1.385068 2 6 0 -0.563218 -0.950382 1.758909 3 6 0 -0.643739 0.095114 0.858383 4 6 0 0.845105 -0.368790 -0.585202 5 6 0 1.383965 -1.557099 -0.129082 6 6 0 0.625821 -2.710948 -0.056384 7 1 0 -1.651635 -2.412602 0.676455 8 1 0 -0.722079 -3.045375 2.090996 9 1 0 0.064520 -0.814395 2.622942 10 1 0 -1.416827 0.076955 0.112458 11 1 0 -0.339147 1.079416 1.161825 12 1 0 1.440606 0.524869 -0.563825 13 1 0 0.115390 -0.400464 -1.373181 14 1 0 2.259494 -1.498320 0.494693 15 1 0 -0.113580 -2.891839 -0.814845 16 1 0 1.056325 -3.599502 0.366654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382547 0.000000 3 C 2.411107 1.382206 0.000000 4 C 3.212875 2.795796 2.125041 0.000000 5 C 2.794404 2.779233 2.795796 1.382206 0.000000 6 C 2.121902 2.794404 3.212875 2.411107 1.382547 7 H 1.074568 2.120010 2.708799 3.464484 3.255094 8 H 1.074162 2.127091 3.374633 4.096609 3.402812 9 H 2.107852 1.076616 2.107726 3.331676 3.141048 10 H 2.707920 2.120110 1.074429 2.408683 3.251601 11 H 3.375186 2.127627 1.074106 2.559659 3.403934 12 H 4.096591 3.403934 2.559659 1.074106 2.127627 13 H 3.460248 3.251601 2.408683 1.074429 2.120110 14 H 3.330280 3.141048 3.331676 2.107726 1.076616 15 H 2.410989 3.255094 3.464484 2.708799 2.120010 16 H 2.557326 3.402812 4.096609 3.374633 2.127091 6 7 8 9 10 6 C 0.000000 7 H 2.410989 0.000000 8 H 2.557326 1.807042 0.000000 9 H 3.330280 3.047665 2.424660 0.000000 10 H 3.460248 2.563419 3.761147 3.048184 0.000000 11 H 4.096591 3.761967 4.245456 2.425764 1.807621 12 H 3.375186 4.441731 4.946910 3.720582 2.970338 13 H 2.707920 3.372252 4.438179 4.017827 2.186948 14 H 2.107852 4.020681 3.719050 3.132908 4.017827 15 H 1.074568 2.195281 2.972836 4.020681 3.372252 16 H 1.074162 2.972836 2.538332 3.719050 4.438179 11 12 13 14 15 11 H 0.000000 12 H 2.540258 0.000000 13 H 2.970338 1.807621 0.000000 14 H 3.720582 2.425764 3.048184 0.000000 15 H 4.441731 3.761967 2.563419 3.047665 0.000000 16 H 4.946910 4.245456 3.761147 2.424660 1.807042 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691140 1.003678 1.060951 2 6 0 -0.371176 0.182155 1.389617 3 6 0 -0.371176 -1.160790 1.062521 4 6 0 -0.371176 -1.160790 -1.062521 5 6 0 -0.371176 0.182155 -1.389617 6 6 0 0.691140 1.003678 -1.060951 7 1 0 1.686534 0.600513 1.097640 8 1 0 0.628881 2.055626 1.269166 9 1 0 -1.324447 0.650241 1.566454 10 1 0 0.557211 -1.700732 1.093474 11 1 0 -1.240911 -1.755906 1.270129 12 1 0 -1.240911 -1.755906 -1.270129 13 1 0 0.557211 -1.700732 -1.093474 14 1 0 -1.324447 0.650241 -1.566454 15 1 0 1.686534 0.600513 -1.097640 16 1 0 0.628881 2.055626 -1.269166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398578 3.7853500 2.3919180 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1410615639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001109 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602755115 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833492 -0.000486511 0.000892329 2 6 0.000603704 0.000496946 -0.000917399 3 6 -0.001139226 0.000433547 0.001591233 4 6 0.001626489 -0.000428213 -0.001090407 5 6 -0.000710222 0.000906348 0.000356585 6 6 0.000685353 -0.000959763 -0.000580344 7 1 0.000334702 0.000044599 -0.000271930 8 1 -0.000032020 -0.000064425 -0.000028860 9 1 -0.000109950 0.000012308 -0.000153714 10 1 0.000154998 -0.000144606 -0.000071254 11 1 -0.000013133 0.000030452 -0.000037434 12 1 -0.000026558 0.000034635 -0.000024417 13 1 -0.000109229 -0.000062276 0.000184941 14 1 -0.000144563 0.000023092 -0.000120154 15 1 -0.000239091 0.000223385 0.000284420 16 1 -0.000047763 -0.000059520 -0.000013595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626489 RMS 0.000558303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156384 RMS 0.000214208 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19016 0.00380 0.00601 0.01414 0.02073 Eigenvalues --- 0.02232 0.03823 0.04172 0.05335 0.06258 Eigenvalues --- 0.06426 0.06485 0.06693 0.06737 0.07250 Eigenvalues --- 0.07879 0.07948 0.08259 0.08292 0.08696 Eigenvalues --- 0.09665 0.10096 0.14875 0.14907 0.15475 Eigenvalues --- 0.16012 0.19293 0.28025 0.36030 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36068 Eigenvalues --- 0.36201 0.36367 0.37942 0.39329 0.39898 Eigenvalues --- 0.41572 0.463311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66655 -0.47612 -0.18516 -0.18516 0.17050 R13 D21 D34 D5 D39 1 0.17050 0.13600 -0.13600 0.10536 -0.10536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17050 0.00090 -0.19016 2 R2 -0.57921 -0.47612 0.00075 0.00380 3 R3 0.00347 -0.00208 0.00000 0.00601 4 R4 0.00418 -0.00332 0.00000 0.01414 5 R5 -0.06447 -0.18516 0.00000 0.02073 6 R6 0.00000 0.02328 -0.00033 0.02232 7 R7 0.57995 0.66655 -0.00007 0.03823 8 R8 -0.00346 -0.00287 0.00000 0.04172 9 R9 -0.00416 -0.00567 0.00000 0.05335 10 R10 -0.06447 -0.18516 0.00000 0.06258 11 R11 -0.00416 -0.00567 0.00012 0.06426 12 R12 -0.00346 -0.00287 0.00000 0.06485 13 R13 0.06455 0.17050 0.00000 0.06693 14 R14 0.00000 0.02328 0.00000 0.06737 15 R15 0.00347 -0.00208 0.00012 0.07250 16 R16 0.00418 -0.00332 0.00000 0.07879 17 A1 0.10790 0.08972 -0.00013 0.07948 18 A2 -0.02193 -0.01552 0.00017 0.08259 19 A3 -0.04703 -0.03903 0.00000 0.08292 20 A4 0.00935 0.03846 0.00000 0.08696 21 A5 0.04652 -0.02205 -0.00011 0.09665 22 A6 -0.01922 -0.00162 0.00008 0.10096 23 A7 0.00004 -0.04798 0.00005 0.14875 24 A8 -0.00972 0.02834 0.00000 0.14907 25 A9 0.00977 0.02828 0.00034 0.15475 26 A10 -0.10842 -0.10218 0.00000 0.16012 27 A11 0.02129 0.02880 0.00000 0.19293 28 A12 0.04679 0.04337 0.00117 0.28025 29 A13 -0.00884 -0.03059 0.00002 0.36030 30 A14 -0.04629 -0.03602 0.00000 0.36030 31 A15 0.01884 0.01704 0.00000 0.36030 32 A16 -0.10842 -0.10218 -0.00002 0.36056 33 A17 -0.04629 -0.03602 0.00000 0.36059 34 A18 -0.00884 -0.03059 0.00000 0.36059 35 A19 0.04679 0.04337 0.00001 0.36068 36 A20 0.02129 0.02880 -0.00009 0.36201 37 A21 0.01884 0.01704 0.00000 0.36367 38 A22 0.00004 -0.04798 -0.00064 0.37942 39 A23 0.00977 0.02828 0.00000 0.39329 40 A24 -0.00972 0.02834 -0.00074 0.39898 41 A25 0.10790 0.08972 0.00000 0.41572 42 A26 0.00935 0.03846 0.00012 0.46331 43 A27 0.04652 -0.02205 0.000001000.00000 44 A28 -0.02193 -0.01552 0.000001000.00000 45 A29 -0.04703 -0.03903 0.000001000.00000 46 A30 -0.01922 -0.00162 0.000001000.00000 47 D1 0.05518 0.08873 0.000001000.00000 48 D2 0.05285 0.05687 0.000001000.00000 49 D3 -0.01313 -0.00557 0.000001000.00000 50 D4 -0.01546 -0.03743 0.000001000.00000 51 D5 0.16619 0.10536 0.000001000.00000 52 D6 0.16386 0.07350 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00043 -0.01178 0.000001000.00000 55 D9 0.01186 -0.01625 0.000001000.00000 56 D10 -0.00043 0.01178 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01142 -0.00447 0.000001000.00000 59 D13 -0.01186 0.01625 0.000001000.00000 60 D14 -0.01142 0.00447 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05411 0.00826 0.000001000.00000 63 D17 -0.01407 -0.07952 0.000001000.00000 64 D18 0.16552 0.10412 0.000001000.00000 65 D19 0.05232 0.04013 0.000001000.00000 66 D20 -0.01586 -0.04765 0.000001000.00000 67 D21 0.16373 0.13600 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01209 0.00893 0.000001000.00000 70 D24 0.00061 0.00305 0.000001000.00000 71 D25 -0.00061 -0.00305 0.000001000.00000 72 D26 0.01148 0.00588 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01209 -0.00893 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01148 -0.00588 0.000001000.00000 77 D31 -0.05411 -0.00826 0.000001000.00000 78 D32 -0.05232 -0.04013 0.000001000.00000 79 D33 -0.16552 -0.10412 0.000001000.00000 80 D34 -0.16373 -0.13600 0.000001000.00000 81 D35 0.01407 0.07952 0.000001000.00000 82 D36 0.01586 0.04765 0.000001000.00000 83 D37 -0.05518 -0.08873 0.000001000.00000 84 D38 0.01313 0.00557 0.000001000.00000 85 D39 -0.16619 -0.10536 0.000001000.00000 86 D40 -0.05285 -0.05687 0.000001000.00000 87 D41 0.01546 0.03743 0.000001000.00000 88 D42 -0.16386 -0.07350 0.000001000.00000 RFO step: Lambda0=4.233864323D-06 Lambda=-1.57156773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01534791 RMS(Int)= 0.00028570 Iteration 2 RMS(Cart)= 0.00032316 RMS(Int)= 0.00017170 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017170 ClnCor: largest displacement from symmetrization is 2.62D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00051 0.00000 0.00035 0.00035 2.61299 R2 4.00981 0.00032 0.00000 0.05803 0.05803 4.06784 R3 2.03064 -0.00007 0.00000 -0.00133 -0.00133 2.02931 R4 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 R5 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61695 R6 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R7 4.01575 0.00116 0.00000 0.03072 0.03072 4.04647 R8 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R9 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R10 2.61199 -0.00039 0.00000 0.00496 0.00496 2.61695 R11 2.02977 0.00001 0.00000 -0.00010 -0.00010 2.02967 R12 2.03038 -0.00006 0.00000 -0.00043 -0.00043 2.02995 R13 2.61263 0.00051 0.00000 0.00035 0.00035 2.61299 R14 2.03451 -0.00019 0.00000 -0.00088 -0.00088 2.03363 R15 2.03064 -0.00007 0.00000 -0.00133 -0.00133 2.02931 R16 2.02987 0.00002 0.00000 -0.00018 -0.00018 2.02969 A1 1.81082 -0.00013 0.00000 -0.01927 -0.01939 1.79143 A2 2.07225 0.00001 0.00000 0.01067 0.01022 2.08247 A3 2.08438 0.00010 0.00000 0.00814 0.00746 2.09185 A4 1.60495 -0.00019 0.00000 -0.01176 -0.01160 1.59335 A5 1.76587 0.00003 0.00000 -0.02366 -0.02357 1.74230 A6 1.99819 0.00003 0.00000 0.01054 0.01000 2.00819 A7 2.11891 0.00055 0.00000 0.00244 0.00236 2.12127 A8 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04987 A9 2.05025 -0.00026 0.00000 0.00034 0.00036 2.05062 A10 1.80971 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A11 2.07310 -0.00002 0.00000 -0.00256 -0.00271 2.07039 A12 2.08585 0.00010 0.00000 0.01045 0.01031 2.09616 A13 1.59961 -0.00006 0.00000 -0.00525 -0.00527 1.59434 A14 1.76531 0.00009 0.00000 -0.00892 -0.00879 1.75652 A15 1.99947 0.00001 0.00000 0.00696 0.00685 2.00632 A16 1.80971 -0.00021 0.00000 -0.01432 -0.01444 1.79528 A17 1.76531 0.00009 0.00000 -0.00892 -0.00879 1.75652 A18 1.59961 -0.00006 0.00000 -0.00525 -0.00527 1.59434 A19 2.08585 0.00010 0.00000 0.01045 0.01031 2.09616 A20 2.07310 -0.00002 0.00000 -0.00256 -0.00271 2.07039 A21 1.99947 0.00001 0.00000 0.00696 0.00685 2.00632 A22 2.11891 0.00055 0.00000 0.00244 0.00236 2.12127 A23 2.05025 -0.00026 0.00000 0.00034 0.00036 2.05062 A24 2.04997 -0.00023 0.00000 -0.00012 -0.00010 2.04987 A25 1.81082 -0.00013 0.00000 -0.01927 -0.01939 1.79143 A26 1.60495 -0.00019 0.00000 -0.01176 -0.01160 1.59335 A27 1.76587 0.00003 0.00000 -0.02366 -0.02357 1.74230 A28 2.07225 0.00001 0.00000 0.01067 0.01022 2.08247 A29 2.08438 0.00010 0.00000 0.00814 0.00746 2.09185 A30 1.99819 0.00003 0.00000 0.01054 0.01000 2.00819 D1 1.12091 0.00006 0.00000 0.03259 0.03255 1.15346 D2 -1.63424 -0.00008 0.00000 0.02483 0.02482 -1.60942 D3 -0.62503 0.00035 0.00000 0.05449 0.05465 -0.57039 D4 2.90300 0.00022 0.00000 0.04672 0.04691 2.94991 D5 3.06767 0.00006 0.00000 -0.00650 -0.00670 3.06098 D6 0.31252 -0.00008 0.00000 -0.01426 -0.01443 0.29809 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09849 0.00007 0.00000 -0.00407 -0.00400 -2.10249 D9 2.16995 0.00008 0.00000 -0.00902 -0.00886 2.16108 D10 2.09849 -0.00007 0.00000 0.00407 0.00400 2.10249 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01475 0.00001 0.00000 -0.00495 -0.00487 -2.01961 D13 -2.16995 -0.00008 0.00000 0.00902 0.00886 -2.16108 D14 2.01475 -0.00001 0.00000 0.00495 0.00487 2.01961 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12035 -0.00002 0.00000 -0.03509 -0.03508 -1.15543 D17 0.61886 -0.00022 0.00000 -0.05078 -0.05078 0.56808 D18 -3.06634 -0.00003 0.00000 -0.01895 -0.01884 -3.08518 D19 1.63474 0.00012 0.00000 -0.02742 -0.02745 1.60730 D20 -2.90923 -0.00008 0.00000 -0.04311 -0.04314 -2.95237 D21 -0.31124 0.00011 0.00000 -0.01128 -0.01121 -0.32245 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17087 -0.00006 0.00000 -0.00192 -0.00197 -2.17285 D24 2.09757 -0.00008 0.00000 -0.00674 -0.00674 2.09083 D25 -2.09757 0.00008 0.00000 0.00674 0.00674 -2.09083 D26 2.01474 0.00001 0.00000 0.00482 0.00477 2.01951 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17087 0.00006 0.00000 0.00192 0.00197 2.17285 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01474 -0.00001 0.00000 -0.00482 -0.00477 -2.01951 D31 1.12035 0.00002 0.00000 0.03509 0.03508 1.15543 D32 -1.63474 -0.00012 0.00000 0.02742 0.02745 -1.60730 D33 3.06634 0.00003 0.00000 0.01895 0.01884 3.08518 D34 0.31124 -0.00011 0.00000 0.01128 0.01121 0.32245 D35 -0.61886 0.00022 0.00000 0.05078 0.05078 -0.56808 D36 2.90923 0.00008 0.00000 0.04311 0.04314 2.95237 D37 -1.12091 -0.00006 0.00000 -0.03259 -0.03255 -1.15346 D38 0.62503 -0.00035 0.00000 -0.05449 -0.05465 0.57039 D39 -3.06767 -0.00006 0.00000 0.00650 0.00670 -3.06098 D40 1.63424 0.00008 0.00000 -0.02483 -0.02482 1.60942 D41 -2.90300 -0.00022 0.00000 -0.04672 -0.04691 -2.94991 D42 -0.31252 0.00008 0.00000 0.01426 0.01443 -0.29809 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.073383 0.001800 NO RMS Displacement 0.015344 0.001200 NO Predicted change in Energy=-8.144783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875208 -2.245410 1.392089 2 6 0 -0.549924 -0.952086 1.757408 3 6 0 -0.649600 0.100186 0.862674 4 6 0 0.850634 -0.367267 -0.591955 5 6 0 1.382258 -1.554129 -0.116038 6 6 0 0.632951 -2.715332 -0.070223 7 1 0 -1.656825 -2.408122 0.673907 8 1 0 -0.717649 -3.051992 2.083619 9 1 0 0.103352 -0.824914 2.603077 10 1 0 -1.420341 0.068772 0.115092 11 1 0 -0.341827 1.086802 1.155000 12 1 0 1.436319 0.532756 -0.569092 13 1 0 0.115330 -0.409723 -1.373896 14 1 0 2.238076 -1.490066 0.533246 15 1 0 -0.114730 -2.888619 -0.821310 16 1 0 1.047360 -3.601946 0.372264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382734 0.000000 3 C 2.415160 1.384832 0.000000 4 C 3.231467 2.796977 2.141299 0.000000 5 C 2.801511 2.757822 2.796977 1.384832 0.000000 6 C 2.152610 2.801511 3.231467 2.415160 1.382734 7 H 1.073866 2.125852 2.709565 3.472009 3.254127 8 H 1.074064 2.131701 3.381059 4.101945 3.389940 9 H 2.107577 1.076150 2.109917 3.313019 3.092077 10 H 2.698764 2.120608 1.074201 2.418134 3.246811 11 H 3.382949 2.136180 1.074053 2.566735 3.400370 12 H 4.111884 3.400370 2.566735 1.074053 2.136180 13 H 3.464330 3.246811 2.418134 1.074201 2.120608 14 H 3.316729 3.092077 3.313019 2.109917 1.076150 15 H 2.427176 3.254127 3.472009 2.709565 2.125852 16 H 2.564468 3.389940 4.101945 3.381059 2.131701 6 7 8 9 10 6 C 0.000000 7 H 2.427176 0.000000 8 H 2.564468 1.812156 0.000000 9 H 3.316729 3.053927 2.429765 0.000000 10 H 3.464330 2.550138 3.756067 3.051292 0.000000 11 H 4.111884 3.764993 4.258309 2.439215 1.811349 12 H 3.382949 4.445374 4.952461 3.699017 2.973868 13 H 2.698764 3.365654 4.430558 3.998605 2.191877 14 H 2.107577 4.004106 3.685048 3.046912 3.998605 15 H 1.073866 2.201047 2.971333 4.004106 3.365654 16 H 1.074064 2.971333 2.519214 3.685048 4.430558 11 12 13 14 15 11 H 0.000000 12 H 2.537964 0.000000 13 H 2.973868 1.811349 0.000000 14 H 3.699017 2.439215 3.051292 0.000000 15 H 4.445374 3.764993 2.550138 3.053927 0.000000 16 H 4.952461 4.258309 3.756067 2.429765 1.812156 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181631 1.207033 1.076305 2 6 0 -0.421127 -0.000056 1.378911 3 6 0 0.181631 -1.208120 1.070649 4 6 0 0.181631 -1.208120 -1.070649 5 6 0 -0.421127 -0.000056 -1.378911 6 6 0 0.181631 1.207033 -1.076305 7 1 0 1.252700 1.280587 1.100524 8 1 0 -0.341816 2.126826 1.259607 9 1 0 -1.487526 0.000446 1.523456 10 1 0 1.253775 -1.269546 1.095938 11 1 0 -0.329940 -2.131456 1.268982 12 1 0 -0.329940 -2.131456 -1.268982 13 1 0 1.253775 -1.269546 -1.095938 14 1 0 -1.487526 0.000446 -1.523456 15 1 0 1.252700 1.280587 -1.100524 16 1 0 -0.341816 2.126826 -1.259607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161295 3.7711544 2.3866129 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7990387670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973976 0.000000 0.000000 -0.226651 Ang= -26.20 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602540005 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002705299 0.003261554 0.001530323 2 6 -0.003478493 -0.001247057 -0.002069374 3 6 0.002327216 -0.002915930 -0.000360569 4 6 -0.001192681 -0.001819176 0.003052327 5 6 -0.002414825 -0.001578482 -0.003100708 6 6 0.002503810 0.003324336 0.001725688 7 1 -0.000505678 0.000386136 0.000511207 8 1 -0.000906445 0.000542253 0.000269919 9 1 -0.000885227 0.000237032 0.000632191 10 1 -0.000777444 0.000766334 0.000744385 11 1 -0.000260124 -0.000475419 0.000468679 12 1 0.000295951 -0.000648685 -0.000070492 13 1 0.000928789 0.000234694 -0.000909981 14 1 0.000658113 -0.000243852 -0.000864234 15 1 0.000595493 0.000043025 -0.000556490 16 1 0.000406248 0.000133235 -0.001002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478493 RMS 0.001549698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004313348 RMS 0.000929463 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17595 0.00603 0.01408 0.01447 0.01764 Eigenvalues --- 0.02069 0.04121 0.04711 0.05299 0.06276 Eigenvalues --- 0.06420 0.06482 0.06611 0.06695 0.07029 Eigenvalues --- 0.07916 0.08035 0.08150 0.08261 0.08666 Eigenvalues --- 0.09491 0.09877 0.14882 0.14944 0.14995 Eigenvalues --- 0.15759 0.19170 0.26130 0.36024 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36093 Eigenvalues --- 0.36222 0.36367 0.37528 0.39316 0.39859 Eigenvalues --- 0.41551 0.475661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.67186 -0.47924 -0.18606 -0.18606 0.16794 R13 D34 D21 D33 D18 1 0.16794 -0.13702 0.13702 -0.10669 0.10669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.16794 -0.00181 -0.17595 2 R2 -0.58107 -0.47924 0.00000 0.00603 3 R3 0.00342 -0.00064 -0.00111 0.01408 4 R4 0.00412 -0.00265 0.00000 0.01447 5 R5 -0.06491 -0.18606 -0.00185 0.01764 6 R6 -0.00001 0.02222 0.00000 0.02069 7 R7 0.57692 0.67186 0.00000 0.04121 8 R8 -0.00351 -0.00317 -0.00030 0.04711 9 R9 -0.00422 -0.00523 0.00000 0.05299 10 R10 -0.06491 -0.18606 0.00000 0.06276 11 R11 -0.00422 -0.00523 0.00000 0.06420 12 R12 -0.00351 -0.00317 0.00007 0.06482 