Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadien e\QST2.chk Default route: MaxDisk=10GB ------------------------------------- # opt=qst2 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.68109 1.18953 0.63275 C -2.80164 0.6204 0.12577 C -2.89832 -0.69373 0.1259 C -1.87307 -1.42061 0.63291 C 0.1665 -1.01815 -0.13884 C 0.26605 0.33338 -0.13858 H -1.58117 2.25482 0.64121 H -0.89595 0.57725 1.02462 H -3.57958 1.24809 -0.2649 H -3.75976 -1.20088 -0.26465 H -1.92435 -2.48932 0.64424 H -1.00933 -0.92411 1.02322 H 1.04839 -1.62323 -0.17117 H -0.7973 -1.48178 -0.10661 H 1.2299 0.79699 -0.10773 H -0.6159 0.93848 -0.16911 Add virtual bond connecting atoms H14 and C4 Dist= 2.47D+00. Add virtual bond connecting atoms H14 and H12 Dist= 2.41D+00. Add virtual bond connecting atoms H16 and C1 Dist= 2.56D+00. Add virtual bond connecting atoms H16 and H8 Dist= 2.42D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59837 -0.12997 -0.47038 C -0.65297 -0.76553 -1.03654 C -0.74965 -2.07965 -1.03641 C 0.39527 -2.89138 -0.47022 C 1.74591 -2.38551 -1.04966 C 1.86062 -0.82814 -1.04935 H 0.63493 0.9294 -0.69255 H 0.59999 -0.23451 0.61186 H -1.43091 -0.13784 -1.4272 H -1.61109 -2.58681 -1.42696 H 0.27637 -3.94474 -0.69216 H 0.4124 -2.78796 0.612 H 2.56162 -2.81956 -0.48344 H 1.82895 -2.74733 -2.06689 H 2.73077 -0.51848 -0.48248 H 1.99643 -0.48204 -2.06638 Iteration 1 RMS(Cart)= 0.07481504 RMS(Int)= 0.74822997 Iteration 2 RMS(Cart)= 0.04284318 RMS(Int)= 0.73763989 Iteration 3 RMS(Cart)= 0.04083672 RMS(Int)= 0.73446761 Iteration 4 RMS(Cart)= 0.03344411 RMS(Int)= 0.73573069 Iteration 5 RMS(Cart)= 0.02338301 RMS(Int)= 0.73842561 Iteration 6 RMS(Cart)= 0.02490630 RMS(Int)= 0.73697593 Iteration 7 RMS(Cart)= 0.01994460 RMS(Int)= 0.73926734 Iteration 8 RMS(Cart)= 0.02181235 RMS(Int)= 0.73826968 Iteration 9 RMS(Cart)= 0.00976949 RMS(Int)= 0.73949692 Iteration 10 RMS(Cart)= 0.00358826 RMS(Int)= 0.74006694 Iteration 11 RMS(Cart)= 0.00135782 RMS(Int)= 0.74030480 Iteration 12 RMS(Cart)= 0.00052256 RMS(Int)= 0.74040166 Iteration 13 RMS(Cart)= 0.00020387 RMS(Int)= 0.74044061 Iteration 14 RMS(Cart)= 0.00008019 RMS(Int)= 0.74045616 Iteration 15 RMS(Cart)= 0.00003171 RMS(Int)= 0.74046234 Iteration 16 RMS(Cart)= 0.00001258 RMS(Int)= 0.74046478 Iteration 17 RMS(Cart)= 0.00000500 RMS(Int)= 0.74046575 Iteration 18 RMS(Cart)= 0.00000199 RMS(Int)= 0.74046613 Iteration 19 RMS(Cart)= 0.00000080 RMS(Int)= 0.74046628 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.74046634 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.74046636 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.74046637 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.74046637 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.74046637 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74046637 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74046637 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74046637 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74046637 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.6994 0.1495 0.1384 0.9263 2 4.2757 3.6773 -0.6692 -0.5984 0.8942 3 2.0220 2.0343 0.0123 0.0123 1.0000 4 2.0220 2.0052 0.0163 -0.0168 -1.0280 5 2.5638 3.2801 0.7503 0.7163 0.9547 6 2.4900 2.4785 0.0000 -0.0116 7 2.0281 2.0281 0.0000 0.0000 8 2.5610 2.7097 0.1495 0.1487 0.9950 9 2.0281 2.0281 0.0000 0.0000 10 4.1905 3.6652 -0.6266 -0.5253 0.8383 11 2.0220 2.0343 0.0123 0.0123 1.0000 12 2.0220 2.0209 0.0163 -0.0011 -0.0683 13 2.4696 3.2072 0.7973 0.7376 0.9251 14 2.5610 2.7675 0.1950 0.2066 1.0593 15 2.0220 2.0349 0.0129 0.0129 1.0000 16 2.0220 1.9252 0.0121 -0.0968 -7.9704 17 2.0220 2.0349 0.0129 0.0129 1.0000 18 2.0220 1.9146 0.0121 -0.1075 -8.8444 19 2.4155 4.1080 1.6557 1.6925 1.0222 20 2.4145 4.0925 1.6563 1.6780 1.0131 21 2.0099 1.9895 -0.0442 -0.0204 0.4617 22 2.0924 2.1085 -0.0756 0.0161 -0.2127 23 2.0984 2.0069 -0.0939 -0.0915 0.9740 24 1.9288 1.8452 -0.0828 -0.0836 1.0092 25 1.8745 1.8974 0.0192 0.0229 1.1907 26 0.7624 1.1913 0.5704 0.4289 0.7519 27 2.0924 2.0576 -0.1094 -0.0348 0.3185 28 1.6866 1.5788 -0.0649 -0.1079 1.6608 29 2.0708 2.0970 0.0000 0.0262 30 2.0828 2.0700 0.0000 -0.0128 31 2.1296 2.1158 0.0000 -0.0138 32 2.0708 2.1068 0.0000 0.0360 33 2.1296 2.1108 0.0000 -0.0187 34 2.0828 2.0651 0.0000 -0.0177 35 2.0581 2.0073 -0.0684 -0.0508 0.7424 36 2.0984 2.1060 -0.0786 0.0076 -0.0967 37 2.0924 1.9951 -0.0909 -0.0973 1.0706 38 2.0221 1.8923 -0.1297 -0.1299 1.0008 39 1.8019 1.8693 0.0556 0.0674 1.2128 40 0.7958 1.2154 0.5537 0.4196 0.7578 41 2.0924 2.0690 -0.1094 -0.0234 0.2143 42 1.5695 1.5150 -0.0063 -0.0545 43 1.8219 1.8839 0.0739 0.0620 0.8398 44 2.2996 2.1745 -0.1968 -0.1251 0.6355 45 0.4088 1.0637 0.7376 0.6549 0.8879 46 2.0984 1.9480 -0.0882 -0.1503 1.7050 47 2.0924 2.2669 -0.0938 0.1745 -1.8598 48 2.0924 1.9809 -0.1088 -0.1115 1.0242 49 1.8904 1.9383 0.0396 0.0479 1.2080 50 2.2161 2.0823 -0.1551 -0.1338 0.8629 51 0.4188 1.0967 0.7326 0.6779 0.9253 52 2.0924 1.9470 -0.0852 -0.1454 1.7064 53 2.0984 2.2143 -0.0968 0.1160 -1.1979 54 2.0924 2.0299 -0.1089 -0.0626 0.5748 55 2.4012 1.5255 -0.8216 -0.8757 1.0659 56 1.5578 1.0315 -0.5128 -0.5262 1.0261 57 2.3963 1.4989 -0.8191 -0.8975 1.0956 58 1.5649 1.0029 -0.5164 -0.5621 1.0885 59 0.8604 0.7928 -0.0126 -0.0676 5.3744 60 -2.2781 -2.3176 -0.0126 -0.0395 3.1400 61 3.1401 3.1035 -0.0905 -0.0366 0.4040 62 0.0016 -0.0069 -0.0905 -0.0085 0.0937 63 -0.0015 -0.5357 -0.6276 -0.5341 0.8511 64 -3.1400 2.6371 2.5140 5.7771 2.2980 65 1.2039 1.3543 0.0620 0.1504 2.4238 66 -1.9346 -1.7561 0.0620 0.1785 2.8765 67 -0.7761 -0.7148 -0.0037 0.0614 68 2.8022 -3.0165 -2.8648 -5.8187 2.0311 69 1.3896 1.4089 -0.0334 0.0192 -0.5765 70 3.1265 -3.1225 -3.0253 -6.2491 2.0656 71 0.4217 0.8589 0.3968 0.4372 1.1019 72 -0.9909 -0.9989 0.0866 -0.0080 -0.0921 73 1.1136 1.1820 0.0996 0.0685 0.6878 74 -1.5913 -1.1197 0.3801 0.4716 1.2407 75 -3.0039 -2.9775 0.0699 0.0264 0.3771 76 -1.8865 -1.9285 -0.0337 -0.0420 1.2467 77 2.2082 2.2202 0.0878 0.0120 0.1364 78 -0.0001 0.0011 0.0000 0.0012 79 -3.1384 -3.1092 0.0000 0.0292 80 3.1383 3.1106 0.0000 -0.0277 81 0.0000 0.0003 0.0000 0.0003 82 -0.9147 -0.8172 0.0397 0.0975 2.4563 83 -3.1400 -3.1006 0.0905 0.0394 0.4352 84 0.0016 0.5415 0.6275 0.5399 0.8604 85 -1.2847 -1.4004 -0.0216 -0.1157 5.3509 86 2.2237 2.2939 0.0397 0.0702 1.7687 87 -0.0016 0.0105 0.0905 0.0121 0.1336 88 3.1400 -2.6306 -2.5141 -5.7706 2.2953 89 1.8537 1.7107 -0.0216 -0.1430 6.6126 90 0.8011 0.7251 -0.0083 -0.0760 91 -2.7285 3.0624 2.8283 5.7908 2.0475 92 -1.5478 -1.4782 0.1129 0.0696 0.6164 93 -3.1218 3.1176 3.0233 6.2394 2.0638 94 -0.3681 -0.8283 -0.4232 -0.4601 1.0872 95 0.8126 0.9143 0.0029 0.1018 96 -1.0434 -1.1623 -0.1342 -0.1189 0.8858 97 1.7102 1.1749 -0.4392 -0.5353 1.2188 98 2.8909 2.9175 -0.0130 0.0266 -2.0406 99 1.7627 1.8850 0.0959 0.1222 1.2750 100 -2.3567 -2.2809 -0.0132 0.0758 -5.7347 101 -0.0003 -0.0037 -0.0001 -0.0033 102 2.7409 2.3652 -0.3033 -0.3757 1.2385 103 -0.4007 -1.2458 -0.8472 -0.8451 0.9975 104 -2.8092 -2.4535 0.3369 0.3557 1.0557 105 -0.0680 -0.0846 0.0337 -0.0166 -0.4936 106 3.0736 2.5876 -0.5102 -0.4860 0.9527 107 0.3324 1.1615 0.8808 0.8291 0.9413 108 3.0736 -2.7529 -2.5640 -5.8265 2.2724 109 -0.0680 -0.0807 0.0337 -0.0127 -0.3756 110 -0.9203 -1.5658 -0.6131 -0.6455 1.0528 111 -1.0693 -1.6859 -0.6304 -0.6167 0.9782 112 2.2213 2.0562 -0.0840 -0.1651 1.9643 113 2.0723 1.9361 -0.1014 -0.1363 1.3441 114 1.1432 1.6910 0.5017 0.5478 1.0919 115 1.2226 1.7789 0.5541 0.5563 1.0041 116 -1.9984 -1.9391 -0.0274 0.0593 -2.1670 117 -1.9190 -1.8511 0.0250 0.0678 2.7152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4285 1.3552 1.5134 estimate D2E/DX2 ! ! R2 R(1,6) 1.9459 2.2626 1.5543 estimate D2E/DX2 ! ! R3 R(1,7) 1.0765 1.07 1.083 estimate D2E/DX2 ! ! R4 R(1,8) 1.0611 1.07 1.0873 estimate D2E/DX2 ! ! R5 R(1,16) 1.7358 1.3567 2.1508 estimate D2E/DX2 ! ! R6 R(2,3) 1.3115 1.3177 1.3177 estimate D2E/DX2 ! ! R7 R(2,9) 1.0732 1.0732 1.0732 estimate D2E/DX2 ! ! R8 R(3,4) 1.4339 1.3552 1.5134 estimate D2E/DX2 ! ! R9 R(3,10) 1.0732 1.0732 1.0732 estimate D2E/DX2 ! ! R10 R(4,5) 1.9395 2.2175 1.5543 estimate D2E/DX2 ! ! R11 R(4,11) 1.0765 1.07 1.083 estimate D2E/DX2 ! ! R12 R(4,12) 1.0694 1.07 1.0873 estimate D2E/DX2 ! ! R13 R(4,14) 1.6972 1.3069 2.1507 estimate D2E/DX2 ! ! R14 R(5,6) 1.4645 1.3552 1.5616 estimate D2E/DX2 ! ! R15 R(5,13) 1.0768 1.07 1.0837 estimate D2E/DX2 ! ! R16 R(5,14) 1.0188 1.07 1.0829 estimate D2E/DX2 ! ! R17 R(6,15) 1.0768 1.07 1.0837 estimate D2E/DX2 ! ! R18 R(6,16) 1.0131 1.07 1.0829 estimate D2E/DX2 ! ! R19 R(8,16) 2.1739 1.2782 3.0306 estimate D2E/DX2 ! ! R20 R(12,14) 2.1657 1.2777 3.0306 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.9886 115.1588 110.0894 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.8083 119.8865 111.2199 estimate D2E/DX2 ! ! A3 A(2,1,8) 114.9855 120.2269 109.4645 estimate D2E/DX2 ! ! A4 A(2,1,16) 105.7203 110.5096 101.0182 estimate D2E/DX2 ! ! A5 A(6,1,7) 108.7131 107.4006 109.6053 estimate D2E/DX2 ! ! A6 A(6,1,8) 68.2571 43.6845 109.0487 estimate D2E/DX2 ! ! A7 A(7,1,8) 117.89 119.8865 107.3489 estimate D2E/DX2 ! ! A8 A(7,1,16) 90.4572 96.6369 89.195 estimate D2E/DX2 ! ! A9 A(1,2,3) 120.1492 118.6501 118.6501 estimate D2E/DX2 ! ! A10 A(1,2,9) 118.6022 119.3349 119.3349 estimate D2E/DX2 ! ! A11 A(3,2,9) 121.2239 122.0148 122.0148 estimate D2E/DX2 ! ! A12 A(2,3,4) 120.7112 118.6494 118.6494 estimate D2E/DX2 ! ! A13 A(2,3,10) 120.942 122.0149 122.0149 estimate D2E/DX2 ! ! A14 A(4,3,10) 118.3232 119.3354 119.3354 estimate D2E/DX2 ! ! A15 A(3,4,5) 115.0119 117.9223 110.0817 estimate D2E/DX2 ! ! A16 A(3,4,11) 120.6623 120.2269 111.2198 estimate D2E/DX2 ! ! A17 A(3,4,12) 114.3095 119.8865 109.4681 estimate D2E/DX2 ! ! A18 A(3,4,14) 108.4182 115.8585 100.9902 estimate D2E/DX2 ! ! A19 A(5,4,11) 107.1008 103.2404 109.6063 estimate D2E/DX2 ! ! A20 A(5,4,12) 69.6393 45.596 109.0511 estimate D2E/DX2 ! ! A21 A(11,4,12) 118.543 119.8865 107.35 estimate D2E/DX2 ! ! A22 A(11,4,14) 86.8031 89.9254 89.2089 estimate D2E/DX2 ! ! A23 A(4,5,6) 107.9422 104.3883 112.8515 estimate D2E/DX2 ! ! A24 A(4,5,13) 124.5892 131.7547 109.2043 estimate D2E/DX2 ! ! A25 A(4,5,14) 60.9455 23.4244 107.9444 estimate D2E/DX2 ! ! A26 A(6,5,13) 111.6143 120.2269 110.1241 estimate D2E/DX2 ! ! A27 A(6,5,14) 129.8845 119.8865 109.1346 estimate D2E/DX2 ! ! A28 A(13,5,14) 113.499 119.8865 107.4136 estimate D2E/DX2 ! ! A29 A(1,6,5) 111.056 108.3137 112.8541 estimate D2E/DX2 ! ! A30 A(1,6,15) 119.3043 126.9727 109.2002 estimate D2E/DX2 ! ! A31 A(1,6,16) 62.8347 23.9938 107.9473 estimate D2E/DX2 ! ! A32 A(5,6,15) 111.5571 119.8865 110.1241 estimate D2E/DX2 ! ! A33 A(5,6,16) 126.8708 120.2269 109.134 estimate D2E/DX2 ! ! A34 A(15,6,16) 116.3019 119.8865 107.4128 estimate D2E/DX2 ! ! A35 A(4,14,5) 87.4052 137.5807 43.4357 estimate D2E/DX2 ! ! A36 A(5,14,12) 59.1031 89.2549 30.4879 estimate D2E/DX2 ! ! A37 A(1,16,6) 85.8802 137.3007 43.4341 estimate D2E/DX2 ! ! A38 A(6,16,8) 57.4599 89.6632 30.4909 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 45.4244 49.295 47.8546 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -132.7887 -130.5273 -131.9677 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.8173 179.9126 169.5409 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -0.3957 0.0903 -10.2814 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -30.6914 -0.0874 -72.0026 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 151.0956 -179.9097 108.1752 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 77.5934 68.9773 76.087 estimate D2E/DX2 ! ! D8 D(16,1,2,9) -100.6197 -110.845 -103.7353 estimate D2E/DX2 ! ! D9 D(2,1,6,5) -40.9532 -44.4685 -44.8981 estimate D2E/DX2 ! ! D10 D(2,1,6,15) -172.8335 160.5546 -167.7268 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 80.7214 79.6187 75.7932 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -178.9074 179.1369 -167.54 estimate D2E/DX2 ! ! D13 D(7,1,6,15) 49.2123 24.16 69.6313 estimate D2E/DX2 ! ! D14 D(7,1,6,16) -57.2328 -56.7758 -46.8487 estimate D2E/DX2 ! ! D15 D(8,1,6,5) 67.7256 63.8022 75.2108 estimate D2E/DX2 ! ! D16 D(8,1,6,15) -64.1547 -91.1747 -47.6179 estimate D2E/DX2 ! ! D17 D(8,1,6,16) -170.5998 -172.1106 -164.0979 estimate D2E/DX2 ! ! D18 D(2,1,16,6) -110.4939 -108.09 -111.9466 estimate D2E/DX2 ! ! D19 D(7,1,16,6) 127.2075 126.5212 136.5814 estimate D2E/DX2 ! ! D20 D(1,2,3,4) 0.0602 -0.006 -0.006 estimate D2E/DX2 ! ! D21 D(1,2,3,10) -178.1463 -179.8168 -179.8168 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 178.2256 179.8113 179.8113 estimate D2E/DX2 ! ! D23 D(9,2,3,10) 0.0191 0.0005 0.0005 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -46.822 -52.407 -47.8595 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -177.6532 -179.9089 -169.5418 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 31.0243 0.0911 71.9981 estimate D2E/DX2 ! ! D27 D(2,3,4,14) -80.2357 -73.6057 -76.0838 estimate D2E/DX2 ! ! D28 D(10,3,4,5) 131.4305 127.4089 131.9564 estimate D2E/DX2 ! ! D29 D(10,3,4,11) 0.5994 -0.093 10.2741 estimate D2E/DX2 ! ! D30 D(10,3,4,12) -150.7231 179.907 -108.186 estimate D2E/DX2 ! ! D31 D(10,3,4,14) 98.0169 106.2102 103.7321 estimate D2E/DX2 ! ! D32 D(3,4,5,6) 41.5455 45.8976 44.9419 estimate D2E/DX2 ! ! D33 D(3,4,5,13) 175.4617 -156.3293 167.772 estimate D2E/DX2 ! ! D34 D(3,4,5,14) -84.694 -88.68 -75.7465 estimate D2E/DX2 ! ! D35 D(11,4,5,6) 178.627 -178.8664 167.5792 estimate D2E/DX2 ! ! D36 D(11,4,5,13) -47.4569 -21.0934 -69.5907 estimate D2E/DX2 ! ! D37 D(11,4,5,14) 52.3875 46.5559 46.8908 estimate D2E/DX2 ! ! D38 D(12,4,5,6) -66.5977 -59.7844 -75.1682 estimate D2E/DX2 ! ! D39 D(12,4,5,13) 67.3185 97.9887 47.6619 estimate D2E/DX2 ! ! D40 D(12,4,5,14) 167.1628 165.638 164.1434 estimate D2E/DX2 ! ! D41 D(3,4,14,5) 108.0004 100.9973 111.9824 estimate D2E/DX2 ! ! D42 D(11,4,14,5) -130.6842 -135.0292 -136.5445 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -0.2094 -0.0193 -0.0304 estimate D2E/DX2 ! ! D44 D(4,5,6,15) 135.5162 157.0409 122.2815 estimate D2E/DX2 ! ! D45 D(4,5,6,16) -71.3777 -22.9591 -120.042 estimate D2E/DX2 ! ! D46 D(13,5,6,1) -140.5754 -160.9567 -122.346 estimate D2E/DX2 ! ! D47 D(13,5,6,15) -4.8498 -3.8966 -0.0341 estimate D2E/DX2 ! ! D48 D(13,5,6,16) 148.2563 176.1034 117.6424 estimate D2E/DX2 ! ! D49 D(14,5,6,1) 66.5464 19.0433 119.9762 estimate D2E/DX2 ! ! D50 D(14,5,6,15) -157.7279 176.1034 -117.7118 estimate D2E/DX2 ! ! D51 D(14,5,6,16) -4.6218 -3.8966 -0.0353 estimate D2E/DX2 ! ! D52 D(6,5,14,4) -89.7132 -52.7296 -122.9859 estimate D2E/DX2 ! ! D53 D(6,5,14,12) -96.5978 -61.2649 -133.5087 estimate D2E/DX2 ! ! D54 D(13,5,14,4) 117.8131 127.2704 117.6414 estimate D2E/DX2 ! ! D55 D(13,5,14,12) 110.9286 118.7351 107.1187 estimate D2E/DX2 ! ! D56 D(5,6,16,1) 96.8863 65.4995 122.9905 estimate D2E/DX2 ! ! D57 D(5,6,16,8) 101.9259 70.0513 133.5424 estimate D2E/DX2 ! ! D58 D(15,6,16,1) -111.1014 -114.5005 -117.6376 estimate D2E/DX2 ! ! D59 D(15,6,16,8) -106.0619 -109.9487 -107.0857 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532099 1.237964 0.583853 2 6 0 -2.750789 0.611591 0.180179 3 6 0 -2.853925 -0.695859 0.189288 4 6 0 -1.751950 -1.514501 0.603453 5 6 0 -0.039324 -1.037862 -0.172119 6 6 0 0.064734 0.422953 -0.172809 7 1 0 -1.423931 2.308412 0.547359 8 1 0 -0.976743 0.707632 1.316179 9 1 0 -3.560487 1.231211 -0.154889 10 1 0 -3.753190 -1.180759 -0.139352 11 1 0 -1.824519 -2.588193 0.574984 12 1 0 -1.121866 -1.064314 1.340992 13 1 0 0.898016 -1.502180 0.083616 14 1 0 -0.666040 -1.648390 -0.693987 15 1 0 1.033739 0.750753 0.163606 16 1 0 -0.448260 1.068653 -0.761330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428461 0.000000 3 C 2.375411 1.311543 0.000000 4 C 2.761300 2.386861 1.433896 0.000000 5 C 2.824758 3.193251 2.858244 1.939532 0.000000 6 C 1.945934 2.843828 3.146653 2.767065 1.464517 7 H 1.076518 2.185080 3.346452 3.837369 3.692199 8 H 1.061119 2.108782 2.600670 2.459024 2.478011 9 H 2.158736 1.073224 2.081175 3.374140 4.188983 10 H 3.362513 2.078323 1.073224 2.160580 3.716758 11 H 3.837325 3.354469 2.188462 1.076518 2.479638 12 H 2.458055 2.609509 2.112394 1.069410 1.860673 13 H 3.696497 4.217954 3.839061 2.700501 1.076847 14 H 3.273221 3.196539 2.544471 1.697197 1.018755 15 H 2.645281 3.787122 4.148166 3.617306 2.112658 16 H 1.735768 2.529226 3.131198 3.199207 2.225265 6 7 8 9 10 6 C 0.000000 7 H 2.507932 0.000000 8 H 1.839240 1.831272 0.000000 9 H 3.714274 2.493669 3.018925 0.000000 10 H 4.141202 4.251039 3.659679 2.419706 0.000000 11 H 3.632557 4.913041 3.482895 4.258421 2.492172 12 H 2.431374 3.477985 1.778052 3.667965 3.021398 13 H 2.113350 4.486324 3.149160 5.235128 4.667628 14 H 2.257458 4.215640 3.112579 4.118320 3.171245 15 H 1.076847 2.934912 2.317828 4.630247 5.170804 16 H 1.013138 2.049781 2.173862 3.174925 4.045896 11 12 13 14 15 11 H 0.000000 12 H 1.844640 0.000000 13 H 2.972047 2.419225 0.000000 14 H 1.958466 2.165655 1.752802 0.000000 15 H 4.414457 3.054070 2.258435 3.062777 0.000000 16 H 4.129448 3.069699 3.022511 2.726589 1.775637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360633 -1.371384 0.352538 2 6 0 1.425416 -0.579192 -0.175827 3 6 0 1.338564 0.729458 -0.169658 4 6 0 0.180519 1.384004 0.365652 5 6 0 -1.518250 0.657469 -0.224360 6 6 0 -1.409200 -0.802982 -0.223021 7 1 0 0.405288 -2.446518 0.321170 8 1 0 -0.183881 -0.920076 1.143613 9 1 0 2.275636 -1.078338 -0.599843 10 1 0 2.117676 1.336187 -0.589986 11 1 0 0.093411 2.456591 0.336280 12 1 0 -0.294993 0.854386 1.163793 13 1 0 -2.480048 0.983749 0.133528 14 1 0 -1.046135 1.347275 -0.806717 15 1 0 -2.278820 -1.264280 0.213516 16 1 0 -0.874232 -1.373215 -0.867296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9577407 3.8081775 2.3557680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2357697236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.236632027202 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0110 ********************************************************************** 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) Virtual (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 -- -1.41465 -1.18704 -1.12027 -0.90753 -0.85088 Alpha occ. eigenvalues -- -0.67304 -0.63559 -0.59377 -0.55639 -0.51859 Alpha occ. eigenvalues -- -0.50070 -0.47163 -0.45976 -0.43993 -0.43682 Alpha occ. eigenvalues -- -0.32344 -0.30122 Alpha virt. eigenvalues -- 0.02246 0.02738 0.10095 0.15090 0.15852 Alpha virt. eigenvalues -- 0.16330 0.16801 0.16963 0.17532 0.18369 Alpha virt. eigenvalues -- 0.18405 0.18798 0.19232 0.20220 0.20806 Alpha virt. eigenvalues -- 0.21657 0.22439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219686 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.208434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.223788 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.884189 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876317 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874462 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875250 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.885153 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876385 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888489 0.000000 0.000000 0.000000 14 H 0.000000 0.861190 0.000000 0.000000 15 H 0.000000 0.000000 0.890814 0.000000 16 H 0.000000 0.000000 0.000000 0.866027 Mulliken charges: 1 1 C -0.219686 2 C -0.154811 3 C -0.164677 4 C -0.208434 5 C -0.250327 6 C -0.223788 7 H 0.115811 8 H 0.123683 9 H 0.125538 10 H 0.124750 11 H 0.114847 12 H 0.123615 13 H 0.111511 14 H 0.138810 15 H 0.109186 16 H 0.133973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019808 2 C -0.029273 3 C -0.039927 4 C 0.030028 5 C -0.000006 6 C 0.019371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4944 Y= -0.0036 Z= 0.2012 Tot= 0.5338 N-N= 1.442357697236D+02 E-N=-2.436703596374D+02 KE=-2.154544983374D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019410751 -0.008169190 0.009188443 2 6 0.033085530 0.079634734 0.003541349 3 6 0.021511236 -0.087839288 0.003994293 4 6 -0.018663540 0.015892872 0.014962210 5 6 0.017806626 0.088182059 0.000624543 6 6 0.006148663 -0.088705412 0.003176798 7 1 0.000864146 0.014847162 -0.002738485 8 1 0.004286295 0.000793991 0.054747061 9 1 -0.014332942 0.014425645 -0.007774580 10 1 -0.016357791 -0.012412247 -0.007696786 11 1 -0.003492327 -0.015334859 -0.000156324 12 1 0.000341927 -0.004085816 0.050011132 13 1 0.008177403 -0.014034230 0.021592380 14 1 -0.017124615 -0.029761727 -0.079683396 15 1 0.009577885 0.013192647 0.016858192 16 1 -0.012417746 0.033373660 -0.080646829 ------------------------------------------------------------------- Cartesian Forces: Max 0.088705412 RMS 0.034324317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087122047 RMS 0.013556016 Search for a saddle point. Step number 1 out of a maximum of 100 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 --- 0.00980 0.01631 0.02025 0.02078 0.02271 Eigenvalues --- 0.02394 0.02502 0.03126 0.04063 0.04224 Eigenvalues --- 0.04735 0.04839 0.05941 0.05972 0.06259 Eigenvalues --- 0.06747 0.07205 0.07864 0.08643 0.08755 Eigenvalues --- 0.09009 0.11682 0.11913 0.13116 0.15990 Eigenvalues --- 0.15994 0.16559 0.19092 0.30420 0.31307 Eigenvalues --- 0.33984 0.36377 0.36378 0.36418 0.36418 Eigenvalues --- 0.36826 0.36826 0.37004 0.38037 0.39048 Eigenvalues --- 0.40053 0.605551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D51 D15 D48 D39 1 0.19671 -0.19376 0.19070 -0.19050 0.18917 D50 D49 D47 D13 D45 1 -0.18885 -0.18651 -0.18558 0.18489 -0.18446 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03222 0.03222 0.04452 0.05941 2 R2 -0.16010 -0.16010 -0.00003 0.01631 3 R3 0.00294 0.00294 -0.00434 0.02025 4 R4 0.00347 0.00347 -0.00089 0.02078 5 R5 0.17692 0.17692 0.00045 0.02271 6 R6 -0.00621 -0.00621 -0.00086 0.02394 7 R7 0.00000 0.00000 -0.00280 0.02502 8 R8 0.03286 0.03286 0.00022 0.03126 9 R9 0.00000 0.00000 0.00065 0.04063 10 R10 -0.14688 -0.14688 0.00118 0.04224 11 R11 0.00294 0.00294 -0.00020 0.04735 12 R12 0.00351 0.00351 -0.00631 0.04839 13 R13 0.18609 0.18609 -0.00036 0.00980 14 R14 0.05276 0.05276 -0.00074 0.05972 15 R15 0.00309 0.00309 -0.00984 0.06259 16 R16 0.00620 0.00620 0.00073 0.06747 17 R17 0.00309 0.00309 -0.00132 0.07205 18 R18 0.00619 0.00619 0.00093 0.07864 19 R19 0.39728 0.39728 0.01397 0.08643 20 R20 0.39750 0.39750 0.00811 0.08755 21 A1 -0.00432 -0.00432 0.00702 0.09009 22 A2 -0.01734 -0.01734 0.00119 0.11682 23 A3 -0.02035 -0.02035 0.00131 0.11913 24 A4 -0.01322 -0.01322 -0.00115 0.13116 25 A5 0.00390 0.00390 0.00002 0.15990 26 A6 0.13374 0.13374 0.00243 0.15994 27 A7 -0.02031 -0.02031 -0.01543 0.16559 28 A8 -0.01746 -0.01746 0.00163 0.19092 29 A9 -0.00307 -0.00307 0.01106 0.30420 30 A10 0.00157 0.00157 0.01002 0.31307 31 A11 0.00155 0.00155 -0.02091 0.33984 32 A12 -0.00243 -0.00243 0.01291 0.36377 33 A13 0.00129 0.00129 0.00001 0.36378 34 A14 0.00117 0.00117 0.01057 0.36418 35 A15 -0.00892 -0.00892 0.00009 0.36418 36 A16 -0.01845 -0.01845 0.01078 0.36826 37 A17 -0.01950 -0.01950 0.01084 0.36826 38 A18 -0.02627 -0.02627 -0.00184 0.37004 39 A19 0.01148 0.01148 0.02323 0.38037 40 A20 0.12962 0.12962 0.01784 0.39048 41 A21 -0.02120 -0.02120 -0.00234 0.40053 42 A22 -0.00338 -0.00338 0.04593 0.60555 43 A23 