13 R13 0.06444 0.16794 0.00000 0.06611 14 R14 -0.00001 0.02222 0.00096 0.06695 15 R15 0.00342 -0.00064 -0.00139 0.07029 16 R16 0.00412 -0.00265 0.00000 0.07916 17 A1 0.10946 0.09794 -0.00017 0.08035 18 A2 -0.01857 -0.00893 -0.00080 0.08150 19 A3 -0.04253 -0.04387 0.00000 0.08261 20 A4 0.00716 0.03793 0.00000 0.08666 21 A5 0.04543 -0.02376 0.00057 0.09491 22 A6 -0.01667 -0.00006 0.00077 0.09877 23 A7 -0.00038 -0.03994 0.00206 0.14882 24 A8 -0.01023 0.02332 0.00000 0.14944 25 A9 0.01005 0.02498 0.00179 0.14995 26 A10 -0.10636 -0.09708 0.00000 0.15759 27 A11 0.01949 0.02559 0.00000 0.19170 28 A12 0.04457 0.04062 0.00090 0.26130 29 A13 -0.01115 -0.04621 0.00000 0.36024 30 A14 -0.04560 -0.02168 0.00000 0.36030 31 A15 0.01762 0.01553 0.00000 0.36030 32 A16 -0.10636 -0.09708 -0.00001 0.36056 33 A17 -0.04560 -0.02168 0.00000 0.36059 34 A18 -0.01115 -0.04621 0.00000 0.36059 35 A19 0.04457 0.04062 -0.00053 0.36093 36 A20 0.01949 0.02559 -0.00022 0.36222 37 A21 0.01762 0.01553 0.00000 0.36367 38 A22 -0.00038 -0.03994 -0.00025 0.37528 39 A23 0.01005 0.02498 0.00000 0.39316 40 A24 -0.01023 0.02332 0.00041 0.39859 41 A25 0.10946 0.09794 0.00000 0.41551 42 A26 0.00716 0.03793 -0.00740 0.47566 43 A27 0.04543 -0.02376 0.000001000.00000 44 A28 -0.01857 -0.00893 0.000001000.00000 45 A29 -0.04253 -0.04387 0.000001000.00000 46 A30 -0.01667 -0.00006 0.000001000.00000 47 D1 0.05222 0.06967 0.000001000.00000 48 D2 0.05178 0.03899 0.000001000.00000 49 D3 -0.01645 -0.03167 0.000001000.00000 50 D4 -0.01689 -0.06234 0.000001000.00000 51 D5 0.16477 0.08837 0.000001000.00000 52 D6 0.16433 0.05770 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00001 -0.01660 0.000001000.00000 55 D9 0.01062 -0.02167 0.000001000.00000 56 D10 0.00001 0.01660 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01063 -0.00507 0.000001000.00000 59 D13 -0.01062 0.02167 0.000001000.00000 60 D14 -0.01063 0.00507 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05823 0.03003 0.000001000.00000 63 D17 -0.01129 -0.07355 0.000001000.00000 64 D18 0.16939 0.10669 0.000001000.00000 65 D19 0.05447 0.06036 0.000001000.00000 66 D20 -0.01504 -0.04322 0.000001000.00000 67 D21 0.16563 0.13702 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01063 0.00167 0.000001000.00000 70 D24 0.00035 -0.00155 0.000001000.00000 71 D25 -0.00035 0.00155 0.000001000.00000 72 D26 0.01028 0.00322 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01063 -0.00167 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01028 -0.00322 0.000001000.00000 77 D31 -0.05823 -0.03003 0.000001000.00000 78 D32 -0.05447 -0.06036 0.000001000.00000 79 D33 -0.16939 -0.10669 0.000001000.00000 80 D34 -0.16563 -0.13702 0.000001000.00000 81 D35 0.01129 0.07355 0.000001000.00000 82 D36 0.01504 0.04322 0.000001000.00000 83 D37 -0.05222 -0.06967 0.000001000.00000 84 D38 0.01645 0.03167 0.000001000.00000 85 D39 -0.16477 -0.08837 0.000001000.00000 86 D40 -0.05178 -0.03899 0.000001000.00000 87 D41 0.01689 0.06234 0.000001000.00000 88 D42 -0.16433 -0.05770 0.000001000.00000 RFO step: Lambda0=1.860696953D-05 Lambda=-5.01820315D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01293900 RMS(Int)= 0.00015707 Iteration 2 RMS(Cart)= 0.00017462 RMS(Int)= 0.00007354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007354 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61299 -0.00431 0.00000 -0.00333 -0.00332 2.60966 R2 4.06784 0.00238 0.00000 -0.02590 -0.02590 4.04194 R3 2.02931 -0.00003 0.00000 0.00076 0.00076 2.03007 R4 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 R5 2.61695 -0.00260 0.00000 -0.00626 -0.00626 2.61070 R6 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R7 4.04647 0.00016 0.00000 -0.01077 -0.01077 4.03570 R8 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R9 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R10 2.61695 -0.00260 0.00000 -0.00626 -0.00626 2.61070 R11 2.02967 -0.00038 0.00000 -0.00031 -0.00031 2.02936 R12 2.02995 0.00002 0.00000 0.00041 0.00041 2.03035 R13 2.61299 -0.00431 0.00000 -0.00333 -0.00332 2.60966 R14 2.03363 -0.00001 0.00000 0.00074 0.00074 2.03437 R15 2.02931 -0.00003 0.00000 0.00076 0.00076 2.03007 R16 2.02969 -0.00037 0.00000 -0.00021 -0.00021 2.02948 A1 1.79143 0.00034 0.00000 0.01229 0.01222 1.80365 A2 2.08247 -0.00038 0.00000 -0.00592 -0.00610 2.07637 A3 2.09185 -0.00021 0.00000 -0.00534 -0.00561 2.08624 A4 1.59335 -0.00016 0.00000 0.00736 0.00743 1.60078 A5 1.74230 0.00096 0.00000 0.01514 0.01519 1.75749 A6 2.00819 0.00004 0.00000 -0.00530 -0.00553 2.00266 A7 2.12127 -0.00018 0.00000 0.00004 0.00000 2.12127 A8 2.04987 -0.00001 0.00000 0.00019 0.00021 2.05007 A9 2.05062 0.00009 0.00000 0.00064 0.00066 2.05128 A10 1.79528 0.00063 0.00000 0.00958 0.00951 1.80478 A11 2.07039 0.00012 0.00000 0.00246 0.00239 2.07278 A12 2.09616 -0.00064 0.00000 -0.00814 -0.00823 2.08793 A13 1.59434 0.00002 0.00000 0.00198 0.00198 1.59632 A14 1.75652 0.00051 0.00000 0.00936 0.00944 1.76596 A15 2.00632 -0.00004 0.00000 -0.00460 -0.00466 2.00165 A16 1.79528 0.00063 0.00000 0.00958 0.00951 1.80478 A17 1.75652 0.00051 0.00000 0.00936 0.00944 1.76596 A18 1.59434 0.00002 0.00000 0.00198 0.00198 1.59632 A19 2.09616 -0.00064 0.00000 -0.00814 -0.00823 2.08793 A20 2.07039 0.00012 0.00000 0.00246 0.00239 2.07278 A21 2.00632 -0.00004 0.00000 -0.00460 -0.00466 2.00165 A22 2.12127 -0.00018 0.00000 0.00004 0.00000 2.12127 A23 2.05062 0.00009 0.00000 0.00064 0.00066 2.05128 A24 2.04987 -0.00001 0.00000 0.00019 0.00021 2.05007 A25 1.79143 0.00034 0.00000 0.01229 0.01222 1.80365 A26 1.59335 -0.00016 0.00000 0.00736 0.00743 1.60078 A27 1.74230 0.00096 0.00000 0.01514 0.01519 1.75749 A28 2.08247 -0.00038 0.00000 -0.00592 -0.00610 2.07637 A29 2.09185 -0.00021 0.00000 -0.00534 -0.00561 2.08624 A30 2.00819 0.00004 0.00000 -0.00530 -0.00553 2.00266 D1 1.15346 -0.00098 0.00000 -0.02177 -0.02179 1.13168 D2 -1.60942 -0.00072 0.00000 -0.02451 -0.02451 -1.63393 D3 -0.57039 -0.00088 0.00000 -0.03608 -0.03601 -0.60640 D4 2.94991 -0.00062 0.00000 -0.03882 -0.03873 2.91118 D5 3.06098 0.00035 0.00000 0.00300 0.00290 3.06388 D6 0.29809 0.00061 0.00000 0.00026 0.00018 0.29827 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10249 0.00038 0.00000 0.00218 0.00221 -2.10027 D9 2.16108 0.00027 0.00000 0.00445 0.00452 2.16560 D10 2.10249 -0.00038 0.00000 -0.00218 -0.00221 2.10027 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01961 -0.00011 0.00000 0.00227 0.00230 -2.01731 D13 -2.16108 -0.00027 0.00000 -0.00445 -0.00452 -2.16560 D14 2.01961 0.00011 0.00000 -0.00227 -0.00230 2.01731 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.15543 0.00083 0.00000 0.02318 0.02318 -1.13225 D17 0.56808 0.00127 0.00000 0.03192 0.03192 0.60000 D18 -3.08518 0.00004 0.00000 0.00853 0.00859 -3.07659 D19 1.60730 0.00055 0.00000 0.02583 0.02581 1.63311 D20 -2.95237 0.00098 0.00000 0.03457 0.03455 -2.91783 D21 -0.32245 -0.00024 0.00000 0.01118 0.01122 -0.31123 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17285 0.00025 0.00000 0.00143 0.00139 -2.17146 D24 2.09083 0.00023 0.00000 0.00461 0.00459 2.09542 D25 -2.09083 -0.00023 0.00000 -0.00461 -0.00459 -2.09542 D26 2.01951 0.00002 0.00000 -0.00318 -0.00321 2.01630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17285 -0.00025 0.00000 -0.00143 -0.00139 2.17146 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01951 -0.00002 0.00000 0.00318 0.00321 -2.01630 D31 1.15543 -0.00083 0.00000 -0.02318 -0.02318 1.13225 D32 -1.60730 -0.00055 0.00000 -0.02583 -0.02581 -1.63311 D33 3.08518 -0.00004 0.00000 -0.00853 -0.00859 3.07659 D34 0.32245 0.00024 0.00000 -0.01118 -0.01122 0.31123 D35 -0.56808 -0.00127 0.00000 -0.03192 -0.03192 -0.60000 D36 2.95237 -0.00098 0.00000 -0.03457 -0.03455 2.91783 D37 -1.15346 0.00098 0.00000 0.02177 0.02179 -1.13168 D38 0.57039 0.00088 0.00000 0.03608 0.03601 0.60640 D39 -3.06098 -0.00035 0.00000 -0.00300 -0.00290 -3.06388 D40 1.60942 0.00072 0.00000 0.02451 0.02451 1.63393 D41 -2.94991 0.00062 0.00000 0.03882 0.03873 -2.91118 D42 -0.29809 -0.00061 0.00000 -0.00026 -0.00018 -0.29827 Item Value Threshold Converged? Maximum Force 0.004313 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.063981 0.001800 NO RMS Displacement 0.012940 0.001200 NO Predicted change in Energy=-2.461950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867922 -2.245274 1.389472 2 6 0 -0.561048 -0.950523 1.758982 3 6 0 -0.647257 0.096678 0.862022 4 6 0 0.848983 -0.369531 -0.588734 5 6 0 1.384031 -1.556584 -0.126969 6 6 0 0.630635 -2.712204 -0.063530 7 1 0 -1.655453 -2.410423 0.677735 8 1 0 -0.721217 -3.044934 2.091181 9 1 0 0.069495 -0.816542 2.621193 10 1 0 -1.418367 0.074658 0.114175 11 1 0 -0.344102 1.081390 1.164804 12 1 0 1.443955 0.524255 -0.568898 13 1 0 0.116294 -0.403523 -1.373833 14 1 0 2.257263 -1.498222 0.499931 15 1 0 -0.111765 -2.891416 -0.819027 16 1 0 1.056652 -3.598895 0.367357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380974 0.000000 3 C 2.410733 1.381520 0.000000 4 C 3.221719 2.799555 2.135598 0.000000 5 C 2.800925 2.776230 2.799555 1.381520 0.000000 6 C 2.138905 2.800925 3.221719 2.410733 1.380974 7 H 1.074267 2.120879 2.708501 3.470070 3.258076 8 H 1.073953 2.126633 3.374319 4.099422 3.401095 9 H 2.106457 1.076542 2.107697 3.333325 3.134974 10 H 2.703970 2.119288 1.074417 2.415008 3.251544 11 H 3.375138 2.128094 1.073889 2.569732 3.407936 12 H 4.104909 3.407936 2.569732 1.073889 2.128094 13 H 3.463609 3.251544 2.415008 1.074417 2.119288 14 H 3.334090 3.134974 3.333325 2.107697 1.076542 15 H 2.422137 3.258076 3.470070 2.708501 2.120879 16 H 2.565345 3.401095 4.099422 3.374319 2.126633 6 7 8 9 10 6 C 0.000000 7 H 2.422137 0.000000 8 H 2.565345 1.809208 0.000000 9 H 3.334090 3.048432 2.423194 0.000000 10 H 3.463609 2.559187 3.758514 3.048460 0.000000 11 H 4.104909 3.761601 4.245815 2.427814 1.808695 12 H 3.375138 4.446657 4.950061 3.723380 2.976846 13 H 2.703970 3.372784 4.436757 4.016592 2.190436 14 H 2.106457 4.021576 3.714262 3.122623 4.016592 15 H 1.074267 2.203321 2.977300 4.021576 3.372784 16 H 1.073953 2.977300 2.537570 3.714262 4.436757 11 12 13 14 15 11 H 0.000000 12 H 2.552111 0.000000 13 H 2.976846 1.808695 0.000000 14 H 3.723380 2.427814 3.048460 0.000000 15 H 4.446657 3.761601 2.559187 3.048432 0.000000 16 H 4.950061 4.245815 3.758514 2.423194 1.809208 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178998 1.205150 1.069452 2 6 0 -0.415024 -0.000122 1.388115 3 6 0 0.178998 -1.205582 1.067799 4 6 0 0.178998 -1.205582 -1.067799 5 6 0 -0.415024 -0.000122 -1.388115 6 6 0 0.178998 1.205150 -1.069452 7 1 0 1.250033 1.281929 1.101661 8 1 0 -0.343595 2.121959 1.268785 9 1 0 -1.477543 0.000530 1.561311 10 1 0 1.250671 -1.277249 1.095218 11 1 0 -0.337394 -2.123845 1.276055 12 1 0 -0.337394 -2.123845 -1.276055 13 1 0 1.250671 -1.277249 -1.095218 14 1 0 -1.477543 0.000530 -1.561311 15 1 0 1.250033 1.281929 -1.101661 16 1 0 -0.343595 2.121959 -1.268785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388706 3.7658660 2.3853077 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9568547956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000282 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602786609 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181526 -0.000323354 0.000790540 2 6 -0.000257702 -0.000247915 -0.000064985 3 6 -0.000035704 0.000437137 -0.000144902 4 6 -0.000004865 0.000427528 -0.000174803 5 6 -0.000142402 -0.000283841 -0.000176780 6 6 0.000656911 -0.000471477 0.000329607 7 1 0.000256194 0.000022600 -0.000239042 8 1 -0.000420311 -0.000058576 0.000049635 9 1 -0.000120909 0.000081609 -0.000132044 10 1 -0.000014771 0.000119442 0.000129608 11 1 0.000102120 0.000065509 -0.000088665 12 1 -0.000062495 0.000116801 0.000070946 13 1 0.000159639 0.000065098 -0.000039500 14 1 -0.000102936 0.000076009 -0.000149470 15 1 -0.000215949 0.000169714 0.000218748 16 1 0.000021651 -0.000196286 -0.000378892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790540 RMS 0.000250528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537625 RMS 0.000178710 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17163 0.00600 0.01425 0.01534 0.01689 Eigenvalues --- 0.02065 0.04147 0.04672 0.05328 0.06282 Eigenvalues --- 0.06468 0.06505 0.06650 0.06723 0.07196 Eigenvalues --- 0.07883 0.08033 0.08278 0.08366 0.08688 Eigenvalues --- 0.09582 0.09928 0.14540 0.14956 0.14958 Eigenvalues --- 0.15916 0.19249 0.25844 0.36025 0.36030 Eigenvalues --- 0.36030 0.36057 0.36059 0.36059 0.36091 Eigenvalues --- 0.36236 0.36367 0.37470 0.39339 0.39872 Eigenvalues --- 0.41572 0.481641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.65577 -0.49801 -0.18143 -0.18143 0.17135 R13 D21 D34 D33 D18 1 0.17135 0.13618 -0.13618 -0.11187 0.11187 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.17135 -0.00039 -0.17163 2 R2 -0.58022 -0.49801 0.00000 0.00600 3 R3 0.00345 -0.00072 0.00000 0.01425 4 R4 0.00415 -0.00237 -0.00021 0.01534 5 R5 -0.06468 -0.18143 -0.00005 0.01689 6 R6 0.00000 0.02204 0.00000 0.02065 7 R7 0.57851 0.65577 0.00000 0.04147 8 R8 -0.00348 -0.00419 0.00006 0.04672 9 R9 -0.00419 -0.00489 0.00000 0.05328 10 R10 -0.06468 -0.18143 0.00000 0.06282 11 R11 -0.00419 -0.00489 0.00000 0.06468 12 R12 -0.00348 -0.00419 0.00014 0.06505 13 R13 0.06447 0.17135 0.00000 0.06650 14 R14 0.00000 0.02204 0.00008 0.06723 15 R15 0.00345 -0.00072 -0.00011 0.07196 16 R16 0.00415 -0.00237 0.00000 0.07883 17 A1 0.10885 0.09745 -0.00014 0.08033 18 A2 -0.02073 -0.01504 0.00000 0.08278 19 A3 -0.04544 -0.04109 -0.00040 0.08366 20 A4 0.00825 0.03794 0.00000 0.08688 21 A5 0.04621 -0.01787 0.00002 0.09582 22 A6 -0.01830 -0.00381 0.00005 0.09928 23 A7 -0.00017 -0.04221 0.00063 0.14540 24 A8 -0.00996 0.02444 -0.00009 0.14956 25 A9 0.00991 0.02397 0.00000 0.14958 26 A10 -0.10754 -0.09759 0.00000 0.15916 27 A11 0.02069 0.02576 0.00000 0.19249 28 A12 0.04633 0.04409 0.00103 0.25844 29 A13 -0.00981 -0.03686 -0.00003 0.36025 30 A14 -0.04614 -0.03070 0.00000 0.36030 31 A15 0.01849 0.01575 0.00000 0.36030 32 A16 -0.10754 -0.09759 -0.00006 0.36057 33 A17 -0.04614 -0.03070 0.00000 0.36059 34 A18 -0.00981 -0.03686 0.00000 0.36059 35 A19 0.04633 0.04409 0.00004 0.36091 36 A20 0.02069 0.02576 -0.00006 0.36236 37 A21 0.01849 0.01575 0.00000 0.36367 38 A22 -0.00017 -0.04221 -0.00051 0.37470 39 A23 0.00991 0.02397 0.00000 0.39339 40 A24 -0.00996 0.02444 0.00021 0.39872 41 A25 0.10885 0.09745 0.00000 0.41572 42 A26 0.00825 0.03794 0.00078 0.48164 43 A27 0.04621 -0.01787 0.000001000.00000 44 A28 -0.02073 -0.01504 0.000001000.00000 45 A29 -0.04544 -0.04109 0.000001000.00000 46 A30 -0.01830 -0.00381 0.000001000.00000 47 D1 0.05353 0.07277 0.000001000.00000 48 D2 0.05215 0.04856 0.000001000.00000 49 D3 -0.01484 -0.02599 0.000001000.00000 50 D4 -0.01622 -0.05020 0.000001000.00000 51 D5 0.16530 0.09914 0.000001000.00000 52 D6 0.16392 0.07493 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00030 -0.01232 0.000001000.00000 55 D9 0.01150 -0.01469 0.000001000.00000 56 D10 -0.00030 0.01232 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01120 -0.00237 0.000001000.00000 59 D13 -0.01150 0.01469 0.000001000.00000 60 D14 -0.01120 0.00237 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05608 0.02599 0.000001000.00000 63 D17 -0.01271 -0.06733 0.000001000.00000 64 D18 0.16714 0.11187 0.000001000.00000 65 D19 0.05338 0.05030 0.000001000.00000 66 D20 -0.01541 -0.04302 0.000001000.00000 67 D21 0.16443 0.13618 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01175 0.00368 0.000001000.00000 70 D24 0.00070 -0.00021 0.000001000.00000 71 D25 -0.00070 0.00021 0.000001000.00000 72 D26 0.01106 0.00388 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01175 -0.00368 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01106 -0.00388 0.000001000.00000 77 D31 -0.05608 -0.02599 0.000001000.00000 78 D32 -0.05338 -0.05030 0.000001000.00000 79 D33 -0.16714 -0.11187 0.000001000.00000 80 D34 -0.16443 -0.13618 0.000001000.00000 81 D35 0.01271 0.06733 0.000001000.00000 82 D36 0.01541 0.04302 0.000001000.00000 83 D37 -0.05353 -0.07277 0.000001000.00000 84 D38 0.01484 0.02599 0.000001000.00000 85 D39 -0.16530 -0.09914 0.000001000.00000 86 D40 -0.05215 -0.04856 0.000001000.00000 87 D41 0.01622 0.05020 0.000001000.00000 88 D42 -0.16392 -0.07493 0.000001000.00000 RFO step: Lambda0=8.941201690D-07 Lambda=-1.49064599D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231671 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 ClnCor: largest displacement from symmetrization is 3.41D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60966 0.00027 0.00000 0.00164 0.00164 2.61130 R2 4.04194 0.00043 0.00000 -0.00248 -0.00248 4.03947 R3 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R4 2.02948 0.00002 0.00000 0.00012 0.00012 2.02959 R5 2.61070 0.00054 0.00000 0.00098 0.00098 2.61167 R6 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R7 4.03570 0.00001 0.00000 -0.00044 -0.00045 4.03525 R8 2.03035 -0.00008 0.00000 -0.00015 -0.00015 2.03021 R9 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R10 2.61070 0.00054 0.00000 0.00098 0.00098 2.61167 R11 2.02936 0.00006 0.00000 0.00024 0.00024 2.02959 R12 2.03035 -0.00008 0.00000 -0.00015 -0.00015 2.03021 R13 2.60966 0.00027 0.00000 0.00164 0.00164 2.61130 R14 2.03437 -0.00017 0.00000 -0.00009 -0.00009 2.03428 R15 2.03007 -0.00003 0.00000 0.00009 0.00009 2.03016 R16 2.02948 0.00002 0.00000 0.00012 0.00012 2.02959 A1 1.80365 -0.00007 0.00000 0.00130 0.00130 1.80495 A2 2.07637 -0.00004 0.00000 -0.00066 -0.00066 2.07572 A3 2.08624 0.00010 0.00000 0.00052 0.00052 2.08676 A4 1.60078 -0.00027 0.00000 -0.00202 -0.00202 1.59876 A5 1.75749 0.00029 0.00000 0.00259 0.00259 1.76008 A6 2.00266 -0.00004 0.00000 -0.00095 -0.00094 2.00172 A7 2.12127 0.00048 0.00000 0.00119 0.00119 2.12246 A8 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05001 A9 2.05128 -0.00027 0.00000 -0.00071 -0.00071 2.05057 A10 1.80478 -0.00001 0.00000 0.00096 0.00096 1.80574 A11 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A12 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A13 1.59632 -0.00002 0.00000 -0.00110 -0.00110 1.59522 A14 1.76596 0.00001 0.00000 -0.00034 -0.00034 1.76562 A15 2.00165 -0.00004 