0.01059 0.01059 0.000001000.00000 44 A24 -0.05093 -0.05093 0.000001000.00000 45 A25 0.16163 0.16163 0.000001000.00000 46 A26 -0.01994 -0.01994 0.000001000.00000 47 A27 -0.01607 -0.01607 0.000001000.00000 48 A28 -0.01542 -0.01542 0.000001000.00000 49 A29 0.00784 0.00784 0.000001000.00000 50 A30 -0.04440 -0.04440 0.000001000.00000 51 A31 0.16406 0.16406 0.000001000.00000 52 A32 -0.02045 -0.02045 0.000001000.00000 53 A33 -0.01993 -0.01993 0.000001000.00000 54 A34 -0.01356 -0.01356 0.000001000.00000 55 A35 -0.18320 -0.18320 0.000001000.00000 56 A36 -0.11317 -0.11317 0.000001000.00000 57 A37 -0.18441 -0.18441 0.000001000.00000 58 A38 -0.11654 -0.11654 0.000001000.00000 59 D1 -0.00083 -0.00083 0.000001000.00000 60 D2 -0.00248 -0.00248 0.000001000.00000 61 D3 -0.01959 -0.01959 0.000001000.00000 62 D4 -0.02124 -0.02124 0.000001000.00000 63 D5 -0.14677 -0.14677 0.000001000.00000 64 D6 -0.14842 -0.14842 0.000001000.00000 65 D7 0.01737 0.01737 0.000001000.00000 66 D8 0.01573 0.01573 0.000001000.00000 67 D9 -0.00186 -0.00186 0.000001000.00000 68 D10 0.06621 0.06621 0.000001000.00000 69 D11 -0.00501 -0.00501 0.000001000.00000 70 D12 0.02410 0.02410 0.000001000.00000 71 D13 0.09217 0.09217 0.000001000.00000 72 D14 0.02095 0.02095 0.000001000.00000 73 D15 0.02115 0.02115 0.000001000.00000 74 D16 0.08922 0.08922 0.000001000.00000 75 D17 0.01800 0.01800 0.000001000.00000 76 D18 -0.00700 -0.00700 0.000001000.00000 77 D19 0.01968 0.01968 0.000001000.00000 78 D20 -0.00134 -0.00134 0.000001000.00000 79 D21 -0.00255 -0.00255 0.000001000.00000 80 D22 0.00035 0.00035 0.000001000.00000 81 D23 -0.00087 -0.00087 0.000001000.00000 82 D24 0.00673 0.00673 0.000001000.00000 83 D25 0.01955 0.01955 0.000001000.00000 84 D26 0.14661 0.14661 0.000001000.00000 85 D27 -0.00909 -0.00909 0.000001000.00000 86 D28 0.00792 0.00792 0.000001000.00000 87 D29 0.02074 0.02074 0.000001000.00000 88 D30 0.14780 0.14780 0.000001000.00000 89 D31 -0.00790 -0.00790 0.000001000.00000 90 D32 0.00029 0.00029 0.000001000.00000 91 D33 -0.07585 -0.07585 0.000001000.00000 92 D34 0.02438 0.02438 0.000001000.00000 93 D35 -0.02346 -0.02346 0.000001000.00000 94 D36 -0.09960 -0.09960 0.000001000.00000 95 D37 0.00062 0.00062 0.000001000.00000 96 D38 -0.02770 -0.02770 0.000001000.00000 97 D39 -0.10383 -0.10383 0.000001000.00000 98 D40 -0.00361 -0.00361 0.000001000.00000 99 D41 0.02109 0.02109 0.000001000.00000 100 D42 -0.00333 -0.00333 0.000001000.00000 101 D43 -0.00074 -0.00074 0.000001000.00000 102 D44 -0.07666 -0.07666 0.000001000.00000 103 D45 -0.20949 -0.20949 0.000001000.00000 104 D46 0.08252 0.08252 0.000001000.00000 105 D47 0.00660 0.00660 0.000001000.00000 106 D48 -0.12623 -0.12623 0.000001000.00000 107 D49 0.21816 0.21816 0.000001000.00000 108 D50 0.14224 0.14224 0.000001000.00000 109 D51 0.00941 0.00941 0.000001000.00000 110 D52 -0.15953 -0.15953 0.000001000.00000 111 D53 -0.16391 -0.16391 0.000001000.00000 112 D54 -0.02090 -0.02090 0.000001000.00000 113 D55 -0.02528 -0.02528 0.000001000.00000 114 D56 0.13263 0.13263 0.000001000.00000 115 D57 0.14510 0.14510 0.000001000.00000 116 D58 -0.00727 -0.00727 0.000001000.00000 117 D59 0.00520 0.00520 0.000001000.00000 RFO step: Lambda0=8.323053199D-02 Lambda=-1.59058253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.204 Iteration 1 RMS(Cart)= 0.01962734 RMS(Int)= 0.00067472 Iteration 2 RMS(Cart)= 0.00041376 RMS(Int)= 0.00041340 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00041340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69940 -0.01176 0.00000 -0.01474 -0.01474 2.68466 R2 3.67728 0.01262 0.00000 0.07534 0.07524 3.75252 R3 2.03432 0.01494 0.00000 0.00284 0.00284 2.03717 R4 2.00522 0.01424 0.00000 0.00451 0.00500 2.01022 R5 3.28013 0.00640 0.00000 -0.06440 -0.06422 3.21591 R6 2.47846 0.08712 0.00000 0.01675 0.01673 2.49519 R7 2.02810 0.02157 0.00000 0.00572 0.00572 2.03382 R8 2.70967 -0.01616 0.00000 -0.01633 -0.01635 2.69332 R9 2.02810 0.02167 0.00000 0.00575 0.00575 2.03385 R10 3.66518 0.01686 0.00000 0.07223 0.07200 3.73718 R11 2.03432 0.01553 0.00000 0.00300 0.00300 2.03733 R12 2.02089 0.00856 0.00000 0.00284 0.00330 2.02419 R13 3.20724 0.00743 0.00000 -0.06731 -0.06713 3.14011 R14 2.76754 -0.02731 0.00000 -0.02960 -0.02958 2.73796 R15 2.03495 0.01830 0.00000 0.00369 0.00369 2.03864 R16 1.92517 0.04365 0.00000 0.00946 0.01054 1.93571 R17 2.03495 0.01790 0.00000 0.00358 0.00358 2.03853 R18 1.91455 0.04445 0.00000 0.00971 0.01077 1.92533 R19 4.10800 0.03810 0.00000 -0.13627 -0.13705 3.97095 R20 4.09250 0.03543 0.00000 -0.13748 -0.13818 3.95431 A1 1.98948 -0.00898 0.00000 -0.00372 -0.00376 1.98571 A2 2.10850 -0.00025 0.00000 0.00625 0.00619 2.11469 A3 2.00688 0.00278 0.00000 0.01232 0.01159 2.01847 A4 1.84517 -0.01404 0.00000 -0.00411 -0.00374 1.84143 A5 1.89740 0.00615 0.00000 -0.00100 -0.00123 1.89617 A6 1.19131 0.00364 0.00000 -0.04696 -0.04614 1.14518 A7 2.05757 -0.00254 0.00000 0.00482 0.00423 2.06180 A8 1.57878 -0.00076 0.00000 0.00731 0.00761 1.58638 A9 2.09700 -0.00203 0.00000 0.00212 0.00189 2.09889 A10 2.07000 -0.00158 0.00000 -0.00262 -0.00252 2.06748 A11 2.11576 0.00352 0.00000 0.00031 0.00041 2.11617 A12 2.10681 -0.00276 0.00000 0.00114 0.00090 2.10771 A13 2.11084 0.00423 0.00000 0.00099 0.00111 2.11194 A14 2.06513 -0.00154 0.00000 -0.00232 -0.00221 2.06292 A15 2.00734 -0.01038 0.00000 -0.00260 -0.00266 2.00468 A16 2.10596 -0.00152 0.00000 0.00605 0.00600 2.11195 A17 1.99508 0.00367 0.00000 0.01271 0.01209 2.00717 A18 1.89226 -0.01538 0.00000 0.00036 0.00066 1.89291 A19 1.86926 0.00835 0.00000 -0.00281 -0.00307 1.86619 A20 1.21543 0.00458 0.00000 -0.04522 -0.04443 1.17100 A21 2.06897 -0.00297 0.00000 0.00471 0.00406 2.07302 A22 1.51500 0.00165 0.00000 0.00314 0.00346 1.51846 A23 1.88395 0.01212 0.00000 -0.00171 -0.00180 1.88215 A24 2.17449 -0.00945 0.00000 0.00998 0.00945 2.18394 A25 1.06370 -0.00463 0.00000 -0.06719 -0.06666 0.99704 A26 1.94804 -0.00156 0.00000 0.01451 0.01434 1.96238 A27 2.26691 0.00045 0.00000 0.00212 0.00047 2.26738 A28 1.98093 0.00095 0.00000 0.00662 0.00670 1.98763 A29 1.93829 0.01081 0.00000 -0.00148 -0.00165 1.93665 A30 2.08225 -0.00788 0.00000 0.00865 0.00827 2.09052 A31 1.09667 -0.00397 0.00000 -0.06780 -0.06726 1.02941 A32 1.94704 -0.00065 0.00000 0.01506 0.01491 1.96195 A33 2.21431 0.00046 0.00000 0.00409 0.00266 2.21698 A34 2.02985 -0.00006 0.00000 0.00525 0.00502 2.03487 A35 1.52551 -0.00634 0.00000 0.07423 0.07485 1.60035 A36 1.03154 -0.00210 0.00000 0.04887 0.04897 1.08052 A37 1.49889 -0.00772 0.00000 0.07393 0.07453 1.57342 A38 1.00286 -0.00499 0.00000 0.04897 0.04911 1.05197 D1 0.79280 -0.00408 0.00000 0.00341 0.00394 0.79674 D2 -2.31760 -0.00117 0.00000 0.01034 0.01088 -2.30672 D3 3.10350 -0.00521 0.00000 0.00443 0.00445 3.10795 D4 -0.00691 -0.00230 0.00000 0.01136 0.01139 0.00448 D5 -0.53567 -0.00591 0.00000 0.05482 0.05476 -0.48090 D6 2.63712 -0.00301 0.00000 0.06174 0.06170 2.69881 D7 1.35426 0.00503 0.00000 -0.00432 -0.00489 1.34937 D8 -1.75614 0.00794 0.00000 0.00261 0.00205 -1.75410 D9 -0.71477 -0.00086 0.00000 -0.00235 -0.00283 -0.71759 D10 -3.01651 -0.00370 0.00000 -0.03266 -0.03281 -3.04932 D11 1.40885 -0.00483 0.00000 -0.00638 -0.00640 1.40246 D12 -3.12252 0.00209 0.00000 -0.00686 -0.00695 -3.12948 D13 0.85892 -0.00076 0.00000 -0.03717 -0.03693 0.82198 D14 -0.99890 -0.00188 0.00000 -0.01089 -0.01053 -1.00943 D15 1.18203 0.00593 0.00000 -0.00318 -0.00348 1.17856 D16 -1.11971 0.00308 0.00000 -0.03349 -0.03345 -1.15316 D17 -2.97753 0.00196 0.00000 -0.00722 -0.00705 -2.98458 D18 -1.92848 -0.00199 0.00000 -0.00146 -0.00119 -1.92967 D19 2.22019 0.00116 0.00000 -0.00975 -0.00958 2.21061 D20 0.00105 0.00102 0.00000 0.00126 0.00124 0.00229 D21 -3.10924 0.00383 0.00000 0.00813 0.00815 -3.10109 D22 3.11062 -0.00206 0.00000 -0.00591 -0.00595 3.10467 D23 0.00033 0.00075 0.00000 0.00096 0.00096 0.00129 D24 -0.81720 0.00416 0.00000 -0.00595 -0.00648 -0.82368 D25 -3.10063 0.00467 0.00000 -0.00512 -0.00511 -3.10574 D26 0.54148 0.00712 0.00000 -0.05457 -0.05454 0.48693 D27 -1.40038 -0.00378 0.00000 0.00147 0.00209 -1.39829 D28 2.29390 0.00153 0.00000 -0.01258 -0.01315 2.28075 D29 0.01046 0.00204 0.00000 -0.01176 -0.01177 -0.00131 D30 -2.63062 0.00449 0.00000 -0.06121 -0.06121 -2.69182 D31 1.71072 -0.00641 0.00000 -0.00516 -0.00457 1.70614 D32 0.72511 0.00175 0.00000 0.00288 0.00343 0.72854 D33 3.06238 0.00405 0.00000 0.03572 0.03596 3.09834 D34 -1.47819 0.00668 0.00000 -0.00071 -0.00075 -1.47894 D35 3.11763 -0.00188 0.00000 0.00636 0.00653 3.12415 D36 -0.82828 0.00041 0.00000 0.03920 0.03905 -0.78923 D37 0.91433 0.00304 0.00000 0.00277 0.00234 0.91668 D38 -1.16235 -0.00655 0.00000 0.00462 0.00499 -1.15736 D39 1.17493 -0.00425 0.00000 0.03746 0.03751 1.21244 D40 2.91754 -0.00162 0.00000 0.00104 0.00081 2.91835 D41 1.88496 0.00278 0.00000 -0.00431 -0.00473 1.88023 D42 -2.28087 -0.00037 0.00000 0.00329 0.00298 -2.27789 D43 -0.00366 -0.00019 0.00000 0.00051 0.00047 -0.00319 D44 2.36520 -0.00176 0.00000 0.02594 0.02554 2.39074 D45 -1.24578 -0.00241 0.00000 0.08625 0.08578 -1.16000 D46 -2.45350 0.00286 0.00000 -0.02662 -0.02624 -2.47974 D47 -0.08464 0.00129 0.00000 -0.00120 -0.00117 -0.08581 D48 2.58756 0.00064 0.00000 0.05911 0.05907 2.64664 D49 1.16145 0.00312 0.00000 -0.08839 -0.08790 1.07356 D50 -2.75287 0.00154 0.00000 -0.06296 -0.06282 -2.81570 D51 -0.08067 0.00090 0.00000 -0.00265 -0.00258 -0.08325 D52 -1.56579 -0.01306 0.00000 0.05995 0.06010 -1.50570 D53 -1.68595 -0.01374 0.00000 0.06183 0.06164 -1.62431 D54 2.05623 -0.01227 0.00000 -0.00438 -0.00388 2.05235 D55 1.93607 -0.01295 0.00000 -0.00250 -0.00233 1.93374 D56 1.69099 0.01132 0.00000 -0.05072 -0.05079 1.64020 D57 1.77894 0.01258 0.00000 -0.05585 -0.05563 1.72332 D58 -1.93909 0.01053 0.00000 0.01425 0.01384 -1.92525 D59 -1.85113 0.01179 0.00000 0.00912 0.00900 -1.84213 Item Value Threshold Converged? Maximum Force 0.087122 0.000450 NO RMS Force 0.013556 0.000300 NO Maximum Displacement 0.089558 0.001800 NO RMS Displacement 0.019624 0.001200 NO Predicted change in Energy= 1.544069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548308 1.242013 0.591547 2 6 0 -2.755048 0.616379 0.178471 3 6 0 -2.858622 -0.699925 0.186451 4 6 0 -1.768436 -1.514395 0.610068 5 6 0 -0.017368 -1.032469 -0.172578 6 6 0 0.085843 0.412716 -0.173318 7 1 0 -1.437072 2.313867 0.561736 8 1 0 -0.963329 0.696346 1.292715 9 1 0 -3.561119 1.237709 -0.171555 10 1 0 -3.753707 -1.187718 -0.158846 11 1 0 -1.837105 -2.590068 0.587129 12 1 0 -1.108002 -1.054837 1.317180 13 1 0 0.920241 -1.512085 0.061231 14 1 0 -0.688964 -1.643635 -0.646595 15 1 0 1.058672 0.755725 0.142332 16 1 0 -0.474312 1.067489 -0.716946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420658 0.000000 3 C 2.377424 1.320397 0.000000 4 C 2.765245 2.387442 1.425243 0.000000 5 C 2.846213 3.215094 2.883090 1.977631 0.000000 6 C 1.985749 2.869825 3.168166 2.786719 1.448866 7 H 1.078023 2.182984 3.353295 3.842880 3.708468 8 H 1.063762 2.111444 2.601063 2.449812 2.455754 9 H 2.152615 1.076252 2.091913 3.376199 4.208548 10 H 3.366076 2.089466 1.076267 2.153891 3.739588 11 H 3.842950 3.360197 2.185562 1.078107 2.512909 12 H 2.448659 2.608138 2.114043 1.071155 1.846445 13 H 3.736311 4.248747 3.867180 2.744123 1.078799 14 H 3.255523 3.171294 2.508380 1.661675 1.024332 15 H 2.689724 3.816436 4.179241 3.655784 2.110609 16 H 1.701787 2.491391 3.102388 3.178340 2.216970 6 7 8 9 10 6 C 0.000000 7 H 2.544395 0.000000 8 H 1.824955 1.837154 0.000000 9 H 3.739110 2.491467 3.030788 0.000000 10 H 4.159777 4.259945 3.666462 2.433095 0.000000 11 H 3.645919 4.920290 3.473018 4.266111 2.489263 12 H 2.408436 3.468018 1.757319 3.672858 3.032502 13 H 2.110946 4.521652 3.153023 5.262902 4.690356 14 H 2.247865 4.204944 3.051510 4.095984 3.136624 15 H 1.078743 2.971942 2.327099 4.655459 5.198718 16 H 1.018839 2.028643 2.101338 3.139236 4.018938 11 12 13 14 15 11 H 0.000000 12 H 1.849729 0.000000 13 H 3.006921 2.429043 0.000000 14 H 1.932884 2.092531 1.762913 0.000000 15 H 4.447213 3.058247 2.273478 3.071411 0.000000 16 H 4.115281 3.007241 3.033898 2.720518 1.784824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374107 -1.374115 0.357137 2 6 0 1.428835 -0.586923 -0.177790 3 6 0 1.344416 0.730761 -0.172146 4 6 0 0.200711 1.385656 0.370411 5 6 0 -1.537147 0.653069 -0.224726 6 6 0 -1.433275 -0.792069 -0.224065 7 1 0 0.413901 -2.451116 0.332222 8 1 0 -0.204706 -0.911105 1.120149 9 1 0 2.273286 -1.090387 -0.615677 10 1 0 2.119241 1.337812 -0.607446 11 1 0 0.112880 2.459934 0.347430 12 1 0 -0.308771 0.843010 1.140695 13 1 0 -2.503239 0.996570 0.110656 14 1 0 -1.013482 1.349370 -0.763425 15 1 0 -2.308347 -1.267114 0.190986 16 1 0 -0.846642 -1.365247 -0.828516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9601203 3.7489173 2.3313865 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0590413329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000129 -0.000421 0.001307 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.244279073926 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049037438 -0.001384879 0.015090309 2 6 0.038727948 0.088522528 0.007500394 3 6 0.025223067 -0.096954851 0.007997918 4 6 -0.049374243 0.014506733 0.020301194 5 6 0.043011857 0.099695212 -0.011553267 6 6 0.028591813 -0.105197059 -0.008593370 7 1 0.000953300 0.013606848 -0.002276321 8 1 0.006465165 0.001126922 0.049436921 9 1 -0.012704715 0.012083401 -0.008109534 10 1 -0.014375194 -0.010278353 -0.008105761 11 1 -0.003139688 -0.014223895 0.000252447 12 1 0.002473130 -0.004651979 0.045744675 13 1 0.007554690 -0.013174858 0.020291815 14 1 -0.018329311 -0.028620298 -0.071573483 15 1 0.008729471 0.012468771 0.015532303 16 1 -0.014769853 0.032475758 -0.071936237 ------------------------------------------------------------------- Cartesian Forces: Max 0.105197059 RMS 0.037823811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090779677 RMS 0.014180260 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.02789 0.00965 0.01346 0.02011 0.02061 Eigenvalues --- 0.02189 0.02380 0.02407 0.02968 0.03922 Eigenvalues --- 0.04093 0.04541 0.04604 0.04892 0.05897 Eigenvalues --- 0.06381 0.06604 0.07455 0.08339 0.08999 Eigenvalues --- 0.09329 0.11689 0.11937 0.13186 0.15985 Eigenvalues --- 0.15986 0.16425 0.19092 0.30776 0.31646 Eigenvalues --- 0.33273 0.36378 0.36380 0.36418 0.36419 Eigenvalues --- 0.36826 0.36831 0.37026 0.37712 0.38833 Eigenvalues --- 0.39524 0.599841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 D49 D45 A37 1 0.40127 0.40075 0.21616 -0.20958 -0.18853 A35 R13 R5 D53 A31 1 -0.18649 0.18527 0.17719 -0.16294 0.16249 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03217 0.03217 0.03124 -0.02789 2 R2 -0.15803 -0.15803 -0.00148 0.00965 3 R3 0.00316 0.00316 -0.00899 0.01346 4 R4 0.00238 0.00238 0.00079 0.02011 5 R5 0.17719 0.17719 -0.00586 0.02061 6 R6 -0.00521 -0.00521 -0.00004 0.02189 7 R7 0.00031 0.00031 -0.00215 0.02380 8 R8 0.03304 0.03304 0.00251 0.02407 9 R9 0.00031 0.00031 0.00133 0.02968 10 R10 -0.14347 -0.14347 0.00455 0.03922 11 R11 0.00317 0.00317 0.00392 0.04093 12 R12 0.00297 0.00297 0.00210 0.04541 13 R13 0.18527 0.18527 -0.01201 0.04604 14 R14 0.05219 0.05219 0.02918 0.04892 15 R15 0.00336 0.00336 0.00026 0.05897 16 R16 0.00222 0.00222 -0.00337 0.06381 17 R17 0.00335 0.00335 0.00472 0.06604 18 R18 0.00183 0.00183 0.00071 0.07455 19 R19 0.40127 0.40127 -0.00112 0.08339 20 R20 0.40075 0.40075 0.00318 0.08999 21 A1 -0.00426 -0.00426 0.00719 0.09329 22 A2 -0.01344 -0.01344 0.00141 0.11689 23 A3 -0.01948 -0.01948 0.00131 0.11937 24 A4 -0.01410 -0.01410 -0.00089 0.13186 25 A5 0.00381 0.00381 0.00032 0.15985 26 A6 0.12830 0.12830 0.00046 0.15986 27 A7 -0.01787 -0.01787 -0.01365 0.16425 28 A8 -0.01928 -0.01928 0.00147 0.19092 29 A9 -0.00188 -0.00188 0.00926 0.30776 30 A10 0.00089 0.00089 0.00649 0.31646 31 A11 0.00099 0.00099 -0.02779 0.33273 32 A12 -0.00100 -0.00100 0.00117 0.36378 33 A13 0.00063 0.00063 0.01136 0.36380 34 A14 0.00036 0.00036 0.00293 0.36418 35 A15 -0.00930 -0.00930 0.00983 0.36419 36 A16 -0.01470 -0.01470 0.00005 0.36826 37 A17 -0.01889 -0.01889 0.01400 0.36831 38 A18 -0.02716 -0.02716 -0.00309 0.37026 39 A19 0.01187 0.01187 0.02475 0.37712 40 A20 0.12457 0.12457 0.01224 0.38833 41 A21 -0.01845 -0.01845 0.00566 0.39524 42 A22 -0.00523 -0.00523 0.04521 0.59984 43 A23 0.01107 0.01107 0.000001000.00000 44 A24 -0.04864 -0.04864 0.000001000.00000 45 A25 0.15923 0.15923 0.000001000.00000 46 A26 -0.02246 -0.02246 0.000001000.00000 47 A27 -0.00499 -0.00499 0.000001000.00000 48 A28 -0.01531 -0.01531 0.000001000.00000 49 A29 0.00857 0.00857 0.000001000.00000 50 A30 -0.04395 -0.04395 0.000001000.00000 51 A31 0.16249 0.16249 0.000001000.00000 52 A32 -0.02281 -0.02281 0.000001000.00000 53 A33 -0.01075 -0.01075 0.000001000.00000 54 A34 -0.01138 -0.01138 0.000001000.00000 55 A35 -0.18649 -0.18649 0.000001000.00000 56 A36 -0.11447 -0.11447 0.000001000.00000 57 A37 -0.18853 -0.18853 0.000001000.00000 58 A38 -0.11892 -0.11892 0.000001000.00000 59 D1 -0.00316 -0.00316 0.000001000.00000 60 D2 -0.00320 -0.00320 0.000001000.00000 61 D3 -0.01755 -0.01755 0.000001000.00000 62 D4 -0.01760 -0.01760 0.000001000.00000 63 D5 -0.14340 -0.14340 0.000001000.00000 64 D6 -0.14345 -0.14345 0.000001000.00000 65 D7 0.02100 0.02100 0.000001000.00000 66 D8 0.02096 0.02096 0.000001000.00000 67 D9 0.00065 0.00065 0.000001000.00000 68 D10 0.07388 0.07388 0.000001000.00000 69 D11 -0.00278 -0.00278 0.000001000.00000 70 D12 0.02083 0.02083 0.000001000.00000 71 D13 0.09406 0.09406 0.000001000.00000 72 D14 0.01740 0.01740 0.000001000.00000 73 D15 0.01984 0.01984 0.000001000.00000 74 D16 0.09306 0.09306 0.000001000.00000 75 D17 0.01641 0.01641 0.000001000.00000 76 D18 -0.00669 -0.00669 0.000001000.00000 77 D19 0.01684 0.01684 0.000001000.00000 78 D20 -0.00117 -0.00117 0.000001000.00000 79 D21 -0.00081 -0.00081 0.000001000.00000 80 D22 -0.00113 -0.00113 0.000001000.00000 81 D23 -0.00076 -0.00076 0.000001000.00000 82 D24 0.00918 0.00918 0.000001000.00000 83 D25 0.01760 0.01760 0.000001000.00000 84 D26 0.14353 0.14353 0.000001000.00000 85 D27 -0.01278 -0.01278 0.000001000.00000 86 D28 0.00883 0.00883 0.000001000.00000 87 D29 0.01724 0.01724 0.000001000.00000 88 D30 0.14318 0.14318 0.000001000.00000 89 D31 -0.01313 -0.01313 0.000001000.00000 90 D32 -0.00215 -0.00215 0.000001000.00000 91 D33 -0.08316 -0.08316 0.000001000.00000 92 D34 0.02243 0.02243 0.000001000.00000 93 D35 -0.02035 -0.02035 0.000001000.00000 94 D36 -0.10136 -0.10136 0.000001000.00000 95 D37 0.00423 0.00423 0.000001000.00000 96 D38 -0.02688 -0.02688 0.000001000.00000 97 D39 -0.10789 -0.10789 0.000001000.00000 98 D40 -0.00230 -0.00230 0.000001000.00000 99 D41 0.02135 0.02135 0.000001000.00000 100 D42 -0.00011 -0.00011 0.000001000.00000 101 D43 -0.00089 -0.00089 0.000001000.00000 102 D44 -0.08014 -0.08014 0.000001000.00000 103 D45 -0.20958 -0.20958 0.000001000.00000 104 D46 0.08396 0.08396 0.000001000.00000 105 D47 0.00471 0.00471 0.000001000.00000 106 D48 -0.12474 -0.12474 0.000001000.00000 107 D49 0.21616 0.21616 0.000001000.00000 108 D50 0.13692 0.13692 0.000001000.00000 109 D51 0.00747 0.00747 0.000001000.00000 110 D52 -0.16008 -0.16008 0.000001000.00000 111 D53 -0.16294 -0.16294 0.000001000.00000 112 D54 -0.02505 -0.02505 0.000001000.00000 113 D55 -0.02791 -0.02791 0.000001000.00000 114 D56 0.13369 0.13369 0.000001000.00000 115 D57 0.14451 0.14451 0.000001000.00000 116 D58 -0.00268 -0.00268 0.000001000.00000 117 D59 0.00814 0.00814 0.000001000.00000 RFO step: Lambda0=2.026583759D-02 Lambda=-2.74679197D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02261382 RMS(Int)= 0.00074935 Iteration 2 RMS(Cart)= 0.00046536 RMS(Int)= 0.00040063 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00040063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68466 -0.01992 0.00000 -0.02665 -0.02669 2.65797 R2 3.75252 0.02830 0.00000 0.14286 0.14317 3.89570 R3 2.03717 0.01369 0.00000 0.00692 0.00692 2.04409 R4 2.01022 0.01320 0.00000 0.01357 0.01414 2.02436 R5 3.21591 0.01281 0.00000 -0.00022 -0.00043 3.21548 R6 2.49519 0.09078 0.00000 0.04008 0.03997 2.53516 R7 2.03382 0.01913 0.00000 0.01075 0.01075 2.04458 R8 2.69332 -0.02367 0.00000 -0.02955 -0.02963 2.66369 R9 2.03385 0.01921 0.00000 0.01080 0.01080 2.04465 R10 3.73718 0.03229 0.00000 0.14172 0.14199 3.87917 R11 2.03733 0.01439 0.00000 0.00744 0.00744 2.04477 R12 2.02419 0.00797 0.00000 0.01032 0.01088 2.03507 R13 3.14011 0.01419 0.00000 -0.00071 -0.00091 3.13920 R14 2.73796 -0.03670 0.00000 -0.05441 -0.05429 2.68367 R15 2.03864 0.01682 0.00000 0.00876 0.00876 2.04740 R16 1.93571 0.04354 0.00000 0.02787 0.02880 1.96450 R17 2.03853 0.01638 0.00000 0.00845 0.00845 2.04698 R18 1.92533 0.04419 0.00000 0.02839 0.02930 1.95463 R19 3.97095 0.03596 0.00000 -0.06327 -0.06413 3.90682 R20 3.95431 0.03377 0.00000 -0.06481 -0.06562 3.88869 A1 1.98571 -0.00839 0.00000 -0.01174 -0.01164 1.97407 A2 2.11469 0.00004 0.00000 0.00214 0.00202 2.11671 A3 2.01847 0.00340 0.00000 0.02076 0.02000 2.03847 A4 1.84143 -0.01227 0.00000 -0.00928 -0.00889 1.83253 A5 1.89617 0.00552 0.00000 -0.00004 -0.00036 1.89582 A6 1.14518 0.00167 0.00000 -0.02941 -0.02836 1.11681 A7 2.06180 -0.00265 0.00000 -0.00425 -0.00454 2.05725 A8 1.58638 0.00003 0.00000 0.00845 0.00866 1.59504 A9 2.09889 -0.00158 0.00000 0.00840 0.00821 2.10710 A10 2.06748 -0.00072 0.00000 -0.00514 -0.00511 2.06237 A11 2.11617 0.00219 0.00000 -0.00389 -0.00386 2.11231 A12 2.10771 -0.00244 0.00000 0.00617 0.00594 2.11365 A13 2.11194 0.00285 0.00000 -0.00254 -0.00249 2.10945 A14 2.06292 -0.00051 0.00000 -0.00423 -0.00419 2.05874 A15 2.00468 -0.00980 0.00000 -0.01121 -0.01105 1.99363 A16 2.11195 -0.00107 0.00000 0.00187 0.00178 2.11373 A17 2.00717 0.00428 0.00000 0.02196 0.02124 2.02841 A18 1.89291 -0.01355 0.00000 -0.00672 -0.00637 1.88655 A19 1.86619 0.00764 0.00000 -0.00067 -0.00107 1.86512 A20 1.17100 0.00253 0.00000 -0.02762 -0.02661 1.14439 A21 2.07302 -0.00310 0.00000 -0.00585 -0.00611 2.06691 A22 1.51846 0.00247 0.00000 0.00780 0.00802 1.52648 A23 1.88215 0.01132 0.00000 0.00146 0.00112 1.88327 A24 2.18394 -0.00848 0.00000 -0.00534 -0.00555 2.17839 A25 0.99704 -0.00628 0.00000 -0.06261 -0.06221 0.93483 A26 1.96238 -0.00128 0.00000 0.01952 0.01946 1.98184 A27 2.26738 0.00131 0.00000 -0.00742 -0.00849 2.25889 A28 1.98763 0.00045 0.00000 0.00889 0.00822 1.99585 A29 1.93665 0.01019 0.00000 0.00001 -0.00022 1.93642 A30 2.09052 -0.00694 0.00000 -0.00321 -0.00346 2.08706 A31 1.02941 -0.00591 0.00000 -0.06376 -0.06329 0.96613 A32 1.96195 -0.00057 0.00000 0.02015 0.02003 1.98198 A33 2.21698 0.00160 0.00000 -0.00225 -0.00333 2.21364 A34 2.03487 -0.00057 0.00000 0.00445 0.00369 2.03856 A35 1.60035 -0.00214 0.00000 0.07824 0.07882 1.67917 A36 1.08052 0.00170 0.00000 0.06316 0.06369 1.14420 A37 1.57342 -0.00331 0.00000 0.07783 0.07834 1.65176 A38 1.05197 -0.00095 0.00000 0.06232 0.06276 1.11473 D1 0.79674 -0.00409 0.00000 0.00357 0.00413 0.80087 D2 -2.30672 -0.00086 0.00000 0.02205 0.02251 -2.28421 D3 3.10795 -0.00524 0.00000 -0.00838 -0.00823 3.09971 D4 0.00448 -0.00201 0.00000 0.01011 0.01015 0.01463 D5 -0.48090 -0.00399 0.00000 0.03527 0.03531 -0.44560 D6 2.69881 -0.00076 0.00000 0.05376 0.05369 2.75250 D7 1.34937 0.00290 0.00000 -0.01345 -0.01375 1.33562 D8 -1.75410 0.00614 0.00000 0.00503 0.00463 -1.74947 D9 -0.71759 -0.00054 0.00000 -0.00099 -0.00142 -0.71901 D10 -3.04932 -0.00395 0.00000 -0.02929 -0.02918 -3.07850 D11 1.40246 -0.00394 0.00000 -0.00880 -0.00884 1.39361 D12 -3.12948 0.00205 0.00000 0.00760 0.00744 -3.12204 D13 0.82198 -0.00136 0.00000 -0.02069 -0.02032 0.80166 D14 -1.00943 -0.00136 0.00000 -0.00020 0.00001 -1.00942 D15 1.17856 0.00663 0.00000 0.01741 0.01713 1.19569 D16 -1.15316 0.00322 0.00000 -0.01089 -0.01063 -1.16379 D17 -2.98458 0.00322 0.00000 0.00960 0.00971 -2.97487 D18 -1.92967 -0.00101 0.00000 0.00294 0.00289 -1.92678 D19 2.21061 0.00136 0.00000 -0.00036 -0.00038 2.21022 D20 0.00229 0.00104 0.00000 0.00204 0.00199 0.00428 D21 -3.10109 0.00416 0.00000 0.02082 0.02069 -3.08040 D22 3.10467 -0.00235 0.00000 -0.01699 -0.01693 3.08774 D23 0.00129 0.00077 0.00000 0.00179 0.00176 0.00306 D24 -0.82368 0.00421 0.00000 -0.00530 -0.00589 -0.82957 D25 -3.10574 0.00469 0.00000 0.00706 0.00690 -3.09884 D26 0.48693 0.00514 0.00000 -0.03354 -0.03362 0.45331 D27 -1.39829 -0.00154 0.00000 0.01313 0.01342 -1.38486 D28 2.28075 0.00125 0.00000 -0.02353 -0.02403 2.25672 D29 -0.00131 0.00173 0.00000 -0.01118 -0.01124 -0.01255 D30 -2.69182 0.00219 0.00000 -0.05178 -0.05176 -2.74359 D31 1.70614 -0.00450 0.00000 -0.00510 -0.00472 1.70142 D32 0.72854 0.00125 0.00000 -0.00064 -0.00016 0.72839 D33 3.09834 0.00419 0.00000 0.02823 0.02810 3.12644 D34 -1.47894 0.00560 0.00000 0.00418 0.00416 -1.47477 D35 3.12415 -0.00188 0.00000 -0.00925 -0.00900 3.11516 D36 -0.78923 0.00106 0.00000 0.01962 0.01925 -0.76998 D37 0.91668 0.00247 0.00000 -0.00443 -0.00468 0.91200 D38 -1.15736 -0.00740 0.00000 -0.01932 -0.01893 -1.17629 D39 1.21244 -0.00446 0.00000 0.00955 0.00932 1.22176 D40 2.91835 -0.00305 0.00000 -0.01450 -0.01462 2.90373 D41 1.88023 0.00156 0.00000 -0.00804 -0.00810 1.87214 D42 -2.27789 -0.00065 0.00000 -0.00421 -0.00427 -2.28216 D43 -0.00319 -0.00011 0.00000 0.00186 0.00182 -0.00137 D44 2.39074 -0.00056 0.00000 0.01743 0.01708 2.40782 D45 -1.16000 0.00048 0.00000 0.08210 0.08143 -1.07856 D46 -2.47974 0.00178 0.00000 -0.01214 -0.01188 -2.49163 D47 -0.08581 0.00133 0.00000 0.00344 0.00338 -0.08243 D48 2.64664 0.00238 0.00000 0.06811 0.06773 2.71436 D49 1.07356 0.00036 0.00000 -0.07818 -0.07747 0.99608 D50 -2.81570 -0.00009 0.00000 -0.06260 -0.06221 -2.87791 D51 -0.08325 0.00096 0.00000 0.00207 0.00214 -0.08111 D52 -1.50570 -0.01031 0.00000 0.04774 0.04743 -1.45826 D53 -1.62431 -0.01138 0.00000 0.04298 0.04241 -1.58190 D54 2.05235 -0.01142 0.00000 -0.02097 -0.02066 2.03170 D55 1.93374 -0.01250 0.00000 -0.02573 -0.02568 1.90806 D56 1.64020 0.00885 0.00000 -0.04430 -0.04398 1.59622 D57 1.72332 0.01044 0.00000 -0.04143 -0.04092 1.68240 D58 -1.92525 0.00996 0.00000 0.02574 0.02538 -1.89987 D59 -1.84213 0.01156 0.00000 0.02861 0.02844 -1.81369 Item Value Threshold Converged? Maximum Force 0.090780 0.000450 NO RMS Force 0.014180 0.000300 NO Maximum Displacement 0.073534 0.001800 NO RMS Displacement 0.022653 0.001200 NO Predicted change in Energy=-1.900301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574214 1.256352 0.606361 2 6 0 -2.760125 0.627060 0.186897 3 6 0 -2.865788 -0.710303 0.193455 4 6 0 -1.797646 -1.523019 0.624079 5 6 0 0.021387 -1.021571 -0.184332 6 6 0 0.122735 0.394942 -0.186214 7 1 0 -1.465497 2.331899 0.568600 8 1 0 -0.957243 0.714481 1.294320 9 1 0 -3.561960 1.247975 -0.190098 10 1 0 -3.755597 -1.198608 -0.181353 11 1 0 -1.868376 -2.602287 0.592514 12 1 0 -1.109225 -1.074553 1.320282 13 1 0 0.956175 -1.522172 0.037945 14 1 0 -0.699577 -1.632449 -0.617628 15 1 0 1.097584 0.759657 0.113799 16 1 0 -0.489270 1.059709 -0.689606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406536 0.000000 3 C 2.388805 1.341547 0.000000 4 C 2.788393 2.395899 1.409565 0.000000 5 C 2.891379 3.254628 2.928377 2.052768 0.000000 6 C 2.061513 2.916157 3.208891 2.832491 1.420135 7 H 1.081687 2.174450 3.369947 3.869598 3.744795 8 H 1.071245 2.117643 2.623825 2.482319 2.481533 9 H 2.141390 1.081943 2.113438 3.384390 4.241609 10 H 3.377241 2.111785 1.081981 2.141854 3.781133 11 H 3.869860 3.374674 2.175703 1.082044 2.583284 12 H 2.481736 2.627835 2.118474 1.076914 1.882805 13 H 3.800810 4.295610 3.910335 2.815507 1.083437 14 H 3.257040 3.162041 2.490117 1.661194 1.039571 15 H 2.761852 3.860679 4.227937 3.722009 2.102345 16 H 1.701558 2.472291 3.092018 3.179323 2.201772 6 7 8 9 10 6 C 0.000000 7 H 2.616109 0.000000 8 H 1.860225 1.844189 0.000000 9 H 3.782149 2.479046 3.045105 0.000000 10 H 4.192957 4.274514 3.697068 2.454250 0.000000 11 H 3.681619 4.950664 3.510505 4.278461 2.476043 12 H 2.438580 3.506546 1.795665 3.700174 3.045256 13 H 2.102426 4.582570 3.200353 5.304645 4.727958 14 H 2.229939 4.208305 3.038095 4.083242 3.117342 15 H 1.083216 3.041081 2.370229 4.694908 5.241688 16 H 1.034345 2.038276 2.067400 3.118713 4.003400 11 12 13 14 15 11 H 0.000000 12 H 1.854705 0.000000 13 H 3.074456 2.471969 0.000000 14 H 1.941938 2.057804 1.784222 0.000000 15 H 4.508742 3.112866 2.287465 3.080088 0.000000 16 H 4.117764 2.996509 3.047089 2.701319 1.803773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398591 -1.386647 0.364410 2 6 0 1.432297 -0.604838 -0.182006 3 6 0 1.354385 0.734437 -0.177669 4 6 0 0.240909 1.397256 0.377053 5 6 0 -1.572278 0.645515 -0.223861 6 6 0 -1.478779 -0.771538 -0.224621 7 1 0 0.434212 -2.467241 0.331333 8 1 0 -0.204758 -0.928410 1.121744 9 1 0 2.263560 -1.113571 -0.651892 10 1 0 2.120990 1.336530 -0.647226 11 1 0 0.159551 2.475778 0.345580 12 1 0 -0.296574 0.864775 1.143421 13 1 0 -2.535462 1.015636 0.106477 14 1 0 -0.995199 1.345496 -0.731516 15 1 0 -2.354419 -1.263430 0.181156 16 1 0 -0.842649 -1.350670 -0.798916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9101881 3.6337810 2.2789588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3659619672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000181 -0.003033 0.002824 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.224435065543 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.078537035 0.003184876 0.021851062 2 6 0.043268997 0.090293527 0.011409076 3 6 0.028795947 -0.098314763 0.011965653 4 6 -0.079796533 0.014407910 0.025979415 5 6 0.064124413 0.100897981 -0.024224485 6 6 0.048208005 -0.111943429 -0.021099430 7 1 0.001352813 0.010855351 -0.002270281 8 1 0.007759973 0.001644217 0.036093278 9 1 -0.010064787 0.007807296 -0.007974806 10 1 -0.011094581 -0.006323091 -0.008069385 11 1 -0.001823986 -0.011419554 -0.000222627 12 1 0.004458950 -0.004720787 0.033573069 13 1 0.005491123 -0.011738300 0.017248306 14 1 -0.015006839 -0.022138710 -0.053778010 15 1 0.006569010 0.011403824 0.012644384 16 1 -0.013705469 0.026103652 -0.053125218 ------------------------------------------------------------------- Cartesian Forces: Max 0.111943429 RMS 0.039849695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083830156 RMS 0.013953640 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00467 0.00569 0.00954 0.01894 0.01913 Eigenvalues --- 0.02178 0.02266 0.02389 0.02797 0.02998 Eigenvalues --- 0.03850 0.03996 0.04393 0.04465 0.05856 Eigenvalues --- 0.06407 0.06667 0.07571 0.08897 0.09266 Eigenvalues --- 0.09830 0.11626 0.11898 0.13289 0.15969 Eigenvalues --- 0.15976 0.16568 0.19086 0.31243 0.32096 Eigenvalues --- 0.33148 0.36372 0.36378 0.36418 0.36419 Eigenvalues --- 0.36826 0.36830 0.37125 0.37508 0.38780 Eigenvalues --- 0.39591 0.599711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 D49 D45 A37 1 0.40959 0.40847 0.21169 -0.20621 -0.19032 R13 A35 R5 D53 A31 1 0.18948 -0.18777 0.18198 -0.16065 0.15950 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03099 0.03099 0.01417 -0.00467 2 R2 -0.14875 -0.14875 0.03278 0.00569 3 R3 0.00396 0.00396 0.00413 0.00954 4 R4 0.00161 0.00161 -0.01345 0.01894 5 R5 0.18198 0.18198 -0.00278 0.01913 6 R6 -0.00044 -0.00044 0.00009 0.02178 7 R7 0.00141 0.00141 -0.00426 0.02266 8 R8 0.03189 0.03189 0.00012 0.02389 9 R9 0.00142 0.00142 0.00979 0.02797 10 R10 -0.13305 -0.13305 0.02486 0.02998 11 R11 0.00402 0.00402 -0.00495 0.03850 12 R12 0.00226 0.00226 -0.00302 0.03996 13 R13 0.18948 0.18948 0.00042 0.04393 14 R14 0.04756 0.04756 -0.00358 0.04465 15 R15 0.00435 0.00435 0.00012 0.05856 16 R16 -0.00002 -0.00002 0.00344 0.06407 17 R17 0.00432 0.00432 -0.00348 0.06667 18 R18 -0.00050 -0.00050 0.00071 0.07571 19 R19 0.40959 0.40959 -0.00053 0.08897 20 R20 0.40847 0.40847 -0.00219 0.09266 21 A1 -0.00583 -0.00583 -0.00478 0.09830 22 A2 -0.01055 -0.01055 0.00130 0.11626 23 A3 -0.01624 -0.01624 0.00117 0.11898 24 A4 -0.01652 -0.01652 -0.00058 0.13289 25 A5 0.00432 0.00432 -0.00032 0.15969 26 A6 0.12326 0.12326 -0.00115 0.15976 27 A7 -0.01725 -0.01725 -0.01050 0.16568 28 A8 -0.02052 -0.02052 0.00117 0.19086 29 A9 0.00035 0.00035 0.00720 0.31243 30 A10 -0.00038 -0.00038 0.00332 0.32096 31 A11 -0.00012 -0.00012 -0.02884 0.33148 32 A12 0.00130 0.00130 0.01087 0.36372 33 A13 -0.00046 -0.00046 0.00085 0.36378 34 A14 -0.00100 -0.00100 0.00600 0.36418 35 A15 -0.01144 -0.01144 0.00550 0.36419 36 A16 -0.01201 -0.01201 0.00031 0.36826 37 A17 -0.01564 -0.01564 0.01265 0.36830 38 A18 -0.02959 -0.02959 -0.00492 0.37125 39 A19 0.01308 0.01308 0.02143 0.37508 40 A20 0.11996 0.11996 0.00909 0.38780 41 A21 -0.01793 -0.01793 0.00340 0.39591 42 A22 -0.00627 -0.00627 0.04000 0.59971 43 A23 0.01272 0.01272 0.000001000.00000 44 A24 -0.04846 -0.04846 0.000001000.00000 45 A25 0.15589 0.15589 0.000001000.00000 46 A26 -0.02335 -0.02335 0.000001000.00000 47 A27 0.00300 0.00300 0.000001000.00000 48 A28 -0.01366 -0.01366 0.000001000.00000 49 A29 0.00965 0.00965 0.000001000.00000 50 A30 -0.04452 -0.04452 0.000001000.00000 51 A31 0.15950 0.15950 0.000001000.00000 52 A32 -0.02329 -0.02329 0.000001000.00000 53 A33 -0.00359 -0.00359 0.000001000.00000 54 A34 -0.00877 -0.00877 0.000001000.00000 55 A35 -0.18777 -0.18777 0.000001000.00000 56 A36 -0.11465 -0.11465 0.000001000.00000 57 A37 -0.19032 -0.19032 0.000001000.00000 58 A38 -0.11972 -0.11972 0.000001000.00000 59 D1 -0.00563 -0.00563 0.000001000.00000 60 D2 -0.00274 -0.00274 0.000001000.00000 61 D3 -0.01737 -0.01737 0.000001000.00000 62 D4 -0.01447 -0.01447 0.000001000.00000 63 D5 -0.14116 -0.14116 0.000001000.00000 64 D6 -0.13826 -0.13826 0.000001000.00000 65 D7 0.02318 0.02318 0.000001000.00000 66 D8 0.02608 0.02608 0.000001000.00000 67 D9 0.00336 0.00336 0.000001000.00000 68 D10 0.07880 0.07880 0.000001000.00000 69 D11 -0.00163 -0.00163 0.000001000.00000 70 D12 0.02005 0.02005 0.000001000.00000 71 D13 0.09548 0.09548 0.000001000.00000 72 D14 0.01506 0.01506 0.000001000.00000 73 D15 0.02118 0.02118 0.000001000.00000 74 D16 0.09662 0.09662 0.000001000.00000 75 D17 0.01619 0.01619 0.000001000.00000 76 D18 -0.00600 -0.00600 0.000001000.00000 77 D19 0.01536 0.01536 0.000001000.00000 78 D20 -0.00081 -0.00081 0.000001000.00000 79 D21 0.00251 0.00251 0.000001000.00000 80 D22 -0.00380 -0.00380 0.000001000.00000 81 D23 -0.00048 -0.00048 0.000001000.00000 82 D24 0.01186 0.01186 0.000001000.00000 83 D25 0.01741 0.01741 0.000001000.00000 84 D26 0.14167 0.14167 0.000001000.00000 85 D27 -0.01480 -0.01480 0.000001000.00000 86 D28 0.00864 0.00864 0.000001000.00000 87 D29 0.01420 0.01420 0.000001000.00000 88 D30 0.13846 0.13846 0.000001000.00000 89 D31 -0.01802 -0.01802 0.000001000.00000 90 D32 -0.00514 -0.00514 0.000001000.00000 91 D33 -0.08785 -0.08785 0.000001000.00000 92 D34 0.02164 0.02164 0.000001000.00000 93 D35 -0.02007 -0.02007 0.000001000.00000 94 D36 -0.10279 -0.10279 0.000001000.00000 95 D37 0.00670 0.00670 0.000001000.00000 96 D38 -0.02920 -0.02920 0.000001000.00000 97 D39 -0.11191 -0.11191 0.000001000.00000 98 D40 -0.00242 -0.00242 0.000001000.00000 99 D41 0.02124 0.02124 0.000001000.00000 100 D42 0.00175 0.00175 0.000001000.00000 101 D43 -0.00076 -0.00076 0.000001000.00000 102 D44 -0.08263 -0.08263 0.000001000.00000 103 D45 -0.20621 -0.20621 0.000001000.00000 104 D46 0.08573 0.08573 0.000001000.00000 105 D47 0.00386 0.00386 0.000001000.00000 106 D48 -0.11972 -0.11972 0.000001000.00000 107 D49 0.21169 0.21169 0.000001000.00000 108 D50 0.12982 0.12982 0.000001000.00000 109 D51 0.00624 0.00624 0.000001000.00000 110 D52 -0.15908 -0.15908 0.000001000.00000 111 D53 -0.16065 -0.16065 0.000001000.00000 112 D54 -0.03078 -0.03078 0.000001000.00000 113 D55 -0.03235 -0.03235 0.000001000.00000 114 D56 0.13280 0.13280 0.000001000.00000 115 D57 0.14240 0.14240 0.000001000.00000 116 D58 0.00332 0.00332 0.000001000.00000 117 D59 0.01291 0.01291 0.000001000.00000 RFO step: Lambda0=1.202496578D-02 Lambda=-4.37084164D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02210465 RMS(Int)= 0.00057159 Iteration 2 RMS(Cart)= 0.00036998 RMS(Int)= 0.00031094 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00031094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65797 -0.02963 0.00000 -0.03385 -0.03389 2.62408 R2 3.89570 0.04152 0.00000 0.15333 0.15331 4.04901 R3 2.04409 0.01101 0.00000 0.00357 0.00357 2.04766 R4 2.02436 0.01055 0.00000 0.00942 0.00993 2.03429 R5 3.21548 0.01899 0.00000 0.02455 0.02472 3.24020 R6 2.53516 0.08383 0.00000 0.03040 0.03030 2.56545 R7 2.04458 0.01472 0.00000 0.00545 0.00545 2.05003 R8 2.66369 -0.03208 0.00000 -0.03532 -0.03539 2.62830 R9 2.04465 0.01477 0.00000 0.00546 0.00546 2.05011 R10 3.87917 0.04456 0.00000 0.15023 0.15021 4.02938 R11 2.04477 0.01152 0.00000 0.00372 0.00372 2.04848 R12 2.03507 0.00656 0.00000 0.00785 0.00835 2.04342 R13 3.13920 0.02077 0.00000 0.02490 0.02509 3.16429 R14 2.68367 -0.04422 0.00000 -0.05509 -0.05499 2.62867 R15 2.04740 0.01370 0.00000 0.00483 0.00483 2.05223 R16 1.96450 0.03811 0.00000 0.02025 0.02093 1.98544 R17 2.04698 0.01325 0.00000 0.00455 0.00455 2.05153 R18 1.95463 0.03898 0.00000 0.02115 0.02184 1.97647 R19 3.90682 0.02867 0.00000 -0.05913 -0.05986 3.84696 R20 3.88869 0.02719 0.00000 -0.05964 -0.06035 3.82834 A1 1.97407 -0.00640 0.00000 -0.00650 -0.00644 1.96763 A2 2.11671 0.00019 0.00000 0.00154 0.00141 2.11812 A3 2.03847 0.00393 0.00000 0.01745 0.01680 2.05527 A4 1.83253 -0.00867 0.00000 -0.00054 -0.00034 1.83219 A5 1.89582 0.00367 0.00000 -0.00357 -0.00374 1.89207 A6 1.11681 -0.00110 0.00000 -0.03105 -0.03029 1.08652 A7 2.05725 -0.00240 0.00000 -0.00219 -0.00256 2.05469 A8 1.59504 0.00040 0.00000 0.00726 0.00737 1.60241 A9 2.10710 -0.00111 0.00000 0.00687 0.00665 2.11375 A10 2.06237 0.00102 0.00000 0.00010 0.00018 2.06255 A11 2.11231 -0.00007 0.00000 -0.00762 -0.00755 2.10476 A12 2.11365 -0.00185 0.00000 0.00538 0.00513 2.11878 A13 2.10945 0.00036 0.00000 -0.00705 -0.00695 2.10250 A14 2.05874 0.00134 0.00000 0.00102 0.00111 2.05984 A15 1.99363 -0.00751 0.00000 -0.00495 -0.00485 1.98878 A16 2.11373 -0.00055 0.00000 0.00226 0.00215 2.11587 A17 2.02841 0.00474 0.00000 0.01797 0.01735 2.04576 A18 1.88655 -0.00970 0.00000 0.00176 0.00192 1.88846 A19 1.86512 0.00524 0.00000 -0.00579 -0.00600 1.85911 A20 1.14439 -0.00056 0.00000 -0.03048 -0.02976 1.11464 A21 2.06691 -0.00284 0.00000 -0.00329 -0.00367 2.06324 A22 1.52648 0.00251 0.00000 0.00617 0.00626 1.53274 A23 1.88327 0.00857 0.00000 -0.00328 -0.00346 1.87981 A24 2.17839 -0.00690 0.00000 -0.00215 -0.00226 2.17613 A25 0.93483 -0.00697 0.00000 -0.05260 -0.05245 0.88238 A26 1.98184 0.00004 0.00000 0.01667 0.01659 1.99844 A27 2.25889 0.00110 0.00000 -0.00907 -0.01003 2.24886 A28 1.99585 -0.00014 0.00000 0.00795 0.00764 2.00348 A29 1.93642 0.00808 0.00000 -0.00301 -0.00304 1.93338 A30 2.08706 -0.00565 0.00000 -0.00048 -0.00068 2.08638 A31 0.96613 -0.00709 0.00000 -0.05468 -0.05444 0.91169 A32 1.98198 0.00027 0.00000 0.01625 0.01612 1.99810 A33 2.21364 0.00199 0.00000 -0.00245 -0.00339 2.21025 A34 2.03856 -0.00123 0.00000 0.00268 0.00228 2.04084 A35 1.67917 0.00252 0.00000 0.07384 0.07419 1.75336 A36 1.14420 0.00531 0.00000 0.05994 0.06058 1.20479 A37 1.65176 0.00181 0.00000 0.07466 0.07497 1.72673 A38 1.11473 0.00350 0.00000 0.06115 0.06173 1.17646 D1 0.80087 -0.00335 0.00000 0.00446 0.00481 0.80568 D2 -2.28421 -0.00029 0.00000 0.01771 0.01801 -2.26621 D3 3.09971 -0.00486 0.00000 -0.00735 -0.00728 3.09244 D4 0.01463 -0.00180 0.00000 0.00590 0.00592 0.02055 D5 -0.44560 -0.00070 0.00000 0.03796 0.03792 -0.40767 D6 2.75250 0.00237 0.00000 0.05121 0.05112 2.80363 D7 1.33562 0.00038 0.00000 -0.01655 -0.01671 1.31891 D8 -1.74947 0.00345 0.00000 -0.00330 -0.00351 -1.75297 D9 -0.71901 -0.00036 0.00000 -0.00114 -0.00147 -0.72048 D10 -3.07850 -0.00411 0.00000 -0.02304 -0.02302 -3.10151 D11 1.39361 -0.00281 0.00000 -0.00407 -0.00406 1.38956 D12 -3.12204 0.00189 0.00000 0.00650 0.00636 -3.11568 D13 0.80166 -0.00186 0.00000 -0.01541 -0.01519 0.78647 D14 -1.00942 -0.00057 0.00000 0.00357 0.00377 -1.00565 D15 1.19569 0.00618 0.00000 0.01260 0.01235 1.20804 D16 -1.16379 0.00244 0.00000 -0.00931 -0.00920 -1.17299 D17 -2.97487 0.00373 0.00000 0.00967 0.00976 -2.96511 D18 -1.92678 -0.00025 0.00000 0.00511 0.00515 -1.92164 D19 2.21022 0.00117 0.00000 0.00116 0.00124 2.21146 D20 0.00428 0.00085 0.00000 0.00103 0.00097 0.00526 D21 -3.08040 0.00376 0.00000 0.01448 0.01433 -3.06607 D22 3.08774 -0.00227 0.00000 -0.01234 -0.01228 3.07546 D23 0.00306 0.00065 0.00000 0.00112 0.00108 0.00414 D24 -0.82957 0.00346 0.00000 -0.00577 -0.00615 -0.83572 D25 -3.09884 0.00443 0.00000 0.00678 0.00669 -3.09215 D26 0.45331 0.00148 0.00000 -0.03722 -0.03721 0.41610 D27 -1.38486 0.00094 0.00000 0.01653 0.01664 -1.36822 D28 2.25672 0.00059 0.00000 -0.01911 -0.01945 2.23727 D29 -0.01255 0.00157 0.00000 -0.00656 -0.00661 -0.01916 D30 -2.74359 -0.00138 0.00000 -0.05056 -0.05051 -2.79410 D31 1.70142 -0.00193 0.00000 0.00319 0.00334 1.70476 D32 0.72839 0.00071 0.00000 -0.00102 -0.00064 0.72774 D33 3.12644 0.00407 0.00000 0.02071 0.02066 -3.13609 D34 -1.47477 0.00417 0.00000 0.00071 0.00062 -1.47415 D35 3.11516 -0.00186 0.00000 -0.00801 -0.00779 3.10737 D36 -0.76998 0.00150 0.00000 0.01373 0.01351 -0.75646 D37 0.91200 0.00159 0.00000 -0.00628 -0.00653 0.90547 D38 -1.17629 -0.00697 0.00000 -0.01347 -0.01308 -1.18938 D39 1.22176 -0.00361 0.00000 0.00827 0.00822 1.22998 D40 2.90373 -0.00351 0.00000 -0.01174 -0.01182 2.89191 D41 1.87214 0.00062 0.00000 -0.00879 -0.00894 1.86320 D42 -2.28216 -0.00054 0.00000 -0.00392 -0.00410 -2.28626 D43 -0.00137 0.00002 0.00000 0.00193 0.00187 0.00051 D44 2.40782 0.00043 0.00000 0.01514 0.01483 2.42265 D45 -1.07856 0.00361 0.00000 0.07228 0.07178 -1.00678 D46 -2.49163 0.00091 0.00000 -0.00941 -0.00921 -2.50083 D47 -0.08243 0.00132 0.00000 0.00380 0.00375 -0.07869 D48 2.71436 0.00450 0.00000 0.06094 0.06070 2.77507 D49 0.99608 -0.00262 0.00000 -0.06779 -0.06728 0.92881 D50 -2.87791 -0.00222 0.00000 -0.05458 -0.05433 -2.93224 D51 -0.08111 0.00097 0.00000 0.00256 0.00263 -0.07848 D52 -1.45826 -0.00593 0.00000 0.04537 0.04508 -1.41318 D53 -1.58190 -0.00693 0.00000 0.04208 0.04157 -1.54033 D54 2.03170 -0.00952 0.00000 -0.01475 -0.01455 2.01714 D55 1.90806 -0.01052 0.00000 -0.01804 -0.01806 1.89000 D56 1.59622 0.00494 0.00000 -0.04264 -0.04240 1.55382 D57 1.68240 0.00647 0.00000 -0.03986 -0.03947 1.64293 D58 -1.89987 0.00849 0.00000 0.01838 0.01810 -1.88178 D59 -1.81369 0.01003 0.00000 0.02115 0.02103 -1.79266 Item Value Threshold Converged? Maximum Force 0.083830 0.000450 NO RMS Force 0.013954 0.000300 NO Maximum Displacement 0.081233 0.001800 NO RMS Displacement 0.022148 0.001200 NO Predicted change in Energy=-2.769247D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605080 1.265247 0.620105 2 6 0 -2.768304 0.635895 0.196970 3 6 0 -2.875380 -0.717444 0.202390 4 6 0 -1.829736 -1.525292 0.636486 5 6 0 0.064374 -1.011804 -0.197300 6 6 0 0.163174 0.375714 -0.200213 7 1 0 -1.498519 2.342634 0.575241 8 1 0 -0.958360 0.725494 1.290382 9 1 0 -3.567970 1.251423 -0.201165 10 1 0 -3.761493 -1.200684 -0.195387 11 1 0 -1.900966 -2.606246 0.597196 12 1 0 -1.113709 -1.084506 1.316410 13 1 0 0.994785 -1.529133 0.017377 14 1 0 -0.696368 -1.619191 -0.592540 15 1 0 1.137625 0.757976 0.087702 16 1 0 -0.490710 1.047028 -0.664633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388603 0.000000 3 C 2.391487 1.357580 0.000000 4 C 2.799616 2.396835 1.390837 0.000000 5 C 2.939419 3.300671 2.981368 2.132258 0.000000 6 C 2.142641 2.969682 3.254212 2.878469 1.391034 7 H 1.083574 2.160649 3.376218 3.882565 3.780438 8 H 1.076500 2.116477 2.634533 2.500583 2.505471 9 H 2.127819 1.084828 2.125788 3.381311 4.279735 10 H 3.375790 2.124474 1.084870 2.128161 3.830527 11 H 3.882851 3.379931 2.161695 1.084010 2.652552 12 H 2.499525 2.636401 2.116426 1.081334 1.919500 13 H 3.864083 4.345163 3.958693 2.891580 1.085993 14 H 3.258258 3.162540 2.488605 1.674469 1.050648 15 H 2.839579 3.909364 4.277176 3.784140 2.089310 16 H 1.714640 2.469580 3.090590 3.178480 2.182959 6 7 8 9 10 6 C 0.000000 7 H 2.689113 0.000000 8 H 1.897909 1.848876 0.000000 9 H 3.832532 2.464990 3.051456 0.000000 10 H 4.229428 4.274345 3.711499 2.459738 0.000000 11 H 3.713303 4.965266 3.531219 4.277604 2.462794 12 H 2.462279 3.527421 1.816841 3.712545 3.051194 13 H 2.089824 4.638789 3.243248 5.347709 4.772350 14 H 2.207346 4.207519 3.018540 4.079179 3.118953 15 H 1.085622 3.114176 2.416743 4.740207 5.283734 16 H 1.045903 2.057076 2.035722 3.118671 3.996301 11 12 13 14 15 11 H 0.000000 12 H 1.858154 0.000000 13 H 3.143524 2.516134 0.000000 14 H 1.959798 2.025870 1.800030 0.000000 15 H 4.561865 3.158001 2.292644 3.078503 0.000000 16 H 4.114298 2.975919 3.050974 2.675110 1.816875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429273 -1.392899 0.369202 2 6 0 1.438819 -0.618307 -0.186714 3 6 0 1.365457 0.737284 -0.183148 4 6 0 0.282443 1.402838 0.381252 5 6 0 -1.613959 0.636211 -0.220802 6 6 0 -1.527622 -0.752139 -0.223166 7 1 0 0.461784 -2.475227 0.328701 8 1 0 -0.197124 -0.938313 1.117420 9 1 0 2.258735 -1.125560 -0.683990 10 1 0 2.124842 1.330530 -0.681483 11 1 0 0.204492 2.483349 0.342538 12 1 0 -0.281016 0.876457 1.139355 13 1 0 -2.571739 1.027346 0.109428 14 1 0 -0.994050 1.335908 -0.700383 15 1 0 -2.400620 -1.257884 0.177673 16 1 0 -0.851765 -1.334535 -0.769009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8966475 3.5070198 2.2270236 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7808812113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000119 -0.003641 0.002039 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.199975886604 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.082093848 0.008048221 0.025593090 2 6 0.037943151 0.085665249 0.010465126 3 6 0.024148857 -0.092364538 0.010960658 4 6 -0.084619075 0.009948954 0.029148448 5 6 0.068594809 0.085168548 -0.028619176 6 6 0.054278803 -0.098096403 -0.025648623 7 1 0.001840041 0.009702877 -0.001954819 8 1 0.007988112 0.002446215 0.027730540 9 1 -0.009340942 0.005693342 -0.007777102 10 1 -0.010031370 -0.004292683 -0.007926102 11 1 -0.000865924 -0.010229673 -0.000279547 12 1 0.004953098 -0.005129212 0.025897271 13 1 0.004721702 -0.011369699 0.014509450 14 1 -0.011711386 -0.017991959 -0.041873486 15 1 0.005916847 0.011220351 0.010213692 16 1 -0.011722875 0.021580409 -0.040439422 ------------------------------------------------------------------- Cartesian Forces: Max 0.098096403 RMS 0.037334234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079679402 RMS 0.013009603 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00914 0.01328 0.01823 0.02062 0.02099 Eigenvalues --- 0.02184 0.02247 0.02384 0.02671 0.03685 Eigenvalues --- 0.03870 0.04056 0.04274 0.04582 0.05793 Eigenvalues --- 0.06249 0.06770 0.07645 0.09345 0.09564 Eigenvalues --- 0.10254 0.11616 0.11910 0.13412 0.15955 Eigenvalues --- 0.15966 0.16591 0.19112 0.31748 0.32629 Eigenvalues --- 0.34647 0.36371 0.36378 0.36417 0.36419 Eigenvalues --- 0.36826 0.36829 0.37265 0.37905 0.39023 Eigenvalues --- 0.41254 0.600881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D48 D36 D16 D38 1 0.20284 -0.19205 0.19187 0.19120 0.18827 D15 D51 D46 D47 D45 1 0.18767 -0.18603 -0.18390 -0.18332 -0.17984 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02778 0.02778 0.00941 0.02099 2 R2 -0.13064 -0.13064 -0.01206 0.01328 3 R3 0.00483 0.00483 -0.00014 0.01823 4 R4 0.00115 0.00115 -0.01038 0.02062 5 R5 0.19092 0.19092 -0.00181 0.00914 6 R6 0.00556 0.00556 -0.00010 0.02184 7 R7 0.00256 0.00256 0.00332 0.02247 8 R8 0.02869 0.02869 -0.00023 0.02384 9 R9 0.00257 0.00257 0.00189 0.02671 10 R10 -0.11417 -0.11417 0.00244 0.03685 11 R11 0.00493 0.00493 -0.00022 0.03870 12 R12 0.00181 0.00181 0.02644 0.04056 13 R13 0.19814 0.19814 -0.00165 0.04274 14 R14 0.04023 0.04023 0.03005 0.04582 15 R15 0.00545 0.00545 0.00080 0.05793 16 R16 -0.00118 -0.00118 0.00299 0.06249 17 R17 0.00537 0.00537 0.00068 0.06770 18 R18 -0.00169 -0.00169 0.00147 0.07645 19 R19 0.41971 0.41971 0.00036 0.09345 20 R20 0.41811 0.41811 -0.00198 0.09564 21 A1 -0.00743 -0.00743 -0.00323 0.10254 22 A2 -0.00796 -0.00796 0.00129 0.11616 23 A3 -0.01282 -0.01282 0.00120 0.11910 24 A4 -0.01848 -0.01848 -0.00033 0.13412 25 A5 0.00435 0.00435 -0.00027 0.15955 26 A6 0.11840 0.11840 -0.00177 0.15966 27 A7 -0.01655 -0.01655 -0.00817 0.16591 28 A8 -0.02133 -0.02133 0.00090 0.19112 29 A9 0.00300 0.00300 0.00690 0.31748 30 A10 -0.00142 -0.00142 0.00714 0.32629 31 A11 -0.00196 -0.00196 -0.01724 0.34647 32 A12 0.00398 0.00398 0.00963 0.36371 33 A13 -0.00231 -0.00231 0.00035 0.36378 34 A14 -0.00205 -0.00205 0.00559 0.36417 35 A15 -0.01355 -0.01355 0.00407 0.36419 36 A16 -0.00952 -0.00952 0.00025 0.36826 37 A17 -0.01227 -0.01227 0.01037 0.36829 38 A18 -0.03156 -0.03156 0.00028 0.37265 39 A19 0.01368 0.01368 0.01950 0.37905 40 A20 0.11537 0.11537 0.01402 0.39023 41 A21 -0.01711 -0.01711 -0.01566 0.41254 42 A22 -0.00672 -0.00672 0.03847 0.60088 43 A23 0.01383 0.01383 0.000001000.00000 44 A24 -0.04906 -0.04906 0.000001000.00000 45 A25 0.15253 0.15253 0.000001000.00000 46 A26 -0.02360 -0.02360 0.000001000.00000 47 A27 0.00957 0.00957 0.000001000.00000 48 A28 -0.01257 -0.01257 0.000001000.00000 49 A29 0.01008 0.01008 0.000001000.00000 50 A30 -0.04544 -0.04544 0.000001000.00000 51 A31 0.15626 0.15626 0.000001000.00000 52 A32 -0.02317 -0.02317 0.000001000.00000 53 A33 0.00264 0.00264 0.000001000.00000 54 A34 -0.00723 -0.00723 0.000001000.00000 55 A35 -0.18702 -0.18702 0.000001000.00000 56 A36 -0.11368 -0.11368 0.000001000.00000 57 A37 -0.18999 -0.18999 0.000001000.00000 58 A38 -0.11923 -0.11923 0.000001000.00000 59 D1 -0.00755 -0.00755 0.000001000.00000 60 D2 -0.00127 -0.00127 0.000001000.00000 61 D3 -0.01797 -0.01797 0.000001000.00000 62 D4 -0.01169 -0.01169 0.000001000.00000 63 D5 -0.13838 -0.13838 0.000001000.00000 64 D6 -0.13210 -0.13210 0.000001000.00000 65 D7 0.02411 0.02411 0.000001000.00000 66 D8 0.03038 0.03038 0.000001000.00000 67 D9 0.00591 0.00591 0.000001000.00000 68 D10 0.08330 0.08330 0.000001000.00000 69 D11 -0.00092 -0.00092 0.000001000.00000 70 D12 0.02012 0.02012 0.000001000.00000 71 D13 0.09750 0.09750 0.000001000.00000 72 D14 0.01329 0.01329 0.000001000.00000 73 D15 0.02377 0.02377 0.000001000.00000 74 D16 0.10116 0.10116 0.000001000.00000 75 D17 0.01695 0.01695 0.000001000.00000 76 D18 -0.00546 -0.00546 0.000001000.00000 77 D19 0.01415 0.01415 0.000001000.00000 78 D20 -0.00043 -0.00043 0.000001000.00000 79 D21 0.00624 0.00624 0.000001000.00000 80 D22 -0.00683 -0.00683 0.000001000.00000 81 D23 -0.00016 -0.00016 0.000001000.00000 82 D24 0.01401 0.01401 0.000001000.00000 83 D25 0.01804 0.01804 0.000001000.00000 84 D26 0.13921 0.13921 0.000001000.00000 85 D27 -0.01535 -0.01535 0.000001000.00000 86 D28 0.00748 0.00748 0.000001000.00000 87 D29 0.01151 0.01151 0.000001000.00000 88 D30 0.13268 0.13268 0.000001000.00000 89 D31 -0.02188 -0.02188 0.000001000.00000 90 D32 -0.00826 -0.00826 0.000001000.00000 91 D33 -0.09246 -0.09246 0.000001000.00000 92 D34 0.02145 0.02145 0.000001000.00000 93 D35 -0.02078 -0.02078 0.000001000.00000 94 D36 -0.10498 -0.10498 0.000001000.00000 95 D37 0.00892 0.00892 0.000001000.00000 96 D38 -0.03306 -0.03306 0.000001000.00000 97 D39 -0.11727 -0.11727 0.000001000.00000 98 D40 -0.00336 -0.00336 0.000001000.00000 99 D41 0.02140 0.02140 0.000001000.00000 100 D42 0.00368 0.00368 0.000001000.00000 101 D43 -0.00046 -0.00046 0.000001000.00000 102 D44 -0.08503 -0.08503 0.000001000.00000 103 D45 -0.20163 -0.20163 0.000001000.00000 104 D46 0.08801 0.08801 0.000001000.00000 105 D47 0.00344 0.00344 0.000001000.00000 106 D48 -0.11315 -0.11315 0.000001000.00000 107 D49 0.20650 0.20650 0.000001000.00000 108 D50 0.12194 0.12194 0.000001000.00000 109 D51 0.00534 0.00534 0.000001000.00000 110 D52 -0.15732 -0.15732 0.000001000.00000 111 D53 -0.15796 -0.15796 0.000001000.00000 112 D54 -0.03706 -0.03706 0.000001000.00000 113 D55 -0.03770 -0.03770 0.000001000.00000 114 D56 0.13106 0.13106 0.000001000.00000 115 D57 0.13985 0.13985 0.000001000.00000 116 D58 0.00974 0.00974 0.000001000.00000 117 D59 0.01853 0.01853 0.000001000.00000 RFO step: Lambda0=2.459155287D-02 Lambda=-3.30956805D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.02005019 RMS(Int)= 0.00064317 Iteration 2 RMS(Cart)= 0.00037984 RMS(Int)= 0.00042732 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00042732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 -0.02463 0.00000 -0.01567 -0.01570 2.60838 R2 4.04901 0.04552 0.00000 0.09015 0.08963 4.13864 R3 2.04766 0.00991 0.00000 0.00026 0.00026 2.04792 R4 2.03429 0.00883 0.00000 0.00303 0.00350 2.03779 R5 3.24020 0.02045 0.00000 -0.04426 -0.04367 3.19653 R6 2.56545 0.07968 0.00000 0.00986 0.00978 2.57523 R7 2.05003 0.01297 0.00000 0.00170 0.00170 2.05173 R8 2.62830 -0.02657 0.00000 -0.01647 -0.01652 2.61178 R9 2.05011 0.01301 0.00000 0.00171 0.00171 2.05181 R10 4.02938 0.04806 0.00000 0.08458 0.08401 4.11340 R11 2.04848 0.01027 0.00000 0.00023 0.00023 2.04872 R12 2.04342 0.00549 0.00000 0.00224 0.00268 2.04611 R13 3.16429 0.02251 0.00000 -0.04567 -0.04513 3.11916 R14 2.62867 -0.03318 0.00000 -0.02290 -0.02282 2.60586 R15 2.05223 0.01233 0.00000 0.00057 0.00057 2.05280 R16 1.98544 0.03397 0.00000 0.00788 0.00900 1.99444 R17 2.05153 0.01197 0.00000 0.00053 0.00053 2.05206 R18 1.97647 0.03490 0.00000 0.00838 0.00949 1.98596 R19 3.84696 0.02343 0.00000 -0.13834 -0.13907 3.70789 R20 3.82834 0.02245 0.00000 -0.13780 -0.13848 3.68986 A1 1.96763 -0.00556 0.00000 -0.00045 -0.00048 1.96715 A2 2.11812 0.00054 0.00000 0.00278 0.00270 2.12082 A3 2.05527 0.00375 0.00000 0.00974 0.00916 2.06443 A4 1.83219 -0.00687 0.00000 0.00469 0.00502 1.83721 A5 1.89207 0.00269 0.00000 -0.00260 -0.00279 1.88928 A6 1.08652 -0.00209 0.00000 -0.04343 -0.04269 1.04384 A7 2.05469 -0.00243 0.00000 0.00311 0.00257 2.05727 A8 1.60241 0.00063 0.00000 0.00864 0.00885 1.61126 A9 2.11375 -0.00048 0.00000 0.00192 0.00162 2.11537 A10 2.06255 0.00195 0.00000 0.00092 0.00107 2.06361 A11 2.10476 -0.00164 0.00000 -0.00301 -0.00287 2.10189 A12 2.11878 -0.00113 0.00000 0.00110 0.00079 2.11957 A13 2.10250 -0.00130 0.00000 -0.00267 -0.00251 2.09999 A14 2.05984 0.00227 0.00000 0.00140 0.00155 2.06140 A15 1.98878 -0.00641 0.00000 0.00191 0.00188 1.99066 A16 2.11587 -0.00002 0.00000 0.00350 0.00343 2.11930 A17 2.04576 0.00448 0.00000 0.00972 0.00927 2.05503 A18 1.88846 -0.00767 0.00000 0.00922 0.00942 1.89788 A19 1.85911 0.00389 0.00000 -0.00609 -0.00632 1.85279 A20 1.11464 -0.00177 0.00000 -0.04247 -0.04175 1.07288 A21 2.06324 -0.00281 0.00000 0.00292 0.00226 2.06550 A22 1.53274 0.00241 0.00000 0.00408 0.00434 1.53708 A23 1.87981 0.00687 0.00000 -0.00527 -0.00534 1.87447 A24 2.17613 -0.00599 0.00000 0.01258 0.01202 2.18814 A25 0.88238 -0.00685 0.00000 -0.06055 -0.06029 0.82209 A26 1.99844 0.00097 0.00000 0.01343 0.01331 2.01174 A27 2.24886 0.00084 0.00000 -0.00711 -0.00865 2.24021 A28 2.00348 -0.00086 0.00000 0.00537 0.00591 2.00940 A29 1.93338 0.00674 0.00000 -0.00385 -0.00390 1.92948 A30 2.08638 -0.00499 0.00000 0.01213 0.01163 2.09801 A31 0.91169 -0.00717 0.00000 -0.06245 -0.06213 0.84955 A32 1.99810 0.00104 0.00000 0.01320 0.01306 2.01117 A33 2.21025 0.00188 0.00000 -0.00286 -0.00417 2.20608 A34 2.04084 -0.00195 0.00000 0.00191 0.00217 2.04301 A35 1.75336 0.00443 0.00000 0.07796 0.07864 1.83200 A36 1.20479 0.00675 0.00000 0.05300 0.05347 1.25826 A37 1.72673 0.00399 0.00000 0.07923 0.07990 1.80662 A38 1.17646 0.00535 0.00000 0.05506 0.05556 1.23203 D1 0.80568 -0.00286 0.00000 0.00368 0.00415 0.80983 D2 -2.26621 -0.00007 0.00000 0.00662 0.00710 -2.25911 D3 3.09244 -0.00450 0.00000 0.00201 0.00206 3.09450 D4 0.02055 -0.00171 0.00000 0.00495 0.00501 0.02556 D5 -0.40767 0.00088 0.00000 0.05168 0.05158 -0.35609 D6 2.80363 0.00367 0.00000 0.05462 0.05453 2.85815 D7 1.31891 -0.00084 0.00000 -0.01295 -0.01344 1.30547 D8 -1.75297 0.00195 0.00000 -0.01001 -0.01050 -1.76347 D9 -0.72048 -0.00004 0.00000 -0.00184 -0.00231 -0.72279 D10 -3.10151 -0.00424 0.00000 -0.03246 -0.03266 -3.13417 D11 1.38956 -0.00205 0.00000 -0.00151 -0.00143 1.38812 D12 -3.11568 0.00181 0.00000 -0.00287 -0.00301 -3.11870 D13 0.78647 -0.00239 0.00000 -0.03349 -0.03336 0.75311 D14 -1.00565 -0.00021 0.00000 -0.00255 -0.00214 -1.00778 D15 1.20804 0.00604 0.00000 -0.00128 -0.00165 1.20639 D16 -1.17299 0.00184 0.00000 -0.03190 -0.03199 -1.20499 D17 -2.96511 0.00402 0.00000 -0.00095 -0.00077 -2.96588 D18 -1.92164 0.00032 0.00000 0.00318 0.00355 -1.91808 D19 2.21146 0.00100 0.00000 -0.00369 -0.00349 2.20797 D20 0.00526 0.00070 0.00000 0.00047 0.00043 0.00569 D21 -3.06607 0.00326 0.00000 0.00327 0.00325 -3.06282 D22 3.07546 -0.00202 0.00000 -0.00238 -0.00242 3.07304 D23 0.00414 0.00054 0.00000 0.00042 0.00040 0.00454 D24 -0.83572 0.00293 0.00000 -0.00604 -0.00654 -0.84226 D25 -3.09215 0.00413 0.00000 -0.00232 -0.00234 -3.09449 D26 0.41610 -0.00032 0.00000 -0.05178 -0.05170 0.36440 D27 -1.36822 0.00203 0.00000 0.01038 0.01089 -1.35733 D28 2.23727 0.00030 0.00000 -0.00892 -0.00945 2.22781 D29 -0.01916 0.00149 0.00000 -0.00520 -0.00525 -0.02442 D30 -2.79410 -0.00295 0.00000 -0.05467 -0.05462 -2.84872 D31 1.70476 -0.00061 0.00000 0.00749 0.00798 1.71274 D32 0.72774 0.00025 0.00000 0.00176 0.00237 0.73011 D33 -3.13609 0.00405 0.00000 0.03389 0.03417 -3.10192 D34 -1.47415 0.00313 0.00000 -0.00551 -0.00566 -1.47981 D35 3.10737 -0.00180 0.00000 0.00261 0.00286 3.11023 D36 -0.75646 0.00200 0.00000 0.03474 0.03466 -0.72180 D37 0.90547 0.00109 0.00000 -0.00467 -0.00516 0.90031 D38 -1.18938 -0.00671 0.00000 0.00378 0.00433 -1.18505 D39 1.22998 -0.00291 0.00000 0.03591 0.03613 1.26611 D40 2.89191 -0.00382 0.00000 -0.00350 -0.00369 2.88822 D41 1.86320 -0.00007 0.00000 -0.00903 -0.00960 1.85360 D42 -2.28626 -0.00045 0.00000 -0.00231 -0.00272 -2.28898 D43 0.00051 0.00008 0.00000 0.00079 0.00071 0.00122 D44 2.42265 0.00106 0.00000 0.02974 0.02924 2.45189 D45 -1.00678 0.00475 0.00000 0.08103 0.08038 -0.92640 D46 -2.50083 0.00029 0.00000 -0.02830 -0.02786 -2.52869 D47 -0.07869 0.00126 0.00000 0.00064 0.00067 -0.07802 D48 2.77507 0.00496 0.00000 0.05194 0.05181 2.82687 D49 0.92881 -0.00372 0.00000 -0.08053 -0.07984 0.84897 D50 -2.93224 -0.00275 0.00000 -0.05158 -0.05132 -2.98355 D51 -0.07848 0.00095 0.00000 -0.00029 -0.00018 -0.07866 D52 -1.41318 -0.00373 0.00000 0.05892 0.05880 -1.35438 D53 -1.54033 -0.00480 0.00000 0.05768 0.05725 -1.48308 D54 2.01714 -0.00800 0.00000 0.00548 0.00586 2.02301 D55 1.89000 -0.00907 0.00000 0.00425 0.00431 1.89431 D56 1.55382 0.00302 0.00000 -0.05069 -0.05056 1.50325 D57 1.64293 0.00458 0.00000 -0.05191 -0.05152 1.59141 D58 -1.88178 0.00724 0.00000 0.00329 0.00294 -1.87884 D59 -1.79266 0.00880 0.00000 0.00207 0.00198 -1.79068 Item Value Threshold Converged? Maximum Force 0.079679 0.000450 NO RMS Force 0.013010 0.000300 NO Maximum Displacement 0.091886 0.001800 NO RMS Displacement 0.020034 0.001200 NO Predicted change in Energy=-5.982690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625362 1.267457 0.627326 2 6 0 -2.776737 0.639479 0.196993 3 6 0 -2.883720 -0.719061 0.201303 4 6 0 -1.848919 -1.522348 0.641870 5 6 0 0.092220 -1.009645 -0.199085 6 6 0 0.189995 0.365841 -0.202118 7 1 0 -1.518507 2.345088 0.585793 8 1 0 -0.952026 0.718322 1.266008 9 1 0 -3.574287 1.252595 -0.211432 10 1 0 -3.766596 -1.200669 -0.207946 11 1 0 -1.917603 -2.603674 0.604947 12 1 0 -1.105730 -1.076314 1.290779 13 1 0 1.020605 -1.540013 -0.007132 14 1 0 -0.704101 -1.610361 -0.543916 15 1 0 1.166237 0.761091 0.062304 16 1 0 -0.502106 1.039324 -0.616672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380293 0.000000 3 C 2.389815 1.362753 0.000000 4 C 2.798786 2.394213 1.382093 0.000000 5 C 2.969552 3.332777 3.016781 2.176716 0.000000 6 C 2.190071 3.005939 3.284431 2.904263 1.378960 7 H 1.083712 2.154858 3.376485 3.881929 3.803249 8 H 1.078353 2.116266 2.632700 2.492904 2.494558 9 H 2.121802 1.085730 2.129474 3.377177 4.308266 10 H 3.372567 2.128366 1.085773 2.122063 3.863552 11 H 3.882212 3.379731 2.155940 1.084135 2.688269 12 H 2.490673 2.632978 2.115616 1.082754 1.912910 13 H 3.909676 4.383110 3.995141 2.942054 1.086294 14 H 3.240736 3.147466 2.469919 1.650588 1.055413 15 H 2.892868 3.947148 4.314200 3.826376 2.087425 16 H 1.691532 2.448647 3.071333 3.155946 2.173908 6 7 8 9 10 6 C 0.000000 7 H 2.730787 0.000000 8 H 1.893106 1.852015 0.000000 9 H 3.867330 2.460761 3.056883 0.000000 10 H 4.255421 4.272741 3.711722 2.460792 0.000000 11 H 3.729792 4.964866 3.522074 4.275732 2.459267 12 H 2.446928 3.517582 1.801377 3.711364 3.056444 13 H 2.088112 4.678959 3.257643 5.380839 4.803413 14 H 2.195816 4.193456 2.959739 4.067558 3.107990 15 H 1.085905 3.160844 2.436754 4.773791 5.315485 16 H 1.050922 2.045485 1.962130 3.106124 3.980141 11 12 13 14 15 11 H 0.000000 12 H 1.860734 0.000000 13 H 3.184192 2.533947 0.000000 14 H 1.944002 1.952592 1.807677 0.000000 15 H 4.596322 3.169707 2.306753 3.080495 0.000000 16 H 4.094804 2.911813 3.056659 2.658369 1.822578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449568 -1.392925 0.371922 2 6 0 1.446831 -0.621576 -0.189945 3 6 0 1.373360 0.739191 -0.186564 4 6 0 0.303188 1.402004 0.384043 5 6 0 -1.641325 0.631373 -0.218526 6 6 0 -1.556404 -0.744966 -0.221913 7 1 0 0.481560 -2.475503 0.334093 8 1 0 -0.207318 -0.932861 1.092816 9 1 0 2.262447 -1.126980 -0.698024 10 1 0 2.128381 1.330157 -0.696078 11 1 0 0.223584 2.482634 0.348690 12 1 0 -0.289867 0.866491 1.114706 13 1 0 -2.601144 1.035903 0.089918 14 1 0 -0.979303 1.329442 -0.652487 15 1 0 -2.432337 -1.263716 0.156015 16 1 0 -0.837304 -1.324175 -0.723759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9126184 3.4306863 2.1963715 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5763198870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000174 -0.001230 0.000336 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.194038340681 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.080901692 0.010431103 0.026108323 2 6 0.033982455 0.084898847 0.009797528 3 6 0.020318646 -0.090648849 0.010106988 4 6 -0.084302155 0.007290689 0.029623952 5 6 0.069684160 0.076919742 -0.029986300 6 6 0.056067810 -0.090087519 -0.027123742 7 1 0.001757278 0.009860078 -0.001246969 8 1 0.006786047 0.003560314 0.027336827 9 1 -0.009366868 0.005119573 -0.007382374 10 1 -0.009956709 -0.003692712 -0.007557659 11 1 -0.001026418 -0.010450887 0.000384279 12 1 0.003623091 -0.005726836 0.026058940 13 1 0.005203642 -0.011040634 0.012659957 14 1 -0.008802193 -0.017186629 -0.039694047 15 1 0.006395908 0.010812217 0.008548270 16 1 -0.009463001 0.019941504 -0.037633972 ------------------------------------------------------------------- Cartesian Forces: Max 0.090648849 RMS 0.036143376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080831764 RMS 0.012883443 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.00521 0.00893 0.01372 0.01714 0.02094 Eigenvalues --- 0.02180 0.02204 0.02381 0.02487 0.03474 Eigenvalues --- 0.03720 0.04105 0.04195 0.05659 0.06054 Eigenvalues --- 0.06243 0.07267 0.07745 0.09713 0.10056 Eigenvalues --- 0.10721 0.11676 0.11987 0.13613 0.15953 Eigenvalues --- 0.15975 0.16610 0.19151 0.32083 0.32963 Eigenvalues --- 0.34864 0.36375 0.36378 0.36418 0.36420 Eigenvalues --- 0.36826 0.36830 0.37290 0.37692 0.38815 Eigenvalues --- 0.41520 0.603681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 A37 1 0.33633 0.32515 -0.28222 -0.27307 -0.21835 A35 D49 D45 D52 A38 1 -0.21320 0.20715 -0.20683 -0.17370 -0.16451 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02512 0.01289 -0.02023 -0.00521 2 R2 -0.11085 -0.28222 -0.00150 0.00893 3 R3 0.00583 -0.00165 -0.01121 0.01372 4 R4 0.00153 -0.00157 -0.00037 0.01714 5 R5 0.19871 0.06354 -0.01394 0.02094 6 R6 0.01160 -0.03048 -0.00073 0.02180 7 R7 0.00391 -0.00171 0.00524 0.02204 8 R8 0.02605 0.01208 -0.00039 0.02381 9 R9 0.00392 -0.00166 0.00161 0.02487 10 R10 -0.09329 -0.27307 -0.00563 0.03474 11 R11 0.00596 -0.00224 -0.00150 0.03720 12 R12 0.00246 -0.00184 0.01529 0.04105 13 R13 0.20547 0.05820 -0.00227 0.04195 14 R14 0.03439 0.01079 -0.00144 0.05659 15 R15 0.00672 0.00010 0.00726 0.06054 16 R16 -0.00228 -0.01909 0.06515 0.06243 17 R17 0.00660 -0.00016 0.04588 0.07267 18 R18 -0.00307 -0.01933 0.01772 0.07745 19 R19 0.42784 0.33633 0.00249 0.09713 20 R20 0.42549 0.32515 -0.00335 0.10056 21 A1 -0.00896 -0.00125 -0.00553 0.10721 22 A2 -0.00431 -0.01286 0.00276 0.11676 23 A3 -0.01085 -0.01661 0.00288 0.11987 24 A4 -0.02081 -0.03493 -0.00023 0.13613 25 A5 0.00424 -0.00284 -0.00034 0.15953 26 A6 0.11322 0.10243 -0.00505 0.15975 27 A7 -0.01563 0.00376 -0.01471 0.16610 28 A8 -0.02220 -0.03393 0.00158 0.19151 29 A9 0.00575 -0.01440 0.01366 0.32083 30 A10 -0.00249 -0.00412 0.01441 0.32963 31 A11 -0.00390 0.01883 -0.02906 0.34864 32 A12 0.00679 -0.01301 0.01791 0.36375 33 A13 -0.00428 0.01870 0.00117 0.36378 34 A14 -0.00314 -0.00548 0.00716 0.36418 35 A15 -0.01558 -0.00592 0.01261 0.36420 36 A16 -0.00603 -0.01494 0.00037 0.36826 37 A17 -0.01054 -0.01557 0.01974 0.36830 38 A18 -0.03378 -0.05078 0.00483 0.37290 39 A19 0.01418 0.00409 0.03644 0.37692 40 A20 0.11055 0.09697 0.02643 0.38815 41 A21 -0.01576 0.00497 -0.02754 0.41520 42 A22 -0.00733 -0.02124 0.07993 0.60368 43 A23 0.01461 0.01476 0.000001000.00000 44 A24 -0.04828 -0.05993 0.000001000.00000 45 A25 0.14911 0.15286 0.000001000.00000 46 A26 -0.02432 -0.03124 0.000001000.00000 47 A27 0.01808 0.00576 0.000001000.00000 48 A28 -0.01400 0.00823 0.000001000.00000 49 A29 0.01062 0.00861 0.000001000.00000 50 A30 -0.04575 -0.05543 0.000001000.00000 51 A31 0.15331 0.15984 0.000001000.00000 52 A32 -0.02365 -0.03200 0.000001000.00000 53 A33 0.00997 0.00040 0.000001000.00000 54 A34 -0.00745 0.01383 0.000001000.00000 55 A35 -0.18704 -0.21320 0.000001000.00000 56 A36 -0.11168 -0.16043 0.000001000.00000 57 A37 -0.19081 -0.21835 0.000001000.00000 58 A38 -0.11830 -0.16451 0.000001000.00000 59 D1 -0.00954 0.00447 0.000001000.00000 60 D2 0.00060 -0.00122 0.000001000.00000 61 D3 -0.01796 -0.01549 0.000001000.00000 62 D4 -0.00781 -0.02118 0.000001000.00000 63 D5 -0.13453 -0.10986 0.000001000.00000 64 D6 -0.12438 -0.11555 0.000001000.00000 65 D7 0.02579 0.05612 0.000001000.00000 66 D8 0.03593 0.05044 0.000001000.00000 67 D9 0.00864 -0.01095 0.000001000.00000 68 D10 0.09002 0.09876 0.000001000.00000 69 D11 -0.00036 -0.03171 0.000001000.00000 70 D12 0.01910 0.01143 0.000001000.00000 71 D13 0.10049 0.12115 0.000001000.00000 72 D14 0.01010 -0.00932 0.000001000.00000 73 D15 0.02592 -0.00651 0.000001000.00000 74 D16 0.10731 0.10321 0.000001000.00000 75 D17 0.01693 -0.02726 0.000001000.00000 76 D18 -0.00551 -0.04107 0.000001000.00000 77 D19 0.01172 -0.00736 0.000001000.00000 78 D20 0.00000 -0.00295 0.000001000.00000 79 D21 0.01048 -0.00625 0.000001000.00000 80 D22 -0.01030 0.00188 0.000001000.00000 81 D23 0.00018 -0.00142 0.000001000.00000 82 D24 0.01618 0.00253 0.000001000.00000 83 D25 0.01802 0.01883 0.000001000.00000 84 D26 0.13576 0.10871 0.000001000.00000 85 D27 -0.01672 -0.04883 0.000001000.00000 86 D28 0.00587 0.00675 0.000001000.00000 87 D29 0.00771 0.02306 0.000001000.00000 88 D30 0.12544 0.11293 0.000001000.00000 89 D31 -0.02703 -0.04461 0.000001000.00000 90 D32 -0.01156 0.01253 0.000001000.00000 91 D33 -0.09936 -0.10341 0.000001000.00000 92 D34 0.02143 0.06401 0.000001000.00000 93 D35 -0.02041 -0.00991 0.000001000.00000 94 D36 -0.10821 -0.12585 0.000001000.00000 95 D37 0.01258 0.04157 0.000001000.00000 96 D38 -0.03659 0.00123 0.000001000.00000 97 D39 -0.12439 -0.11472 0.000001000.00000 98 D40 -0.00360 0.05270 0.000001000.00000 99 D41 0.02224 0.07029 0.000001000.00000 100 D42 0.00700 0.03719 0.000001000.00000 101 D43 -0.00025 -0.00232 0.000001000.00000 102 D44 -0.08822 -0.11787 0.000001000.00000 103 D45 -0.19712 -0.20683 0.000001000.00000 104 D46 0.09030 0.11563 0.000001000.00000 105 D47 0.00232 0.00008 0.000001000.00000 106 D48 -0.10657 -0.08888 0.000001000.00000 107 D49 0.20075 0.20715 0.000001000.00000 108 D50 0.11277 0.09160 0.000001000.00000 109 D51 0.00388 0.00264 0.000001000.00000 110 D52 -0.15577 -0.17370 0.000001000.00000 111 D53 -0.15525 -0.14937 0.000001000.00000 112 D54 -0.04426 -0.07782 0.000001000.00000 113 D55 -0.04374 -0.05349 0.000001000.00000 114 D56 0.12960 0.14061 0.000001000.00000 115 D57 0.13740 0.12934 0.000001000.00000 116 D58 0.01709 0.04473 0.000001000.00000 117 D59 0.02489 0.03346 0.000001000.00000 RFO step: Lambda0=1.778864847D-02 Lambda=-7.54531676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.02031350 RMS(Int)= 0.00075934 Iteration 2 RMS(Cart)= 0.00054610 RMS(Int)= 0.00041370 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00041370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60838 -0.01996 0.00000 -0.00978 -0.00965 2.59872 R2 4.13864 0.04803 0.00000 0.00997 0.00896 4.14760 R3 2.04792 0.01003 0.00000 0.00773 0.00773 2.05565 R4 2.03779 0.00785 0.00000 0.01020 0.01014 2.04794 R5 3.19653 0.02148 0.00000 0.08606 0.08689 3.28342 R6 2.57523 0.08083 0.00000 0.03484 0.03508 2.61031 R7 2.05173 0.01255 0.00000 0.00982 0.00982 2.06155 R8 2.61178 -0.02164 0.00000 -0.01177 -0.01164 2.60014 R9 2.05181 0.01258 0.00000 0.00986 0.00986 2.06167 R10 4.11340 0.05060 0.00000 0.01636 0.01524 4.12864 R11 2.04872 0.01048 0.00000 0.00779 0.00779 2.05650 R12 2.04611 0.00475 0.00000 0.00779 0.00764 2.05375 R13 3.11916 0.02389 0.00000 0.08848 0.08930 3.20846 R14 2.60586 -0.02605 0.00000 -0.01980 -0.02004 2.58582 R15 2.05280 0.01207 0.00000 0.01005 0.01005 2.06284 R16 1.99444 0.03302 0.00000 0.02113 0.02163 2.01607 R17 2.05206 0.01177 0.00000 0.00974 0.00974 2.06180 R18 1.98596 0.03383 0.00000 0.02177 0.02228 2.00824 R19 3.70789 0.02307 0.00000 0.16447 0.16457 3.87246 R20 3.68986 0.02247 0.00000 0.16061 0.16081 3.85067 A1 1.96715 -0.00551 0.00000 -0.01030 -0.01051 1.95664 A2 2.12082 0.00069 0.00000 -0.00372 -0.00381 2.11701 A3 2.06443 0.00324 0.00000 0.00508 0.00534 2.06976 A4 1.83721 -0.00636 0.00000 -0.02078 -0.02081 1.81640 A5 