0.00000 -0.00054 -0.00055 2.00111 A16 1.80478 -0.00001 0.00000 0.00096 0.00096 1.80574 A17 1.76596 0.00001 0.00000 -0.00034 -0.00034 1.76562 A18 1.59632 -0.00002 0.00000 -0.00110 -0.00110 1.59522 A19 2.08793 0.00004 0.00000 0.00005 0.00005 2.08798 A20 2.07278 0.00001 0.00000 0.00069 0.00069 2.07346 A21 2.00165 -0.00004 0.00000 -0.00054 -0.00055 2.00111 A22 2.12127 0.00048 0.00000 0.00119 0.00119 2.12246 A23 2.05128 -0.00027 0.00000 -0.00071 -0.00071 2.05057 A24 2.05007 -0.00020 0.00000 -0.00006 -0.00006 2.05001 A25 1.80365 -0.00007 0.00000 0.00130 0.00130 1.80495 A26 1.60078 -0.00027 0.00000 -0.00202 -0.00202 1.59876 A27 1.75749 0.00029 0.00000 0.00259 0.00259 1.76008 A28 2.07637 -0.00004 0.00000 -0.00066 -0.00066 2.07572 A29 2.08624 0.00010 0.00000 0.00052 0.00052 2.08676 A30 2.00266 -0.00004 0.00000 -0.00095 -0.00094 2.00172 D1 1.13168 -0.00019 0.00000 -0.00293 -0.00293 1.12875 D2 -1.63393 -0.00016 0.00000 -0.00402 -0.00402 -1.63795 D3 -0.60640 0.00019 0.00000 -0.00109 -0.00109 -0.60749 D4 2.91118 0.00021 0.00000 -0.00218 -0.00218 2.90900 D5 3.06388 0.00017 0.00000 0.00144 0.00144 3.06532 D6 0.29827 0.00019 0.00000 0.00034 0.00034 0.29862 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10027 0.00014 0.00000 0.00105 0.00105 -2.09922 D9 2.16560 0.00021 0.00000 0.00215 0.00215 2.16775 D10 2.10027 -0.00014 0.00000 -0.00105 -0.00105 2.09922 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01731 0.00007 0.00000 0.00110 0.00110 -2.01621 D13 -2.16560 -0.00021 0.00000 -0.00215 -0.00215 -2.16775 D14 2.01731 -0.00007 0.00000 -0.00110 -0.00110 2.01621 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13225 0.00016 0.00000 0.00310 0.00310 -1.12915 D17 0.60000 0.00013 0.00000 0.00260 0.00260 0.60260 D18 -3.07659 0.00013 0.00000 0.00283 0.00283 -3.07376 D19 1.63311 0.00015 0.00000 0.00433 0.00433 1.63744 D20 -2.91783 0.00012 0.00000 0.00382 0.00382 -2.91400 D21 -0.31123 0.00012 0.00000 0.00406 0.00406 -0.30717 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17146 -0.00004 0.00000 -0.00030 -0.00030 -2.17176 D24 2.09542 0.00000 0.00000 0.00056 0.00056 2.09598 D25 -2.09542 0.00000 0.00000 -0.00056 -0.00056 -2.09598 D26 2.01630 -0.00005 0.00000 -0.00086 -0.00086 2.01545 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17146 0.00004 0.00000 0.00030 0.00030 2.17176 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01630 0.00005 0.00000 0.00086 0.00086 -2.01545 D31 1.13225 -0.00016 0.00000 -0.00310 -0.00310 1.12915 D32 -1.63311 -0.00015 0.00000 -0.00433 -0.00433 -1.63744 D33 3.07659 -0.00013 0.00000 -0.00283 -0.00283 3.07376 D34 0.31123 -0.00012 0.00000 -0.00406 -0.00406 0.30717 D35 -0.60000 -0.00013 0.00000 -0.00260 -0.00260 -0.60260 D36 2.91783 -0.00012 0.00000 -0.00382 -0.00382 2.91400 D37 -1.13168 0.00019 0.00000 0.00293 0.00293 -1.12875 D38 0.60640 -0.00019 0.00000 0.00109 0.00109 0.60749 D39 -3.06388 -0.00017 0.00000 -0.00144 -0.00144 -3.06532 D40 1.63393 0.00016 0.00000 0.00402 0.00402 1.63795 D41 -2.91118 -0.00021 0.00000 0.00218 0.00218 -2.90900 D42 -0.29827 -0.00019 0.00000 -0.00034 -0.00034 -0.29862 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.009689 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-7.009137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867038 -2.246595 1.389844 2 6 0 -0.562589 -0.950311 1.759225 3 6 0 -0.647033 0.097368 0.861858 4 6 0 0.849042 -0.368790 -0.588738 5 6 0 1.384299 -1.556936 -0.128480 6 6 0 0.630601 -2.713239 -0.062268 7 1 0 -1.653150 -2.412739 0.676703 8 1 0 -0.722808 -3.045652 2.092847 9 1 0 0.064450 -0.814797 2.623688 10 1 0 -1.417064 0.076624 0.112974 11 1 0 -0.343192 1.081926 1.164900 12 1 0 1.444227 0.524990 -0.568182 13 1 0 0.115776 -0.400989 -1.373269 14 1 0 2.260080 -1.498926 0.494804 15 1 0 -0.113413 -2.892500 -0.816227 16 1 0 1.057989 -3.600525 0.366184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381840 0.000000 3 C 2.412743 1.382038 0.000000 4 C 3.222712 2.800678 2.135363 0.000000 5 C 2.801687 2.778811 2.800678 1.382038 0.000000 6 C 2.137594 2.801687 3.222712 2.412743 1.381840 7 H 1.074312 2.121290 2.710570 3.469875 3.256810 8 H 1.074014 2.127775 3.376336 4.102097 3.404477 9 H 2.107151 1.076494 2.107676 3.336793 3.141210 10 H 2.707447 2.120110 1.074340 2.413717 3.251838 11 H 3.376990 2.128695 1.074015 2.569289 3.408907 12 H 4.105787 3.408907 2.569289 1.074015 2.128695 13 H 3.465109 3.251838 2.413717 1.074340 2.120110 14 H 3.337509 3.141210 3.336793 2.107676 1.076494 15 H 2.419069 3.256810 3.469875 2.710570 2.121290 16 H 2.566463 3.404477 4.102097 3.376336 2.127775 6 7 8 9 10 6 C 0.000000 7 H 2.419069 0.000000 8 H 2.566463 1.808750 0.000000 9 H 3.337509 3.048659 2.424517 0.000000 10 H 3.465109 2.563290 3.761714 3.048475 0.000000 11 H 4.105787 3.763909 4.247598 2.427302 1.808420 12 H 3.376990 4.446766 4.952433 3.726506 2.975229 13 H 2.707447 3.373221 4.439755 4.018649 2.187837 14 H 2.107151 4.022624 3.720715 3.133843 4.018649 15 H 1.074312 2.197680 2.976160 4.022624 3.373221 16 H 1.074014 2.976160 2.541749 3.720715 4.439755 11 12 13 14 15 11 H 0.000000 12 H 2.551199 0.000000 13 H 2.975229 1.808420 0.000000 14 H 3.726506 2.427302 3.048475 0.000000 15 H 4.446766 3.763909 2.563290 3.048659 0.000000 16 H 4.952433 4.247598 3.761714 2.424517 1.808750 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178555 1.206267 1.068797 2 6 0 -0.414129 -0.000140 1.389406 3 6 0 0.178555 -1.206476 1.067681 4 6 0 0.178555 -1.206476 -1.067681 5 6 0 -0.414129 -0.000140 -1.389406 6 6 0 0.178555 1.206267 -1.068797 7 1 0 1.249682 1.283284 1.098840 8 1 0 -0.342996 2.123140 1.270874 9 1 0 -1.475886 0.000124 1.566921 10 1 0 1.250055 -1.280001 1.093919 11 1 0 -0.338742 -2.124453 1.275599 12 1 0 -0.338742 -2.124453 -1.275599 13 1 0 1.250055 -1.280001 -1.093919 14 1 0 -1.475886 0.000124 -1.566921 15 1 0 1.249682 1.283284 -1.098840 16 1 0 -0.342996 2.123140 -1.270874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342389 3.7649486 2.3827804 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8809289409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602794718 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162062 0.000295786 0.000582377 2 6 -0.000287216 -0.000250192 -0.000353405 3 6 -0.000115225 -0.000054072 0.000225658 4 6 0.000196156 -0.000151094 -0.000076258 5 6 -0.000418182 -0.000209385 -0.000226421 6 6 0.000647799 0.000144437 0.000111406 7 1 0.000200392 0.000075755 -0.000147301 8 1 -0.000285442 0.000038673 0.000059428 9 1 0.000009558 0.000006616 -0.000159751 10 1 -0.000044992 0.000032407 0.000113436 11 1 0.000040743 -0.000045226 -0.000010051 12 1 -0.000022658 -0.000025472 0.000051422 13 1 0.000117070 -0.000018089 -0.000043699 14 1 -0.000149867 0.000056290 -0.000005172 15 1 -0.000113381 0.000173523 0.000156933 16 1 0.000063185 -0.000069955 -0.000278601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647799 RMS 0.000203052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460878 RMS 0.000116212 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16805 0.00600 0.01371 0.01423 0.01853 Eigenvalues --- 0.02064 0.04142 0.04999 0.05320 0.06285 Eigenvalues --- 0.06391 0.06466 0.06654 0.06840 0.07188 Eigenvalues --- 0.07870 0.07879 0.08183 0.08286 0.08697 Eigenvalues --- 0.09584 0.09897 0.13361 0.14967 0.14969 Eigenvalues --- 0.15932 0.19265 0.24759 0.36026 0.36030 Eigenvalues --- 0.36030 0.36056 0.36059 0.36059 0.36098 Eigenvalues --- 0.36242 0.36367 0.37238 0.39341 0.39857 Eigenvalues --- 0.41579 0.492901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.66020 -0.49459 -0.18343 -0.18343 0.16709 R13 D34 D21 D33 D18 1 0.16709 -0.12467 0.12467 -0.10581 0.10581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.16709 -0.00016 -0.16805 2 R2 -0.58004 -0.49459 0.00000 0.00600 3 R3 0.00345 -0.00144 0.00020 0.01371 4 R4 0.00416 -0.00267 0.00000 0.01423 5 R5 -0.06462 -0.18343 -0.00011 0.01853 6 R6 0.00000 0.02130 0.00000 0.02064 7 R7 0.57892 0.66020 0.00000 0.04142 8 R8 -0.00348 -0.00476 0.00013 0.04999 9 R9 -0.00418 -0.00546 0.00000 0.05320 10 R10 -0.06462 -0.18343 0.00000 0.06285 11 R11 -0.00418 -0.00546 0.00010 0.06391 12 R12 -0.00348 -0.00476 0.00000 0.06466 13 R13 0.06449 0.16709 0.00000 0.06654 14 R14 0.00000 0.02130 0.00013 0.06840 15 R15 0.00345 -0.00144 -0.00001 0.07188 16 R16 0.00416 -0.00267 -0.00014 0.07870 17 A1 0.10860 0.09334 0.00000 0.07879 18 A2 -0.02072 -0.01518 0.00007 0.08183 19 A3 -0.04578 -0.04126 0.00000 0.08286 20 A4 0.00844 0.04369 0.00000 0.08697 21 A5 0.04626 -0.02159 -0.00002 0.09584 22 A6 -0.01834 -0.00242 0.00008 0.09897 23 A7 -0.00011 -0.04283 0.00044 0.13361 24 A8 -0.00991 0.02329 0.00000 0.14967 25 A9 0.00988 0.02397 0.00001 0.14969 26 A10 -0.10773 -0.10191 0.00000 0.15932 27 A11 0.02064 0.02285 0.00000 0.19265 28 A12 0.04636 0.04532 0.00051 0.24759 29 A13 -0.00947 -0.03008 0.00000 0.36026 30 A14 -0.04620 -0.03143 0.00000 0.36030 31 A15 0.01843 0.01667 0.00000 0.36030 32 A16 -0.10773 -0.10191 -0.00001 0.36056 33 A17 -0.04620 -0.03143 0.00000 0.36059 34 A18 -0.00947 -0.03008 0.00000 0.36059 35 A19 0.04636 0.04532 -0.00004 0.36098 36 A20 0.02064 0.02285 -0.00010 0.36242 37 A21 0.01843 0.01667 0.00000 0.36367 38 A22 -0.00011 -0.04283 -0.00030 0.37238 39 A23 0.00988 0.02397 0.00000 0.39341 40 A24 -0.00991 0.02329 0.00011 0.39857 41 A25 0.10860 0.09334 0.00000 0.41579 42 A26 0.00844 0.04369 -0.00068 0.49290 43 A27 0.04626 -0.02159 0.000001000.00000 44 A28 -0.02072 -0.01518 0.000001000.00000 45 A29 -0.04578 -0.04126 0.000001000.00000 46 A30 -0.01834 -0.00242 0.000001000.00000 47 D1 0.05379 0.08205 0.000001000.00000 48 D2 0.05220 0.06305 0.000001000.00000 49 D3 -0.01451 -0.02091 0.000001000.00000 50 D4 -0.01611 -0.03991 0.000001000.00000 51 D5 0.16554 0.10093 0.000001000.00000 52 D6 0.16395 0.08192 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00048 -0.01298 0.000001000.00000 55 D9 0.01172 -0.01771 0.000001000.00000 56 D10 -0.00048 0.01298 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01124 -0.00474 0.000001000.00000 59 D13 -0.01172 0.01771 0.000001000.00000 60 D14 -0.01124 0.00474 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05548 0.01654 0.000001000.00000 63 D17 -0.01312 -0.07234 0.000001000.00000 64 D18 0.16675 0.10581 0.000001000.00000 65 D19 0.05302 0.03541 0.000001000.00000 66 D20 -0.01558 -0.05348 0.000001000.00000 67 D21 0.16429 0.12467 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01190 0.00443 0.000001000.00000 70 D24 0.00076 -0.00196 0.000001000.00000 71 D25 -0.00076 0.00196 0.000001000.00000 72 D26 0.01115 0.00638 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01190 -0.00443 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01115 -0.00638 0.000001000.00000 77 D31 -0.05548 -0.01654 0.000001000.00000 78 D32 -0.05302 -0.03541 0.000001000.00000 79 D33 -0.16675 -0.10581 0.000001000.00000 80 D34 -0.16429 -0.12467 0.000001000.00000 81 D35 0.01312 0.07234 0.000001000.00000 82 D36 0.01558 0.05348 0.000001000.00000 83 D37 -0.05379 -0.08205 0.000001000.00000 84 D38 0.01451 0.02091 0.000001000.00000 85 D39 -0.16554 -0.10093 0.000001000.00000 86 D40 -0.05220 -0.06305 0.000001000.00000 87 D41 0.01611 0.03991 0.000001000.00000 88 D42 -0.16395 -0.08192 0.000001000.00000 RFO step: Lambda0=1.584946422D-07 Lambda=-8.29858046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181008 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 8.56D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00046 0.00000 -0.00119 -0.00119 2.61011 R2 4.03947 0.00032 0.00000 0.00288 0.00289 4.04235 R3 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R4 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 R5 2.61167 -0.00022 0.00000 -0.00086 -0.00086 2.61081 R6 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R7 4.03525 0.00014 0.00000 0.00289 0.00289 4.03814 R8 2.03021 -0.00005 0.00000 -0.00009 -0.00009 2.03011 R9 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R10 2.61167 -0.00022 0.00000 -0.00086 -0.00086 2.61081 R11 2.02959 -0.00003 0.00000 -0.00010 -0.00010 2.02949 R12 2.03021 -0.00005 0.00000 -0.00009 -0.00009 2.03011 R13 2.61130 -0.00046 0.00000 -0.00119 -0.00119 2.61011 R14 2.03428 -0.00012 0.00000 -0.00013 -0.00013 2.03415 R15 2.03016 -0.00006 0.00000 -0.00015 -0.00015 2.03001 R16 2.02959 -0.00003 0.00000 -0.00012 -0.00012 2.02947 A1 1.80495 -0.00003 0.00000 -0.00005 -0.00005 1.80490 A2 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07498 A3 2.08676 0.00003 0.00000 0.00069 0.00069 2.08745 A4 1.59876 -0.00014 0.00000 -0.00226 -0.00226 1.59650 A5 1.76008 0.00018 0.00000 0.00225 0.00225 1.76233 A6 2.00172 0.00001 0.00000 -0.00002 -0.00001 2.00170 A7 2.12246 0.00017 0.00000 0.00046 0.00045 2.12291 A8 2.05001 -0.00008 0.00000 0.00058 0.00058 2.05059 A9 2.05057 -0.00008 0.00000 0.00029 0.00029 2.05086 A10 1.80574 -0.00001 0.00000 -0.00008 -0.00008 1.80566 A11 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07387 A12 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A13 1.59522 0.00005 0.00000 0.00055 0.00055 1.59577 A14 1.76562 0.00001 0.00000 -0.00055 -0.00055 1.76507 A15 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00109 A16 1.80574 -0.00001 0.00000 -0.00008 -0.00008 1.80566 A17 1.76562 0.00001 0.00000 -0.00055 -0.00055 1.76507 A18 1.59522 0.00005 0.00000 0.00055 0.00055 1.59577 A19 2.08798 -0.00001 0.00000 -0.00032 -0.00032 2.08766 A20 2.07346 -0.00002 0.00000 0.00041 0.00041 2.07387 A21 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00109 A22 2.12246 0.00017 0.00000 0.00046 0.00045 2.12291 A23 2.05057 -0.00008 0.00000 0.00029 0.00029 2.05086 A24 2.05001 -0.00008 0.00000 0.00058 0.00058 2.05059 A25 1.80495 -0.00003 0.00000 -0.00005 -0.00005 1.80490 A26 1.59876 -0.00014 0.00000 -0.00226 -0.00226 1.59650 A27 1.76008 0.00018 0.00000 0.00225 0.00225 1.76233 A28 2.07572 -0.00005 0.00000 -0.00073 -0.00073 2.07498 A29 2.08676 0.00003 0.00000 0.00069 0.00069 2.08745 A30 2.00172 0.00001 0.00000 -0.00002 -0.00001 2.00170 D1 1.12875 -0.00006 0.00000 -0.00011 -0.00011 1.12864 D2 -1.63795 -0.00004 0.00000 -0.00416 -0.00416 -1.64211 D3 -0.60749 0.00014 0.00000 0.00285 0.00285 -0.60463 D4 2.90900 0.00016 0.00000 -0.00119 -0.00119 2.90781 D5 3.06532 0.00016 0.00000 0.00298 0.00298 3.06830 D6 0.29862 0.00018 0.00000 -0.00107 -0.00107 0.29755 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09922 0.00010 0.00000 0.00143 0.00143 -2.09779 D9 2.16775 0.00010 0.00000 0.00168 0.00168 2.16944 D10 2.09922 -0.00010 0.00000 -0.00143 -0.00143 2.09779 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01621 0.00000 0.00000 0.00025 0.00025 -2.01595 D13 -2.16775 -0.00010 0.00000 -0.00168 -0.00168 -2.16944 D14 2.01621 0.00000 0.00000 -0.00025 -0.00025 2.01595 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12915 0.00005 0.00000 0.00013 0.00012 -1.12902 D17 0.60260 0.00009 0.00000 0.00087 0.00087 0.60346 D18 -3.07376 0.00005 0.00000 0.00102 0.00102 -3.07274 D19 1.63744 0.00003 0.00000 0.00423 0.00423 1.64167 D20 -2.91400 0.00008 0.00000 0.00497 0.00497 -2.90903 D21 -0.30717 0.00003 0.00000 0.00513 0.00513 -0.30204 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17176 0.00001 0.00000 0.00062 0.00062 -2.17114 D24 2.09598 -0.00001 0.00000 0.00057 0.00057 2.09655 D25 -2.09598 0.00001 0.00000 -0.00057 -0.00057 -2.09655 D26 2.01545 0.00001 0.00000 0.00005 0.00005 2.01550 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17176 -0.00001 0.00000 -0.00062 -0.00062 2.17114 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01545 -0.00001 0.00000 -0.00005 -0.00005 -2.01550 D31 1.12915 -0.00005 0.00000 -0.00013 -0.00012 1.12902 D32 -1.63744 -0.00003 0.00000 -0.00423 -0.00423 -1.64167 D33 3.07376 -0.00005 0.00000 -0.00102 -0.00102 3.07274 D34 0.30717 -0.00003 0.00000 -0.00513 -0.00513 0.30204 D35 -0.60260 -0.00009 0.00000 -0.00087 -0.00087 -0.60346 D36 2.91400 -0.00008 0.00000 -0.00497 -0.00497 2.90903 D37 -1.12875 0.00006 0.00000 0.00011 0.00011 -1.12864 D38 0.60749 -0.00014 0.00000 -0.00285 -0.00285 0.60463 D39 -3.06532 -0.00016 0.00000 -0.00298 -0.00298 -3.06830 D40 1.63795 0.00004 0.00000 0.00416 0.00416 1.64211 D41 -2.90900 -0.00016 0.00000 0.00119 0.00119 -2.90781 D42 -0.29862 -0.00018 0.00000 0.00107 0.00107 -0.29755 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.007156 0.001800 NO RMS Displacement 0.001810 0.001200 NO Predicted change in Energy=-4.069655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867002 -2.246271 1.390900 2 6 0 -0.563117 -0.950301 1.759487 3 6 0 -0.647745 0.096979 0.862374 4 6 0 0.849401 -0.369511 -0.589260 5 6 0 1.384542 -1.557166 -0.128966 6 6 0 0.631706 -2.713248 -0.062249 7 1 0 -1.651366 -2.412082 0.675878 8 1 0 -0.725323 -3.045038 2.094654 9 1 0 0.060703 -0.813461 2.625985 10 1 0 -1.418079 0.076815 0.113858 11 1 0 -0.343176 1.081264 1.165384 12 1 0 1.444484 0.524252 -0.567934 13 1 0 0.116657 -0.401389 -1.374224 14 1 0 2.262606 -1.499545 0.491017 15 1 0 -0.113965 -2.891115 -0.814788 16 1 0 1.059850 -3.601275 0.363747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381210 0.000000 3 C 2.412102 1.381583 0.000000 4 C 3.223244 2.801632 2.136891 0.000000 5 C 2.802554 2.779913 2.801632 1.381583 0.000000 6 C 2.139121 2.802554 3.223244 2.412102 1.381210 7 H 1.074233 2.120212 2.708768 3.467925 3.255056 8 H 1.073951 2.127574 3.375915 4.103851 3.407313 9 H 2.106897 1.076426 2.107397 3.340200 3.145695 10 H 2.707628 2.119911 1.074289 2.415585 3.253236 11 H 3.376053 2.128048 1.073961 2.570168 3.409056 12 H 4.105581 3.409056 2.570168 1.073961 2.128048 13 H 3.466567 3.253236 2.415585 1.074289 2.119911 14 H 3.340933 3.145695 3.340200 2.107397 1.076426 15 H 2.418253 3.255056 3.467925 2.708768 2.120212 16 H 2.569794 3.407313 4.103851 3.375915 2.127574 6 7 8 9 10 6 C 0.000000 7 H 2.418253 0.000000 8 H 2.569794 1.808622 0.000000 9 H 3.340933 3.047898 2.424889 0.000000 10 H 3.466567 2.562205 3.761572 3.047977 0.000000 11 H 4.105581 3.762239 4.246875 2.426202 1.808325 12 H 3.376053 4.444481 4.953511 3.729000 2.976460 13 H 2.707628 3.372196 4.441950 4.021766 2.190544 14 H 2.106897 4.023192 3.726650 3.142797 4.021766 15 H 1.074233 2.194346 2.976961 4.023192 3.372196 16 H 1.073951 2.976961 2.547996 3.726650 4.441950 11 12 13 14 15 11 H 0.000000 12 H 2.551545 0.000000 13 H 2.976460 1.808325 0.000000 14 H 3.729000 2.426202 3.047977 0.000000 15 H 4.444481 3.762239 2.562205 3.047898 0.000000 16 H 4.953511 4.246875 3.761572 2.424889 1.808622 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178340 1.205986 1.069560 2 6 0 -0.413847 0.000000 1.389957 3 6 0 0.178340 -1.206116 1.068445 4 6 0 0.178340 -1.206116 -1.068445 5 6 0 -0.413847 0.000000 -1.389957 6 6 0 0.178340 1.205986 -1.069560 7 1 0 1.249547 1.281677 1.097173 8 1 0 -0.341589 2.123183 1.273998 9 1 0 -1.474871 0.000140 1.571399 10 1 0 1.249713 -1.280527 1.095272 11 1 0 -0.339794 -2.123692 1.275773 12 1 0 -0.339794 -2.123692 -1.275773 13 1 0 1.249713 -1.280527 -1.095272 14 1 0 -1.474871 0.000140 -1.571399 15 1 0 1.249547 1.281677 -1.097173 16 1 0 -0.341589 2.123183 -1.273998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369728 3.7610076 2.3815453 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8731421361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000119 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798688 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089008 -0.000045984 0.000415602 2 6 -0.000255378 -0.000150516 0.000167951 3 6 0.000036364 0.000279307 -0.000127872 4 6 -0.000035617 0.000301735 -0.000058079 5 6 0.000109164 -0.000264103 -0.000185509 6 6 0.000379915 -0.000192094 -0.000039066 7 1 0.000135935 0.000004629 -0.000148465 8 1 -0.000155015 -0.000009729 0.000036305 9 1 0.000184316 -0.000037532 -0.000212895 10 1 0.000020597 -0.000016821 -0.000001860 11 1 -0.000010143 0.000017878 -0.000000457 12 1 0.000004849 0.000013207 -0.000014993 13 1 -0.000006540 -0.000008365 0.000024452 14 1 -0.000210767 0.000085571 0.000170177 15 1 -0.000137423 0.000089804 0.000116584 16 1 0.000028751 -0.000066988 -0.000141874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415602 RMS 0.000150326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280113 RMS 0.000079261 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16648 0.00600 0.01422 0.01501 0.02061 Eigenvalues --- 0.02228 0.04137 0.04518 0.05317 0.06016 Eigenvalues --- 0.06289 0.06467 0.06587 0.06654 0.07224 Eigenvalues --- 0.07617 0.07876 0.08143 0.08287 0.08702 Eigenvalues --- 0.09595 0.09953 0.12717 0.14987 0.14990 Eigenvalues --- 0.15930 0.19264 0.24191 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36059 0.36059 0.36096 Eigenvalues --- 0.36230 0.36367 0.37086 0.39345 0.39852 Eigenvalues --- 0.41581 0.497651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.63644 -0.52344 -0.18028 -0.18028 0.17142 R13 A10 A16 D33 D18 1 0.17142 -0.10140 -0.10140 -0.10015 0.10015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17142 -0.00030 -0.16648 2 R2 -0.57985 -0.52344 0.00000 0.00600 3 R3 0.00346 -0.00087 0.00000 0.01422 4 R4 0.00416 -0.00197 0.00014 0.01501 5 R5 -0.06461 -0.18028 0.00000 0.02061 6 R6 0.00000 0.02156 -0.00006 0.02228 7 R7 0.57907 0.63644 0.00000 0.04137 8 R8 -0.00347 -0.00445 0.00016 0.04518 9 R9 -0.00418 -0.00506 0.00000 0.05317 10 R10 -0.06461 -0.18028 -0.00018 0.06016 11 R11 -0.00418 -0.00506 0.00000 0.06289 12 R12 -0.00347 -0.00445 0.00000 0.06467 13 R13 0.06451 0.17142 -0.00002 0.06587 14 R14 0.00000 0.02156 0.00000 0.06654 15 R15 0.00346 -0.00087 0.00006 0.07224 16 R16 0.00416 -0.00197 -0.00011 0.07617 17 A1 0.10850 0.09483 0.00000 0.07876 18 A2 -0.02057 -0.01400 0.00007 0.08143 19 A3 -0.04598 -0.04590 0.00000 0.08287 20 A4 0.00863 0.06279 0.00000 0.08702 21 A5 0.04618 -0.03068 0.00003 0.09595 22 A6 -0.01832 -0.00428 -0.00003 0.09953 23 A7 -0.00007 -0.04624 0.00024 0.12717 24 A8 -0.00995 0.01993 0.00000 0.14987 25 A9 0.00992 0.02241 -0.00001 0.14990 26 A10 -0.10790 -0.10140 0.00000 0.15930 27 A11 0.02067 0.01809 0.00000 0.19264 28 A12 0.04631 0.04567 0.00036 0.24191 29 A13 -0.00930 -0.02324 -0.00001 0.36025 30 A14 -0.04620 -0.02706 0.00000 0.36030 31 A15 0.01843 0.01502 0.00000 0.36030 32 A16 -0.10790 -0.10140 -0.00001 0.36055 33 A17 -0.04620 -0.02706 0.00000 0.36059 34 A18 -0.00930 -0.02324 0.00000 0.36059 35 A19 0.04631 0.04567 0.00001 0.36096 36 A20 0.02067 0.01809 0.00000 0.36230 37 A21 0.01843 0.01502 0.00000 0.36367 38 A22 -0.00007 -0.04624 -0.00015 0.37086 39 A23 0.00992 0.02241 0.00000 0.39345 40 A24 -0.00995 0.01993 0.00014 0.39852 41 A25 0.10850 0.09483 0.00000 0.41581 42 A26 0.00863 0.06279 0.00036 0.49765 43 A27 0.04618 -0.03068 0.000001000.00000 44 A28 -0.02057 -0.01400 0.000001000.00000 45 A29 -0.04598 -0.04590 0.000001000.00000 46 A30 -0.01832 -0.00428 0.000001000.00000 47 D1 0.05403 0.08210 0.000001000.00000 48 D2 0.05232 0.08860 0.000001000.00000 49 D3 -0.01431 -0.04467 0.000001000.00000 50 D4 -0.01603 -0.03817 0.000001000.00000 51 D5 0.16573 0.08860 0.000001000.00000 52 D6 0.16401 0.09511 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00063 -0.01966 0.000001000.00000 55 D9 0.01187 -0.02582 0.000001000.00000 56 D10 -0.00063 0.01966 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01124 -0.00616 0.000001000.00000 59 D13 -0.01187 0.02582 0.000001000.00000 60 D14 -0.01124 0.00616 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05522 0.01694 0.000001000.00000 63 D17 -0.01335 -0.06517 0.000001000.00000 64 D18 0.16656 0.10015 0.000001000.00000 65 D19 0.05291 0.00993 0.000001000.00000 66 D20 -0.01565 -0.07218 0.000001000.00000 67 D21 0.16425 0.09314 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01190 0.00186 0.000001000.00000 70 D24 0.00073 -0.00492 0.000001000.00000 71 D25 -0.00073 0.00492 0.000001000.00000 72 D26 0.01117 0.00679 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01190 -0.00186 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01117 -0.00679 0.000001000.00000 77 D31 -0.05522 -0.01694 0.000001000.00000 78 D32 -0.05291 -0.00993 0.000001000.00000 79 D33 -0.16656 -0.10015 0.000001000.00000 80 D34 -0.16425 -0.09314 0.000001000.00000 81 D35 0.01335 0.06517 0.000001000.00000 82 D36 0.01565 0.07218 0.000001000.00000 83 D37 -0.05403 -0.08210 0.000001000.00000 84 D38 0.01431 0.04467 0.000001000.00000 85 D39 -0.16573 -0.08860 0.000001000.00000 86 D40 -0.05232 -0.08860 0.000001000.00000 87 D41 0.01603 0.03817 0.000001000.00000 88 D42 -0.16401 -0.09511 0.000001000.00000 RFO step: Lambda0=5.463773888D-07 Lambda=-4.19644210D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074667 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 0.00005 0.00000 0.00019 0.00019 2.61029 R2 4.04235 0.00025 0.00000 0.00336 0.00336 4.04571 R3 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R4 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 R5 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R6 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R7 4.03814 -0.00006 0.00000 0.00395 0.00395 4.04209 R8 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R9 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R10 2.61081 0.00028 0.00000 0.00010 0.00010 2.61091 R11 2.02949 0.00001 0.00000 -0.00004 -0.00004 2.02945 R12 2.03011 -0.00001 0.00000 -0.00005 -0.00005 2.03006 R13 2.61011 0.00005 0.00000 0.00019 0.00019 2.61029 R14 2.03415 -0.00007 0.00000 0.00004 0.00004 2.03419 R15 2.03001 0.00000 0.00000 -0.00005 -0.00005 2.02996 R16 2.02947 0.00001 0.00000 -0.00005 -0.00005 2.02942 A1 1.80490 -0.00006 0.00000 -0.00074 -0.00074 1.80416 A2 2.07498 0.00000 0.00000 0.00014 0.00014 2.07512 A3 2.08745 0.00003 0.00000 0.00057 0.00057 2.08801 A4 1.59650 -0.00009 0.00000 -0.00125 -0.00125 1.59525 A5 1.76233 0.00009 0.00000 -0.00003 -0.00003 1.76230 A6 2.00170 -0.00001 0.00000 0.00030 0.00030 2.00200 A7 2.12291 0.00020 0.00000 0.00023 0.00023 2.12314 A8 2.05059 -0.00010 0.00000 0.00002 0.00002 2.05061 A9 2.05086 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A10 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80482 A11 2.07387 -0.00001 0.00000 0.00045 0.00044 2.07432 A12 2.08766 0.00001 0.00000 0.00042 0.00041 2.08808 A13 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A14 1.76507 0.00000 0.00000 -0.00115 -0.00115 1.76392 A15 2.00109 0.00000 0.00000 0.00046 0.00046 2.00156 A16 1.80566 -0.00002 0.00000 -0.00084 -0.00084 1.80482 A17 1.76507 0.00000 0.00000 -0.00115 -0.00115 1.76392 A18 1.59577 0.00001 0.00000 -0.00056 -0.00056 1.59521 A19 2.08766 0.00001 0.00000 0.00042 0.00041 2.08808 A20 2.07387 -0.00001 0.00000 0.00045 0.00044 2.07432 A21 2.00109 0.00000 0.00000 0.00046 0.00046 2.00156 A22 2.12291 0.00020 0.00000 0.00023 0.00023 2.12314 A23 2.05086 -0.00012 0.00000 -0.00015 -0.00015 2.05071 A24 2.05059 -0.00010 0.00000 0.00002 0.00002 2.05061 A25 1.80490 -0.00006 0.00000 -0.00074 -0.00074 1.80416 A26 1.59650 -0.00009 0.00000 -0.00125 -0.00125 1.59525 A27 1.76233 0.00009 0.00000 -0.00003 -0.00003 1.76230 A28 2.07498 0.00000 0.00000 0.00014 0.00014 2.07512 A29 2.08745 0.00003 0.00000 0.00057 0.00057 2.08801 A30 2.00170 -0.00001 0.00000 0.00030 0.00030 2.00200 D1 1.12864 -0.00003 0.00000 0.00155 0.00155 1.13019 D2 -1.64211 0.00003 0.00000 0.00127 0.00127 -1.64084 D3 -0.60463 0.00011 0.00000 0.00344 0.00344 -0.60119 D4 2.90781 0.00017 0.00000 0.00316 0.00316 2.91096 D5 3.06830 0.00006 0.00000 0.00127 0.00127 3.06957 D6 0.29755 0.00012 0.00000 0.00099 0.00099 0.29854 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09779 0.00003 0.00000 0.00034 0.00034 -2.09745 D9 2.16944 0.00005 0.00000 0.00032 0.00032 2.16976 D10 2.09779 -0.00003 0.00000 -0.00034 -0.00034 2.09745 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01595 0.00002 0.00000 -0.00002 -0.00002 -2.01598 D13 -2.16944 -0.00005 0.00000 -0.00032 -0.00032 -2.16976 D14 2.01595 -0.00002 0.00000 0.00002 0.00002 2.01598 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12902 0.00001 0.00000 -0.00150 -0.00150 -1.13052 D17 0.60346 0.00001 0.00000 -0.00252 -0.00252 0.60094 D18 -3.07274 0.00002 0.00000 0.00033 0.00033 -3.07241 D19 1.64167 -0.00005 0.00000 -0.00118 -0.00118 1.64049 D20 -2.90903 -0.00005 0.00000 -0.00220 -0.00220 -2.91124 D21 -0.30204 -0.00004 0.00000 0.00064 0.00064 -0.30140 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17114 -0.00001 0.00000 0.00037 0.00037 -2.17077 D24 2.09655 -0.00001 0.00000 0.00016 0.00016 2.09671 D25 -2.09655 0.00001 0.00000 -0.00016 -0.00016 -2.09671 D26 2.01550 0.00000 0.00000 0.00021 0.00021 2.01570 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17114 0.00001 0.00000 -0.00037 -0.00037 2.17077 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01550 0.00000 0.00000 -0.00021 -0.00021 -2.01570 D31 1.12902 -0.00001 0.00000 0.00150 0.00150 1.13052 D32 -1.64167 0.00005 0.00000 0.00118 0.00118 -1.64049 D33 3.07274 -0.00002 0.00000 -0.00033 -0.00033 3.07241 D34 0.30204 0.00004 0.00000 -0.00064 -0.00064 0.30140 D35 -0.60346 -0.00001 0.00000 0.00252 0.00252 -0.60094 D36 2.90903 0.00005 0.00000 0.00220 0.00220 2.91124 D37 -1.12864 0.00003 0.00000 -0.00155 -0.00155 -1.13019 D38 0.60463 -0.00011 0.00000 -0.00344 -0.00344 0.60119 D39 -3.06830 -0.00006 0.00000 -0.00127 -0.00127 -3.06957 D40 1.64211 -0.00003 0.00000 -0.00127 -0.00127 1.64084 D41 -2.90781 -0.00017 0.00000 -0.00316 -0.00316 -2.91096 D42 -0.29755 -0.00012 0.00000 -0.00099 -0.00099 -0.29854 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-1.824816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867626 -2.246287 1.391572 2 6 0 -0.562818 -0.950293 1.759681 3 6 0 -0.648633 0.097253 0.862910 4 6 0 0.849979 -0.369694 -0.590146 5 6 0 1.384734 -1.557125 -0.128667 6 6 0 0.632329 -2.713653 -0.062786 7 1 0 -1.651031 -2.411888 0.675488 8 1 0 -0.726255 -3.045320 2.095044 9 1 0 0.062281 -0.813561 2.625300 10 1 0 -1.418567 0.076747 0.114032 11 1 0 -0.343118 1.081461 1.165134 12 1 0 1.444308 0.524522 -0.567956 13 1 0 0.116793 -0.401651 -1.374655 14 1 0 2.261952 -1.498950 0.492496 15 1 0 -0.114271 -2.890722 -0.814557 16 1 0 1.060119 -3.601930 0.362974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381308 0.000000 3 C 2.412389 1.381636 0.000000 4 C 3.224744 2.802637 2.138983 0.000000 5 C 2.803426 2.779760 2.802637 1.381636 0.000000 6 C 2.140899 2.803426 3.224744 2.412389 1.381308 7 H 1.074209 2.120364 2.708453 3.468059 3.254713 8 H 1.073923 2.127984 3.376380 4.105329 3.408209 9 H 2.107016 1.076448 2.107368 3.340146 3.144218 10 H 2.707791 2.120208 1.074261 2.416915 3.253758 11 H 3.376431 2.128328 1.073938 2.571058 3.409036 12 H 4.106358 3.409036 2.571058 1.073938 2.128328 13 H 3.467532 3.253758 2.416915 1.074261 2.120208 14 H 3.340825 3.144218 3.340146 2.107368 1.076448 15 H 2.418645 3.254713 3.468059 2.708453 2.120364 16 H 2.571377 3.408209 4.105329 3.376380 2.127984 6 7 8 9 10 6 C 0.000000 7 H 2.418645 0.000000 8 H 2.571377 1.808753 0.000000 9 H 3.340825 3.048255 2.425635 0.000000 10 H 3.467532 2.561752 3.761782 3.048283 0.000000 11 H 4.106358 3.762163 4.247569 2.426426 1.808550 12 H 3.376431 4.444073 4.954461 3.727915 2.976855 13 H 2.707791 3.371845 4.442806 4.021478 2.191435 14 H 2.107016 4.022236 3.726768 3.139612 4.021478 15 H 1.074209 2.193433 2.977281 4.022236 3.371845 16 H 1.073923 2.977281 2.549709 3.726768 4.442806 11 12 13 14 15 11 H 0.000000 12 H 2.551210 0.000000 13 H 2.976855 1.808550 0.000000 14 H 3.727915 2.426426 3.048283 0.000000 15 H 4.444073 3.762163 2.561752 3.048255 0.000000 16 H 4.954461 4.247569 3.761782 2.425635 1.808753 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178472 1.206152 1.070450 2 6 0 -0.414163 0.000018 1.389880 3 6 0 0.178472 -1.206238 1.069492 4 6 0 0.178472 -1.206238 -1.069492 5 6 0 -0.414163 0.000018 -1.389880 6 6 0 0.178472 1.206152 -1.070450 7 1 0 1.249734 1.281206 1.096716 8 1 0 -0.340920 2.123628 1.274854 9 1 0 -1.475468 0.000066 1.569806 10 1 0 1.249839 -1.280547 1.095718 11 1 0 -0.339872 -2.123941 1.275605 12 1 0 -0.339872 -2.123941 -1.275605 13 1 0 1.249839 -1.280547 -1.095718 14 1 0 -1.475468 0.000066 -1.569806 15 1 0 1.249734 1.281206 -1.096716 16 1 0 -0.340920 2.123628 -1.274854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356239 3.7581969 2.3803348 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8307986111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801035 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086996 0.000090296 0.000286188 2 6 -0.000333162 -0.000145765 0.000034519 3 6 0.000223727 0.000078865 -0.000130692 4 6 -0.000096194 0.000178548 0.000179503 5 6 -0.000017817 -0.000244022 -0.000271240 6 6 0.000301630 0.000023419 0.000078079 7 1 0.000059237 0.000019265 -0.000068837 8 1 -0.000123683 0.000004822 0.000042596 9 1 0.000105475 -0.000039149 -0.000184186 10 1 -0.000011849 -0.000007452 0.000032128 11 1 -0.000050416 0.000012726 0.000030632 12 1 0.000032130 -0.000012994 -0.000049405 13 1 0.000028087 -0.000019896 -0.000006593 14 1 -0.000185374 0.000051476 0.000097821 15 1 -0.000058550 0.000055966 0.000045369 16 1 0.000039762 -0.000046105 -0.000115881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333162 RMS 0.000126099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171985 RMS 0.000058678 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16331 0.00600 0.01424 0.01599 0.02061 Eigenvalues --- 0.02496 0.03363 0.04133 0.05314 0.05630 Eigenvalues --- 0.06293 0.06464 0.06597 0.06648 0.07236 Eigenvalues --- 0.07630 0.07876 0.08164 0.08287 0.08702 Eigenvalues --- 0.09583 0.09962 0.12818 0.14988 0.14994 Eigenvalues --- 0.15917 0.19258 0.24110 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36059 0.36059 0.36098 Eigenvalues --- 0.36230 0.36367 0.37067 0.39346 0.39827 Eigenvalues --- 0.41581 0.502791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60422 -0.56194 -0.17874 -0.17874 0.17467 R13 A1 A25 D38 D3 1 0.17467 0.10361 0.10361 0.09947 -0.09947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17467 -0.00031 -0.16331 2 R2 -0.57972 -0.56194 0.00000 0.00600 3 R3 0.00346 0.00009 0.00000 0.01424 4 R4 0.00416 -0.00079 0.00007 0.01599 5 R5 -0.06460 -0.17874 0.00000 0.02061 6 R6 0.00000 0.02065 -0.00004 0.02496 7 R7 0.57914 0.60422 0.00015 0.03363 8 R8 -0.00347 -0.00380 0.00000 0.04133 9 R9 -0.00418 -0.00412 0.00000 0.05314 10 R10 -0.06460 -0.17874 -0.00009 0.05630 11 R11 -0.00418 -0.00412 0.00000 0.06293 12 R12 -0.00347 -0.00380 0.00000 0.06464 13 R13 0.06453 0.17467 -0.00003 0.06597 14 R14 0.00000 0.02065 0.00000 0.06648 15 R15 0.00346 0.00009 0.00001 0.07236 16 R16 0.00416 -0.00079 -0.00002 0.07630 17 A1 0.10841 0.10361 0.00000 0.07876 18 A2 -0.02040 -0.01128 0.00000 0.08164 19 A3 -0.04589 -0.05744 0.00000 0.08287 20 A4 0.00871 0.08798 0.00000 0.08702 21 A5 0.04612 -0.03812 0.00000 0.09583 22 A6 -0.01821 -0.00794 -0.00004 0.09962 23 A7 -0.00005 -0.04302 0.00016 0.12818 24 A8 -0.00996 0.01455 0.00000 0.14988 25 A9 0.00994 0.02071 -0.00001 0.14994 26 A10 -0.10797 -0.09375 0.00000 0.15917 27 A11 0.02051 0.01104 0.00000 0.19258 28 A12 0.04610 0.04170 0.00032 0.24110 29 A13 -0.00920 -0.02062 -0.00001 0.36025 30 A14 -0.04616 -0.00545 0.00000 0.36030 31 A15 0.01831 0.00903 0.00000 0.36030 32 A16 -0.10797 -0.09375 0.00000 0.36055 33 A17 -0.04616 -0.00545 0.00000 0.36059 34 A18 -0.00920 -0.02062 0.00000 0.36059 35 A19 0.04610 0.04170 0.00001 0.36098 36 A20 0.02051 0.01104 -0.00001 0.36230 37 A21 0.01831 0.00903 0.00000 0.36367 38 A22 -0.00005 -0.04302 -0.00017 0.37067 39 A23 0.00994 0.02071 0.00000 0.39346 40 A24 -0.00996 0.01455 0.00009 0.39827 41 A25 0.10841 0.10361 0.00000 0.41581 42 A26 0.00871 0.08798 -0.00004 0.50279 43 A27 0.04612 -0.03812 0.000001000.00000 44 A28 -0.02040 -0.01128 0.000001000.00000 45 A29 -0.04589 -0.05744 0.000001000.00000 46 A30 -0.01821 -0.00794 0.000001000.00000 47 D1 0.05420 0.06333 0.000001000.00000 48 D2 0.05241 0.08198 0.000001000.00000 49 D3 -0.01421 -0.09947 0.000001000.00000 50 D4 -0.01600 -0.08082 0.000001000.00000 51 D5 0.16589 0.06134 0.000001000.00000 52 D6 0.16410 0.07999 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00067 -0.03094 0.000001000.00000 55 D9 0.01186 -0.03817 0.000001000.00000 56 D10 -0.00067 0.03094 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01119 -0.00722 0.000001000.00000 59 D13 -0.01186 0.03817 0.000001000.00000 60 D14 -0.01119 0.00722 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05508 0.03633 0.000001000.00000 63 D17 -0.01349 -0.04047 0.000001000.00000 64 D18 0.16651 0.08916 0.000001000.00000 65 D19 0.05285 0.01644 0.000001000.00000 66 D20 -0.01572 -0.06036 0.000001000.00000 67 D21 0.16428 0.06927 