1.88928 0.00269 0.00000 -0.00151 -0.00157 1.88771 A6 1.04384 -0.00133 0.00000 0.03881 0.03884 1.08267 A7 2.05727 -0.00260 0.00000 -0.00734 -0.00767 2.04960 A8 1.61126 0.00115 0.00000 -0.00761 -0.00749 1.60376 A9 2.11537 -0.00018 0.00000 0.00259 0.00261 2.11798 A10 2.06361 0.00222 0.00000 -0.00056 -0.00059 2.06303 A11 2.10189 -0.00221 0.00000 -0.00255 -0.00259 2.09931 A12 2.11957 -0.00089 0.00000 0.00156 0.00158 2.12115 A13 2.09999 -0.00187 0.00000 -0.00182 -0.00186 2.09812 A14 2.06140 0.00260 0.00000 -0.00029 -0.00031 2.06108 A15 1.99066 -0.00638 0.00000 -0.01234 -0.01256 1.97811 A16 2.11930 0.00019 0.00000 -0.00457 -0.00465 2.11466 A17 2.05503 0.00389 0.00000 0.00640 0.00680 2.06183 A18 1.89788 -0.00715 0.00000 -0.02780 -0.02796 1.86993 A19 1.85279 0.00392 0.00000 0.00163 0.00156 1.85435 A20 1.07288 -0.00107 0.00000 0.03666 0.03668 1.10957 A21 2.06550 -0.00292 0.00000 -0.00795 -0.00840 2.05710 A22 1.53708 0.00292 0.00000 -0.00025 -0.00006 1.53702 A23 1.87447 0.00654 0.00000 0.00662 0.00688 1.88135 A24 2.18814 -0.00561 0.00000 -0.03407 -0.03478 2.15336 A25 0.82209 -0.00638 0.00000 0.04125 0.04149 0.86359 A26 2.01174 0.00091 0.00000 0.00163 0.00139 2.01314 A27 2.24021 0.00118 0.00000 -0.00748 -0.00897 2.23124 A28 2.00940 -0.00142 0.00000 0.00285 0.00452 2.01392 A29 1.92948 0.00650 0.00000 0.00472 0.00478 1.93425 A30 2.09801 -0.00471 0.00000 -0.03053 -0.03103 2.06698 A31 0.84955 -0.00678 0.00000 0.04264 0.04280 0.89235 A32 2.01117 0.00097 0.00000 0.00111 0.00101 2.01218 A33 2.20608 0.00211 0.00000 -0.00578 -0.00688 2.19921 A34 2.04301 -0.00240 0.00000 0.00172 0.00287 2.04587 A35 1.83200 0.00480 0.00000 -0.05215 -0.05199 1.78001 A36 1.25826 0.00767 0.00000 -0.02703 -0.02734 1.23092 A37 1.80662 0.00448 0.00000 -0.05399 -0.05369 1.75293 A38 1.23203 0.00630 0.00000 -0.02940 -0.02949 1.20253 D1 0.80983 -0.00274 0.00000 0.00344 0.00341 0.81324 D2 -2.25911 0.00004 0.00000 0.01178 0.01189 -2.24722 D3 3.09450 -0.00416 0.00000 -0.01511 -0.01521 3.07929 D4 0.02556 -0.00138 0.00000 -0.00677 -0.00673 0.01883 D5 -0.35609 0.00030 0.00000 -0.03844 -0.03844 -0.39454 D6 2.85815 0.00308 0.00000 -0.03011 -0.02996 2.82819 D7 1.30547 -0.00149 0.00000 0.01022 0.00968 1.31514 D8 -1.76347 0.00129 0.00000 0.01856 0.01816 -1.74531 D9 -0.72279 0.00011 0.00000 -0.00257 -0.00258 -0.72537 D10 -3.13417 -0.00419 0.00000 0.02648 0.02606 -3.10811 D11 1.38812 -0.00166 0.00000 -0.01790 -0.01767 1.37045 D12 -3.11870 0.00168 0.00000 0.01391 0.01398 -3.10471 D13 0.75311 -0.00263 0.00000 0.04296 0.04262 0.79573 D14 -1.00778 -0.00010 0.00000 -0.00142 -0.00110 -1.00889 D15 1.20639 0.00619 0.00000 0.01709 0.01707 1.22346 D16 -1.20499 0.00188 0.00000 0.04614 0.04571 -1.15928 D17 -2.96588 0.00441 0.00000 0.00176 0.00198 -2.96390 D18 -1.91808 0.00073 0.00000 -0.01289 -0.01231 -1.93039 D19 2.20797 0.00105 0.00000 -0.00147 -0.00127 2.20670 D20 0.00569 0.00068 0.00000 -0.00010 -0.00010 0.00559 D21 -3.06282 0.00318 0.00000 0.00889 0.00905 -3.05377 D22 3.07304 -0.00197 0.00000 -0.00853 -0.00866 3.06438 D23 0.00454 0.00053 0.00000 0.00046 0.00048 0.00502 D24 -0.84226 0.00284 0.00000 -0.00095 -0.00090 -0.84316 D25 -3.09449 0.00376 0.00000 0.01552 0.01567 -3.07881 D26 0.36440 0.00017 0.00000 0.03863 0.03862 0.40302 D27 -1.35733 0.00267 0.00000 -0.00563 -0.00499 -1.36232 D28 2.22781 0.00022 0.00000 -0.00981 -0.00992 2.21789 D29 -0.02442 0.00114 0.00000 0.00666 0.00665 -0.01777 D30 -2.84872 -0.00245 0.00000 0.02977 0.02959 -2.81913 D31 1.71274 0.00005 0.00000 -0.01450 -0.01402 1.69872 D32 0.73011 0.00009 0.00000 0.00222 0.00226 0.73237 D33 -3.10192 0.00394 0.00000 -0.03096 -0.03034 -3.13225 D34 -1.47981 0.00257 0.00000 0.03118 0.03092 -1.44889 D35 3.11023 -0.00159 0.00000 -0.01362 -0.01372 3.09651 D36 -0.72180 0.00226 0.00000 -0.04681 -0.04631 -0.76811 D37 0.90031 0.00089 0.00000 0.01533 0.01494 0.91526 D38 -1.18505 -0.00683 0.00000 -0.02067 -0.02064 -1.20569 D39 1.26611 -0.00298 0.00000 -0.05385 -0.05323 1.21288 D40 2.88822 -0.00435 0.00000 0.00829 0.00802 2.89624 D41 1.85360 -0.00065 0.00000 0.02330 0.02260 1.87619 D42 -2.28898 -0.00060 0.00000 0.01338 0.01301 -2.27597 D43 0.00122 0.00006 0.00000 -0.00005 -0.00006 0.00116 D44 2.45189 0.00140 0.00000 -0.04201 -0.04233 2.40956 D45 -0.92640 0.00452 0.00000 -0.05665 -0.05654 -0.98294 D46 -2.52869 -0.00012 0.00000 0.04563 0.04604 -2.48265 D47 -0.07802 0.00122 0.00000 0.00367 0.00377 -0.07425 D48 2.82687 0.00435 0.00000 -0.01097 -0.01044 2.81643 D49 0.84897 -0.00351 0.00000 0.06105 0.06094 0.90990 D50 -2.98355 -0.00217 0.00000 0.01909 0.01867 -2.96489 D51 -0.07866 0.00096 0.00000 0.00445 0.00446 -0.07420 D52 -1.35438 -0.00332 0.00000 -0.06152 -0.06088 -1.41527 D53 -1.48308 -0.00461 0.00000 -0.05594 -0.05555 -1.53863 D54 2.02301 -0.00697 0.00000 -0.04598 -0.04563 1.97738 D55 1.89431 -0.00826 0.00000 -0.04040 -0.04029 1.85402 D56 1.50325 0.00271 0.00000 0.04675 0.04623 1.54949 D57 1.59141 0.00443 0.00000 0.04706 0.04669 1.63810 D58 -1.87884 0.00630 0.00000 0.03178 0.03153 -1.84731 D59 -1.79068 0.00802 0.00000 0.03209 0.03198 -1.75870 Item Value Threshold Converged? Maximum Force 0.080832 0.000450 NO RMS Force 0.012883 0.000300 NO Maximum Displacement 0.107765 0.001800 NO RMS Displacement 0.020500 0.001200 NO Predicted change in Energy=-1.728143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621150 1.275306 0.633064 2 6 0 -2.767543 0.647079 0.206162 3 6 0 -2.877105 -0.729873 0.211611 4 6 0 -1.848465 -1.531868 0.649671 5 6 0 0.088506 -1.002643 -0.211332 6 6 0 0.185747 0.362248 -0.214668 7 1 0 -1.514009 2.356253 0.574873 8 1 0 -0.957587 0.743235 1.304655 9 1 0 -3.566608 1.260846 -0.212057 10 1 0 -3.761886 -1.211883 -0.206827 11 1 0 -1.918718 -2.616596 0.597437 12 1 0 -1.117842 -1.102365 1.329999 13 1 0 1.013044 -1.536410 0.016559 14 1 0 -0.702377 -1.603391 -0.600943 15 1 0 1.157160 0.761032 0.081534 16 1 0 -0.497805 1.036143 -0.670717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375184 0.000000 3 C 2.403288 1.381316 0.000000 4 C 2.816412 2.406079 1.375933 0.000000 5 C 2.970688 3.324591 3.008012 2.184780 0.000000 6 C 2.194813 2.996690 3.279559 2.910803 1.368355 7 H 1.087801 2.151411 3.393253 3.903196 3.803729 8 H 1.083721 2.119404 2.655060 2.529577 2.537837 9 H 2.121142 1.090927 2.148923 3.390256 4.299214 10 H 3.387370 2.148259 1.090990 2.120650 3.856076 11 H 3.903424 3.394875 2.151068 1.088255 2.699611 12 H 2.528312 2.654257 2.117676 1.086798 1.959827 13 H 3.901899 4.369945 3.977664 2.930715 1.091610 14 H 3.264019 3.159264 2.480468 1.697842 1.066860 15 H 2.878832 3.928335 4.302908 3.822820 2.082869 16 H 1.737512 2.464142 3.091664 3.187850 2.170586 6 7 8 9 10 6 C 0.000000 7 H 2.736531 0.000000 8 H 1.939254 1.855806 0.000000 9 H 3.858452 2.456081 3.061915 0.000000 10 H 4.249913 4.289009 3.737801 2.480433 0.000000 11 H 3.736549 4.989341 3.565445 4.290149 2.453025 12 H 2.496083 3.562191 1.852718 3.736196 3.060195 13 H 2.083936 4.674456 3.277096 5.371231 4.791156 14 H 2.191280 4.209521 3.033659 4.069263 3.109534 15 H 1.091058 3.150120 2.443051 4.759201 5.307783 16 H 1.062713 2.080109 2.049216 3.111014 3.990368 11 12 13 14 15 11 H 0.000000 12 H 1.863047 0.000000 13 H 3.177963 2.540511 0.000000 14 H 1.985493 2.037688 1.824408 0.000000 15 H 4.597342 3.194769 2.302875 3.084502 0.000000 16 H 4.119431 2.993414 3.061543 2.648369 1.838607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447642 -1.401869 0.375449 2 6 0 1.438425 -0.633823 -0.189870 3 6 0 1.368473 0.745716 -0.186460 4 6 0 0.309625 1.411134 0.387344 5 6 0 -1.637044 0.628464 -0.221893 6 6 0 -1.556269 -0.737502 -0.224686 7 1 0 0.474841 -2.488016 0.322028 8 1 0 -0.187243 -0.954903 1.131488 9 1 0 2.249728 -1.142198 -0.712806 10 1 0 2.122073 1.334947 -0.711011 11 1 0 0.231454 2.495365 0.336042 12 1 0 -0.265503 0.896045 1.152223 13 1 0 -2.585847 1.039729 0.127745 14 1 0 -0.987433 1.323491 -0.704732 15 1 0 -2.421560 -1.256421 0.190526 16 1 0 -0.855615 -1.320770 -0.770802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8459568 3.4385593 2.1946732 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2594484677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000325 -0.001208 0.001128 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.176532980831 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.071750880 0.010238907 0.028298663 2 6 0.026713268 0.062036874 0.007128963 3 6 0.016135636 -0.066000142 0.007162236 4 6 -0.074429239 0.004322397 0.031361590 5 6 0.060350021 0.057955439 -0.029421661 6 6 0.049749068 -0.070097667 -0.027170174 7 1 0.001975531 0.006906119 -0.001470581 8 1 0.005867411 0.003722777 0.020836419 9 1 -0.006620491 0.001889943 -0.006204252 10 1 -0.006781710 -0.000856346 -0.006368713 11 1 -0.000011326 -0.007507755 -0.000038459 12 1 0.003682846 -0.005455864 0.019812151 13 1 0.000999327 -0.009885272 0.011880594 14 1 -0.003656174 -0.011707797 -0.032928354 15 1 0.002452871 0.010277915 0.007700404 16 1 -0.004676160 0.014160472 -0.030578824 ------------------------------------------------------------------- Cartesian Forces: Max 0.074429239 RMS 0.029536170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056392728 RMS 0.010086380 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00493 0.00903 0.01524 0.01635 0.01829 Eigenvalues --- 0.02201 0.02206 0.02382 0.02647 0.03550 Eigenvalues --- 0.03710 0.03886 0.04213 0.05425 0.05802 Eigenvalues --- 0.06260 0.06886 0.07635 0.09513 0.09690 Eigenvalues --- 0.10524 0.11492 0.11797 0.13416 0.15939 Eigenvalues --- 0.15982 0.16619 0.19070 0.31956 0.32813 Eigenvalues --- 0.35380 0.36378 0.36406 0.36418 0.36447 Eigenvalues --- 0.36826 0.36924 0.37352 0.38126 0.39088 Eigenvalues --- 0.40944 0.604641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 A37 1 0.32929 0.31928 -0.30323 -0.29392 -0.21513 A35 D49 D45 D52 A38 1 -0.21026 0.20524 -0.20522 -0.16444 -0.16231 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02535 0.01802 -0.02192 -0.00493 2 R2 -0.12038 -0.30323 -0.00086 0.00903 3 R3 0.00583 -0.00139 -0.02357 0.01524 4 R4 0.00137 -0.00088 0.02515 0.01635 5 R5 0.19796 0.05110 -0.00941 0.01829 6 R6 0.01239 -0.03143 0.00056 0.02201 7 R7 0.00399 -0.00050 0.00671 0.02206 8 R8 0.02596 0.01607 -0.00041 0.02382 9 R9 0.00401 -0.00046 0.00347 0.02647 10 R10 -0.10397 -0.29392 0.03301 0.03550 11 R11 0.00594 -0.00197 0.01266 0.03710 12 R12 0.00150 -0.00136 -0.00114 0.03886 13 R13 0.20535 0.04571 0.00065 0.04213 14 R14 0.03375 0.00983 0.05183 0.05425 15 R15 0.00678 0.00089 -0.00193 0.05802 16 R16 0.00086 -0.01823 -0.01588 0.06260 17 R17 0.00666 0.00052 -0.01166 0.06886 18 R18 0.00061 -0.01880 0.00168 0.07635 19 R19 0.42650 0.32929 -0.00098 0.09513 20 R20 0.42463 0.31928 -0.00071 0.09690 21 A1 -0.00939 -0.00062 0.00619 0.10524 22 A2 -0.00767 -0.01554 0.00294 0.11492 23 A3 -0.00877 -0.01736 0.00190 0.11797 24 A4 -0.02160 -0.03117 -0.00045 0.13416 25 A5 0.00433 -0.00032 -0.00029 0.15939 26 A6 0.11588 0.10856 -0.00226 0.15982 27 A7 -0.01661 0.00236 -0.01217 0.16619 28 A8 -0.02146 -0.03285 0.00139 0.19070 29 A9 0.00452 -0.01524 0.00935 0.31956 30 A10 -0.00190 -0.00898 0.01041 0.32813 31 A11 -0.00319 0.02397 -0.01070 0.35380 32 A12 0.00532 -0.01418 0.00073 0.36378 33 A13 -0.00343 0.02431 0.00081 0.36406 34 A14 -0.00248 -0.01049 0.00051 0.36418 35 A15 -0.01564 -0.00523 0.01407 0.36447 36 A16 -0.00923 -0.01803 0.00003 0.36826 37 A17 -0.00791 -0.01609 0.01339 0.36924 38 A18 -0.03519 -0.04557 0.00270 0.37352 39 A19 0.01379 0.00682 0.02959 0.38126 40 A20 0.11273 0.10435 0.02207 0.39088 41 A21 -0.01728 0.00330 -0.01862 0.40944 42 A22 -0.00635 -0.02093 0.05605 0.60464 43 A23 0.01530 0.01743 0.000001000.00000 44 A24 -0.05292 -0.05980 0.000001000.00000 45 A25 0.15054 0.15219 0.000001000.00000 46 A26 -0.02201 -0.03652 0.000001000.00000 47 A27 0.00755 0.00366 0.000001000.00000 48 A28 -0.00777 0.01417 0.000001000.00000 49 A29 0.01071 0.01042 0.000001000.00000 50 A30 -0.04843 -0.05487 0.000001000.00000 51 A31 0.15388 0.15915 0.000001000.00000 52 A32 -0.02129 -0.03677 0.000001000.00000 53 A33 0.00192 -0.00241 0.000001000.00000 54 A34 -0.00366 0.01986 0.000001000.00000 55 A35 -0.18592 -0.21026 0.000001000.00000 56 A36 -0.11317 -0.15772 0.000001000.00000 57 A37 -0.18857 -0.21513 0.000001000.00000 58 A38 -0.11823 -0.16231 0.000001000.00000 59 D1 -0.00823 0.00082 0.000001000.00000 60 D2 0.00002 0.00328 0.000001000.00000 61 D3 -0.02002 -0.01649 0.000001000.00000 62 D4 -0.01177 -0.01403 0.000001000.00000 63 D5 -0.13679 -0.12104 0.000001000.00000 64 D6 -0.12854 -0.11858 0.000001000.00000 65 D7 0.02366 0.05053 0.000001000.00000 66 D8 0.03191 0.05299 0.000001000.00000 67 D9 0.00677 -0.00965 0.000001000.00000 68 D10 0.08250 0.09841 0.000001000.00000 69 D11 -0.00260 -0.02451 0.000001000.00000 70 D12 0.02197 0.01306 0.000001000.00000 71 D13 0.09770 0.12112 0.000001000.00000 72 D14 0.01260 -0.00180 0.000001000.00000 73 D15 0.02670 -0.00488 0.000001000.00000 74 D16 0.10243 0.10318 0.000001000.00000 75 D17 0.01734 -0.01973 0.000001000.00000 76 D18 -0.00566 -0.03334 0.000001000.00000 77 D19 0.01363 -0.00021 0.000001000.00000 78 D20 -0.00026 -0.00243 0.000001000.00000 79 D21 0.00842 0.00325 0.000001000.00000 80 D22 -0.00861 -0.00649 0.000001000.00000 81 D23 0.00007 -0.00081 0.000001000.00000 82 D24 0.01486 0.00583 0.000001000.00000 83 D25 0.02019 0.01945 0.000001000.00000 84 D26 0.13768 0.12097 0.000001000.00000 85 D27 -0.01444 -0.04354 0.000001000.00000 86 D28 0.00631 0.00186 0.000001000.00000 87 D29 0.01164 0.01548 0.000001000.00000 88 D30 0.12912 0.11700 0.000001000.00000 89 D31 -0.02300 -0.04751 0.000001000.00000 90 D32 -0.00943 0.01096 0.000001000.00000 91 D33 -0.09163 -0.10173 0.000001000.00000 92 D34 0.02408 0.05175 0.000001000.00000 93 D35 -0.02300 -0.01223 0.000001000.00000 94 D36 -0.10519 -0.12492 0.000001000.00000 95 D37 0.01052 0.02856 0.000001000.00000 96 D38 -0.03664 -0.00075 0.000001000.00000 97 D39 -0.11883 -0.11345 0.000001000.00000 98 D40 -0.00312 0.04003 0.000001000.00000 99 D41 0.02238 0.05754 0.000001000.00000 100 D42 0.00504 0.02429 0.000001000.00000 101 D43 -0.00024 -0.00191 0.000001000.00000 102 D44 -0.08672 -0.11565 0.000001000.00000 103 D45 -0.19709 -0.20522 0.000001000.00000 104 D46 0.09060 0.11383 0.000001000.00000 105 D47 0.00411 0.00009 0.000001000.00000 106 D48 -0.10626 -0.08948 0.000001000.00000 107 D49 0.20245 0.20524 0.000001000.00000 108 D50 0.11597 0.09150 0.000001000.00000 109 D51 0.00560 0.00194 0.000001000.00000 110 D52 -0.15565 -0.16444 0.000001000.00000 111 D53 -0.15552 -0.14759 0.000001000.00000 112 D54 -0.04203 -0.06683 0.000001000.00000 113 D55 -0.04190 -0.04998 0.000001000.00000 114 D56 0.12882 0.13586 0.000001000.00000 115 D57 0.13719 0.12919 0.000001000.00000 116 D58 0.01434 0.03750 0.000001000.00000 117 D59 0.02271 0.03083 0.000001000.00000 RFO step: Lambda0=1.959877837D-02 Lambda=-6.53343128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.01982031 RMS(Int)= 0.00069686 Iteration 2 RMS(Cart)= 0.00052009 RMS(Int)= 0.00042104 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00042104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59872 -0.01662 0.00000 -0.01257 -0.01245 2.58628 R2 4.14760 0.04126 0.00000 0.00906 0.00815 4.15574 R3 2.05565 0.00714 0.00000 0.00507 0.00507 2.06072 R4 2.04794 0.00554 0.00000 0.00744 0.00738 2.05531 R5 3.28342 0.02092 0.00000 0.09598 0.09674 3.38016 R6 2.61031 0.05639 0.00000 0.02072 0.02095 2.63126 R7 2.06155 0.00829 0.00000 0.00466 0.00466 2.06621 R8 2.60014 -0.01700 0.00000 -0.01175 -0.01164 2.58850 R9 2.06167 0.00832 0.00000 0.00470 0.00470 2.06638 R10 4.12864 0.04319 0.00000 0.01431 0.01325 4.14188 R11 2.05650 0.00749 0.00000 0.00511 0.00511 2.06162 R12 2.05375 0.00336 0.00000 0.00594 0.00578 2.05953 R13 3.20846 0.02297 0.00000 0.09809 0.09885 3.30731 R14 2.58582 -0.01708 0.00000 -0.00707 -0.00729 2.57852 R15 2.06284 0.00816 0.00000 0.00557 0.00557 2.06842 R16 2.01607 0.02396 0.00000 0.01456 0.01500 2.03107 R17 2.06180 0.00803 0.00000 0.00561 0.00561 2.06741 R18 2.00824 0.02479 0.00000 0.01577 0.01622 2.02446 R19 3.87246 0.01907 0.00000 0.15948 0.15956 4.03202 R20 3.85067 0.01864 0.00000 0.15467 0.15487 4.00554 A1 1.95664 -0.00463 0.00000 -0.01179 -0.01203 1.94461 A2 2.11701 0.00087 0.00000 -0.00265 -0.00277 2.11423 A3 2.06976 0.00322 0.00000 0.00621 0.00650 2.07626 A4 1.81640 -0.00501 0.00000 -0.02101 -0.02097 1.79542 A5 1.88771 0.00143 0.00000 -0.00494 -0.00504 1.88267 A6 1.08267 -0.00148 0.00000 0.03457 0.03466 1.11733 A7 2.04960 -0.00248 0.00000 -0.00689 -0.00706 2.04254 A8 1.60376 0.00075 0.00000 -0.01023 -0.01011 1.59365 A9 2.11798 0.00106 0.00000 0.00358 0.00362 2.12160 A10 2.06303 0.00257 0.00000 0.00572 0.00569 2.06872 A11 2.09931 -0.00377 0.00000 -0.00967 -0.00971 2.08960 A12 2.12115 0.00051 0.00000 0.00318 0.00322 2.12437 A13 2.09812 -0.00358 0.00000 -0.00971 -0.00975 2.08837 A14 2.06108 0.00294 0.00000 0.00613 0.00611 2.06719 A15 1.97811 -0.00534 0.00000 -0.01411 -0.01439 1.96371 A16 2.11466 0.00059 0.00000 -0.00291 -0.00302 2.11164 A17 2.06183 0.00371 0.00000 0.00745 0.00787 2.06969 A18 1.86993 -0.00575 0.00000 -0.02856 -0.02863 1.84129 A19 1.85435 0.00234 0.00000 -0.00196 -0.00206 1.85228 A20 1.10957 -0.00140 0.00000 0.03138 0.03145 1.14102 A21 2.05710 -0.00278 0.00000 -0.00747 -0.00773 2.04937 A22 1.53702 0.00228 0.00000 -0.00254 -0.00237 1.53465 A23 1.88135 0.00399 0.00000 0.00386 0.00416 1.88551 A24 2.15336 -0.00536 0.00000 -0.04175 -0.04241 2.11095 A25 0.86359 -0.00507 0.00000 0.04490 0.04521 0.90880 A26 2.01314 0.00293 0.00000 0.00816 0.00775 2.02089 A27 2.23124 -0.00031 0.00000 -0.01027 -0.01164 2.21959 A28 2.01392 -0.00178 0.00000 0.00002 0.00181 2.01573 A29 1.93425 0.00408 0.00000 0.00188 0.00190 1.93616 A30 2.06698 -0.00454 0.00000 -0.03730 -0.03773 2.02924 A31 0.89235 -0.00550 0.00000 0.04601 0.04623 0.93858 A32 2.01218 0.00281 0.00000 0.00707 0.00683 2.01901 A33 2.19921 0.00076 0.00000 -0.00701 -0.00798 2.19122 A34 2.04587 -0.00272 0.00000 -0.00217 -0.00094 2.04493 A35 1.78001 0.00486 0.00000 -0.05306 -0.05289 1.72712 A36 1.23092 0.00713 0.00000 -0.02962 -0.02996 1.20096 A37 1.75293 0.00467 0.00000 -0.05452 -0.05419 1.69874 A38 1.20253 0.00630 0.00000 -0.03073 -0.03090 1.17163 D1 0.81324 -0.00137 0.00000 0.00858 0.00856 0.82179 D2 -2.24722 0.00076 0.00000 0.01427 0.01441 -2.23281 D3 3.07929 -0.00347 0.00000 -0.01521 -0.01534 3.06395 D4 0.01883 -0.00135 0.00000 -0.00952 -0.00949 0.00934 D5 -0.39454 0.00160 0.00000 -0.02793 -0.02794 -0.42247 D6 2.82819 0.00373 0.00000 -0.02223 -0.02209 2.80611 D7 1.31514 -0.00138 0.00000 0.01239 0.01183 1.32697 D8 -1.74531 0.00075 0.00000 0.01808 0.01768 -1.72764 D9 -0.72537 0.00030 0.00000 -0.00564 -0.00561 -0.73098 D10 -3.10811 -0.00393 0.00000 0.02273 0.02222 -3.08589 D11 1.37045 -0.00147 0.00000 -0.01724 -0.01695 1.35350 D12 -3.10471 0.00192 0.00000 0.01330 0.01336 -3.09135 D13 0.79573 -0.00231 0.00000 0.04167 0.04119 0.83692 D14 -1.00889 0.00015 0.00000 0.00171 0.00202 -1.00687 D15 1.22346 0.00558 0.00000 0.01418 0.01422 1.23768 D16 -1.15928 0.00134 0.00000 0.04255 0.04205 -1.11723 D17 -2.96390 0.00380 0.00000 0.00258 0.00287 -2.96102 D18 -1.93039 0.00087 0.00000 -0.01058 -0.00999 -1.94039 D19 2.20670 0.00072 0.00000 -0.00028 -0.00011 2.20659 D20 0.00559 0.00051 0.00000 -0.00032 -0.00031 0.00528 D21 -3.05377 0.00227 0.00000 0.00529 0.00543 -3.04834 D22 3.06438 -0.00136 0.00000 -0.00541 -0.00552 3.05887 D23 0.00502 0.00039 0.00000 0.00020 0.00022 0.00524 D24 -0.84316 0.00146 0.00000 -0.00589 -0.00583 -0.84899 D25 -3.07881 0.00313 0.00000 0.01575 0.01593 -3.06288 D26 0.40302 -0.00139 0.00000 0.02686 0.02685 0.42986 D27 -1.36232 0.00240 0.00000 -0.00731 -0.00666 -1.36898 D28 2.21789 -0.00056 0.00000 -0.01210 -0.01222 2.20567 D29 -0.01777 0.00112 0.00000 0.00954 0.00954 -0.00823 D30 -2.81913 -0.00340 0.00000 0.02065 0.02046 -2.79867 D31 1.69872 0.00039 0.00000 -0.01353 -0.01305 1.68567 D32 0.73237 -0.00035 0.00000 0.00432 0.00430 0.73666 D33 -3.13225 0.00350 0.00000 -0.02784 -0.02709 3.12384 D34 -1.44889 0.00229 0.00000 0.03042 0.03009 -1.41880 D35 3.09651 -0.00196 0.00000 -0.01355 -0.01364 3.08287 D36 -0.76811 0.00189 0.00000 -0.04571 -0.04503 -0.81314 D37 0.91526 0.00068 0.00000 0.01255 0.01216 0.92741 D38 -1.20569 -0.00620 0.00000 -0.01792 -0.01799 -1.22367 D39 1.21288 -0.00235 0.00000 -0.05008 -0.04937 1.16351 D40 2.89624 -0.00356 0.00000 0.00818 0.00781 2.90405 D41 1.87619 -0.00080 0.00000 0.02045 0.01976 1.89595 D42 -2.27597 -0.00028 0.00000 0.01211 0.01178 -2.26419 D43 0.00116 0.00006 0.00000 0.00002 0.00002 0.00118 D44 2.40956 0.00067 0.00000 -0.04813 -0.04849 2.36106 D45 -0.98294 0.00435 0.00000 -0.05822 -0.05813 -1.04107 D46 -2.48265 0.00049 0.00000 0.05241 0.05288 -2.42976 D47 -0.07425 0.00110 0.00000 0.00426 0.00437 -0.06988 D48 2.81643 0.00478 0.00000 -0.00584 -0.00527 2.81117 D49 0.90990 -0.00345 0.00000 0.06244 0.06233 0.97223 D50 -2.96489 -0.00283 0.00000 0.01429 0.01381 -2.95107 D51 -0.07420 0.00085 0.00000 0.00419 0.00418 -0.07002 D52 -1.41527 -0.00206 0.00000 -0.05765 -0.05693 -1.47220 D53 -1.53863 -0.00302 0.00000 -0.05221 -0.05181 -1.59044 D54 1.97738 -0.00656 0.00000 -0.04861 -0.04824 1.92914 D55 1.85402 -0.00753 0.00000 -0.04317 -0.04312 1.81090 D56 1.54949 0.00134 0.00000 0.04278 0.04223 1.59171 D57 1.63810 0.00274 0.00000 0.04341 0.04305 1.68115 D58 -1.84731 0.00580 0.00000 0.03367 0.03343 -1.81388 D59 -1.75870 0.00720 0.00000 0.03429 0.03425 -1.72445 Item Value Threshold Converged? Maximum Force 0.056393 0.000450 NO RMS Force 0.010086 0.000300 NO Maximum Displacement 0.108438 0.001800 NO RMS Displacement 0.020004 0.001200 NO Predicted change in Energy=-1.320165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618074 1.280342 0.641279 2 6 0 -2.756285 0.651105 0.215137 3 6 0 -2.867711 -0.736817 0.221695 4 6 0 -1.847632 -1.539095 0.659953 5 6 0 0.083799 -0.999229 -0.224390 6 6 0 0.180889 0.361802 -0.228299 7 1 0 -1.510532 2.362928 0.566425 8 1 0 -0.961340 0.765469 1.338799 9 1 0 -3.558950 1.257420 -0.213365 10 1 0 -3.755480 -1.210341 -0.206486 11 1 0 -1.918838 -2.625623 0.592240 12 1 0 -1.125306 -1.126370 1.364006 13 1 0 0.996493 -1.540968 0.043137 14 1 0 -0.697868 -1.595789 -0.658326 15 1 0 1.140750 0.769588 0.102254 16 1 0 -0.490552 1.032691 -0.725039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368598 0.000000 3 C 2.409684 1.392404 0.000000 4 C 2.828829 2.412569 1.369774 0.000000 5 C 2.973583 3.314040 2.996542 2.191790 0.000000 6 C 2.199125 2.984514 3.271608 2.918441 1.364495 7 H 1.090486 2.146076 3.401352 3.917674 3.804126 8 H 1.087625 2.120736 2.671898 2.560735 2.578767 9 H 2.120835 1.093390 2.155010 3.392903 4.285114 10 H 3.389795 2.154330 1.093479 2.121009 3.845120 11 H 3.917834 3.403009 2.145985 1.090962 2.706030 12 H 2.560746 2.671968 2.119576 1.089856 2.000275 13 H 3.892752 4.349495 3.951026 2.910242 1.094560 14 H 3.287534 3.169945 2.494091 1.750152 1.074796 15 H 2.857014 3.900470 4.283840 3.817260 2.086278 16 H 1.788704 2.482556 3.111004 3.220862 2.170075 6 7 8 9 10 6 C 0.000000 7 H 2.738064 0.000000 8 H 1.980765 1.857430 0.000000 9 H 3.845614 2.454840 3.065747 0.000000 10 H 4.238762 4.290155 3.754857 2.475584 0.000000 11 H 3.742572 5.005299 3.601897 4.291502 2.452394 12 H 2.540912 3.599963 1.899099 3.754088 3.064525 13 H 2.087922 4.668983 3.291124 5.352459 4.769996 14 H 2.188446 4.222780 3.103782 4.065044 3.114759 15 H 1.094024 3.127855 2.438820 4.735481 5.290417 16 H 1.071296 2.116073 2.133653 3.118875 3.994977 11 12 13 14 15 11 H 0.000000 12 H 1.863619 0.000000 13 H 3.158662 2.533498 0.000000 14 H 2.028606 2.119642 1.834642 0.000000 15 H 4.596589 3.212738 2.315810 3.090955 0.000000 16 H 4.142280 3.070596 3.070035 2.637486 1.847913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448858 -1.407339 0.380904 2 6 0 1.428324 -0.641261 -0.190788 3 6 0 1.360715 0.749497 -0.187561 4 6 0 0.315395 1.418317 0.392326 5 6 0 -1.633096 0.627348 -0.225489 6 6 0 -1.554492 -0.734878 -0.227812 7 1 0 0.471837 -2.495410 0.312107 8 1 0 -0.167391 -0.974622 1.165710 9 1 0 2.236264 -1.143524 -0.729737 10 1 0 2.113843 1.329030 -0.728519 11 1 0 0.236815 2.504352 0.324867 12 1 0 -0.245462 0.922777 1.184580 13 1 0 -2.562751 1.050013 0.168412 14 1 0 -1.000758 1.315245 -0.756651 15 1 0 -2.400156 -1.259343 0.226806 16 1 0 -0.876467 -1.318619 -0.817054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7903394 3.4509595 2.1978121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0410893604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000393 -0.001430 0.000585 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.163271318590 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061188299 0.011785974 0.030178175 2 6 0.019363810 0.046882979 0.004652145 3 6 0.011688374 -0.050171979 0.004864812 4 6 -0.064518641 0.000826956 0.032396621 5 6 0.052655224 0.048002460 -0.028486126 6 6 0.043967555 -0.058888303 -0.026726413 7 1 0.002207713 0.005102386 -0.001522216 8 1 0.005335595 0.003488820 0.015988848 9 1 -0.005125955 0.000906321 -0.005712225 10 1 -0.005104638 -0.000140991 -0.005805772 11 1 0.000695982 -0.005621053 -0.000282781 12 1 0.003732621 -0.004951223 0.015130747 13 1 -0.001570491 -0.008521315 0.011099240 14 1 -0.000507862 -0.007925827 -0.027647503 15 1 0.000006631 0.009291117 0.007015067 16 1 -0.001637620 0.009933677 -0.025142619 ------------------------------------------------------------------- Cartesian Forces: Max 0.064518641 RMS 0.024968955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042942309 RMS 0.008314928 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00463 0.00911 0.01619 0.01775 0.01937 Eigenvalues --- 0.02199 0.02225 0.02374 0.02823 0.03634 Eigenvalues --- 0.03873 0.04058 0.04229 0.05404 0.05919 Eigenvalues --- 0.06379 0.06886 0.07556 0.09276 0.09405 Eigenvalues --- 0.10277 0.11298 0.11596 0.13206 0.15929 Eigenvalues --- 0.15960 0.16553 0.19003 0.31899 0.32742 Eigenvalues --- 0.35176 0.36378 0.36406 0.36418 0.36449 Eigenvalues --- 0.36826 0.36897 0.37396 0.38388 0.39374 Eigenvalues --- 0.41015 0.602321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 A37 1 0.33297 0.32340 -0.29914 -0.28942 -0.21556 D45 D49 A35 A31 A38 1 -0.21366 0.21162 -0.21076 0.16549 -0.16252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02674 0.02466 -0.01854 -0.00463 2 R2 -0.13269 -0.29914 -0.00034 0.00911 3 R3 0.00521 -0.00073 -0.00234 0.01619 4 R4 0.00036 -0.00051 0.03154 0.01775 5 R5 0.19662 0.07271 -0.01296 0.01937 6 R6 0.00985 -0.02426 0.00610 0.02199 7 R7 0.00305 0.00153 0.00152 0.02225 8 R8 0.02737 0.01983 -0.00022 0.02374 9 R9 0.00306 0.00137 0.00475 0.02823 10 R10 -0.11773 -0.28942 0.03442 0.03634 11 R11 0.00528 -0.00163 0.00683 0.03873 12 R12 -0.00003 -0.00125 -0.00148 0.04058 13 R13 0.20469 0.06750 0.00212 0.04229 14 R14 0.03636 0.00014 0.04219 0.05404 15 R15 0.00593 -0.00047 -0.00185 0.05919 16 R16 0.00161 -0.01760 -0.01397 0.06379 17 R17 0.00585 -0.00062 -0.01150 0.06886 18 R18 0.00184 -0.01819 0.00103 0.07556 19 R19 0.42321 0.33297 -0.00001 0.09276 20 R20 0.42202 0.32340 -0.00104 0.09405 21 A1 -0.00963 -0.00623 0.00553 0.10277 22 A2 -0.01049 -0.01107 0.00232 0.11298 23 A3 -0.00708 -0.01801 0.00148 0.11596 24 A4 -0.02126 -0.03144 -0.00046 0.13206 25 A5 0.00416 -0.00267 -0.00036 0.15929 26 A6 0.11831 0.10730 -0.00213 0.15960 27 A7 -0.01681 0.00007 -0.00962 0.16553 28 A8 -0.02094 -0.03423 0.00111 0.19003 29 A9 0.00354 -0.01434 0.00500 0.31899 30 A10 -0.00093 -0.00852 0.00596 0.32742 31 A11 -0.00305 0.02257 -0.01189 0.35176 32 A12 0.00421 -0.01378 0.00051 0.36378 33 A13 -0.00327 0.02381 0.00169 0.36406 34 A14 -0.00140 -0.01042 0.00011 0.36418 35 A15 -0.01563 -0.01089 0.01033 0.36449 36 A16 -0.01179 -0.01430 0.00008 0.36826 37 A17 -0.00578 -0.01631 0.01094 0.36897 38 A18 -0.03525 -0.04610 0.00001 0.37396 39 A19 0.01322 0.00516 0.02151 0.38388 40 A20 0.11464 0.10317 0.01568 0.39374 41 A21 -0.01779 0.00143 -0.01268 0.41015 42 A22 -0.00573 -0.02131 0.04155 0.60232 43 A23 0.01588 0.02112 0.000001000.00000 44 A24 -0.05651 -0.06734 0.000001000.00000 45 A25 0.15349 0.15848 0.000001000.00000 46 A26 -0.02030 -0.03541 0.000001000.00000 47 A27 -0.00135 0.00384 0.000001000.00000 48 A28 -0.00230 0.01098 0.000001000.00000 49 A29 0.01035 0.01296 0.000001000.00000 50 A30 -0.05012 -0.06156 0.000001000.00000 51 A31 0.15590 0.16549 0.000001000.00000 52 A32 -0.01941 -0.03538 0.000001000.00000 53 A33 -0.00479 -0.00274 0.000001000.00000 54 A34 -0.00053 0.01674 0.000001000.00000 55 A35 -0.18589 -0.21076 0.000001000.00000 56 A36 -0.11590 -0.15799 0.000001000.00000 57 A37 -0.18732 -0.21556 0.000001000.00000 58 A38 -0.11937 -0.16252 0.000001000.00000 59 D1 -0.00695 0.00162 0.000001000.00000 60 D2 -0.00095 0.00439 0.000001000.00000 61 D3 -0.02132 -0.02006 0.000001000.00000 62 D4 -0.01532 -0.01728 0.000001000.00000 63 D5 -0.13885 -0.11651 0.000001000.00000 64 D6 -0.13284 -0.11374 0.000001000.00000 65 D7 0.02145 0.04568 0.000001000.00000 66 D8 0.02745 0.04846 0.000001000.00000 67 D9 0.00506 -0.01033 0.000001000.00000 68 D10 0.07515 0.09302 0.000001000.00000 69 D11 -0.00330 -0.01754 0.000001000.00000 70 D12 0.02400 0.01253 0.000001000.00000 71 D13 0.09409 0.11588 0.000001000.00000 72 D14 0.01564 0.00531 0.000001000.00000 73 D15 0.02664 -0.00481 0.000001000.00000 74 D16 0.09673 0.09854 0.000001000.00000 75 D17 0.01828 -0.01202 0.000001000.00000 76 D18 -0.00467 -0.02224 0.000001000.00000 77 D19 0.01587 0.00445 0.000001000.00000 78 D20 -0.00046 -0.00235 0.000001000.00000 79 D21 0.00590 0.00331 0.000001000.00000 80 D22 -0.00642 -0.00670 0.000001000.00000 81 D23 -0.00007 -0.00104 0.000001000.00000 82 D24 0.01363 0.00506 0.000001000.00000 83 D25 0.02159 0.02263 0.000001000.00000 84 D26 0.13928 0.11656 0.000001000.00000 85 D27 -0.01211 -0.03788 0.000001000.00000 86 D28 0.00725 0.00113 0.000001000.00000 87 D29 0.01521 0.01871 0.000001000.00000 88 D30 0.13290 0.11264 0.000001000.00000 89 D31 -0.01849 -0.04180 0.000001000.00000 90 D32 -0.00770 0.01329 0.000001000.00000 91 D33 -0.08394 -0.09298 0.000001000.00000 92 D34 0.02469 0.04346 0.000001000.00000 93 D35 -0.02491 -0.01043 0.000001000.00000 94 D36 -0.10115 -0.11669 0.000001000.00000 95 D37 0.00749 0.01974 0.000001000.00000 96 D38 -0.03604 0.00137 0.000001000.00000 97 D39 -0.11228 -0.10489 0.000001000.00000 98 D40 -0.00365 0.03154 0.000001000.00000 99 D41 0.02100 0.04428 0.000001000.00000 100 D42 0.00240 0.01694 0.000001000.00000 101 D43 -0.00016 -0.00246 0.000001000.00000 102 D44 -0.08485 -0.11806 0.000001000.00000 103 D45 -0.19794 -0.21366 0.000001000.00000 104 D46 0.09037 0.11488 0.000001000.00000 105 D47 0.00569 -0.00072 0.000001000.00000 106 D48 -0.10741 -0.09633 0.000001000.00000 107 D49 0.20462 0.21162 0.000001000.00000 108 D50 0.11994 0.09602 0.000001000.00000 109 D51 0.00684 0.00042 0.000001000.00000 110 D52 -0.15410 -0.16179 0.000001000.00000 111 D53 -0.15495 -0.14954 0.000001000.00000 112 D54 -0.03783 -0.05936 0.000001000.00000 113 D55 -0.03868 -0.04712 0.000001000.00000 114 D56 0.12720 0.13616 0.000001000.00000 115 D57 0.13647 0.13366 0.000001000.00000 116 D58 0.01008 0.03231 0.000001000.00000 117 D59 0.01935 0.02981 0.000001000.00000 RFO step: Lambda0=1.636875472D-02 Lambda=-5.54639216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.01972139 RMS(Int)= 0.00062465 Iteration 2 RMS(Cart)= 0.00048784 RMS(Int)= 0.00038880 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00038880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58628 -0.01080 0.00000 -0.00460 -0.00449 2.58179 R2 4.15574 0.03599 0.00000 0.01158 0.01083 4.16658 R3 2.06072 0.00539 0.00000 0.00427 0.00427 2.06499 R4 2.05531 0.00409 0.00000 0.00604 0.00597 2.06129 R5 3.38016 0.01982 0.00000 0.10420 0.10479 3.48495 R6 2.63126 0.04294 0.00000 0.01913 0.01934 2.65060 R7 2.06621 0.00650 0.00000 0.00475 0.00475 2.07095 R8 2.58850 -0.01170 0.00000 -0.00594 -0.00584 2.58266 R9 2.06638 0.00648 0.00000 0.00463 0.00463 2.07101 R10 4.14188 0.03757 0.00000 0.01630 0.01542 4.15730 R11 2.06162 0.00557 0.00000 0.00400 0.00400 2.06562 R12 2.05953 0.00247 0.00000 0.00476 0.00462 2.06415 R13 3.30731 0.02151 0.00000 0.10609 0.10671 3.41402 R14 2.57852 -0.01429 0.00000 -0.01086 -0.01106 2.56746 R15 2.06842 0.00562 0.00000 0.00300 0.00300 2.07142 R16 2.03107 0.01757 0.00000 0.01027 0.01061 2.04168 R17 2.06741 0.00559 0.00000 0.00323 0.00323 2.07064 R18 2.02446 0.01816 0.00000 0.01131 0.01168 2.03614 R19 4.03202 0.01585 0.00000 0.15433 0.15440 4.18642 R20 4.00554 0.01550 0.00000 0.14985 0.15002 4.15556 A1 1.94461 -0.00420 0.00000 -0.01437 -0.01463 1.92998 A2 2.11423 0.00102 0.00000 -0.00006 -0.00022 2.11401 A3 2.07626 0.00307 0.00000 0.00646 0.00677 2.08303 A4 1.79542 -0.00422 0.00000 -0.02110 -0.02100 1.77443 A5 1.88267 0.00065 0.00000 -0.00717 -0.00728 1.87539 A6 1.11733 -0.00157 0.00000 0.03090 0.03104 1.14836 A7 2.04254 -0.00228 0.00000 -0.00731 -0.00741 2.03513 A8 1.59365 0.00060 0.00000 -0.01124 -0.01112 1.58253 A9 2.12160 0.00105 0.00000 0.00375 0.00380 2.12541 A10 2.06872 0.00243 0.00000 0.00599 0.00596 2.07468 A11 2.08960 -0.00360 0.00000 -0.01014 -0.01018 2.07942 A12 2.12437 0.00066 0.00000 0.00320 0.00324 2.12761 A13 2.08837 -0.00343 0.00000 -0.00966 -0.00969 2.07868 A14 2.06719 0.00265 0.00000 0.00604 0.00601 2.07320 A15 1.96371 -0.00466 0.00000 -0.01634 -0.01663 1.94708 A16 2.11164 0.00076 0.00000 -0.00066 -0.00079 2.11084 A17 2.06969 0.00353 0.00000 0.00772 0.00811 2.07780 A18 1.84129 -0.00480 0.00000 -0.02833 -0.02829 1.81300 A19 1.85228 0.00135 0.00000 -0.00410 -0.00421 1.84808 A20 1.14102 -0.00162 0.00000 0.02759 0.02771 1.16873 A21 2.04937 -0.00253 0.00000 -0.00750 -0.00768 2.04169 A22 1.53465 0.00187 0.00000 -0.00350 -0.00335 1.53130 A23 1.88551 0.00317 0.00000 0.00530 0.00559 1.89110 A24 2.11095 -0.00504 0.00000 -0.04518 -0.04574 2.06521 A25 0.90880 -0.00430 0.00000 0.04657 0.04687 0.95567 A26 2.02089 0.00313 0.00000 0.00889 0.00849 2.02938 A27 2.21959 -0.00036 0.00000 -0.00936 -0.01064 2.20896 A28 2.01573 -0.00187 0.00000 -0.00157 0.00013 2.01586 A29 1.93616 0.00314 0.00000 0.00250 0.00250 1.93866 A30 2.02924 -0.00430 0.00000 -0.04026 -0.04061 1.98863 A31 0.93858 -0.00467 0.00000 0.04756 0.04778 0.98637 A32 2.01901 0.00311 0.00000 0.00820 0.00794 2.02695 A33 2.19122 0.00055 0.00000 -0.00640 -0.00731 2.18391 A34 2.04493 -0.00275 0.00000 -0.00392 -0.00273 2.04220 A35 1.72712 0.00496 0.00000 -0.05170 -0.05147 1.67566 A36 1.20096 0.00668 0.00000 -0.02994 -0.03026 1.17070 A37 1.69874 0.00484 0.00000 -0.05286 -0.05251 1.64624 A38 1.17163 0.00616 0.00000 -0.03054 -0.03071 1.14092 D1 0.82179 -0.00068 0.00000 0.00961 0.00960 0.83140 D2 -2.23281 0.00118 0.00000 0.01535 0.01549 -2.21733 D3 3.06395 -0.00323 0.00000 -0.01695 -0.01709 3.04686 D4 0.00934 -0.00137 0.00000 -0.01120 -0.01120 -0.00187 D5 -0.42247 0.00235 0.00000 -0.02137 -0.02136 -0.44383 D6 2.80611 0.00421 0.00000 -0.01562 -0.01548 2.79063 D7 1.32697 -0.00155 0.00000 0.01046 0.00997 1.33694 D8 -1.72764 0.00031 0.00000 0.01621 0.01585 -1.71178 D9 -0.73098 0.00004 0.00000 -0.00641 -0.00638 -0.73736 D10 -3.08589 -0.00363 0.00000 0.02001 0.01952 -3.06637 D11 1.35350 -0.00136 0.00000 -0.01467 -0.01434 1.33916 D12 -3.09135 0.00165 0.00000 0.01226 0.01226 -3.07909 D13 0.83692 -0.00202 0.00000 0.03868 0.03816 0.87508 D14 -1.00687 0.00025 0.00000 0.00400 0.00429 -1.00258 D15 1.23768 0.00470 0.00000 0.01297 0.01298 1.25066 D16 -1.11723 0.00104 0.00000 0.03938 0.03888 -1.07835 D17 -2.96102 0.00331 0.00000 0.00470 0.00502 -2.95601 D18 -1.94039 0.00098 0.00000 -0.00626 -0.00570 -1.94608 D19 2.20659 0.00048 0.00000 0.00064 0.00082 2.20740 D20 0.00528 0.00039 0.00000 -0.00040 -0.00040 0.00488 D21 -3.04834 0.00189 0.00000 0.00502 0.00513 -3.04321 D22 3.05887 -0.00120 0.00000 -0.00542 -0.00551 3.05336 D23 0.00524 0.00030 0.00000 0.00000 0.00002 0.00526 D24 -0.84899 0.00078 0.00000 -0.00690 -0.00685 -0.85583 D25 -3.06288 0.00293 0.00000 0.01730 0.01748 -3.04541 D26 0.42986 -0.00224 0.00000 0.02020 0.02016 0.45002 D27 -1.36898 0.00241 0.00000 -0.00532 -0.00477 -1.37375 D28 2.20567 -0.00100 0.00000 -0.01302 -0.01312 2.19255 D29 -0.00823 0.00116 0.00000 0.01118 0.01121 0.00298 D30 -2.79867 -0.00401 0.00000 0.01408 0.01389 -2.78478 D31 1.68567 0.00064 0.00000 -0.01144 -0.01104 1.67463 D32 0.73666 -0.00009 0.00000 0.00568 0.00567 0.74233 D33 3.12384 0.00321 0.00000 -0.02381 -0.02311 3.10073 D34 -1.41880 0.00211 0.00000 0.02726 0.02686 -1.39193 D35 3.08287 -0.00167 0.00000 -0.01201 -0.01203 3.07084 D36 -0.81314 0.00163 0.00000 -0.04151 -0.04080 -0.85394 D37 0.92741 0.00053 0.00000 0.00956 0.00917 0.93658 D38 -1.22367 -0.00517 0.00000 -0.01553 -0.01556 -1.23923 D39 1.16351 -0.00187 0.00000 -0.04502 -0.04434 1.11917 D40 2.90405 -0.00297 0.00000 0.00605 0.00564 2.90969 D41 1.89595 -0.00082 0.00000 0.01560 0.01496 1.91091 D42 -2.26419 -0.00008 0.00000 0.01021 0.00990 -2.25429 D43 0.00118 0.00012 0.00000 -0.00002 -0.00002 0.00117 D44 2.36106 0.00016 0.00000 -0.04981 -0.05016 2.31091 D45 -1.04107 0.00395 0.00000 -0.05984 -0.05977 -1.10085 D46 -2.42976 0.00099 0.00000 0.05400 0.05444 -2.37532 D47 -0.06988 0.00103 0.00000 0.00421 0.00430 -0.06558 D48 2.81117 0.00482 0.00000 -0.00582 -0.00532 2.80585 D49 0.97223 -0.00305 0.00000 0.06355 0.06347 1.03570 D50 -2.95107 -0.00301 0.00000 0.01377 0.01333 -2.93774 D51 -0.07002 0.00078 0.00000 0.00374 0.00371 -0.06631 D52 -1.47220 -0.00153 0.00000 -0.05516 -0.05450 -1.52670 D53 -1.59044 -0.00227 0.00000 -0.05090 -0.05058 -1.64102 D54 1.92914 -0.00619 0.00000 -0.04697 -0.04662 1.88252 D55 1.81090 -0.00694 0.00000 -0.04271 -0.04270 1.76821 D56 1.59171 0.00081 0.00000 0.04142 0.04092 1.63263 D57 1.68115 0.00195 0.00000 0.04306 0.04277 1.72392 D58 -1.81388 0.00544 0.00000 0.03286 0.03264 -1.78124 D59 -1.72445 0.00658 0.00000 0.03450 0.03449 -1.68995 Item Value Threshold Converged? Maximum Force 0.042942 0.000450 NO RMS Force 0.008315 0.000300 NO Maximum Displacement 0.106231 0.001800 NO RMS Displacement 0.019892 0.001200 NO Predicted change in Energy=-1.123932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614605 1.287060 0.651835 2 6 0 -2.747351 0.654508 0.223662 3 6 0 -2.860448 -0.743540 0.231353 4 6 0 -1.847168 -1.547722 0.672241 5 6 0 0.077993 -0.994624 -0.237491 6 6 0 0.175410 0.360513 -0.241894 7 1 0 -1.503487 2.370246 0.559920 8 1 0 -0.963012 0.788417 1.370581 9 1 0 -3.553237 1.252712 -0.216452 10 1 0 -3.750412 -1.208689 -0.207583 11 1 0 -1.916044 -2.635430 0.588767 12 1 0 -1.131172 -1.150541 1.395236 13 1 0 0.975251 -1.544621 0.069063 14 1 0 -0.689916 -1.586258 -0.714541 15 1 0 1.120885 0.777644 0.122402 16 1 0 -0.479323 1.027438 -0.778078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366223 0.000000 3 C 2.419145 1.402636 0.000000 4 C 2.844379 2.421027 1.366685 0.000000 5 C 2.976889 3.303766 2.986184 2.199949 0.000000 6 C 2.204857 2.974173 3.264863 2.927085 1.358641 7 H 1.092744 2.145699 3.412472 3.934617 3.802538 8 H 1.090786 2.125375 2.691652 2.593637 2.617026 9 H 2.124475 1.095902 2.159979 3.397482 4.270456 10 H 3.395443 2.159539 1.095931 2.123999 3.834501 11 H 3.934561 3.412926 2.144503 1.093078 2.711297 12 H 2.593887 2.691249 2.123834 1.092302 2.037692 13 H 3.881417 4.326412 3.921818 2.886153 1.096150 14 H 3.313305 3.183441 2.513185 1.806621 1.080413 15 H 2.832439 3.871520 4.263436 3.810380 2.087602 16 H 1.844158 2.507291 3.134496 3.256666 2.166003 6 7 8 9 10 6 C 0.000000 7 H 2.738728 0.000000 8 H 2.019699 1.857813 0.000000 9 H 3.833989 2.460307 3.073029 0.000000 10 H 4.227960 4.294940 3.774736 2.469303 0.000000 11 H 3.746979 5.022732 3.638988 4.294931 2.456556 12 H 2.582758 3.637626 1.946393 3.773535 3.071291 13 H 2.089492 4.659536 3.300588 5.330460 4.745659 14 H 2.182224 4.235573 3.171971 4.062814 3.125092 15 H 1.095735 3.100828 2.429135 4.710407 5.271048 16 H 1.077477 2.154596 2.215360 3.132908 4.003217 11 12 13 14 15 11 H 0.000000 12 H 1.863146 0.000000 13 H 3.133615 2.520130 0.000000 14 H 2.074310 2.199026 1.840802 0.000000 15 H 4.592332 3.226418 2.327439 3.093139 0.000000 16 H 4.165217 3.145122 3.073910 2.622936 1.853086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447902 -1.415169 0.388174 2 6 0 1.418862 -0.649552 -0.192889 3 6 0 1.355289 0.751638 -0.189630 4 6 0 0.322866 1.426439 0.399078 5 6 0 -1.628035 0.627146 -0.229326 6 6 0 -1.553990 -0.729474 -0.231219 7 1 0 0.461755 -2.504575 0.303962 8 1 0 -0.151185 -0.995356 1.197288 9 1 0 2.221926 -1.146054 -0.749284 10 1 0 2.107420 1.320592 -0.747890 11 1 0 0.241796 2.513324 0.315832 12 1 0 -0.226250 0.949517 1.214026 13 1 0 -2.533911 1.063054 0.207616 14 1 0 -1.017084 1.305879 -0.806692 15 1 0 -2.377365 -1.258488 0.261562 16 1 0 -0.904459 -1.314063 -0.861553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7306494 3.4601044 2.1995787 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8065352352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000341 -0.001462 0.001197 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.151960064212 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054878312 0.011008415 0.029889976 2 6 0.016115060 0.034971596 0.003781801 3 6 0.009972559 -0.037270239 0.003815756 4 6 -0.057440026 -0.000371117 0.031791367 5 6 0.045759666 0.036708747 -0.027424989 6 6 0.039169266 -0.046434264 -0.026069945 7 1 0.002010918 0.003433731 -0.001560241 8 1 0.004585700 0.003003070 0.012020933 9 1 -0.003380657 0.000087679 -0.005016545 10 1 -0.003339259 0.000419803 -0.005105303 11 1 0.001002011 -0.003993527 -0.000471707 12 1 0.003548716 -0.004219515 0.011340413 13 1 -0.003050018 -0.007665556 0.010433576 14 1 0.001267095 -0.005456700 -0.023232806 15 1 -0.001381647 0.008602270 0.006513405 16 1 0.000038927 0.007175607 -0.020705692 ------------------------------------------------------------------- Cartesian Forces: Max 0.057440026 RMS 0.021257220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032446224 RMS 0.006871343 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.00366 0.00916 0.01652 0.01804 0.02021 Eigenvalues --- 0.02195 0.02255 0.02368 0.03005 0.03682 Eigenvalues --- 0.04051 0.04213 0.04263 0.05389 0.06018 Eigenvalues --- 0.06434 0.06892 0.07459 0.08960 0.09238 Eigenvalues --- 0.10045 0.11094 0.11389 0.13016 0.15919 Eigenvalues --- 0.15946 0.16511 0.18942 0.31845 0.32661 Eigenvalues --- 0.35077 0.36378 0.36406 0.36418 0.36450 Eigenvalues --- 0.36826 0.36901 0.37433 0.38706 0.39641 Eigenvalues --- 0.40993 0.601491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 D45 1 0.34701 0.33747 -0.28562 -0.27586 -0.21829 D49 A37 A35 A31 A25 1 0.21512 -0.21404 -0.20980 0.17129 0.16475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02977 0.01354 -0.01462 -0.00366 2 R2 -0.14687 -0.28562 -0.00040 0.00916 3 R3 0.00438 -0.00180 0.00777 0.01652 4 R4 -0.00098 -0.00109 0.03364 0.01804 5 R5 0.19326 0.09961 -0.00871 0.02021 6 R6 0.00628 -0.02390 0.00460 0.02195 7 R7 0.00194 0.00073 0.00191 0.02255 8 R8 0.03024 0.01187 0.00010 0.02368 9 R9 0.00194 0.00086 0.00520 0.03005 10 R10 -0.13340 -0.27586 0.03252 0.03682 11 R11 0.00441 -0.00227 -0.00003 0.04051 12 R12 -0.00173 -0.00171 0.00052 0.04213 13 R13 0.20205 0.09551 0.00372 0.04263 14 R14 0.03985 0.00986 0.03306 0.05389 15 R15 0.00479 0.00087 -0.00192 0.06018 16 R16 0.00110 -0.01625 0.01179 0.06434 17 R17 0.00476 0.00069 0.00786 0.06892 18 R18 0.00168 -0.01654 0.00053 0.07459 19 R19 0.41821 0.34701 -0.00050 0.08960 20 R20 0.41794 0.33747 0.00082 0.09238 21 A1 -0.00959 -0.01119 0.00437 0.10045 22 A2 -0.01290 -0.01008 0.00141 0.11094 23 A3 -0.00578 -0.01910 0.00111 0.11389 24 A4 -0.01986 -0.03042 -0.00045 0.13016 25 A5 0.00414 -0.00446 -0.00029 0.15919 26 A6 0.12088 0.11037 -0.00165 0.15946 27 A7 -0.01654 0.00133 -0.00748 0.16511 28 A8 -0.02025 -0.03544 0.00082 0.18942 29 A9 0.00250 -0.01297 0.00325 0.31845 30 A10 -0.00040 -0.01085 0.00412 0.32661 31 A11 -0.00238 0.02374 -0.00695 0.35077 32 A12 0.00303 -0.01212 0.00039 0.36378 33 A13 -0.00253 0.02428 0.00061 0.36406 34 A14 -0.00081 -0.01233 0.00019 0.36418 35 A15 -0.01533 -0.01691 0.00763 0.36450 36 A16 -0.01395 -0.01283 0.00001 0.36826 37 A17 -0.00423 -0.01671 0.00793 0.36901 38 A18 -0.03387 -0.04495 -0.00009 0.37433 39 A19 0.01286 0.00426 0.01503 0.38706 40 A20 0.11685 0.10583 0.01181 0.39641 41 A21 -0.01772 0.00179 -0.00959 0.40993 42 A22 -0.00521 -0.02200 0.02971 0.60149 43 A23 0.01668 0.01911 0.000001000.00000 44 A24 -0.05817 -0.07688 0.000001000.00000 45 A25 0.15690 0.16475 0.000001000.00000 46 A26 -0.01961 -0.03213 0.000001000.00000 47 A27 -0.00882 0.00506 0.000001000.00000 48 A28 0.00241 0.00694 0.000001000.00000 49 A29 0.01008 0.00999 0.000001000.00000 50 A30 -0.05012 -0.07003 0.000001000.00000 51 A31 0.15842 0.17129 0.000001000.00000 52 A32 -0.01848 -0.03208 0.000001000.00000 53 A33 -0.01056 -0.00168 0.000001000.00000 54 A34 0.00223 0.01262 0.000001000.00000 55 A35 -0.18613 -0.20980 0.000001000.00000 56 A36 -0.11898 -0.15563 0.000001000.00000 57 A37 -0.18641 -0.21404 0.000001000.00000 58 A38 -0.12101 -0.15977 0.000001000.00000 59 D1 -0.00624 0.01047 0.000001000.00000 60 D2 -0.00259 0.01021 0.000001000.00000 61 D3 -0.02195 -0.01710 0.000001000.00000 62 D4 -0.01830 -0.01735 0.000001000.00000 63 D5 -0.14166 -0.10896 0.000001000.00000 64 D6 -0.13800 -0.10922 0.000001000.00000 65 D7 0.01890 0.04796 0.000001000.00000 66 D8 0.02256 0.04771 0.000001000.00000 67 D9 0.00373 -0.01622 0.000001000.00000 68 D10 0.06837 0.08715 0.000001000.00000 69 D11 -0.00267 -0.01094 0.000001000.00000 70 D12 0.02524 0.00994 0.000001000.00000 71 D13 0.08988 0.11331 0.000001000.00000 72 D14 0.01885 0.01522 0.000001000.00000 73 D15 0.02595 -0.01056 0.000001000.00000 74 D16 0.09059 0.09280 0.000001000.00000 75 D17 0.01956 -0.00528 0.000001000.00000 76 D18 -0.00287 -0.01183 0.000001000.00000 77 D19 0.01836 0.01181 0.000001000.00000 78 D20 -0.00063 -0.00252 0.000001000.00000 79 D21 0.00335 0.00019 0.000001000.00000 80 D22 -0.00419 -0.00406 0.000001000.00000 81 D23 -0.00021 -0.00135 0.000001000.00000 82 D24 0.01296 -0.00306 0.000001000.00000 83 D25 0.02225 0.01953 0.000001000.00000 84 D26 0.14173 0.10881 0.000001000.00000 85 D27 -0.00961 -0.03918 0.000001000.00000 86 D28 0.00891 -0.00387 0.000001000.00000 87 D29 0.01819 0.01872 0.000001000.00000 88 D30 0.13767 0.10801 0.000001000.00000 89 D31 -0.01366 -0.03999 0.000001000.00000 90 D32 -0.00629 0.01843 0.000001000.00000 91 D33 -0.07666 -0.08724 0.000001000.00000 92 D34 0.02345 0.03309 0.000001000.00000 93 D35 -0.02598 -0.00798 0.000001000.00000 94 D36 -0.09636 -0.11365 0.000001000.00000 95 D37 0.00375 0.00668 0.000001000.00000 96 D38 -0.03476 0.00611 0.000001000.00000 97 D39 -0.10513 -0.09957 0.000001000.00000 98 D40 -0.00502 0.02077 0.000001000.00000 99 D41 0.01851 0.02941 0.000001000.00000 100 D42 -0.00085 0.00561 0.000001000.00000 101 D43 -0.00009 -0.00265 0.000001000.00000 102 D44 -0.08175 -0.12694 0.000001000.00000 