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01184 -0.00619 0.000001000.00000 70 D24 0.00071 -0.01009 0.000001000.00000 71 D25 -0.00071 0.01009 0.000001000.00000 72 D26 0.01113 0.00391 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01184 0.00619 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01113 -0.00391 0.000001000.00000 77 D31 -0.05508 -0.03633 0.000001000.00000 78 D32 -0.05285 -0.01644 0.000001000.00000 79 D33 -0.16651 -0.08916 0.000001000.00000 80 D34 -0.16428 -0.06927 0.000001000.00000 81 D35 0.01349 0.04047 0.000001000.00000 82 D36 0.01572 0.06036 0.000001000.00000 83 D37 -0.05420 -0.06333 0.000001000.00000 84 D38 0.01421 0.09947 0.000001000.00000 85 D39 -0.16589 -0.06134 0.000001000.00000 86 D40 -0.05241 -0.08198 0.000001000.00000 87 D41 0.01600 0.08082 0.000001000.00000 88 D42 -0.16410 -0.07999 0.000001000.00000 RFO step: Lambda0=5.722494018D-07 Lambda=-1.97269707D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058602 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.47D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R2 4.04571 0.00017 0.00000 -0.00029 -0.00029 4.04542 R3 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R4 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 R5 2.61091 0.00007 0.00000 -0.00030 -0.00030 2.61061 R6 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R7 4.04209 -0.00011 0.00000 0.00190 0.00190 4.04399 R8 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R9 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R10 2.61091 0.00007 0.00000 -0.00030 -0.00030 2.61061 R11 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02943 R12 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R13 2.61029 -0.00014 0.00000 0.00005 0.00005 2.61034 R14 2.03419 -0.00009 0.00000 -0.00011 -0.00011 2.03408 R15 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R16 2.02942 0.00001 0.00000 0.00000 0.00000 2.02942 A1 1.80416 -0.00005 0.00000 -0.00007 -0.00007 1.80409 A2 2.07512 -0.00001 0.00000 -0.00038 -0.00038 2.07474 A3 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A4 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A5 1.76230 0.00009 0.00000 0.00078 0.00078 1.76308 A6 2.00200 0.00000 0.00000 -0.00006 -0.00006 2.00194 A7 2.12314 0.00017 0.00000 0.00037 0.00037 2.12352 A8 2.05061 -0.00009 0.00000 -0.00028 -0.00028 2.05033 A9 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A10 1.80482 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A11 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A12 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08823 A13 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A14 1.76392 0.00004 0.00000 -0.00049 -0.00049 1.76343 A15 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A16 1.80482 -0.00001 0.00000 -0.00047 -0.00047 1.80434 A17 1.76392 0.00004 0.00000 -0.00049 -0.00049 1.76343 A18 1.59521 0.00002 0.00000 -0.00016 -0.00016 1.59505 A19 2.08808 -0.00001 0.00000 0.00016 0.00016 2.08823 A20 2.07432 -0.00002 0.00000 0.00018 0.00018 2.07450 A21 2.00156 0.00000 0.00000 0.00024 0.00024 2.00180 A22 2.12314 0.00017 0.00000 0.00037 0.00037 2.12352 A23 2.05071 -0.00010 0.00000 -0.00041 -0.00041 2.05030 A24 2.05061 -0.00009 0.00000 -0.00028 -0.00028 2.05033 A25 1.80416 -0.00005 0.00000 -0.00007 -0.00007 1.80409 A26 1.59525 -0.00004 0.00000 -0.00034 -0.00034 1.59491 A27 1.76230 0.00009 0.00000 0.00078 0.00078 1.76308 A28 2.07512 -0.00001 0.00000 -0.00038 -0.00038 2.07474 A29 2.08801 0.00001 0.00000 0.00024 0.00024 2.08825 A30 2.00200 0.00000 0.00000 -0.00006 -0.00006 2.00194 D1 1.13019 -0.00005 0.00000 0.00047 0.00047 1.13066 D2 -1.64084 0.00002 0.00000 0.00152 0.00152 -1.63932 D3 -0.60119 0.00003 0.00000 0.00104 0.00104 -0.60016 D4 2.91096 0.00009 0.00000 0.00209 0.00209 2.91305 D5 3.06957 0.00004 0.00000 0.00150 0.00150 3.07107 D6 0.29854 0.00010 0.00000 0.00255 0.00255 0.30109 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09745 0.00003 0.00000 0.00051 0.00051 -2.09694 D9 2.16976 0.00004 0.00000 0.00056 0.00056 2.17032 D10 2.09745 -0.00003 0.00000 -0.00051 -0.00051 2.09694 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01598 0.00000 0.00000 0.00005 0.00005 -2.01593 D13 -2.16976 -0.00004 0.00000 -0.00056 -0.00056 -2.17032 D14 2.01598 0.00000 0.00000 -0.00005 -0.00005 2.01593 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13052 0.00003 0.00000 -0.00026 -0.00026 -1.13079 D17 0.60094 0.00004 0.00000 -0.00068 -0.00068 0.60027 D18 -3.07241 -0.00001 0.00000 0.00060 0.00060 -3.07181 D19 1.64049 -0.00003 0.00000 -0.00129 -0.00129 1.63919 D20 -2.91124 -0.00002 0.00000 -0.00171 -0.00171 -2.91294 D21 -0.30140 -0.00007 0.00000 -0.00043 -0.00043 -0.30183 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17077 0.00000 0.00000 0.00022 0.00022 -2.17055 D24 2.09671 -0.00001 0.00000 0.00006 0.00006 2.09677 D25 -2.09671 0.00001 0.00000 -0.00006 -0.00006 -2.09677 D26 2.01570 0.00001 0.00000 0.00016 0.00016 2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17077 0.00000 0.00000 -0.00022 -0.00022 2.17055 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01570 -0.00001 0.00000 -0.00016 -0.00016 -2.01586 D31 1.13052 -0.00003 0.00000 0.00026 0.00026 1.13079 D32 -1.64049 0.00003 0.00000 0.00129 0.00129 -1.63919 D33 3.07241 0.00001 0.00000 -0.00060 -0.00060 3.07181 D34 0.30140 0.00007 0.00000 0.00043 0.00043 0.30183 D35 -0.60094 -0.00004 0.00000 0.00068 0.00068 -0.60027 D36 2.91124 0.00002 0.00000 0.00171 0.00171 2.91294 D37 -1.13019 0.00005 0.00000 -0.00047 -0.00047 -1.13066 D38 0.60119 -0.00003 0.00000 -0.00104 -0.00104 0.60016 D39 -3.06957 -0.00004 0.00000 -0.00150 -0.00150 -3.07107 D40 1.64084 -0.00002 0.00000 -0.00152 -0.00152 1.63932 D41 -2.91096 -0.00009 0.00000 -0.00209 -0.00209 -2.91305 D42 -0.29854 -0.00010 0.00000 -0.00255 -0.00255 -0.30109 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002427 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-7.002115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867468 -2.246436 1.391668 2 6 0 -0.562742 -0.950321 1.759517 3 6 0 -0.649071 0.097336 0.863171 4 6 0 0.850245 -0.369831 -0.590567 5 6 0 1.384571 -1.557079 -0.128600 6 6 0 0.632377 -2.713769 -0.062584 7 1 0 -1.650617 -2.411806 0.675244 8 1 0 -0.726960 -3.045368 2.095427 9 1 0 0.063566 -0.813717 2.624208 10 1 0 -1.418862 0.076810 0.114194 11 1 0 -0.343052 1.081441 1.165189 12 1 0 1.444356 0.524508 -0.567884 13 1 0 0.116961 -0.401732 -1.374941 14 1 0 2.260888 -1.498374 0.493681 15 1 0 -0.114471 -2.890449 -0.814206 16 1 0 1.060456 -3.602304 0.362347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412524 1.381476 0.000000 4 C 3.225126 2.802927 2.139988 0.000000 5 C 2.803232 2.779419 2.802927 1.381476 0.000000 6 C 2.140744 2.803232 3.225126 2.412524 1.381335 7 H 1.074213 2.120155 2.708173 3.467888 3.254088 8 H 1.073924 2.128151 3.376553 4.106171 3.408793 9 H 2.106814 1.076388 2.106922 3.339263 3.142546 10 H 2.708034 2.120148 1.074228 2.417648 3.253886 11 H 3.376548 2.128274 1.073930 2.571542 3.408865 12 H 4.106398 3.408865 2.571542 1.073930 2.128274 13 H 3.467876 3.253886 2.417648 1.074228 2.120148 14 H 3.339550 3.142546 3.339263 2.106922 1.076388 15 H 2.418188 3.254088 3.467888 2.708173 2.120155 16 H 2.571920 3.408793 4.106171 3.376553 2.128151 6 7 8 9 10 6 C 0.000000 7 H 2.418188 0.000000 8 H 2.571920 1.808719 0.000000 9 H 3.339550 3.048077 2.425862 0.000000 10 H 3.467876 2.561581 3.761916 3.048081 0.000000 11 H 4.106398 3.761987 4.247739 2.426046 1.808657 12 H 3.376548 4.443665 4.954983 3.726510 2.977193 13 H 2.708034 3.371644 4.443475 4.020669 2.192094 14 H 2.106814 4.020845 3.726395 3.136260 4.020669 15 H 1.074213 2.192556 2.977433 4.020845 3.371644 16 H 1.073924 2.977433 2.551196 3.726395 4.443475 11 12 13 14 15 11 H 0.000000 12 H 2.551185 0.000000 13 H 2.977193 1.808657 0.000000 14 H 3.726510 2.426046 3.048081 0.000000 15 H 4.443665 3.761987 2.561581 3.048077 0.000000 16 H 4.954983 4.247739 3.761916 2.425862 1.808719 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070372 2 6 0 -0.414104 0.000017 1.389710 3 6 0 0.178446 -1.206275 1.069994 4 6 0 0.178446 -1.206275 -1.069994 5 6 0 -0.414104 0.000017 -1.389710 6 6 0 0.178446 1.206249 -1.070372 7 1 0 1.249751 1.280855 1.096278 8 1 0 -0.340439 2.123829 1.275598 9 1 0 -1.475601 0.000003 1.568130 10 1 0 1.249774 -1.280726 1.096047 11 1 0 -0.340209 -2.123909 1.275592 12 1 0 -0.340209 -2.123909 -1.275592 13 1 0 1.249774 -1.280726 -1.096047 14 1 0 -1.475601 0.000003 -1.568130 15 1 0 1.249751 1.280855 -1.096278 16 1 0 -0.340439 2.123829 -1.275598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353353 3.7581455 2.3802056 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305920414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000033 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802001 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085609 0.000007587 0.000091995 2 6 -0.000212064 -0.000031427 0.000047452 3 6 0.000169703 0.000033752 -0.000078506 4 6 -0.000061305 0.000105731 0.000145479 5 6 0.000031682 -0.000107375 -0.000188885 6 6 0.000091454 0.000005766 0.000086328 7 1 0.000003710 0.000004468 -0.000017947 8 1 -0.000064356 0.000010290 0.000026285 9 1 0.000059769 -0.000023554 -0.000079733 10 1 -0.000019884 0.000001876 0.000012053 11 1 -0.000055451 0.000007281 0.000030364 12 1 0.000030118 -0.000019381 -0.000052603 13 1 0.000011683 -0.000007960 -0.000018555 14 1 -0.000082011 0.000020622 0.000057736 15 1 -0.000015649 0.000010500 0.000000823 16 1 0.000026993 -0.000018173 -0.000062286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212064 RMS 0.000070868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085395 RMS 0.000028703 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15776 0.00600 0.01425 0.01606 0.02061 Eigenvalues --- 0.02122 0.03021 0.04131 0.05312 0.05650 Eigenvalues --- 0.06294 0.06464 0.06571 0.06646 0.07289 Eigenvalues --- 0.07637 0.07875 0.08171 0.08286 0.08702 Eigenvalues --- 0.09589 0.09989 0.12621 0.14984 0.14992 Eigenvalues --- 0.15913 0.19259 0.23678 0.36025 0.36030 Eigenvalues --- 0.36030 0.36055 0.36059 0.36059 0.36100 Eigenvalues --- 0.36236 0.36367 0.37004 0.39346 0.39800 Eigenvalues --- 0.41582 0.508261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.60985 -0.55157 -0.17944 -0.17944 0.17427 R13 D38 D3 D4 D41 1 0.17427 0.11444 -0.11444 -0.11044 0.11044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.17427 -0.00013 -0.15776 2 R2 -0.57953 -0.55157 0.00000 0.00600 3 R3 0.00346 0.00046 0.00000 0.01425 4 R4 0.00417 -0.00068 -0.00006 0.01606 5 R5 -0.06458 -0.17944 0.00000 0.02061 6 R6 0.00000 0.02014 -0.00006 0.02122 7 R7 0.57933 0.60985 0.00004 0.03021 8 R8 -0.00347 -0.00352 0.00000 0.04131 9 R9 -0.00417 -0.00415 0.00000 0.05312 10 R10 -0.06458 -0.17944 -0.00004 0.05650 11 R11 -0.00417 -0.00415 0.00000 0.06294 12 R12 -0.00347 -0.00352 0.00000 0.06464 13 R13 0.06456 0.17427 -0.00001 0.06571 14 R14 0.00000 0.02014 0.00000 0.06646 15 R15 0.00346 0.00046 -0.00002 0.07289 16 R16 0.00417 -0.00068 -0.00001 0.07637 17 A1 0.10827 0.10426 0.00000 0.07875 18 A2 -0.02039 -0.00375 0.00000 0.08171 19 A3 -0.04596 -0.06396 0.00000 0.08286 20 A4 0.00888 0.09339 0.00000 0.08702 21 A5 0.04612 -0.04989 -0.00001 0.09589 22 A6 -0.01823 -0.00549 -0.00002 0.09989 23 A7 -0.00002 -0.03726 0.00013 0.12621 24 A8 -0.00994 0.01224 0.00000 0.14984 25 A9 0.00993 0.02200 0.00000 0.14992 26 A10 -0.10812 -0.09218 0.00000 0.15913 27 A11 0.02044 0.00948 0.00000 0.19259 28 A12 0.04602 0.04176 0.00015 0.23678 29 A13 -0.00904 -0.03228 0.00000 0.36025 30 A14 -0.04614 0.00878 0.00000 0.36030 31 A15 0.01826 0.00790 0.00000 0.36030 32 A16 -0.10812 -0.09218 0.00000 0.36055 33 A17 -0.04614 0.00878 0.00000 0.36059 34 A18 -0.00904 -0.03228 0.00000 0.36059 35 A19 0.04602 0.04176 0.00000 0.36100 36 A20 0.02044 0.00948 0.00002 0.36236 37 A21 0.01826 0.00790 0.00000 0.36367 38 A22 -0.00002 -0.03726 -0.00006 0.37004 39 A23 0.00993 0.02200 0.00000 0.39346 40 A24 -0.00994 0.01224 0.00003 0.39800 41 A25 0.10827 0.10426 0.00000 0.41582 42 A26 0.00888 0.09339 0.00002 0.50826 43 A27 0.04612 -0.04989 0.000001000.00000 44 A28 -0.02039 -0.00375 0.000001000.00000 45 A29 -0.04596 -0.06396 0.000001000.00000 46 A30 -0.01823 -0.00549 0.000001000.00000 47 D1 0.05448 0.05756 0.000001000.00000 48 D2 0.05254 0.06156 0.000001000.00000 49 D3 -0.01398 -0.11444 0.000001000.00000 50 D4 -0.01592 -0.11044 0.000001000.00000 51 D5 0.16611 0.03828 0.000001000.00000 52 D6 0.16417 0.04228 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00070 -0.04036 0.000001000.00000 55 D9 0.01187 -0.04998 0.000001000.00000 56 D10 -0.00070 0.04036 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01116 -0.00962 0.000001000.00000 59 D13 -0.01187 0.04998 0.000001000.00000 60 D14 -0.01116 0.00962 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 0.05478 0.04162 0.000001000.00000 63 D17 -0.01373 -0.04863 0.000001000.00000 64 D18 0.16632 0.07559 0.000001000.00000 65 D19 0.05269 0.03564 0.000001000.00000 66 D20 -0.01582 -0.05460 0.000001000.00000 67 D21 0.16423 0.06961 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01185 -0.01297 0.000001000.00000 70 D24 0.00071 -0.01478 0.000001000.00000 71 D25 -0.00071 0.01478 0.000001000.00000 72 D26 0.01114 0.00181 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01185 0.01297 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01114 -0.00181 0.000001000.00000 77 D31 -0.05478 -0.04162 0.000001000.00000 78 D32 -0.05269 -0.03564 0.000001000.00000 79 D33 -0.16632 -0.07559 0.000001000.00000 80 D34 -0.16423 -0.06961 0.000001000.00000 81 D35 0.01373 0.04863 0.000001000.00000 82 D36 0.01582 0.05460 0.000001000.00000 83 D37 -0.05448 -0.05756 0.000001000.00000 84 D38 0.01398 0.11444 0.000001000.00000 85 D39 -0.16611 -0.03828 0.000001000.00000 86 D40 -0.05254 -0.06156 0.000001000.00000 87 D41 0.01592 0.11044 0.000001000.00000 88 D42 -0.16417 -0.04228 0.000001000.00000 RFO step: Lambda0=1.011671042D-07 Lambda=-7.59716262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037708 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00004 0.00000 0.00017 0.00017 2.61051 R2 4.04542 0.00008 0.00000 -0.00084 -0.00084 4.04458 R3 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R4 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R7 4.04399 -0.00003 0.00000 0.00042 0.00042 4.04441 R8 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R9 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R12 2.03000 0.00001 0.00000 0.00002 0.00002 2.03001 R13 2.61034 -0.00004 0.00000 0.00017 0.00017 2.61051 R14 2.03408 -0.00003 0.00000 -0.00001 -0.00001 2.03407 R15 2.02997 0.00001 0.00000 0.00006 0.00006 2.03002 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80409 -0.00002 0.00000 0.00016 0.00016 1.80425 A2 2.07474 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A3 2.08825 0.00000 0.00000 0.00004 0.00004 2.08828 A4 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A5 1.76308 0.00005 0.00000 0.00077 0.00077 1.76385 A6 2.00194 0.00000 0.00000 -0.00022 -0.00022 2.00172 A7 2.12352 0.00009 0.00000 0.00020 0.00020 2.12371 A8 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A9 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A10 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A11 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A12 2.08823 -0.00001 0.00000 -0.00006 -0.00006 2.08817 A13 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A14 1.76343 0.00004 0.00000 0.00005 0.00005 1.76348 A15 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A16 1.80434 0.00000 0.00000 -0.00006 -0.00006 1.80428 A17 1.76343 0.00004 0.00000 0.00005 0.00005 1.76348 A18 1.59505 0.00001 0.00000 -0.00001 -0.00001 1.59504 A19 2.08823 -0.00001 0.00000 -0.00006 -0.00006 2.08817 A20 2.07450 -0.00001 0.00000 0.00009 0.00009 2.07459 A21 2.00180 0.00000 0.00000 -0.00001 -0.00001 2.00179 A22 2.12352 0.00009 0.00000 0.00020 0.00020 2.12371 A23 2.05030 -0.00005 0.00000 -0.00031 -0.00031 2.04999 A24 2.05033 -0.00005 0.00000 -0.00030 -0.00030 2.05003 A25 1.80409 -0.00002 0.00000 0.00016 0.00016 1.80425 A26 1.59491 -0.00001 0.00000 0.00008 0.00008 1.59499 A27 1.76308 0.00005 0.00000 0.00077 0.00077 1.76385 A28 2.07474 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A29 2.08825 0.00000 0.00000 0.00004 0.00004 2.08828 A30 2.00194 0.00000 0.00000 -0.00022 -0.00022 2.00172 D1 1.13066 -0.00003 0.00000 -0.00015 -0.00015 1.13050 D2 -1.63932 0.00000 0.00000 0.00118 0.00118 -1.63814 D3 -0.60016 -0.00001 0.00000 -0.00023 -0.00023 -0.60039 D4 2.91305 0.00003 0.00000 0.00111 0.00111 2.91416 D5 3.07107 0.00002 0.00000 0.00094 0.00094 3.07201 D6 0.30109 0.00006 0.00000 0.00228 0.00228 0.30337 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00001 0.00000 0.00031 0.00031 -2.09663 D9 2.17032 0.00001 0.00000 0.00043 0.00043 2.17075 D10 2.09694 -0.00001 0.00000 -0.00031 -0.00031 2.09663 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01593 0.00000 0.00000 0.00012 0.00012 -2.01581 D13 -2.17032 -0.00001 0.00000 -0.00043 -0.00043 -2.17075 D14 2.01593 0.00000 0.00000 -0.00012 -0.00012 2.01581 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13079 0.00003 0.00000 0.00027 0.00027 -1.13052 D17 0.60027 0.00003 0.00000 0.00024 0.00024 0.60051 D18 -3.07181 -0.00002 0.00000 0.00028 0.00028 -3.07153 D19 1.63919 -0.00001 0.00000 -0.00107 -0.00107 1.63813 D20 -2.91294 0.00000 0.00000 -0.00109 -0.00109 -2.91403 D21 -0.30183 -0.00006 0.00000 -0.00106 -0.00106 -0.30289 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17055 0.00000 0.00000 0.00007 0.00007 -2.17048 D24 2.09677 -0.00001 0.00000 0.00008 0.00008 2.09685 D25 -2.09677 0.00001 0.00000 -0.00008 -0.00008 -2.09685 D26 2.01586 0.00000 0.00000 0.00000 0.00000 2.01586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17055 0.00000 0.00000 -0.00007 -0.00007 2.17048 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01586 0.00000 0.00000 0.00000 0.00000 -2.01586 D31 1.13079 -0.00003 0.00000 -0.00027 -0.00027 1.13052 D32 -1.63919 0.00001 0.00000 0.00107 0.00107 -1.63813 D33 3.07181 0.00002 0.00000 -0.00028 -0.00028 3.07153 D34 0.30183 0.00006 0.00000 0.00106 0.00106 0.30289 D35 -0.60027 -0.00003 0.00000 -0.00024 -0.00024 -0.60051 D36 2.91294 0.00000 0.00000 0.00109 0.00109 2.91403 D37 -1.13066 0.00003 0.00000 0.00015 0.00015 -1.13050 D38 0.60016 0.00001 0.00000 0.00023 0.00023 0.60039 D39 -3.07107 -0.00002 0.00000 -0.00094 -0.00094 -3.07201 D40 1.63932 0.00000 0.00000 -0.00118 -0.00118 1.63814 D41 -2.91305 -0.00003 0.00000 -0.00111 -0.00111 -2.91416 D42 -0.30109 -0.00006 0.00000 -0.00228 -0.00228 -0.30337 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-3.292801D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 3.226 1.5527 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5527 3.226 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3666 64.1132 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8737 121.8239 112.8471 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6478 121.8666 112.7338 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3819 108.8308 112.3186 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0169 98.0706 111.2029 -DE/DX = 0.0001 ! ! A6 A(7,1,8) 114.7027 116.3092 107.7137 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6686 124.8139 124.8139 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 117.4753 119.6788 115.4995 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4737 115.4995 119.6788 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3813 100.0 64.1132 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.86 112.8471 121.8239 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.647 112.7338 121.8666 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3897 112.3186 108.8308 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0371 111.2029 98.0706 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6947 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3813 100.0 64.1132 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0371 111.2029 98.0706 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3897 112.3186 108.8308 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.647 112.7338 121.8666 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.86 112.8471 121.8239 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6947 107.7137 116.3092 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6686 124.8139 124.8139 -DE/DX = 0.0001 ! ! A23 A(4,5,14) 117.4737 115.4995 119.6788 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4753 119.6788 115.4995 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3666 64.1132 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3819 108.8308 112.3186 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0169 98.0706 111.2029 -DE/DX = 0.0001 ! ! A28 A(5,6,15) 118.8737 121.8239 112.8471 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6478 121.8666 112.7338 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7027 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7818 95.8753 114.6684 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.926 -83.0608 -64.3075 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.3865 -1.079 -4.8521 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 166.9057 179.9849 176.172 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 175.9592 179.1028 -127.163 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 17.2514 0.1668 53.8611 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1457 -116.986 -119.9058 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3501 121.5931 119.2951 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 120.1457 116.986 119.9058 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.5042 -121.4209 -120.7992 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.3501 -121.5931 -119.2951 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.5042 121.4209 120.7992 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7893 -114.6684 -95.8753 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.3927 4.8521 1.079 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.0017 127.163 -179.1028 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.9189 64.3075 83.0608 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -166.8992 -176.172 -179.9849 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -17.2936 -53.8611 -0.1668 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.3635 -119.2951 -121.5931 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 120.1363 119.9058 116.986 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1363 -119.9058 -116.986 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.5002 120.7992 121.4209 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.3635 119.2951 121.5931 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.5002 -120.7992 -121.4209 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7893 114.6684 95.8753 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.9189 -64.3075 -83.0608 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.0017 -127.163 179.1028 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 17.2936 53.8611 0.1668 -DE/DX = 0.0001 ! ! D35 D(13,4,5,6) -34.3927 -4.8521 -1.079 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 166.8992 176.172 179.9849 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7818 -95.8753 -114.6684 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.3865 1.079 4.8521 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -175.9592 -179.1028 127.163 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.926 83.0608 64.3075 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.9057 -179.9849 -176.172 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.2514 -0.1668 -53.8611 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867468 -2.246436 1.391668 2 6 0 -0.562742 -0.950321 1.759517 3 6 0 -0.649071 0.097336 0.863171 4 6 0 0.850245 -0.369831 -0.590567 5 6 0 1.384571 -1.557079 -0.128600 6 6 0 0.632377 -2.713769 -0.062584 7 1 0 -1.650617 -2.411806 0.675244 8 1 0 -0.726960 -3.045368 2.095427 9 1 0 0.063566 -0.813717 2.624208 10 1 0 -1.418862 0.076810 0.114194 11 1 0 -0.343052 1.081441 1.165189 12 1 0 1.444356 0.524508 -0.567884 13 1 0 0.116961 -0.401732 -1.374941 14 1 0 2.260888 -1.498374 0.493681 15 1 0 -0.114471 -2.890449 -0.814206 16 1 0 1.060456 -3.602304 0.362347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412524 1.381476 0.000000 4 C 3.225126 2.802927 2.139988 0.000000 5 C 2.803232 2.779419 2.802927 1.381476 0.000000 6 C 2.140744 2.803232 3.225126 2.412524 1.381335 7 H 1.074213 2.120155 2.708173 3.467888 3.254088 8 H 1.073924 2.128151 3.376553 4.106171 3.408793 9 H 2.106814 1.076388 2.106922 3.339263 3.142546 10 H 2.708034 2.120148 1.074228 2.417648 3.253886 11 H 3.376548 2.128274 1.073930 2.571542 3.408865 12 H 4.106398 3.408865 2.571542 1.073930 2.128274 13 H 3.467876 3.253886 2.417648 1.074228 2.120148 14 H 3.339550 3.142546 3.339263 2.106922 1.076388 15 H 2.418188 3.254088 3.467888 2.708173 2.120155 16 H 2.571920 3.408793 4.106171 3.376553 2.128151 6 7 8 9 10 6 C 0.000000 7 H 2.418188 0.000000 8 H 2.571920 1.808719 0.000000 9 H 3.339550 3.048077 2.425862 0.000000 10 H 3.467876 2.561581 3.761916 3.048081 0.000000 11 H 4.106398 3.761987 4.247739 2.426046 1.808657 12 H 3.376548 4.443665 4.954983 3.726510 2.977193 13 H 2.708034 3.371644 4.443475 4.020669 2.192094 14 H 2.106814 4.020845 3.726395 3.136260 4.020669 15 H 1.074213 2.192556 2.977433 4.020845 3.371644 16 H 1.073924 2.977433 2.551196 3.726395 4.443475 11 12 13 14 15 11 H 0.000000 12 H 2.551185 0.000000 13 H 2.977193 1.808657 0.000000 14 H 3.726510 2.426046 3.048081 0.000000 15 H 4.443665 3.761987 2.561581 3.048077 0.000000 16 H 4.954983 4.247739 3.761916 2.425862 1.808719 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070372 2 6 0 -0.414104 0.000017 1.389710 3 6 0 0.178446 -1.206275 1.069994 4 6 0 0.178446 -1.206275 -1.069994 5 6 0 -0.414104 0.000017 -1.389710 6 6 0 0.178446 1.206249 -1.070372 7 1 0 1.249751 1.280855 1.096278 8 1 0 -0.340439 2.123829 1.275598 9 1 0 -1.475601 0.000003 1.568130 10 1 0 1.249774 -1.280726 1.096047 11 1 0 -0.340209 -2.123909 1.275592 12 1 0 -0.340209 -2.123909 -1.275592 13 1 0 1.249774 -1.280726 -1.096047 14 1 0 -1.475601 0.000003 -1.568130 15 1 0 1.249751 1.280855 -1.096278 16 1 0 -0.340439 2.123829 -1.275598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353353 3.7581455 2.3802056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14573 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46721 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86643 1.97376 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342008 0.439433 -0.105890 -0.020032 -0.032947 0.080919 2 C 0.439433 5.282053 0.439037 -0.032994 -0.086026 -0.032947 3 C -0.105890 0.439037 5.342134 0.081407 -0.032994 -0.020032 4 C -0.020032 -0.032994 0.081407 5.342134 0.439037 -0.105890 5 C -0.032947 -0.086026 -0.032994 0.439037 5.282053 0.439433 6 C 0.080919 -0.032947 -0.020032 -0.105890 0.439433 5.342008 7 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 8 H 0.392457 -0.044242 0.003247 0.000121 0.000419 -0.009485 9 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 10 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 11 H 0.003247 -0.044220 0.392445 -0.009519 0.000419 0.000121 12 H 0.000121 0.000419 -0.009519 0.392445 -0.044220 0.003247 13 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 14 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 15 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 16 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392457 7 8 9 10 11 12 1 C 0.395243 0.392457 -0.043395 0.000920 0.003247 0.000121 2 C -0.054296 -0.044242 0.407760 -0.054301 -0.044220 0.000419 3 C 0.000917 0.003247 -0.043394 0.395222 0.392445 -0.009519 4 C 0.000331 0.000121 0.000471 -0.016291 -0.009519 0.392445 5 C -0.000079 0.000419 -0.000298 -0.000075 0.000419 -0.044220 6 C -0.016244 -0.009485 0.000471 0.000332 0.000121 0.003247 7 H 0.477298 -0.023468 0.002368 0.001742 -0.000029 -0.000004 8 H -0.023468 0.468327 -0.002363 -0.000029 -0.000059 -0.000001 9 H 0.002368 -0.002363 0.469524 0.002369 -0.002362 -0.000007 10 H 0.001742 -0.000029 0.002369 0.477354 -0.023467 0.000227 11 H -0.000029 -0.000059 -0.002362 -0.023467 0.468344 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468344 13 H -0.000069 -0.000004 -0.000006 -0.001576 0.000227 -0.023467 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002362 15 H -0.001572 0.000225 -0.000006 -0.000069 -0.000004 -0.000029 16 H 0.000225 -0.000080 -0.000007 -0.000004 -0.000001 -0.000059 13 14 15 16 1 C 0.000332 0.000471 -0.016244 -0.009485 2 C -0.000075 -0.000298 -0.000079 0.000419 3 C -0.016291 0.000471 0.000331 0.000121 4 C 0.395222 -0.043394 0.000917 0.003247 5 C -0.054301 0.407760 -0.054296 -0.044242 6 C 0.000920 -0.043395 0.395243 0.392457 7 H -0.000069 -0.000006 -0.001572 0.000225 8 H -0.000004 -0.000007 0.000225 -0.000080 9 H -0.000006 0.000041 -0.000006 -0.000007 10 H -0.001576 -0.000006 -0.000069 -0.000004 11 H 0.000227 -0.000007 -0.000004 -0.000001 12 H -0.023467 -0.002362 -0.000029 -0.000059 13 H 0.477354 0.002369 0.001742 -0.000029 14 H 0.002369 0.469524 0.002368 -0.002363 15 H 0.001742 0.002368 0.477298 -0.023468 16 H -0.000029 -0.002363 -0.023468 0.468327 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427212 4 C -0.427212 5 C -0.219642 6 C -0.427159 7 H 0.217642 8 H 0.214942 9 H 0.208832 10 H 0.217652 11 H 0.214945 12 H 0.214945 13 H 0.217652 14 H 0.208832 15 H 0.217642 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 Electronic spatial extent (au): = 587.8030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8230 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7536 YY= 3.1765 ZZ= -5.9301 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4135 YYY= 0.0032 ZZZ= 0.0000 XYY= -1.4219 XXY= 0.0020 XXZ= 0.0000 XZZ= -2.2580 YZZ= -0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1442 YYYY= -307.7262 ZZZZ= -435.2124 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9845 YYZZ= -116.5106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305920414D+02 E-N=-9.960073109682D+02 KE= 2.312136662420D+02 Symmetry A' KE= 1.154365993589D+02 Symmetry A" KE= 1.157770668830D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|JCW311|11-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||optimisation_boatTS_qst 2||0,1|C,-0.8674682964,-2.2464363724,1.3916678343|C,-0.5627421261,-0.9 503212921,1.7595172433|C,-0.6490711811,0.0973356673,0.8631708909|C,0.8 502445923,-0.369831412,-0.5905674|C,1.3845712985,-1.5570785485,-0.1286 000833|C,0.6323774259,-2.7137685769,-0.0625842957|H,-1.6506169458,-2.4 118057034,0.6752435587|H,-0.7269597952,-3.0453682309,2.0954273733|H,0. 0635655512,-0.8137168449,2.6242076556|H,-1.4188616882,0.0768098837,0.1 141936776|H,-0.3430524105,1.081441229,1.1651889835|H,1.4443556799,0.52 4508372,-0.567883948|H,0.1169606103,-0.4017321489,-1.3749413818|H,2.26 08884917,-1.4983737789,0.493680816|H,-0.1144707022,-2.8904486729,-0.81 42055983|H,1.0604561801,-3.6023035447,0.3623467967||Version=EM64W-G09R evD.01|State=1-A'|HF=-231.602802|RMSD=9.174e-009|RMSF=7.087e-005|Dipol e=-0.0439623,-0.0057454,-0.0434942|Quadrupole=-1.119251,2.0364124,-0.9 171614,1.015333,3.0665249,-1.0240791|PG=CS [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:18:28 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" ------------------------ optimisation_boatTS_qst2 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8674682964,-2.2464363724,1.3916678343 C,0,-0.5627421261,-0.9503212921,1.7595172433 C,0,-0.6490711811,0.0973356673,0.8631708909 C,0,0.8502445923,-0.369831412,-0.5905674 C,0,1.3845712985,-1.5570785485,-0.1286000833 C,0,0.6323774259,-2.7137685769,-0.0625842957 H,0,-1.6506169458,-2.4118057034,0.6752435587 H,0,-0.7269597952,-3.0453682309,2.0954273733 H,0,0.0635655512,-0.8137168449,2.6242076556 H,0,-1.4188616882,0.0768098837,0.1141936776 H,0,-0.3430524105,1.081441229,1.1651889835 H,0,1.4443556799,0.524508372,-0.567883948 H,0,0.1169606103,-0.4017321489,-1.3749413818 H,0,2.2608884917,-1.4983737789,0.493680816 H,0,-0.1144707022,-2.8904486729,-0.8142055983 H,0,1.0604561801,-3.6023035447,0.3623467967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8737 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.6478 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3819 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.0169 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.7027 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6686 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4753 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4737 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3813 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.86 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.647 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3897 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0371 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6947 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3813 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0371 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3897 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.647 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.86 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6947 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6686 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4737 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4753 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3666 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0169 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8737 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6478 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.7027 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7818 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.926 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -34.3865 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 166.9057 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 175.9592 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 17.2514 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.1457 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.3501 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 120.1457 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.5042 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -124.3501 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 115.5042 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7893 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.3927 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.0017 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.9189 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -166.8992 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -17.2936 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -124.3635 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 120.1363 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 115.5002 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.3635 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -115.5002 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7893 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.9189 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 176.0017 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 17.2936 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.3927 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 166.8992 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7818 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.3865 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -175.9592 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.926 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -166.9057 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -17.2514 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867468 -2.246436 1.391668 2 6 0 -0.562742 -0.950321 1.759517 3 6 0 -0.649071 0.097336 0.863171 4 6 0 0.850245 -0.369831 -0.590567 5 6 0 1.384571 -1.557079 -0.128600 6 6 0 0.632377 -2.713769 -0.062584 7 1 0 -1.650617 -2.411806 0.675244 8 1 0 -0.726960 -3.045368 2.095427 9 1 0 0.063566 -0.813717 2.624208 10 1 0 -1.418862 0.076810 0.114194 11 1 0 -0.343052 1.081441 1.165189 12 1 0 1.444356 0.524508 -0.567884 13 1 0 0.116961 -0.401732 -1.374941 14 1 0 2.260888 -1.498374 0.493681 15 1 0 -0.114471 -2.890449 -0.814206 16 1 0 1.060456 -3.602304 0.362347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381335 0.000000 3 C 2.412524 1.381476 0.000000 4 C 3.225126 2.802927 2.139988 0.000000 5 C 2.803232 2.779419 2.802927 1.381476 0.000000 6 C 2.140744 2.803232 3.225126 2.412524 1.381335 7 H 1.074213 2.120155 2.708173 3.467888 3.254088 8 H 1.073924 2.128151 3.376553 4.106171 3.408793 9 H 2.106814 1.076388 2.106922 3.339263 3.142546 10 H 2.708034 2.120148 1.074228 2.417648 3.253886 11 H 3.376548 2.128274 1.073930 2.571542 3.408865 12 H 4.106398 3.408865 2.571542 1.073930 2.128274 13 H 3.467876 3.253886 2.417648 1.074228 2.120148 14 H 3.339550 3.142546 3.339263 2.106922 1.076388 15 H 2.418188 3.254088 3.467888 2.708173 2.120155 16 H 2.571920 3.408793 4.106171 3.376553 2.128151 6 7 8 9 10 6 C 0.000000 7 H 2.418188 0.000000 8 H 2.571920 1.808719 0.000000 9 H 3.339550 3.048077 2.425862 0.000000 10 H 3.467876 2.561581 3.761916 3.048081 0.000000 11 H 4.106398 3.761987 4.247739 2.426046 1.808657 12 H 3.376548 4.443665 4.954983 3.726510 2.977193 13 H 2.708034 3.371644 4.443475 4.020669 2.192094 14 H 2.106814 4.020845 3.726395 3.136260 4.020669 15 H 1.074213 2.192556 2.977433 4.020845 3.371644 16 H 1.073924 2.977433 2.551196 3.726395 4.443475 11 12 13 14 15 11 H 0.000000 12 H 2.551185 0.000000 13 H 2.977193 1.808657 0.000000 14 H 3.726510 2.426046 3.048081 0.000000 15 H 4.443665 3.761987 2.561581 3.048077 0.000000 16 H 4.954983 4.247739 3.761916 2.425862 1.808719 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178446 1.206249 1.070372 2 6 0 -0.414104 0.000017 1.389710 3 6 0 0.178446 -1.206275 1.069994 4 6 0 0.178446 -1.206275 -1.069994 5 6 0 -0.414104 0.000017 -1.389710 6 6 0 0.178446 1.206249 -1.070372 7 1 0 1.249751 1.280855 1.096278 8 1 0 -0.340439 2.123829 1.275598 9 1 0 -1.475601 0.000003 1.568130 10 1 0 1.249774 -1.280726 1.096047 11 1 0 -0.340209 -2.123909 1.275592 12 1 0 -0.340209 -2.123909 -1.275592 13 1 0 1.249774 -1.280726 -1.096047 14 1 0 -1.475601 0.000003 -1.568130 15 1 0 1.249751 1.280855 -1.096278 16 1 0 -0.340439 2.123829 -1.275598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353353 3.7581455 2.3802056 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8305920414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\boatTS_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802001 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.28D-03 6.15D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.32D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.91D-12 5.54D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.16D-13 1.81D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.85D-03 2.15D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.08D-05 1.64D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.37D-07 1.50D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.21D-09 1.95D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.62D-11 1.22D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.52D-13 1.13D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.03D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03910 -0.94463 -0.87850 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56351 -0.54063 -0.52300 -0.50442 -0.48510 Alpha occ. eigenvalues -- -0.47672 -0.31332 -0.29215 Alpha virt. eigenvalues -- 0.14573 0.17058 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34064 0.35699 0.37646 0.38689 Alpha virt. eigenvalues -- 0.38930 0.42539 0.43030 0.48116 0.53558 Alpha virt. eigenvalues -- 0.59318 0.63301 0.84113 0.87171 0.96819 Alpha virt. eigenvalues -- 0.96903 0.98626 1.00484 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08301 1.09460 1.12963 1.16196 1.18649 Alpha virt. eigenvalues -- 1.25688 1.25812 1.31750 1.32588 1.32657 Alpha virt. eigenvalues -- 1.36842 1.37300 1.37380 1.40840 1.41336 Alpha virt. eigenvalues -- 1.43866 1.46721 1.47407 1.61227 1.78582 Alpha virt. eigenvalues -- 1.84897 1.86643 1.97376 2.11121 2.63433 Alpha virt. eigenvalues -- 2.69600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342008 0.439433 -0.105890 -0.020032 -0.032947 0.080919 2 C 0.439433 5.282053 0.439037 -0.032994 -0.086026 -0.032947 3 C -0.105890 0.439037 5.342134 0.081407 -0.032994 -0.020032 4 C -0.020032 -0.032994 0.081407 5.342134 0.439037 -0.105890 5 C -0.032947 -0.086026 -0.032994 0.439037 5.282053 0.439433 6 C 0.080919 -0.032947 -0.020032 -0.105890 0.439433 5.342008 7 H 0.395243 -0.054296 0.000917 0.000331 -0.000079 -0.016244 8 H 0.392457 -0.044242 0.003247 0.000121 0.000419 -0.009485 9 H -0.043395 0.407760 -0.043394 0.000471 -0.000298 0.000471 10 H 0.000920 -0.054301 0.395222 -0.016291 -0.000075 0.000332 11 H 0.003247 -0.044220 0.392445 -0.009519 0.000419 0.000121 12 H 0.000121 0.000419 -0.009519 0.392445 -0.044220 0.003247 13 H 0.000332 -0.000075 -0.016291 0.395222 -0.054301 0.000920 14 H 0.000471 -0.000298 0.000471 -0.043394 0.407760 -0.043395 15 H -0.016244 -0.000079 0.000331 0.000917 -0.054296 0.395243 16 H -0.009485 0.000419 0.000121 0.003247 -0.044242 0.392457 7 8 9 10 11 12 1 C 0.395243 0.392457 -0.043395 0.000920 0.003247 0.000121 2 C -0.054296 -0.044242 0.407760 -0.054301 -0.044220 0.000419 3 C 0.000917 0.003247 -0.043394 0.395222 0.392445 -0.009519 4 C 0.000331 0.000121 0.000471 -0.016291 -0.009519 0.392445 5 C -0.000079 0.000419 -0.000298 -0.000075 0.000419 -0.044220 6 C -0.016244 -0.009485 0.000471 0.000332 0.000121 0.003247 7 H 0.477298 -0.023468 0.002368 0.001742 -0.000029 -0.000004 8 H -0.023468 0.468327 -0.002363 -0.000029 -0.000059 -0.000001 9 H 0.002368 -0.002363 0.469524 0.002369 -0.002362 -0.000007 10 H 0.001742 -0.000029 0.002369 0.477354 -0.023467 0.000227 11 H -0.000029 -0.000059 -0.002362 -0.023467 0.468344 -0.000080 12 H -0.000004 -0.000001 -0.000007 0.000227 -0.000080 0.468344 13 H -0.000069 -0.000004 -0.000006 -0.001576 0.000227 -0.023467 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 -0.002362 15 H -0.001572 0.000225 -0.000006 -0.000069 -0.000004 -0.000029 16 H 0.000225 -0.000080 -0.000007 -0.000004 -0.000001 -0.000059 13 14 15 16 1 C 0.000332 0.000471 -0.016244 -0.009485 2 C -0.000075 -0.000298 -0.000079 0.000419 3 C -0.016291 0.000471 0.000331 0.000121 4 C 0.395222 -0.043394 0.000917 0.003247 5 C -0.054301 0.407760 -0.054296 -0.044242 6 C 0.000920 -0.043395 0.395243 0.392457 7 H -0.000069 -0.000006 -0.001572 0.000225 8 H -0.000004 -0.000007 0.000225 -0.000080 9 H -0.000006 0.000041 -0.000006 -0.000007 10 H -0.001576 -0.000006 -0.000069 -0.000004 11 H 0.000227 -0.000007 -0.000004 -0.000001 12 H -0.023467 -0.002362 -0.000029 -0.000059 13 H 0.477354 0.002369 0.001742 -0.000029 14 H 0.002369 0.469524 0.002368 -0.002363 15 H 0.001742 0.002368 0.477298 -0.023468 16 H -0.000029 -0.002363 -0.023468 0.468327 Mulliken charges: 1 1 C -0.427159 2 C -0.219642 3 C -0.427212 4 C -0.427212 5 C -0.219642 6 C -0.427159 7 H 0.217642 8 H 0.214942 9 H 0.208832 10 H 0.217652 11 H 0.214945 12 H 0.214945 13 H 0.217652 14 H 0.208832 15 H 0.217642 16 H 0.214942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005425 2 C -0.010810 3 C 0.005385 4 C 0.005385 5 C -0.010810 6 C 0.005425 APT charges: 1 1 C 0.064054 2 C -0.168514 3 C 0.064245 4 C 0.064245 5 C -0.168514 6 C 0.064054 7 H 0.003786 8 H 0.004960 9 H 0.022930 10 H 0.003697 11 H 0.004842 12 H 0.004842 13 H 0.003697 14 H 0.022930 15 H 0.003786 16 H 0.004960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072800 2 C -0.145584 3 C 0.072784 4 C 0.072784 5 C -0.145584 6 C 0.072800 Electronic spatial extent (au): = 587.8030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1579 Y= 0.0001 Z= 0.0000 Tot= 0.1579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1392 YY= -35.7163 ZZ= -44.8230 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7536 YY= 3.1765 ZZ= -5.9302 XY= 0.0005 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4135 YYY= 0.0032 ZZZ= 0.0000 XYY= -1.4219 XXY= 0.0020 XXZ= 0.0000 XZZ= -2.2580 YZZ= -0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1442 YYYY= -307.7262 ZZZZ= -435.2124 XXXY= 0.0036 XXXZ= 0.0000 YYYX= 0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2214 XXZZ= -75.9845 YYZZ= -116.5106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0029 N-N= 2.288305920414D+02 E-N=-9.960073109227D+02 KE= 2.312136662234D+02 Symmetry A' KE= 1.154365993495D+02 Symmetry A" KE= 1.157770668739D+02 Exact polarizability: 50.331 0.008 74.244 0.000 0.000 63.761 Approx polarizability: 47.590 0.013 74.167 0.000 0.000 59.548 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9413 -4.6266 -0.0018 -0.0009 -0.0006 2.5667 Low frequencies --- 3.1429 155.1789 382.0311 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3263354 1.1496370 6.2292124 Diagonal vibrational hyperpolarizability: -0.5460126 -0.0940662 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.9413 155.1788 382.0311 Red. masses -- 8.4432 2.2251 5.3996 Frc consts -- 3.5096 0.0316 0.4643 IR Inten -- 1.5820 0.0000 0.0608 Raman Activ -- 27.0474 0.1950 42.4107 Depolar (P) -- 0.7500 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 8 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 9 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 10 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 11 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 12 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 13 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 15 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 16 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1814 441.8854 459.3514 Red. masses -- 4.5454 2.1409 2.1539 Frc consts -- 0.4182 0.2463 0.2678 IR Inten -- 0.0001 12.1183 0.0038 Raman Activ -- 21.1186 18.2293 1.8069 Depolar (P) -- 0.7500 0.7500 0.1140 Depolar (U) -- 0.8571 0.8571 0.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 0.09 0.00 0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 -0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 0.09 0.00 0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 -0.09 0.00 0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 -0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 -0.09 0.00 0.08 -0.05 0.05 0.07 7 1 0.04 0.17 0.22 0.09 -0.06 0.24 -0.06 0.20 -0.18 8 1 0.04 0.16 0.23 0.09 0.00 0.04 -0.14 -0.02 0.03 9 1 0.00 0.17 0.00 -0.07 0.00 -0.54 0.17 0.00 0.47 10 1 -0.04 0.17 -0.22 0.09 0.06 0.24 -0.06 -0.20 -0.18 11 1 -0.04 0.16 -0.23 0.09 0.00 0.04 -0.14 0.02 0.03 12 1 0.04 -0.16 -0.23 -0.09 0.00 0.04 -0.14 0.02 -0.03 13 1 0.04 -0.17 -0.22 -0.09 -0.06 0.24 -0.06 -0.20 0.18 14 1 0.00 -0.17 0.00 0.07 0.00 -0.54 0.17 0.00 -0.47 15 1 -0.04 -0.17 0.22 -0.09 0.06 0.24 -0.06 0.20 0.18 16 1 -0.04 -0.16 0.23 -0.09 0.00 0.04 -0.14 -0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8914 494.2576 858.5977 Red. masses -- 1.7179 1.8141 1.4367 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.8252 0.0416 0.1295 Raman Activ -- 0.6246 8.2040 5.1504 Depolar (P) -- 0.7500 0.1974 0.7311 Depolar (U) -- 0.8571 0.3297 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 0.02 -0.09 -0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 -0.08 0.00 0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.01 0.02 0.09 -0.05 0.01 0.04 0.00 4 6 0.03 0.09 0.01 0.02 0.09 0.05 0.01 0.04 0.00 5 6 -0.12 0.00 -0.03 -0.08 0.00 -0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.01 0.02 -0.09 0.05 0.01 -0.03 0.00 7 1 -0.05 0.36 0.09 0.04 -0.32 -0.12 0.01 0.08 0.22 8 1 -0.28 -0.04 -0.03 0.25 0.03 0.01 -0.13 -0.03 -0.38 9 1 0.10 0.00 -0.13 -0.04 0.00 0.31 -0.07 0.00 -0.23 10 1 -0.05 -0.36 0.09 0.04 0.32 -0.12 0.00 -0.08 0.21 11 1 -0.28 0.04 -0.03 0.25 -0.03 0.01 -0.12 0.03 -0.38 12 1 0.28 -0.04 -0.03 0.25 -0.03 -0.01 -0.12 0.03 0.38 13 1 0.05 0.36 0.09 0.04 0.32 0.12 0.00 -0.08 -0.21 14 1 -0.10 0.00 -0.13 -0.04 0.00 -0.31 -0.07 0.00 0.23 15 1 0.05 -0.36 0.09 0.04 -0.32 0.12 0.01 0.08 -0.22 16 1 0.28 0.04 -0.03 0.25 0.03 -0.01 -0.13 -0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.1415 872.2346 886.2468 Red. masses -- 1.2610 1.4577 1.0875 Frc consts -- 0.5561 0.6534 0.5033 IR Inten -- 15.5440 71.5035 7.5966 Raman Activ -- 1.1173 6.2509 0.6495 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 8 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 9 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 10 1 0.03 -0.12 0.38 0.02 -0.02 0.12 -0.01 0.18 -0.18 11 1 -0.05 0.06 0.28 -0.04 -0.01 -0.38 0.20 -0.07 0.37 12 1 -0.05 0.06 -0.28 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 1 0.03 -0.12 -0.38 -0.02 0.02 0.12 -0.01 0.18 0.18 14 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 15 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 16 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 13 14 15 A" A" A' Frequencies -- 981.1773 1085.0788 1106.0097 Red. masses -- 1.2291 1.0425 1.8260 Frc consts -- 0.6972 0.7232 1.3161 IR Inten -- 0.0001 0.0001 2.6323 Raman Activ -- 0.7698 3.8105 7.0471 Depolar (P) -- 0.7500 0.7500 0.0515 Depolar (U) -- 0.8571 0.8571 0.0979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 8 1 0.19 0.11 0.27 -0.15 -0.15 0.25 -0.23 -0.20 -0.18 9 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 10 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 11 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 12 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 13 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 15 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 16 1 -0.19 -0.11 0.27 0.15 0.15 0.25 -0.23 -0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1858 1131.2264 1160.5513 Red. masses -- 1.0767 1.9125 1.2583 Frc consts -- 0.7946 1.4420 0.9985 IR Inten -- 0.2054 26.5103 0.1513 Raman Activ -- 0.0001 0.1112 19.3569 Depolar (P) -- 0.3972 0.7500 0.3175 Depolar (U) -- 0.5685 0.8571 0.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 8 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 9 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 10 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 11 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 12 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 13 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 14 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 15 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 16 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5526 1188.0763 1197.9010 Red. masses -- 1.2208 1.2204 1.2365 Frc consts -- 0.9721 1.0149 1.0454 IR Inten -- 31.5058 0.0000 0.0025 Raman Activ -- 2.9912 5.5013 6.9261 Depolar (P) -- 0.7500 0.1519 0.7500 Depolar (U) -- 0.8571 0.2637 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 0.04 0.00 0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 -0.03 0.02 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 0.03 -0.02 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 -0.04 0.00 0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 0.03 0.02 -0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.03 -0.02 -0.09 0.03 0.02 0.38 0.00 -0.02 0.37 8 1 0.02 -0.07 0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 9 1 -0.05 0.00 -0.46 0.03 0.00 0.44 0.00 0.02 0.00 10 1 -0.03 0.02 -0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 11 1 0.02 0.07 0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 12 1 -0.02 -0.07 0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 13 1 0.03 -0.02 -0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 14 1 0.05 0.00 -0.46 0.03 0.00 -0.44 0.00 -0.02 0.00 15 1 0.03 0.02 -0.09 0.03 0.02 -0.38 0.00 0.02 0.37 16 1 -0.02 0.07 0.35 0.02 0.06 0.03 -0.04 0.05 0.33 22 23 24 A" A' A" Frequencies -- 1218.2198 1396.3709 1403.1155 Red. masses -- 1.2711 1.4485 2.0924 Frc consts -- 1.1114 1.6641 2.4271 IR Inten -- 20.4015 3.4899 2.1103 Raman Activ -- 3.2235 7.0376 2.5996 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.01 0.06 -0.44 -0.05 -0.19 0.23 0.07 0.41 -0.06 8 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 9 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 10 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 11 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 12 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 13 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 14 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 15 1 0.01 -0.06 -0.44 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 16 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6686 1423.4285 1582.9886 Red. masses -- 1.8760 1.3465 1.3354 Frc consts -- 2.2214 1.6074 1.9717 IR Inten -- 0.1057 0.0000 10.4313 Raman Activ -- 9.9462 8.9147 0.0181 Depolar (P) -- 0.0502 0.7500 0.7474 Depolar (U) -- 0.0956 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.08 0.01 0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 -0.08 0.01 -0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.08 -0.01 -0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.39 0.20 -0.05 -0.20 0.03 0.03 -0.15 -0.01 8 1 0.06 0.08 -0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 9 1 0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 -0.06 0.39 0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 11 1 0.06 -0.08 -0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 12 1 0.06 -0.08 0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 13 1 -0.06 0.39 -0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 14 1 0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 -0.06 -0.39 -0.20 0.05 0.20 0.03 0.03 -0.15 0.01 16 1 0.06 0.08 0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 28 29 30 A" A" A' Frequencies -- 1599.7107 1671.4303 1687.0059 Red. masses -- 1.1982 1.2694 1.4901 Frc consts -- 1.8066 2.0895 2.4987 IR Inten -- 0.0000 0.5731 0.4970 Raman Activ -- 9.3542 3.5301 22.7524 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.04 -0.06 0.01 0.01 0.06 0.02 2 6 0.00 0.08 0.00 0.03 0.00 -0.02 0.01 -0.10 0.00 3 6 -0.03 0.01 0.00 -0.04 0.06 0.01 -0.03 0.09 -0.01 4 6 0.03 -0.01 0.00 0.04 -0.06 0.01 -0.03 0.09 0.01 5 6 0.00 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.10 0.00 6 6 -0.03 -0.01 0.00 0.04 0.06 0.01 0.01 0.06 -0.02 7 1 0.04 -0.26 -0.05 -0.06 0.32 0.04 0.03 -0.25 -0.07 8 1 -0.30 -0.19 0.03 0.33 0.16 -0.03 -0.18 -0.04 -0.06 9 1 0.00 -0.29 0.00 0.04 0.00 0.00 0.01 0.24 0.00 10 1 -0.04 -0.26 0.05 -0.06 -0.32 0.04 -0.07 -0.41 0.11 11 1 0.30 -0.19 -0.03 0.33 -0.16 -0.03 0.35 -0.11 0.06 12 1 -0.30 0.19 -0.03 -0.33 0.16 -0.03 0.35 -0.11 -0.06 13 1 0.04 0.26 0.05 0.06 0.32 0.04 -0.07 -0.41 -0.11 14 1 0.00 0.29 0.00 -0.04 0.00 0.00 0.01 0.24 0.00 15 1 -0.04 0.26 -0.05 0.06 -0.32 0.04 0.03 -0.25 0.07 16 1 0.30 0.19 0.03 -0.33 -0.16 -0.03 -0.18 -0.04 0.06 31 32 33 A' A" A" Frequencies -- 1687.1460 1747.6078 3301.9604 Red. masses -- 1.2521 2.8566 1.0715 Frc consts -- 2.0999 5.1403 6.8829 IR Inten -- 8.0213 0.0000 0.5145 Raman Activ -- 11.1868 22.4613 20.9450 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.03 0.12 -0.02 0.00 -0.02 0.00 2 6 0.02 0.02 -0.02 0.00 -0.22 0.00 -0.05 0.00 0.01 3 6 -0.03 0.04 0.01 -0.03 0.12 0.02 -0.01 0.02 0.00 4 6 -0.03 0.04 -0.01 0.03 -0.12 0.02 0.01 -0.02 0.00 5 6 0.02 0.02 0.02 0.00 0.22 0.00 0.05 0.00 0.01 6 6 -0.04 -0.07 0.00 -0.03 -0.12 -0.02 0.00 0.02 0.00 7 1 -0.07 0.38 0.08 0.08 -0.30 -0.01 0.17 0.01 0.00 8 1 0.38 0.17 0.00 -0.20 0.00 -0.01 -0.12 0.21 0.04 9 1 0.03 -0.05 0.00 0.00 0.38 0.00 0.54 0.00 -0.09 10 1 -0.05 -0.24 0.04 -0.07 -0.30 0.01 0.19 -0.01 0.00 11 1 0.27 -0.14 -0.03 0.20 0.00 0.01 -0.13 -0.22 0.05 12 1 0.27 -0.14 0.03 -0.20 0.00 0.01 0.13 0.22 0.05 13 1 -0.05 -0.24 -0.04 0.07 0.30 0.01 -0.19 0.01 0.00 14 1 0.03 -0.05 0.00 0.00 -0.38 0.00 -0.54 0.00 -0.09 15 1 -0.07 0.38 -0.08 -0.08 0.30 -0.01 -0.17 -0.01 0.00 16 1 0.38 0.17 0.00 0.20 0.00 -0.01 0.12 -0.21 0.04 34 35 36 A" A' A" Frequencies -- 3303.0190 3307.1908 3309.0644 Red. masses -- 1.0590 1.0817 1.0748 Frc consts -- 6.8069 6.9705 6.9344 IR Inten -- 0.0066 27.3580 30.9801 Raman Activ -- 26.9230 77.8964 1.9955 Depolar (P) -- 0.7500 0.6977 0.7500 Depolar (U) -- 0.8571 0.8219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 3 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 4 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 6 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 7 1 0.39 0.02 0.00 0.06 0.00 0.00 0.36 0.02 0.00 8 1 -0.16 0.26 0.05 -0.09 0.15 0.03 -0.10 0.18 0.03 9 1 0.02 0.00 0.00 0.64 0.00 -0.11 -0.40 0.00 0.07 10 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 11 1 0.15 0.26 -0.05 -0.09 -0.15 0.03 -0.10 -0.17 0.03 12 1 -0.15 -0.26 -0.05 -0.09 -0.15 -0.03 0.10 0.17 0.03 13 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 14 1 -0.02 0.00 0.00 0.64 0.00 0.11 0.40 0.00 0.07 15 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.36 -0.02 0.00 16 1 0.16 -0.26 0.05 -0.09 0.15 -0.03 0.10 -0.18 0.03 37 38 39 A' A' A" Frequencies -- 3317.6328 3324.7581 3379.9534 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8461 6.9317 7.5054 IR Inten -- 30.9596 1.1240 0.0005 Raman Activ -- 0.3079 361.5558 23.3414 Depolar (P) -- 0.6734 0.0784 0.7500 Depolar (U) -- 0.8048 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.36 0.02 0.00 0.36 0.02 0.00 -0.30 -0.02 0.00 8 1 -0.17 0.29 0.06 -0.16 0.26 0.06 -0.19 0.33 0.07 9 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 10 1 -0.37 0.02 0.00 0.35 -0.02 0.00 0.31 -0.03 0.00 11 1 0.17 0.29 -0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 12 1 0.17 0.29 0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 13 1 -0.37 0.02 0.00 0.35 -0.02 0.00 -0.31 0.03 0.00 14 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 15 1 0.36 0.02 0.00 0.36 0.02 0.00 0.30 0.02 0.00 16 1 -0.17 0.29 -0.06 -0.16 0.26 -0.06 0.19 -0.33 0.07 40 41 42 A" A' A' Frequencies -- 3384.0429 3397.0180 3403.8350 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5219 7.5740 7.6038 IR Inten -- 1.5589 12.5468 40.0215 Raman Activ -- 36.0369 92.0536 97.6436 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.04 0.03 -0.01 -0.04 -0.02 0.01 0.04 0.02 0.00 4 6 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 0.04 0.02 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 0.03 -0.01 0.04 -0.02 0.01 0.04 -0.02 0.00 7 1 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 8 1 -0.19 0.33 0.07 -0.17 0.31 0.07 -0.17 0.30 0.06 9 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 10 1 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 11 1 -0.18 -0.32 0.07 0.17 0.32 -0.07 -0.16 -0.30 0.06 12 1 0.18 0.32 0.07 0.17 0.32 0.07 -0.16 -0.30 -0.06 13 1 0.30 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 14 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 15 1 0.31 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 16 1 0.19 -0.33 0.07 -0.17 0.31 -0.07 -0.17 0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92895 480.22121 758.22911 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18036 0.11423 Rotational constants (GHZ): 4.53534 3.75815 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.8 (Joules/Mol) 95.30229 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.27 549.66 568.58 635.77 660.90 (Kelvin) 661.68 711.13 1235.33 1244.74 1254.95 1275.11 1411.69 1561.18 1591.30 1610.26 1627.58 1669.77 1672.65 1709.37 1723.51 1752.74 2009.06 2018.77 2039.71 2047.99 2277.56 2301.62 2404.81 2427.22 2427.42 2514.41 4750.78 4752.30 4758.30 4761.00 4773.33 4783.58 4862.99 4868.88 4887.55 4897.35 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257678D-56 -56.588923 -130.300811 Total V=0 0.185379D+14 13.268060 30.550837 Vib (Bot) 0.647008D-69 -69.189091 -159.313768 Vib (Bot) 1 0.130470D+01 0.115509 0.265970 Vib (Bot) 2 0.472601D+00 -0.325505 -0.749503 Vib (Bot) 3 0.452609D+00 -0.344277 -0.792726 Vib (Bot) 4 0.390625D+00 -0.408240 -0.940007 Vib (Bot) 5 0.370477D+00 -0.431238 -0.992963 Vib (Bot) 6 0.369877D+00 -0.431942 -0.994584 Vib (Bot) 7 0.334216D+00 -0.475973 -1.095967 Vib (V=0) 0.465471D+01 0.667892 1.537879 Vib (V=0) 1 0.189722D+01 0.278118 0.640391 Vib (V=0) 2 0.118801D+01 0.074819 0.172276 Vib (V=0) 3 0.117443D+01 0.069827 0.160782 Vib (V=0) 4 0.113450D+01 0.054804 0.126190 Vib (V=0) 5 0.112230D+01 0.050108 0.115377 Vib (V=0) 6 0.112194D+01 0.049970 0.115059 Vib (V=0) 7 0.110142D+01 0.041951 0.096596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136261D+06 5.134370 11.822324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085606 0.000007586 0.000091993 2 6 -0.000212067 -0.000031426 0.000047450 3 6 0.000169699 0.000033751 -0.000078507 4 6 -0.000061306 0.000105729 0.000145475 5 6 0.000031680 -0.000107374 -0.000188887 6 6 0.000091451 0.000005765 0.000086325 7 1 0.000003713 0.000004468 -0.000017946 8 1 -0.000064356 0.000010289 0.000026286 9 1 0.000059770 -0.000023554 -0.000079731 10 1 -0.000019881 0.000001876 0.000012055 11 1 -0.000055449 0.000007281 0.000030364 12 1 0.000030118 -0.000019381 -0.000052602 13 1 0.000011686 -0.000007960 -0.000018552 14 1 -0.000082009 0.000020622 0.000057738 15 1 -0.000015648 0.000010501 0.000000826 16 1 0.000026994 -0.000018174 -0.000062286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212067 RMS 0.000070867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085395 RMS 0.000028703 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07799 0.00294 0.00918 0.01562 0.01653 Eigenvalues --- 0.01700 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04919 0.04995 0.05482 0.05884 0.06441 Eigenvalues --- 0.06456 0.06619 0.06643 0.06913 0.07535 Eigenvalues --- 0.08521 0.08737 0.10151 0.13073 0.13199 Eigenvalues --- 0.14248 0.16299 0.22102 0.38560 0.38609 Eigenvalues --- 0.38960 0.39094 0.39280 0.39614 0.39770 Eigenvalues --- 0.39805 0.39885 0.40189 0.40267 0.48029 Eigenvalues --- 0.48508 0.57794 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55524 0.55496 0.15002 0.15002 -0.14989 R13 D20 D36 D41 D4 1 -0.14989 0.11756 -0.11756 -0.11751 0.11751 Angle between quadratic step and forces= 57.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044110 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00004 0.00000 0.00021 0.00021 2.61055 R2 4.04542 0.00008 0.00000 -0.00144 -0.00144 4.04398 R3 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R4 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R5 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04399 -0.00003 0.00000 -0.00001 -0.00001 4.04398 R8 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R9 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R10 2.61061 0.00004 0.00000 -0.00006 -0.00006 2.61055 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R13 2.61034 -0.00004 0.00000 0.00021 0.00021 2.61055 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R15 2.02997 0.00001 0.00000 0.00007 0.00007 2.03003 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80409 -0.00002 0.00000 0.00033 0.00033 1.80442 A2 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A3 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A4 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A5 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A6 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 A7 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A8 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A9 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A10 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A11 2.07450 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A12 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A13 1.59505 0.00001 0.00000 0.00007 0.00007 1.59512 A14 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A15 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A16 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A17 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A18 1.59505 0.00001 0.00000 0.00007 0.00007 1.59512 A19 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A20 2.07450 -0.00001 0.00000 -0.00011 -0.00011 2.07439 A21 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A22 2.12352 0.00009 0.00000 0.00027 0.00027 2.12379 A23 2.05030 -0.00005 0.00000 -0.00041 -0.00041 2.04989 A24 2.05033 -0.00005 0.00000 -0.00044 -0.00044 2.04989 A25 1.80409 -0.00002 0.00000 0.00033 0.00033 1.80442 A26 1.59491 -0.00001 0.00000 0.00021 0.00021 1.59513 A27 1.76308 0.00005 0.00000 0.00098 0.00098 1.76406 A28 2.07474 -0.00001 0.00000 -0.00035 -0.00035 2.07439 A29 2.08825 0.00000 0.00000 -0.00015 -0.00015 2.08810 A30 2.00194 0.00000 0.00000 -0.00029 -0.00029 2.00165 D1 1.13066 -0.00003 0.00000 -0.00051 -0.00051 1.13015 D2 -1.63932 0.00000 0.00000 0.00131 0.00131 -1.63800 D3 -0.60016 -0.00001 0.00000 -0.00084 -0.00084 -0.60100 D4 2.91305 0.00003 0.00000 0.00098 0.00098 2.91403 D5 3.07107 0.00002 0.00000 0.00088 0.00088 3.07194 D6 0.30109 0.00006 0.00000 0.00270 0.00270 0.30379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09694 0.00001 0.00000 0.00025 0.00025 -2.09669 D9 2.17032 0.00001 0.00000 0.00038 0.00038 2.17070 D10 2.09694 -0.00001 0.00000 -0.00025 -0.00025 2.09669 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01593 0.00000 0.00000 0.00013 0.00013 -2.01580 D13 -2.17032 -0.00001 0.00000 -0.00038 -0.00038 -2.17070 D14 2.01593 0.00000 0.00000 -0.00013 -0.00013 2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.13079 0.00003 0.00000 0.00064 0.00064 -1.13015 D17 0.60027 0.00003 0.00000 0.00073 0.00073 0.60100 D18 -3.07181 -0.00002 0.00000 -0.00013 -0.00013 -3.07194 D19 1.63919 -0.00001 0.00000 -0.00119 -0.00119 1.63800 D20 -2.91294 0.00000 0.00000 -0.00110 -0.00110 -2.91404 D21 -0.30183 -0.00006 0.00000 -0.00196 -0.00196 -0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17055 0.00000 0.00000 -0.00015 -0.00015 -2.17070 D24 2.09677 -0.00001 0.00000 -0.00008 -0.00008 2.09669 D25 -2.09677 0.00001 0.00000 0.00008 0.00008 -2.09669 D26 2.01586 0.00000 0.00000 -0.00006 -0.00006 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01586 0.00000 0.00000 0.00006 0.00006 -2.01580 D31 1.13079 -0.00003 0.00000 -0.00064 -0.00064 1.13015 D32 -1.63919 0.00001 0.00000 0.00119 0.00119 -1.63800 D33 3.07181 0.00002 0.00000 0.00013 0.00013 3.07194 D34 0.30183 0.00006 0.00000 0.00196 0.00196 0.30379 D35 -0.60027 -0.00003 0.00000 -0.00073 -0.00073 -0.60100 D36 2.91294 0.00000 0.00000 0.00110 0.00110 2.91404 D37 -1.13066 0.00003 0.00000 0.00051 0.00051 -1.13015 D38 0.60016 0.00001 0.00000 0.00084 0.00084 0.60100 D39 -3.07107 -0.00002 0.00000 -0.00088 -0.00088 -3.07194 D40 1.63932 0.00000 0.00000 -0.00131 -0.00131 1.63800 D41 -2.91305 -0.00003 0.00000 -0.00098 -0.00098 -2.91403 D42 -0.30109 -0.00006 0.00000 -0.00270 -0.00270 -0.30379 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.892199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1407 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3666 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8737 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.6478 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3819 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.0169 -DE/DX = 0.0001 ! ! A6 A(7,1,8) 114.7027 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6686 -DE/DX = 0.0001 ! ! A8 A(1,2,9) 117.4753 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4737 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3813 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.86 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.647 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3897 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0371 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6947 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3813 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0371 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3897 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.647 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.86 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6947 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6686 -DE/DX = 0.0001 ! ! A23 A(4,5,14) 117.4737 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4753 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3666 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3819 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0169 -DE/DX = 0.0001 ! ! A28 A(5,6,15) 118.8737 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6478 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7027 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7818 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -93.926 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.3865 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 166.9057 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 175.9592 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 17.2514 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1457 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3501 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 120.1457 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.5042 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -124.3501 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.5042 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7893 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.3927 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.0017 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 93.9189 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -166.8992 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -17.2936 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.3635 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 120.1363 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1363 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.5002 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.3635 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.5002 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7893 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.9189 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.0017 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 17.2936 -DE/DX = 0.0001 ! ! D35 D(13,4,5,6) -34.3927 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 166.8992 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7818 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.3865 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -175.9592 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.926 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.9057 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.2514 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|JCW311|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||op timisation_boatTS_qst2||0,1|C,-0.8674682964,-2.2464363724,1.3916678343 |C,-0.5627421261,-0.9503212921,1.7595172433|C,-0.6490711811,0.09733566 73,0.8631708909|C,0.8502445923,-0.369831412,-0.5905674|C,1.3845712985, -1.5570785485,-0.1286000833|C,0.6323774259,-2.7137685769,-0.0625842957 |H,-1.6506169458,-2.4118057034,0.6752435587|H,-0.7269597952,-3.0453682 309,2.0954273733|H,0.0635655512,-0.8137168449,2.6242076556|H,-1.418861 6882,0.0768098837,0.1141936776|H,-0.3430524105,1.081441229,1.165188983 5|H,1.4443556799,0.524508372,-0.567883948|H,0.1169606103,-0.4017321489 ,-1.3749413818|H,2.2608884917,-1.4983737789,0.493680816|H,-0.114470702 2,-2.8904486729,-0.8142055983|H,1.0604561801,-3.6023035447,0.362346796 7||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.602802|RMSD=7.299e-010| RMSF=7.087e-005|ZeroPoint=0.1518739|Thermal=0.1575028|Dipole=-0.043962 3,-0.0057454,-0.0434943|DipoleDeriv=0.1393492,-0.0090662,-0.115743,-0. 0189851,0.0341064,-0.0180328,0.1042012,-0.0916184,0.0187067,-0.3399229 ,0.1286249,0.4591359,0.0710241,-0.0888151,-0.0440311,0.2039458,-0.0203 807,-0.076804,0.1414311,-0.0562014,-0.1017096,0.0497778,0.0727431,0.01 27219,0.1021711,0.0471836,-0.0214389,0.0048436,0.1004826,0.0884979,-0. 0009567,0.0529914,0.0439132,-0.1168418,0.0047693,0.1349003,-0.084126,0 .0473182,0.2066551,0.104932,-0.0988806,-0.0755187,0.4618411,-0.0991824 ,-0.3225353,-0.0120975,-0.0432845,0.1149161,-0.0377095,0.0653061,-0.02 59936,-0.1036321,0.0520722,0.1389538,-0.024518,-0.0610056,-0.0503816,- 0.0146248,0.0388638,0.021584,-0.1024087,0.0137063,-0.0029881,0.0530427 ,-0.0362847,0.0004581,-0.0252521,-0.0165097,0.0857241,-0.0005378,0.115 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:18:36 2014.