103 D45 -0.19934 -0.21829 0.000001000.00000 104 D46 0.08860 0.12383 0.000001000.00000 105 D47 0.00694 -0.00046 0.000001000.00000 106 D48 -0.11066 -0.09181 0.000001000.00000 107 D49 0.20703 0.21512 0.000001000.00000 108 D50 0.12537 0.09083 0.000001000.00000 109 D51 0.00778 -0.00052 0.000001000.00000 110 D52 -0.15207 -0.15138 0.000001000.00000 111 D53 -0.15435 -0.14459 0.000001000.00000 112 D54 -0.03149 -0.05549 0.000001000.00000 113 D55 -0.03377 -0.04869 0.000001000.00000 114 D56 0.12554 0.12846 0.000001000.00000 115 D57 0.13594 0.12949 0.000001000.00000 116 D58 0.00412 0.03016 0.000001000.00000 117 D59 0.01452 0.03120 0.000001000.00000 RFO step: Lambda0=1.290395769D-02 Lambda=-4.82310715D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.01925934 RMS(Int)= 0.00052929 Iteration 2 RMS(Cart)= 0.00043155 RMS(Int)= 0.00033986 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58179 -0.00994 0.00000 -0.00942 -0.00934 2.57245 R2 4.16658 0.03131 0.00000 0.01760 0.01704 4.18362 R3 2.06499 0.00374 0.00000 0.00253 0.00253 2.06752 R4 2.06129 0.00272 0.00000 0.00422 0.00416 2.06544 R5 3.48495 0.01853 0.00000 0.11092 0.11135 3.59631 R6 2.65060 0.03094 0.00000 0.01347 0.01361 2.66421 R7 2.07095 0.00455 0.00000 0.00290 0.00290 2.07386 R8 2.58266 -0.01000 0.00000 -0.00866 -0.00859 2.57407 R9 2.07101 0.00458 0.00000 0.00296 0.00296 2.07397 R10 4.15730 0.03245 0.00000 0.02137 0.02070 4.17800 R11 2.06562 0.00395 0.00000 0.00249 0.00249 2.06811 R12 2.06415 0.00155 0.00000 0.00338 0.00326 2.06741 R13 3.41402 0.01998 0.00000 0.11304 0.11350 3.52752 R14 2.56746 -0.00898 0.00000 -0.00197 -0.00211 2.56535 R15 2.07142 0.00427 0.00000 0.00261 0.00261 2.07403 R16 2.04168 0.01268 0.00000 0.00734 0.00759 2.04927 R17 2.07064 0.00425 0.00000 0.00282 0.00282 2.07346 R18 2.03614 0.01319 0.00000 0.00846 0.00873 2.04487 R19 4.18642 0.01330 0.00000 0.15060 0.15066 4.33709 R20 4.15556 0.01308 0.00000 0.14630 0.14644 4.30200 A1 1.92998 -0.00359 0.00000 -0.01555 -0.01579 1.91420 A2 2.11401 0.00095 0.00000 0.00003 -0.00017 2.11384 A3 2.08303 0.00281 0.00000 0.00618 0.00646 2.08950 A4 1.77443 -0.00339 0.00000 -0.01985 -0.01972 1.75470 A5 1.87539 0.00008 0.00000 -0.00847 -0.00861 1.86677 A6 1.14836 -0.00157 0.00000 0.02876 0.02891 1.17727 A7 2.03513 -0.00194 0.00000 -0.00555 -0.00560 2.02953 A8 1.58253 0.00039 0.00000 -0.01182 -0.01173 1.57079 A9 2.12541 0.00161 0.00000 0.00439 0.00443 2.12984 A10 2.07468 0.00171 0.00000 0.00452 0.00450 2.07918 A11 2.07942 -0.00342 0.00000 -0.00917 -0.00919 2.07023 A12 2.12761 0.00126 0.00000 0.00408 0.00412 2.13172 A13 2.07868 -0.00332 0.00000 -0.00917 -0.00920 2.06947 A14 2.07320 0.00197 0.00000 0.00481 0.00479 2.07799 A15 1.94708 -0.00399 0.00000 -0.01779 -0.01806 1.92902 A16 2.11084 0.00086 0.00000 -0.00001 -0.00019 2.11065 A17 2.07780 0.00313 0.00000 0.00740 0.00775 2.08555 A18 1.81300 -0.00391 0.00000 -0.02663 -0.02652 1.78648 A19 1.84808 0.00061 0.00000 -0.00540 -0.00551 1.84257 A20 1.16873 -0.00169 0.00000 0.02517 0.02531 1.19404 A21 2.04169 -0.00218 0.00000 -0.00609 -0.00621 2.03548 A22 1.53130 0.00144 0.00000 -0.00443 -0.00432 1.52698 A23 1.89110 0.00183 0.00000 0.00308 0.00332 1.89442 A24 2.06521 -0.00464 0.00000 -0.04788 -0.04835 2.01686 A25 0.95567 -0.00345 0.00000 0.04687 0.04712 1.00278 A26 2.02938 0.00375 0.00000 0.01081 0.01031 2.03968 A27 2.20896 -0.00093 0.00000 -0.00864 -0.00963 2.19932 A28 2.01586 -0.00183 0.00000 -0.00289 -0.00135 2.01451 A29 1.93866 0.00180 0.00000 -0.00019 -0.00022 1.93843 A30 1.98863 -0.00394 0.00000 -0.04248 -0.04275 1.94588 A31 0.98637 -0.00385 0.00000 0.04738 0.04757 1.03393 A32 2.02695 0.00367 0.00000 0.01016 0.00978 2.03673 A33 2.18391 -0.00002 0.00000 -0.00553 -0.00620 2.17771 A34 2.04220 -0.00265 0.00000 -0.00550 -0.00442 2.03779 A35 1.67566 0.00461 0.00000 -0.04888 -0.04861 1.62704 A36 1.17070 0.00597 0.00000 -0.02852 -0.02880 1.14190 A37 1.64624 0.00462 0.00000 -0.04942 -0.04907 1.59716 A38 1.14092 0.00574 0.00000 -0.02838 -0.02857 1.11235 D1 0.83140 0.00008 0.00000 0.01424 0.01424 0.84563 D2 -2.21733 0.00148 0.00000 0.01790 0.01800 -2.19932 D3 3.04686 -0.00265 0.00000 -0.01449 -0.01460 3.03225 D4 -0.00187 -0.00124 0.00000 -0.01083 -0.01084 -0.01270 D5 -0.44383 0.00299 0.00000 -0.01337 -0.01335 -0.45719 D6 2.79063 0.00439 0.00000 -0.00971 -0.00958 2.78105 D7 1.33694 -0.00123 0.00000 0.01241 0.01201 1.34895 D8 -1.71178 0.00018 0.00000 0.01608 0.01578 -1.69600 D9 -0.73736 0.00011 0.00000 -0.00909 -0.00900 -0.74636 D10 -3.06637 -0.00322 0.00000 0.01678 0.01630 -3.05007 D11 1.33916 -0.00117 0.00000 -0.01212 -0.01178 1.32737 D12 -3.07909 0.00165 0.00000 0.01038 0.01039 -3.06871 D13 0.87508 -0.00168 0.00000 0.03625 0.03569 0.91077 D14 -1.00258 0.00037 0.00000 0.00735 0.00760 -0.99497 D15 1.25066 0.00408 0.00000 0.00895 0.00899 1.25966 D16 -1.07835 0.00075 0.00000 0.03481 0.03430 -1.04405 D17 -2.95601 0.00280 0.00000 0.00592 0.00621 -2.94979 D18 -1.94608 0.00094 0.00000 -0.00284 -0.00237 -1.94846 D19 2.20740 0.00035 0.00000 0.00293 0.00310 2.21050 D20 0.00488 0.00028 0.00000 -0.00060 -0.00060 0.00428 D21 -3.04321 0.00135 0.00000 0.00272 0.00282 -3.04039 D22 3.05336 -0.00086 0.00000 -0.00357 -0.00364 3.04972 D23 0.00526 0.00021 0.00000 -0.00024 -0.00023 0.00504 D24 -0.85583 0.00003 0.00000 -0.01125 -0.01120 -0.86703 D25 -3.04541 0.00240 0.00000 0.01485 0.01500 -3.03041 D26 0.45002 -0.00302 0.00000 0.01186 0.01181 0.46183 D27 -1.37375 0.00195 0.00000 -0.00720 -0.00677 -1.38052 D28 2.19255 -0.00131 0.00000 -0.01529 -0.01536 2.17719 D29 0.00298 0.00106 0.00000 0.01081 0.01084 0.01381 D30 -2.78478 -0.00436 0.00000 0.00782 0.00765 -2.77713 D31 1.67463 0.00061 0.00000 -0.01124 -0.01092 1.66371 D32 0.74233 -0.00029 0.00000 0.00774 0.00767 0.75000 D33 3.10073 0.00273 0.00000 -0.02088 -0.02020 3.08053 D34 -1.39193 0.00181 0.00000 0.02280 0.02239 -1.36954 D35 3.07084 -0.00172 0.00000 -0.01028 -0.01030 3.06054 D36 -0.85394 0.00130 0.00000 -0.03890 -0.03818 -0.89212 D37 0.93658 0.00038 0.00000 0.00477 0.00442 0.94100 D38 -1.23923 -0.00452 0.00000 -0.01188 -0.01194 -1.25117 D39 1.11917 -0.00151 0.00000 -0.04050 -0.03981 1.07936 D40 2.90969 -0.00243 0.00000 0.00318 0.00278 2.91247 D41 1.91091 -0.00080 0.00000 0.01037 0.00985 1.92077 D42 -2.25429 0.00006 0.00000 0.00641 0.00614 -2.24815 D43 0.00117 0.00010 0.00000 0.00001 0.00001 0.00117 D44 2.31091 -0.00034 0.00000 -0.05305 -0.05339 2.25752 D45 -1.10085 0.00374 0.00000 -0.05750 -0.05748 -1.15833 D46 -2.37532 0.00137 0.00000 0.05752 0.05794 -2.31739 D47 -0.06558 0.00093 0.00000 0.00446 0.00454 -0.06104 D48 2.80585 0.00501 0.00000 0.00001 0.00045 2.80630 D49 1.03570 -0.00293 0.00000 0.06094 0.06090 1.09660 D50 -2.93774 -0.00337 0.00000 0.00789 0.00750 -2.93024 D51 -0.06631 0.00071 0.00000 0.00343 0.00341 -0.06290 D52 -1.52670 -0.00067 0.00000 -0.04711 -0.04660 -1.57330 D53 -1.64102 -0.00120 0.00000 -0.04433 -0.04412 -1.68513 D54 1.88252 -0.00568 0.00000 -0.04556 -0.04526 1.83726 D55 1.76821 -0.00622 0.00000 -0.04277 -0.04278 1.72543 D56 1.63263 -0.00007 0.00000 0.03463 0.03425 1.66688 D57 1.72392 0.00082 0.00000 0.03678 0.03660 1.76052 D58 -1.78124 0.00492 0.00000 0.03231 0.03214 -1.74911 D59 -1.68995 0.00581 0.00000 0.03446 0.03448 -1.65547 Item Value Threshold Converged? Maximum Force 0.032446 0.000450 NO RMS Force 0.006871 0.000300 NO Maximum Displacement 0.102556 0.001800 NO RMS Displacement 0.019391 0.001200 NO Predicted change in Energy=-9.971227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613627 1.292062 0.664283 2 6 0 -2.737109 0.656576 0.231814 3 6 0 -2.851677 -0.748571 0.240562 4 6 0 -1.848210 -1.554652 0.686335 5 6 0 0.072762 -0.992558 -0.252818 6 6 0 0.170936 0.361404 -0.257917 7 1 0 -1.499996 2.374969 0.557423 8 1 0 -0.966231 0.807720 1.399747 9 1 0 -3.544326 1.246926 -0.220133 10 1 0 -3.742393 -1.205394 -0.209367 11 1 0 -1.915451 -2.642656 0.589218 12 1 0 -1.136669 -1.171286 1.423649 13 1 0 0.950949 -1.552198 0.093823 14 1 0 -0.679258 -1.579247 -0.768811 15 1 0 1.099055 0.789843 0.140758 16 1 0 -0.465391 1.024174 -0.829544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361280 0.000000 3 C 2.424147 1.409837 0.000000 4 C 2.856447 2.426162 1.362141 0.000000 5 C 2.984036 3.293917 2.975785 2.210902 0.000000 6 C 2.213875 2.963729 3.258330 2.939358 1.357526 7 H 1.094084 2.142275 3.418178 3.947124 3.803983 8 H 1.092985 2.126716 2.705671 2.620618 2.655462 9 H 2.124106 1.097437 2.161946 3.398137 4.254372 10 H 3.395908 2.161520 1.097496 2.124193 3.821334 11 H 3.946991 3.418742 2.141411 1.094398 2.717506 12 H 2.621490 2.706097 2.125944 1.094025 2.074899 13 H 3.871988 4.301105 3.889386 2.861183 1.097529 14 H 3.342337 3.199204 2.535402 1.866682 1.084430 15 H 2.808015 3.839559 4.240868 3.805349 2.094071 16 H 1.903084 2.534228 3.159448 3.295515 2.165509 6 7 8 9 10 6 C 0.000000 7 H 2.740663 0.000000 8 H 2.059174 1.857602 0.000000 9 H 3.819522 2.460967 3.076278 0.000000 10 H 4.215609 4.293636 3.788001 2.460329 0.000000 11 H 3.754334 5.034896 3.669205 4.293849 2.457882 12 H 2.624239 3.668553 1.986476 3.787688 3.075338 13 H 2.096191 4.652386 3.309113 5.304825 4.715895 14 H 2.179443 4.250686 3.237686 4.061639 3.136166 15 H 1.097227 3.072670 2.418839 4.679760 5.248160 16 H 1.082097 2.195160 2.295089 3.146560 4.011775 11 12 13 14 15 11 H 0.000000 12 H 1.862177 0.000000 13 H 3.106568 2.504332 0.000000 14 H 2.122087 2.276518 1.844572 0.000000 15 H 4.590252 3.238873 2.347189 3.098758 0.000000 16 H 4.190609 3.216759 3.081610 2.612897 1.855772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450957 -1.420651 0.396699 2 6 0 1.408035 -0.655923 -0.196830 3 6 0 1.347987 0.752631 -0.193783 4 6 0 0.332394 1.433317 0.406771 5 6 0 -1.624949 0.628444 -0.232818 6 6 0 -1.554598 -0.727258 -0.234328 7 1 0 0.457118 -2.510372 0.299278 8 1 0 -0.131529 -1.012197 1.226453 9 1 0 2.203584 -1.146837 -0.771698 10 1 0 2.096255 1.311150 -0.770542 11 1 0 0.249001 2.520210 0.309739 12 1 0 -0.205430 0.972851 1.240802 13 1 0 -2.502355 1.079008 0.248558 14 1 0 -1.038811 1.298004 -0.852590 15 1 0 -2.350869 -1.262771 0.297730 16 1 0 -0.935915 -1.312398 -0.901991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6749312 3.4673186 2.2020134 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6003138156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000424 -0.002066 0.000935 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.141946611941 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046358834 0.011693397 0.030045343 2 6 0.010862132 0.025442681 0.002152442 3 6 0.006715822 -0.027371743 0.002352852 4 6 -0.049367544 -0.002407171 0.031326628 5 6 0.040307099 0.031897278 -0.025812607 6 6 0.034841138 -0.040524962 -0.024761875 7 1 0.001991864 0.002542834 -0.001486169 8 1 0.004346429 0.002478618 0.008941460 9 1 -0.002431385 -0.000267715 -0.004704404 10 1 -0.002305612 0.000603533 -0.004727013 11 1 0.001244223 -0.003016235 -0.000557738 12 1 0.003626726 -0.003549723 0.008378373 13 1 -0.004203048 -0.006341223 0.009533552 14 1 0.002286424 -0.003556815 -0.019525676 15 1 -0.002536089 0.007413700 0.005840786 16 1 0.000980655 0.004963545 -0.016995955 ------------------------------------------------------------------- Cartesian Forces: Max 0.049367544 RMS 0.018370585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028389052 RMS 0.005794935 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.00349 0.00918 0.01675 0.01921 0.02099 Eigenvalues --- 0.02189 0.02297 0.02364 0.03176 0.03713 Eigenvalues --- 0.04219 0.04249 0.04431 0.05431 0.06104 Eigenvalues --- 0.06477 0.06944 0.07350 0.08673 0.09108 Eigenvalues --- 0.09834 0.10894 0.11184 0.12835 0.15912 Eigenvalues --- 0.15932 0.16464 0.18888 0.31824 0.32613 Eigenvalues --- 0.34935 0.36378 0.36406 0.36418 0.36450 Eigenvalues --- 0.36826 0.36896 0.37466 0.38978 0.39876 Eigenvalues --- 0.41015 0.600681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 D45 1 0.34910 0.34177 -0.27598 -0.26588 -0.22523 D49 A37 A35 A31 A25 1 0.22097 -0.21105 -0.20720 0.17566 0.16947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03318 0.02402 -0.01201 -0.00349 2 R2 -0.16232 -0.27598 -0.00022 0.00918 3 R3 0.00344 -0.00100 0.00920 0.01675 4 R4 -0.00243 -0.00064 0.03221 0.01921 5 R5 0.18737 0.11874 -0.00837 0.02099 6 R6 0.00189 -0.02100 0.00245 0.02189 7 R7 0.00068 0.00249 0.00261 0.02297 8 R8 0.03358 0.01886 0.00086 0.02364 9 R9 0.00068 0.00236 0.00602 0.03176 10 R10 -0.15032 -0.26588 0.02912 0.03713 11 R11 0.00345 -0.00176 -0.00274 0.04219 12 R12 -0.00340 -0.00152 0.00146 0.04249 13 R13 0.19689 0.11587 -0.00319 0.04431 14 R14 0.04453 -0.00648 0.02543 0.05431 15 R15 0.00367 -0.00025 -0.00206 0.06104 16 R16 0.00004 -0.01666 0.01107 0.06477 17 R17 0.00366 -0.00046 0.00552 0.06944 18 R18 0.00088 -0.01707 0.00009 0.07350 19 R19 0.41176 0.34910 -0.00062 0.08673 20 R20 0.41257 0.34177 0.00067 0.09108 21 A1 -0.00901 -0.01666 0.00340 0.09834 22 A2 -0.01523 -0.00727 0.00077 0.10894 23 A3 -0.00497 -0.01781 0.00084 0.11184 24 A4 -0.01757 -0.02942 -0.00043 0.12835 25 A5 0.00438 -0.00623 -0.00032 0.15912 26 A6 0.12375 0.10978 -0.00136 0.15932 27 A7 -0.01589 -0.00023 -0.00580 0.16464 28 A8 -0.01936 -0.03577 0.00068 0.18888 29 A9 0.00149 -0.01263 0.00106 0.31824 30 A10 -0.00033 -0.01195 0.00129 0.32613 31 A11 -0.00126 0.02425 -0.00786 0.34935 32 A12 0.00191 -0.01220 0.00024 0.36378 33 A13 -0.00137 0.02569 0.00066 0.36406 34 A14 -0.00066 -0.01386 0.00009 0.36418 35 A15 -0.01454 -0.02225 0.00556 0.36450 36 A16 -0.01600 -0.01084 0.00005 0.36826 37 A17 -0.00321 -0.01515 0.00621 0.36896 38 A18 -0.03129 -0.04307 -0.00072 0.37466 39 A19 0.01283 0.00331 0.01112 0.38978 40 A20 0.11948 0.10592 0.00865 0.39876 41 A21 -0.01723 0.00052 -0.00558 0.41015 42 A22 -0.00469 -0.02216 0.02137 0.60068 43 A23 0.01735 0.02260 0.000001000.00000 44 A24 -0.05797 -0.08018 0.000001000.00000 45 A25 0.16029 0.16947 0.000001000.00000 46 A26 -0.01985 -0.03473 0.000001000.00000 47 A27 -0.01462 0.00810 0.000001000.00000 48 A28 0.00671 0.00485 0.000001000.00000 49 A29 0.00964 0.01240 0.000001000.00000 50 A30 -0.04848 -0.07277 0.000001000.00000 51 A31 0.16095 0.17566 0.000001000.00000 52 A32 -0.01846 -0.03395 0.000001000.00000 53 A33 -0.01505 -0.00051 0.000001000.00000 54 A34 0.00490 0.01150 0.000001000.00000 55 A35 -0.18640 -0.20720 0.000001000.00000 56 A36 -0.12212 -0.15384 0.000001000.00000 57 A37 -0.18566 -0.21105 0.000001000.00000 58 A38 -0.12290 -0.15796 0.000001000.00000 59 D1 -0.00600 0.01139 0.000001000.00000 60 D2 -0.00479 0.01399 0.000001000.00000 61 D3 -0.02175 -0.02048 0.000001000.00000 62 D4 -0.02054 -0.01789 0.000001000.00000 63 D5 -0.14542 -0.10514 0.000001000.00000 64 D6 -0.14421 -0.10255 0.000001000.00000 65 D7 0.01633 0.04263 0.000001000.00000 66 D8 0.01753 0.04523 0.000001000.00000 67 D9 0.00280 -0.01723 0.000001000.00000 68 D10 0.06221 0.08241 0.000001000.00000 69 D11 -0.00125 -0.00391 0.000001000.00000 70 D12 0.02598 0.00957 0.000001000.00000 71 D13 0.08540 0.10921 0.000001000.00000 72 D14 0.02193 0.02288 0.000001000.00000 73 D15 0.02486 -0.00988 0.000001000.00000 74 D16 0.08428 0.08976 0.000001000.00000 75 D17 0.02081 0.00343 0.000001000.00000 76 D18 -0.00091 -0.00123 0.000001000.00000 77 D19 0.02093 0.01741 0.000001000.00000 78 D20 -0.00074 -0.00245 0.000001000.00000 79 D21 0.00081 0.00275 0.000001000.00000 80 D22 -0.00189 -0.00695 0.000001000.00000 81 D23 -0.00034 -0.00175 0.000001000.00000 82 D24 0.01274 -0.00399 0.000001000.00000 83 D25 0.02204 0.02217 0.000001000.00000 84 D26 0.14521 0.10583 0.000001000.00000 85 D27 -0.00720 -0.03386 0.000001000.00000 86 D28 0.01114 -0.00709 0.000001000.00000 87 D29 0.02044 0.01907 0.000001000.00000 88 D30 0.14361 0.10272 0.000001000.00000 89 D31 -0.00879 -0.03696 0.000001000.00000 90 D32 -0.00527 0.02121 0.000001000.00000 91 D33 -0.07000 -0.08016 0.000001000.00000 92 D34 0.02101 0.02337 0.000001000.00000 93 D35 -0.02655 -0.00622 0.000001000.00000 94 D36 -0.09128 -0.10759 0.000001000.00000 95 D37 -0.00027 -0.00406 0.000001000.00000 96 D38 -0.03309 0.00762 0.000001000.00000 97 D39 -0.09782 -0.09375 0.000001000.00000 98 D40 -0.00681 0.00978 0.000001000.00000 99 D41 0.01561 0.01609 0.000001000.00000 100 D42 -0.00444 -0.00361 0.000001000.00000 101 D43 -0.00003 -0.00314 0.000001000.00000 102 D44 -0.07741 -0.12696 0.000001000.00000 103 D45 -0.20080 -0.22523 0.000001000.00000 104 D46 0.08532 0.12306 0.000001000.00000 105 D47 0.00794 -0.00076 0.000001000.00000 106 D48 -0.11545 -0.09903 0.000001000.00000 107 D49 0.20927 0.22097 0.000001000.00000 108 D50 0.13189 0.09715 0.000001000.00000 109 D51 0.00850 -0.00112 0.000001000.00000 110 D52 -0.14967 -0.14919 0.000001000.00000 111 D53 -0.15358 -0.14808 0.000001000.00000 112 D54 -0.02371 -0.04709 0.000001000.00000 113 D55 -0.02762 -0.04598 0.000001000.00000 114 D56 0.12384 0.12919 0.000001000.00000 115 D57 0.13540 0.13486 0.000001000.00000 116 D58 -0.00293 0.02442 0.000001000.00000 117 D59 0.00863 0.03010 0.000001000.00000 RFO step: Lambda0=1.038981014D-02 Lambda=-4.14733147D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.01899794 RMS(Int)= 0.00047705 Iteration 2 RMS(Cart)= 0.00040195 RMS(Int)= 0.00030537 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57245 -0.00565 0.00000 -0.00194 -0.00188 2.57057 R2 4.18362 0.02748 0.00000 0.02155 0.02114 4.20476 R3 2.06752 0.00287 0.00000 0.00230 0.00230 2.06982 R4 2.06544 0.00201 0.00000 0.00352 0.00346 2.06890 R5 3.59631 0.01695 0.00000 0.11645 0.11674 3.71305 R6 2.66421 0.02287 0.00000 0.01133 0.01144 2.67564 R7 2.07386 0.00358 0.00000 0.00303 0.00303 2.07688 R8 2.57407 -0.00626 0.00000 -0.00313 -0.00308 2.57100 R9 2.07397 0.00356 0.00000 0.00292 0.00292 2.07689 R10 4.17800 0.02839 0.00000 0.02485 0.02435 4.20235 R11 2.06811 0.00297 0.00000 0.00206 0.00206 2.07017 R12 2.06741 0.00113 0.00000 0.00276 0.00266 2.07007 R13 3.52752 0.01818 0.00000 0.11896 0.11927 3.64679 R14 2.56535 -0.00904 0.00000 -0.00937 -0.00947 2.55588 R15 2.07403 0.00288 0.00000 0.00111 0.00111 2.07514 R16 2.04927 0.00911 0.00000 0.00465 0.00484 2.05411 R17 2.07346 0.00287 0.00000 0.00131 0.00131 2.07477 R18 2.04487 0.00946 0.00000 0.00562 0.00584 2.05070 R19 4.33709 0.01102 0.00000 0.14619 0.14625 4.48333 R20 4.30200 0.01085 0.00000 0.14286 0.14297 4.44497 A1 1.91420 -0.00325 0.00000 -0.01758 -0.01780 1.89640 A2 2.11384 0.00089 0.00000 0.00109 0.00084 2.11468 A3 2.08950 0.00262 0.00000 0.00700 0.00727 2.09677 A4 1.75470 -0.00292 0.00000 -0.01972 -0.01958 1.73513 A5 1.86677 -0.00025 0.00000 -0.00974 -0.00989 1.85688 A6 1.17727 -0.00163 0.00000 0.02589 0.02606 1.20334 A7 2.02953 -0.00169 0.00000 -0.00552 -0.00554 2.02399 A8 1.57079 0.00032 0.00000 -0.01214 -0.01207 1.55872 A9 2.12984 0.00128 0.00000 0.00402 0.00405 2.13388 A10 2.07918 0.00159 0.00000 0.00423 0.00422 2.08340 A11 2.07023 -0.00296 0.00000 -0.00859 -0.00861 2.06162 A12 2.13172 0.00105 0.00000 0.00357 0.00359 2.13532 A13 2.06947 -0.00287 0.00000 -0.00817 -0.00819 2.06128 A14 2.07799 0.00173 0.00000 0.00425 0.00423 2.08223 A15 1.92902 -0.00347 0.00000 -0.01947 -0.01972 1.90930 A16 2.11065 0.00079 0.00000 0.00079 0.00058 2.11123 A17 2.08555 0.00290 0.00000 0.00808 0.00839 2.09394 A18 1.78648 -0.00329 0.00000 -0.02580 -0.02565 1.76083 A19 1.84257 0.00015 0.00000 -0.00655 -0.00666 1.83591 A20 1.19404 -0.00181 0.00000 0.02247 0.02264 1.21668 A21 2.03548 -0.00187 0.00000 -0.00582 -0.00591 2.02957 A22 1.52698 0.00117 0.00000 -0.00501 -0.00494 1.52204 A23 1.89442 0.00155 0.00000 0.00435 0.00454 1.89896 A24 2.01686 -0.00422 0.00000 -0.04890 -0.04930 1.96756 A25 1.00278 -0.00296 0.00000 0.04768 0.04789 1.05068 A26 2.03968 0.00332 0.00000 0.00926 0.00879 2.04847 A27 2.19932 -0.00068 0.00000 -0.00694 -0.00785 2.19147 A28 2.01451 -0.00167 0.00000 -0.00305 -0.00164 2.01287 A29 1.93843 0.00143 0.00000 0.00043 0.00038 1.93881 A30 1.94588 -0.00359 0.00000 -0.04314 -0.04337 1.90251 A31 1.03393 -0.00332 0.00000 0.04784 0.04801 1.08195 A32 2.03673 0.00333 0.00000 0.00905 0.00868 2.04541 A33 2.17771 0.00006 0.00000 -0.00454 -0.00515 2.17256 A34 2.03779 -0.00240 0.00000 -0.00544 -0.00443 2.03335 A35 1.62704 0.00442 0.00000 -0.04710 -0.04682 1.58023 A36 1.14190 0.00539 0.00000 -0.02833 -0.02856 1.11334 A37 1.59716 0.00447 0.00000 -0.04720 -0.04687 1.55030 A38 1.11235 0.00530 0.00000 -0.02780 -0.02797 1.08438 D1 0.84563 0.00038 0.00000 0.01510 0.01510 0.86073 D2 -2.19932 0.00162 0.00000 0.01968 0.01977 -2.17955 D3 3.03225 -0.00244 0.00000 -0.01557 -0.01567 3.01658 D4 -0.01270 -0.00119 0.00000 -0.01098 -0.01100 -0.02370 D5 -0.45719 0.00333 0.00000 -0.00805 -0.00801 -0.46519 D6 2.78105 0.00457 0.00000 -0.00346 -0.00334 2.77771 D7 1.34895 -0.00121 0.00000 0.01107 0.01075 1.35970 D8 -1.69600 0.00003 0.00000 0.01565 0.01542 -1.68058 D9 -0.74636 -0.00015 0.00000 -0.00990 -0.00981 -0.75617 D10 -3.05007 -0.00288 0.00000 0.01483 0.01441 -3.03566 D11 1.32737 -0.00111 0.00000 -0.01004 -0.00968 1.31770 D12 -3.06871 0.00133 0.00000 0.00944 0.00940 -3.05931 D13 0.91077 -0.00140 0.00000 0.03417 0.03362 0.94439 D14 -0.99497 0.00036 0.00000 0.00930 0.00953 -0.98544 D15 1.25966 0.00336 0.00000 0.00815 0.00816 1.26782 D16 -1.04405 0.00063 0.00000 0.03288 0.03238 -1.01167 D17 -2.94979 0.00239 0.00000 0.00801 0.00829 -2.94150 D18 -1.94846 0.00086 0.00000 0.00031 0.00073 -1.94773 D19 2.21050 0.00021 0.00000 0.00412 0.00430 2.21480 D20 0.00428 0.00021 0.00000 -0.00068 -0.00067 0.00361 D21 -3.04039 0.00116 0.00000 0.00339 0.00345 -3.03694 D22 3.04972 -0.00079 0.00000 -0.00456 -0.00461 3.04510 D23 0.00504 0.00016 0.00000 -0.00050 -0.00049 0.00455 D24 -0.86703 -0.00026 0.00000 -0.01211 -0.01206 -0.87910 D25 -3.03041 0.00222 0.00000 0.01566 0.01579 -3.01462 D26 0.46183 -0.00338 0.00000 0.00674 0.00668 0.46851 D27 -1.38052 0.00180 0.00000 -0.00608 -0.00574 -1.38625 D28 2.17719 -0.00146 0.00000 -0.01686 -0.01691 2.16028 D29 0.01381 0.00103 0.00000 0.01091 0.01094 0.02476 D30 -2.77713 -0.00458 0.00000 0.00199 0.00183 -2.77530 D31 1.66371 0.00060 0.00000 -0.01083 -0.01058 1.65313 D32 0.75000 0.00001 0.00000 0.00918 0.00912 0.75913 D33 3.08053 0.00244 0.00000 -0.01809 -0.01750 3.06303 D34 -1.36954 0.00167 0.00000 0.01963 0.01919 -1.35035 D35 3.06054 -0.00135 0.00000 -0.00879 -0.00874 3.05180 D36 -0.89212 0.00108 0.00000 -0.03606 -0.03536 -0.92748 D37 0.94100 0.00031 0.00000 0.00167 0.00133 0.94232 D38 -1.25117 -0.00367 0.00000 -0.01002 -0.01003 -1.26120 D39 1.07936 -0.00125 0.00000 -0.03729 -0.03665 1.04271 D40 2.91247 -0.00201 0.00000 0.00044 0.00004 2.91251 D41 1.92077 -0.00065 0.00000 0.00648 0.00603 1.92680 D42 -2.24815 0.00016 0.00000 0.00405 0.00378 -2.24438 D43 0.00117 0.00014 0.00000 -0.00005 -0.00005 0.00112 D44 2.25752 -0.00063 0.00000 -0.05360 -0.05390 2.20361 D45 -1.15833 0.00334 0.00000 -0.05829 -0.05829 -1.21662 D46 -2.31739 0.00164 0.00000 0.05816 0.05851 -2.25888 D47 -0.06104 0.00088 0.00000 0.00460 0.00466 -0.05638 D48 2.80630 0.00485 0.00000 -0.00008 0.00027 2.80657 D49 1.09660 -0.00253 0.00000 0.06168 0.06166 1.15826 D50 -2.93024 -0.00329 0.00000 0.00813 0.00781 -2.92243 D51 -0.06290 0.00068 0.00000 0.00344 0.00342 -0.05948 D52 -1.57330 -0.00045 0.00000 -0.04505 -0.04464 -1.61794 D53 -1.68513 -0.00083 0.00000 -0.04371 -0.04359 -1.72872 D54 1.83726 -0.00524 0.00000 -0.04326 -0.04300 1.79426 D55 1.72543 -0.00563 0.00000 -0.04193 -0.04195 1.68347 D56 1.66688 -0.00025 0.00000 0.03362 0.03333 1.70021 D57 1.76052 0.00045 0.00000 0.03678 0.03667 1.79719 D58 -1.74911 0.00453 0.00000 0.03098 0.03083 -1.71828 D59 -1.65547 0.00523 0.00000 0.03414 0.03417 -1.62130 Item Value Threshold Converged? Maximum Force 0.028389 0.000450 NO RMS Force 0.005795 0.000300 NO Maximum Displacement 0.099553 0.001800 NO RMS Displacement 0.019120 0.001200 NO Predicted change in Energy=-8.842912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612547 1.297915 0.678947 2 6 0 -2.729605 0.657989 0.239566 3 6 0 -2.845443 -0.753121 0.249350 4 6 0 -1.849727 -1.562072 0.702274 5 6 0 0.066956 -0.988381 -0.268520 6 6 0 0.166114 0.360481 -0.274194 7 1 0 -1.494266 2.379961 0.557021 8 1 0 -0.967707 0.826576 1.427707 9 1 0 -3.536757 1.240807 -0.225960 10 1 0 -3.735387 -1.202733 -0.212977 11 1 0 -1.913172 -2.650102 0.591549 12 1 0 -1.140990 -1.191127 1.450647 13 1 0 0.924379 -1.555979 0.116856 14 1 0 -0.665588 -1.570745 -0.821492 15 1 0 1.075610 0.798541 0.157491 16 1 0 -0.448507 1.019103 -0.879243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360287 0.000000 3 C 2.431324 1.415890 0.000000 4 C 2.869899 2.432479 1.360512 0.000000 5 C 2.990916 3.284729 2.967425 2.223788 0.000000 6 C 2.225061 2.955952 3.253257 2.951832 1.352514 7 H 1.095300 2.142903 3.425864 3.960691 3.803244 8 H 1.094815 2.131756 2.722105 2.647612 2.691056 9 H 2.127134 1.099038 2.163235 3.400562 4.237669 10 H 3.399296 2.163025 1.099044 2.126623 3.808785 11 H 3.960411 3.425481 2.141207 1.095489 2.724324 12 H 2.648247 2.722066 2.130757 1.095431 2.110870 13 H 3.859619 4.274145 3.856643 2.835210 1.098115 14 H 3.373020 3.217649 2.562612 1.929799 1.086990 15 H 2.783430 3.808695 4.217908 3.798273 2.095700 16 H 1.964862 2.566232 3.187445 3.335727 2.160712 6 7 8 9 10 6 C 0.000000 7 H 2.743371 0.000000 8 H 2.097442 1.856977 0.000000 9 H 3.806383 2.466272 3.083215 0.000000 10 H 4.203462 4.295488 3.803943 2.451634 0.000000 11 H 3.759860 5.047595 3.698696 4.294593 2.462236 12 H 2.662908 3.698113 2.025259 3.803290 3.081992 13 H 2.097786 4.640605 3.312837 5.276483 4.684762 14 H 2.172762 4.265570 3.301109 4.062400 3.151093 15 H 1.097922 3.043810 2.406113 4.649361 5.223795 16 H 1.085185 2.237946 2.372478 3.164367 4.022940 11 12 13 14 15 11 H 0.000000 12 H 1.860893 0.000000 13 H 3.078008 2.485531 0.000000 14 H 2.172133 2.352176 1.846269 0.000000 15 H 4.584143 3.247205 2.359722 3.098983 0.000000 16 H 4.215630 3.285275 3.083517 2.599571 1.856448 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451699 -1.427757 0.406847 2 6 0 1.397926 -0.663440 -0.202132 3 6 0 1.343563 0.751402 -0.199104 4 6 0 0.344438 1.440123 0.416043 5 6 0 -1.621150 0.630179 -0.236409 6 6 0 -1.557257 -0.720824 -0.237546 7 1 0 0.446017 -2.517458 0.296388 8 1 0 -0.115345 -1.028879 1.254182 9 1 0 2.183166 -1.150412 -0.797230 10 1 0 2.086468 1.299314 -0.795578 11 1 0 0.258044 2.526627 0.305864 12 1 0 -0.184136 0.995177 1.266103 13 1 0 -2.466772 1.095131 0.287612 14 1 0 -1.063020 1.290014 -0.895694 15 1 0 -2.325659 -1.259950 0.331957 16 1 0 -0.974074 -1.307661 -0.939791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6202362 3.4690172 2.2033112 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3835947972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000369 -0.002182 0.001701 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.133067651404 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041891074 0.010257222 0.028177142 2 6 0.009701124 0.019208288 0.002071119 3 6 0.006204057 -0.020506612 0.002108045 4 6 -0.044070945 -0.002406023 0.029344110 5 6 0.035295227 0.023152779 -0.024089494 6 6 0.031412572 -0.030826257 -0.023353168 7 1 0.001658197 0.001601956 -0.001386708 8 1 0.003796497 0.001895008 0.006299137 9 1 -0.001284293 -0.000547051 -0.004173441 10 1 -0.001206008 0.000722591 -0.004200354 11 1 0.001222991 -0.002084970 -0.000587941 12 1 0.003417897 -0.002811122 0.005873630 13 1 -0.004691711 -0.005693128 0.008811021 14 1 0.002383058 -0.002531686 -0.016383655 15 1 -0.002990544 0.006781365 0.005387341 16 1 0.001042957 0.003787640 -0.013896785 ------------------------------------------------------------------- Cartesian Forces: Max 0.044070945 RMS 0.015882183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024466475 RMS 0.004911860 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00191 0.00918 0.01679 0.01901 0.02153 Eigenvalues --- 0.02187 0.02338 0.02376 0.03345 0.03734 Eigenvalues --- 0.04242 0.04416 0.04621 0.05489 0.06178 Eigenvalues --- 0.06470 0.07009 0.07204 0.08420 0.08991 Eigenvalues --- 0.09631 0.10695 0.10976 0.12678 0.15903 Eigenvalues --- 0.15920 0.16422 0.18838 0.31820 0.32578 Eigenvalues --- 0.34851 0.36378 0.36405 0.36418 0.36449 Eigenvalues --- 0.36826 0.36898 0.37494 0.39233 0.40075 Eigenvalues --- 0.41030 0.599891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 D45 1 0.35854 0.35291 -0.25940 -0.24936 -0.22774 D49 A37 A35 A31 A25 1 0.22335 -0.20695 -0.20399 0.17899 0.17372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03716 0.01211 -0.00924 -0.00191 2 R2 -0.17939 -0.25940 -0.00031 0.00918 3 R3 0.00248 -0.00195 0.01480 0.01679 4 R4 -0.00383 -0.00149 0.03100 0.01901 5 R5 0.17809 0.14019 -0.00416 0.02153 6 R6 -0.00295 -0.02124 0.00012 0.02187 7 R7 -0.00064 0.00167 -0.00140 0.02338 8 R8 0.03746 0.01005 0.00217 0.02376 9 R9 -0.00064 0.00180 0.00642 0.03345 10 R10 -0.16878 -0.24936 0.02409 0.03734 11 R11 0.00248 -0.00230 0.00333 0.04242 12 R12 -0.00494 -0.00221 -0.00200 0.04416 13 R13 0.18833 0.13943 -0.00316 0.04621 14 R14 0.04981 0.00914 0.01904 0.05489 15 R15 0.00257 0.00169 0.00226 0.06178 16 R16 -0.00121 -0.01485 0.00880 0.06470 17 R17 0.00258 0.00134 0.00324 0.07009 18 R18 -0.00019 -0.01514 -0.00041 0.07204 19 R19 0.40331 0.35854 -0.00058 0.08420 20 R20 0.40530 0.35291 0.00056 0.08991 21 A1 -0.00783 -0.02102 0.00248 0.09631 22 A2 -0.01744 -0.00775 0.00025 0.10695 23 A3 -0.00435 -0.01773 -0.00062 0.10976 24 A4 -0.01451 -0.02712 -0.00039 0.12678 25 A5 0.00493 -0.00709 -0.00021 0.15903 26 A6 0.12684 0.11227 -0.00085 0.15920 27 A7 -0.01493 0.00185 -0.00444 0.16422 28 A8 -0.01815 -0.03620 0.00047 0.18838 29 A9 0.00033 -0.01030 0.00091 0.31820 30 A10 -0.00049 -0.01582 0.00138 0.32578 31 A11 0.00027 0.02596 -0.00332 0.34851 32 A12 0.00063 -0.00956 0.00019 0.36378 33 A13 0.00021 0.02668 0.00009 0.36405 34 A14 -0.00076 -0.01732 0.00011 0.36418 35 A15 -0.01314 -0.02741 0.00411 0.36449 36 A16 -0.01794 -0.01086 0.00000 0.36826 37 A17 -0.00251 -0.01456 0.00432 0.36898 38 A18 -0.02767 -0.04008 -0.00024 0.37494 39 A19 0.01311 0.00320 0.00756 0.39233 40 A20 0.12250 0.10842 0.00643 0.40075 41 A21 -0.01640 0.00173 -0.00437 0.41030 42 A22 -0.00407 -0.02268 0.01535 0.59989 43 A23 0.01799 0.01959 0.000001000.00000 44 A24 -0.05583 -0.08742 0.000001000.00000 45 A25 0.16337 0.17372 0.000001000.00000 46 A26 -0.02074 -0.03261 0.000001000.00000 47 A27 -0.01979 0.01043 0.000001000.00000 48 A28 0.01068 0.00138 0.000001000.00000 49 A29 0.00932 0.00871 0.000001000.00000 50 A30 -0.04518 -0.07912 0.000001000.00000 51 A31 0.16325 0.17899 0.000001000.00000 52 A32 -0.01915 -0.03178 0.000001000.00000 53 A33 -0.01919 0.00146 0.000001000.00000 54 A34 0.00755 0.00827 0.000001000.00000 55 A35 -0.18652 -0.20399 0.000001000.00000 56 A36 -0.12517 -0.15049 0.000001000.00000 57 A37 -0.18491 -0.20695 0.000001000.00000 58 A38 -0.12487 -0.15400 0.000001000.00000 59 D1 -0.00643 0.01911 0.000001000.00000 60 D2 -0.00773 0.01950 0.000001000.00000 61 D3 -0.02091 -0.01714 0.000001000.00000 62 D4 -0.02221 -0.01675 0.000001000.00000 63 D5 -0.15043 -0.09830 0.000001000.00000 64 D6 -0.15173 -0.09791 0.000001000.00000 65 D7 0.01349 0.04445 0.000001000.00000 66 D8 0.01220 0.04483 0.000001000.00000 67 D9 0.00226 -0.02103 0.000001000.00000 68 D10 0.05667 0.07789 0.000001000.00000 69 D11 0.00073 0.00358 0.000001000.00000 70 D12 0.02627 0.00856 0.000001000.00000 71 D13 0.08067 0.10748 0.000001000.00000 72 D14 0.02473 0.03317 0.000001000.00000 73 D15 0.02344 -0.01366 0.000001000.00000 74 D16 0.07785 0.08526 0.000001000.00000 75 D17 0.02191 0.01095 0.000001000.00000 76 D18 0.00107 0.00890 0.000001000.00000 77 D19 0.02347 0.02593 0.000001000.00000 78 D20 -0.00081 -0.00266 0.000001000.00000 79 D21 -0.00168 0.00056 0.000001000.00000 80 D22 0.00042 -0.00533 0.000001000.00000 81 D23 -0.00045 -0.00211 0.000001000.00000 82 D24 0.01313 -0.01105 0.000001000.00000 83 D25 0.02117 0.01866 0.000001000.00000 84 D26 0.15003 0.09919 0.000001000.00000 85 D27 -0.00467 -0.03528 0.000001000.00000 86 D28 0.01406 -0.01185 0.000001000.00000 87 D29 0.02211 0.01787 0.000001000.00000 88 D30 0.15096 0.09840 0.000001000.00000 89 D31 -0.00374 -0.03608 0.000001000.00000 90 D32 -0.00457 0.02455 0.000001000.00000 91 D33 -0.06393 -0.07608 0.000001000.00000 92 D34 0.01772 0.01215 0.000001000.00000 93 D35 -0.02663 -0.00523 0.000001000.00000 94 D36 -0.08599 -0.10586 0.000001000.00000 95 D37 -0.00434 -0.01763 0.000001000.00000 96 D38 -0.03103 0.01074 0.000001000.00000 97 D39 -0.09040 -0.08989 0.000001000.00000 98 D40 -0.00874 -0.00166 0.000001000.00000 99 D41 0.01256 0.00210 0.000001000.00000 100 D42 -0.00816 -0.01576 0.000001000.00000 101 D43 0.00000 -0.00341 0.000001000.00000 102 D44 -0.07156 -0.13424 0.000001000.00000 103 D45 -0.20217 -0.22774 0.000001000.00000 104 D46 0.08025 0.13054 0.000001000.00000 105 D47 0.00869 -0.00029 0.000001000.00000 106 D48 -0.12193 -0.09379 0.000001000.00000 107 D49 0.21126 0.22335 0.000001000.00000 108 D50 0.13970 0.09252 0.000001000.00000 109 D51 0.00908 -0.00098 0.000001000.00000 110 D52 -0.14735 -0.14031 0.000001000.00000 111 D53 -0.15300 -0.14484 0.000001000.00000 112 D54 -0.01442 -0.04438 0.000001000.00000 113 D55 -0.02007 -0.04892 0.000001000.00000 114 D56 0.12239 0.12217 0.000001000.00000 115 D57 0.13514 0.13170 0.000001000.00000 116 D58 -0.01124 0.02347 0.000001000.00000 117 D59 0.00151 0.03300 0.000001000.00000 RFO step: Lambda0=8.333137668D-03 Lambda=-3.64395531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.01900491 RMS(Int)= 0.00043643 Iteration 2 RMS(Cart)= 0.00037380 RMS(Int)= 0.00027756 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57057 -0.00612 0.00000 -0.00752 -0.00749 2.56308 R2 4.20476 0.02387 0.00000 0.02375 0.02347 4.22822 R3 2.06982 0.00192 0.00000 0.00111 0.00111 2.07092 R4 2.06890 0.00115 0.00000 0.00207 0.00203 2.07093 R5 3.71305 0.01535 0.00000 0.11905 0.11925 3.83230 R6 2.67564 0.01647 0.00000 0.00760 0.00765 2.68329 R7 2.07688 0.00242 0.00000 0.00174 0.00174 2.07862 R8 2.57100 -0.00600 0.00000 -0.00682 -0.00680 2.56420 R9 2.07689 0.00245 0.00000 0.00180 0.00180 2.07869 R10 4.20235 0.02447 0.00000 0.02639 0.02604 4.22839 R11 2.07017 0.00206 0.00000 0.00109 0.00109 2.07127 R12 2.07007 0.00053 0.00000 0.00161 0.00153 2.07160 R13 3.64679 0.01643 0.00000 0.12225 0.12247 3.76926 R14 2.55588 -0.00424 0.00000 0.00178 0.00174 2.55762 R15 2.07514 0.00237 0.00000 0.00159 0.00159 2.07672 R16 2.05411 0.00656 0.00000 0.00343 0.00360 2.05771 R17 2.07477 0.00235 0.00000 0.00170 0.00170 2.07648 R18 2.05070 0.00685 0.00000 0.00438 0.00455 2.05526 R19 4.48333 0.00917 0.00000 0.14373 0.14377 4.62710 R20 4.44497 0.00911 0.00000 0.14121 0.14129 4.58625 A1 1.89640 -0.00275 0.00000 -0.01822 -0.01841 1.87799 A2 2.11468 0.00075 0.00000 0.00021 -0.00006 2.11463 A3 2.09677 0.00229 0.00000 0.00642 0.00667 2.10344 A4 1.73513 -0.00236 0.00000 -0.01838 -0.01824 1.71688 A5 1.85688 -0.00048 0.00000 -0.00994 -0.01012 1.84676 A6 1.20334 -0.00161 0.00000 0.02500 0.02518 1.22852 A7 2.02399 -0.00137 0.00000 -0.00356 -0.00356 2.02042 A8 1.55872 0.00016 0.00000 -0.01241 -0.01235 1.54637 A9 2.13388 0.00169 0.00000 0.00473 0.00473 2.13861 A10 2.08340 0.00091 0.00000 0.00181 0.00181 2.08520 A11 2.06162 -0.00266 0.00000 -0.00676 -0.00676 2.05486 A12 2.13532 0.00146 0.00000 0.00449 0.00449 2.13980 A13 2.06128 -0.00261 0.00000 -0.00678 -0.00679 2.05449 A14 2.08223 0.00110 0.00000 0.00206 0.00206 2.08429 A15 1.90930 -0.00296 0.00000 -0.02035 -0.02056 1.88874 A16 2.11123 0.00078 0.00000 0.00036 0.00013 2.11136 A17 2.09394 0.00245 0.00000 0.00743 0.00770 2.10163 A18 1.76083 -0.00269 0.00000 -0.02393 -0.02376 1.73706 A19 1.83591 -0.00018 0.00000 -0.00668 -0.00683 1.82908 A20 1.21668 -0.00182 0.00000 0.02158 0.02176 1.23843 A21 2.02957 -0.00154 0.00000 -0.00421 -0.00427 2.02529 A22 1.52204 0.00085 0.00000 -0.00573 -0.00569 1.51635 A23 1.89896 0.00063 0.00000 0.00225 0.00239 1.90135 A24 1.96756 -0.00381 0.00000 -0.05046 -0.05080 1.91676 A25 1.05068 -0.00236 0.00000 0.04833 0.04850 1.09917 A26 2.04847 0.00357 0.00000 0.00960 0.00905 2.05752 A27 2.19147 -0.00104 0.00000 -0.00572 -0.00644 2.18503 A28 2.01287 -0.00153 0.00000 -0.00364 -0.00234 2.01052 A29 1.93881 0.00053 0.00000 -0.00198 -0.00207 1.93675 A30 1.90251 -0.00320 0.00000 -0.04432 -0.04451 1.85800 A31 1.08195 -0.00275 0.00000 0.04791 0.04805 1.13000 A32 2.04541 0.00352 0.00000 0.00941 0.00895 2.05436 A33 2.17256 -0.00029 0.00000 -0.00339 -0.00385 2.16872 A34 2.03335 -0.00219 0.00000 -0.00596 -0.00502 2.02833 A35 1.58023 0.00386 0.00000 -0.04599 -0.04568 1.53454 A36 1.11334 0.00463 0.00000 -0.02818 -0.02837 1.08497 A37 1.55030 0.00401 0.00000 -0.04542 -0.04511 1.50519 A38 1.08438 0.00470 0.00000 -0.02708 -0.02722 1.05716 D1 0.86073 0.00081 0.00000 0.01843 0.01845 0.87918 D2 -2.17955 0.00167 0.00000 0.02137 0.02145 -2.15810 D3 3.01658 -0.00187 0.00000 -0.01280 -0.01287 3.00371 D4 -0.02370 -0.00101 0.00000 -0.00987 -0.00988 -0.03358 D5 -0.46519 0.00365 0.00000 -0.00286 -0.00282 -0.46801 D6 2.77771 0.00451 0.00000 0.00008 0.00018 2.77788 D7 1.35970 -0.00076 0.00000 0.01332 0.01306 1.37276 D8 -1.68058 0.00010 0.00000 0.01626 0.01605 -1.66453 D9 -0.75617 0.00003 0.00000 -0.01124 -0.01110 -0.76727 D10 -3.03566 -0.00248 0.00000 0.01342 0.01300 -3.02266 D11 1.31770 -0.00091 0.00000 -0.00727 -0.00692 1.31078 D12 -3.05931 0.00135 0.00000 0.00838 0.00837 -3.05094 D13 0.94439 -0.00117 0.00000 0.03304 0.03246 0.97685 D14 -0.98544 0.00040 0.00000 0.01235 0.01255 -0.97290 D15 1.26782 0.00294 0.00000 0.00526 0.00530 1.27312 D16 -1.01167 0.00043 0.00000 0.02991 0.02940 -0.98227 D17 -2.94150 0.00200 0.00000 0.00923 0.00948 -2.93202 D18 -1.94773 0.00076 0.00000 0.00309 0.00345 -1.94428 D19 2.21480 0.00017 0.00000 0.00681 0.00698 2.22178 D20 0.00361 0.00013 0.00000 -0.00087 -0.00086 0.00274 D21 -3.03694 0.00075 0.00000 0.00172 0.00177 -3.03517 D22 3.04510 -0.00052 0.00000 -0.00330 -0.00335 3.04175 D23 0.00455 0.00010 0.00000 -0.00072 -0.00071 0.00384 D24 -0.87910 -0.00069 0.00000 -0.01520 -0.01518 -0.89427 D25 -3.01462 0.00171 0.00000 0.01295 0.01304 -3.00159 D26 0.46851 -0.00379 0.00000 0.00150 0.00144 0.46995 D27 -1.38625 0.00125 0.00000 -0.00843 -0.00816 -1.39441 D28 2.16028 -0.00152 0.00000 -0.01830 -0.01834 2.14194 D29 0.02476 0.00088 0.00000 0.00984 0.00987 0.03463 D30 -2.77530 -0.00462 0.00000 -0.00160 -0.00173 -2.77702 D31 1.65313 0.00042 0.00000 -0.01153 -0.01132 1.64180 D32 0.75913 -0.00025 0.00000 0.01017 0.01008 0.76920 D33 3.06303 0.00200 0.00000 -0.01690 -0.01632 3.04671 D34 -1.35035 0.00137 0.00000 0.01518 0.01475 -1.33560 D35 3.05180 -0.00139 0.00000 -0.00778 -0.00775 3.04405 D36 -0.92748 0.00086 0.00000 -0.03484 -0.03415 -0.96163 D37 0.94232 0.00023 0.00000 -0.00276 -0.00308 0.93925 D38 -1.26120 -0.00324 0.00000 -0.00739 -0.00741 -1.26861 D39 1.04271 -0.00099 0.00000 -0.03445 -0.03381 1.00890 D40 2.91251 -0.00163 0.00000 -0.00238 -0.00274 2.90977 D41 1.92680 -0.00059 0.00000 0.00226 0.00187 1.92866 D42 -2.24438 0.00021 0.00000 0.00011 -0.00015 -2.24453 D43 0.00112 0.00010 0.00000 -0.00012 -0.00014 0.00098 D44 2.20361 -0.00093 0.00000 -0.05648 -0.05677 2.14684 D45 -1.21662 0.00320 0.00000 -0.05702 -0.05706 -1.27368 D46 -2.25888 0.00182 0.00000 0.06114 0.06146 -2.19741 D47 -0.05638 0.00079 0.00000 0.00478 0.00483 -0.05155 D48 2.80657 0.00492 0.00000 0.00424 0.00454 2.81111 D49 1.15826 -0.00247 0.00000 0.06044 0.06045 1.21871 D50 -2.92243 -0.00350 0.00000 0.00408 0.00382 -2.91861 D51 -0.05948 0.00063 0.00000 0.00354 0.00353 -0.05595 D52 -1.61794 0.00022 0.00000 -0.03939 -0.03912 -1.65705 D53 -1.72872 -0.00002 0.00000 -0.03951 -0.03949 -1.76821 D54 1.79426 -0.00470 0.00000 -0.04193 -0.04172 1.75254 D55 1.68347 -0.00495 0.00000 -0.04205 -0.04209 1.64138 D56 1.70021 -0.00090 0.00000 0.02881 0.02865 1.72886 D57 1.79719 -0.00039 0.00000 0.03255 0.03255 1.82974 D58 -1.71828 0.00403 0.00000 0.03049 0.03038 -1.68790 D59 -1.62130 0.00454 0.00000 0.03423 0.03428 -1.58702 Item Value Threshold Converged? Maximum Force 0.024466 0.000450 NO RMS Force 0.004912 0.000300 NO Maximum Displacement 0.097233 0.001800 NO RMS Displacement 0.019105 0.001200 NO Predicted change in Energy=-7.744056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613121 1.302310 0.694459 2 6 0 -2.719938 0.658490 0.247178 3 6 0 -2.836939 -0.756577 0.257960 4 6 0 -1.852045 -1.568109 0.719063 5 6 0 0.060844 -0.987217 -0.285990 6 6 0 0.161464 0.362455 -0.292373 7 1 0 -1.492343 2.383105 0.559332 8 1 0 -0.970590 0.842496 1.453864 9 1 0 -3.524975 1.235061 -0.231769 10 1 0 -3.724675 -1.200113 -0.216580 11 1 0 -1.913635 -2.655570 0.596600 12 1 0 -1.145283 -1.208297 1.475878 13 1 0 0.894903 -1.562840 0.139102 14 1 0 -0.650393 -1.566279 -0.872946 15 1 0 1.050175 0.810706 0.173115 16 1 0 -0.430086 1.017492 -0.927870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356321 0.000000 3 C 2.434599 1.419936 0.000000 4 C 2.880450 2.435909 1.356914 0.000000 5 C 3.000895 3.274960 2.957401 2.237568 0.000000 6 C 2.237480 2.946393 3.247387 2.967204 1.353433 7 H 1.095885 2.139796 3.428755 3.970767 3.806051 8 H 1.095888 2.133113 2.733218 2.669815 2.727416 9 H 2.125466 1.099959 2.163296 3.400079 4.218952 10 H 3.398642 2.163093 1.099995 2.125463 3.792136 11 H 3.970478 3.428587 2.138537 1.096066 2.731471 12 H 2.670699 2.733887 2.132856 1.096242 2.146578 13 H 3.848077 4.244180 3.819795 2.807509 1.098954 14 H 3.407698 3.238409 2.591437 1.994608 1.088893 15 H 2.758011 3.773912 4.192044 3.792058 2.102875 16 H 2.027966 2.598662 3.216590 3.379303 2.161453 6 7 8 9 10 6 C 0.000000 7 H 2.746544 0.000000 8 H 2.135727 1.856310 0.000000 9 H 3.788793 2.464840 3.085506 0.000000 10 H 4.189206 4.292411 3.814134 2.443396 0.000000 11 H 3.768924 5.056394 3.722996 4.291808 2.461602 12 H 2.702140 3.722724 2.058338 3.814314 3.085084 13 H 2.104962 4.630985 3.315767 5.244151 4.647428 14 H 2.171680 4.284616 3.364338 4.064706 3.164823 15 H 1.098824 3.014299 2.392660 4.612592 5.195618 16 H 1.087595 2.281460 2.448556 3.179659 4.034603 11 12 13 14 15 11 H 0.000000 12 H 1.859595 0.000000 13 H 3.048155 2.464758 0.000000 14 H 2.223038 2.426941 1.847212 0.000000 15 H 4.580238 3.254781 2.378863 3.104229 0.000000 16 H 4.244562 3.353155 3.090654 2.593728 1.856368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455926 -1.432850 0.417248 2 6 0 1.385875 -0.669426 -0.208841 3 6 0 1.336532 0.749650 -0.206049 4 6 0 0.357865 1.445919 0.425327 5 6 0 -1.618416 0.633908 -0.239248 6 6 0 -1.559950 -0.718261 -0.239963 7 1 0 0.440990 -2.521856 0.295562 8 1 0 -0.095262 -1.042404 1.280217 9 1 0 2.158057 -1.153573 -0.824670 10 1 0 2.070955 1.288269 -0.822897 11 1 0 0.269684 2.531628 0.303586 12 1 0 -0.160652 1.014873 1.289668 13 1 0 -2.428166 1.113096 0.328542 14 1 0 -1.091875 1.285192 -0.935144 15 1 0 -2.296336 -1.261782 0.368095 16 1 0 -1.014391 -1.307090 -0.973795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671756 3.4725028 2.2058370 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1956841288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000442 -0.002804 0.001404 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.125320768677 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034773799 0.010562464 0.027188180 2 6 0.005805660 0.013660406 0.000863305 3 6 0.003631620 -0.014759798 0.001061833 4 6 -0.037307996 -0.003714294 0.027932173 5 6 0.031635228 0.022161230 -0.022001032 6 6 0.028135522 -0.028993217 -0.021480639 7 1 0.001587272 0.001268033 -0.001188678 8 1 0.003731669 0.001338289 0.004348077 9 1 -0.000836132 -0.000669425 -0.003982799 10 1 -0.000705253 0.000754061 -0.003961270 11 1 0.001263914 -0.001663158 -0.000522681 12 1 0.003511763 -0.002177270 0.004005023 13 1 -0.005199133 -0.004500348 0.007838349 14 1 0.002229947 -0.001491109 -0.013631735 15 1 -0.003552936 0.005636415 0.004719682 16 1 0.000842656 0.002587722 -0.011187788 ------------------------------------------------------------------- Cartesian Forces: Max 0.037307996 RMS 0.013980153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021468127 RMS 0.004223350 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00176 0.00917 0.01692 0.01984 0.02188 Eigenvalues --- 0.02194 0.02345 0.02437 0.03496 0.03787 Eigenvalues --- 0.04258 0.04579 0.04813 0.05597 0.06240 Eigenvalues --- 0.06491 0.07006 0.07113 0.08223 0.08880 Eigenvalues --- 0.09435 0.10508 0.10772 0.12534 0.15897 Eigenvalues --- 0.15905 0.16378 0.18792 0.31830 0.32561 Eigenvalues --- 0.34757 0.36378 0.36405 0.36418 0.36449 Eigenvalues --- 0.36826 0.36896 0.37520 0.39438 0.40232 Eigenvalues --- 0.41066 0.599171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 R2 R10 D45 1 0.35733 0.35483 -0.24871 -0.23874 -0.23341 D49 A37 A35 A31 A25 1 0.22859 -0.20248 -0.20018 0.18142 0.17685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04146 0.02370 -0.00768 -0.00176 2 R2 -0.19777 -0.24871 -0.00017 0.00917 3 R3 0.00158 -0.00089 0.01341 0.01692 4 R4 -0.00502 -0.00070 0.02901 0.01984 5 R5 0.16539 0.15356 0.00186 0.02188 6 R6 -0.00798 -0.01971 -0.00391 0.02194 7 R7 -0.00194 0.00319 0.00012 0.02345 8 R8 0.04164 0.01853 -0.00263 0.02437 9 R9 -0.00195 0.00308 0.00684 0.03496 10 R10 -0.18848 -0.23874 0.01967 0.03787 11 R11 0.00156 -0.00148 0.00334 0.04258 12 R12 -0.00620 -0.00160 -0.00214 0.04579 13 R13 0.17624 0.15453 -0.00283 0.04813 14 R14 0.05542 -0.01372 0.01444 0.05597 15 R15 0.00153 0.00010 0.00265 0.06240 16 R16 -0.00231 -0.01501 0.00760 0.06491 17 R17 0.00154 -0.00029 0.00074 0.07006 18 R18 -0.00119 -0.01551 0.00203 0.07113 19 R19 0.39260 0.35733 -0.00051 0.08223 20 R20 0.39579 0.35483 0.00049 0.08880 21 A1 -0.00594 -0.02532 0.00180 0.09435 22 A2 -0.01956 -0.00559 -0.00010 0.10508 23 A3 -0.00412 -0.01628 -0.00048 0.10772 24 A4 -0.01083 -0.02626 -0.00034 0.12534 25 A5 0.00577 -0.00889 -0.00032 0.15897 26 A6 0.13013 0.11130 -0.00068 0.15905 27 A7 -0.01388 0.00093 -0.00333 0.16378 28 A8 -0.01660 -0.03536 0.00039 0.18792 29 A9 -0.00092 -0.01158 -0.00057 0.31830 30 A10 -0.00079 -0.01501 -0.00088 0.32561 31 A11 0.00203 0.02616 -0.00565 0.34757 32 A12 -0.00073 -0.01115 0.00010 0.36378 33 A13 0.00201 0.02760 0.00032 0.36405 34 A14 -0.00099 -0.01691 0.00007 0.36418 35 A15 -0.01104 -0.03146 0.00301 0.36449 36 A16 -0.01980 -0.00938 0.00003 0.36826 37 A17 -0.00218 -0.01305 0.00355 0.36896 38 A18 -0.02326 -0.03845 -0.00067 0.37520 39 A19 0.01367 0.00195 0.00602 0.39438 40 A20 0.12586 0.10824 0.00473 0.40232 41 A21 -0.01548 0.00113 -0.00193 0.41066 42 A22 -0.00326 -0.02190 0.01059 0.59917 43 A23 0.01852 0.02265 0.000001000.00000 44 A24 -0.05186 -0.09033 0.000001000.00000 45 A25 0.16583 0.17685 0.000001000.00000 46 A26 -0.02216 -0.03611 0.000001000.00000 47 A27 -0.02415 0.01257 0.000001000.00000 48 A28 0.01460 0.00160 0.000001000.00000 49 A29 0.00904 0.01104 0.000001000.00000 50 A30 -0.04029 -0.08145 0.000001000.00000 51 A31 0.16502 0.18142 0.000001000.00000 52 A32 -0.02042 -0.03475 0.000001000.00000 53 A33 -0.02270 0.00232 0.000001000.00000 54 A34 0.01036 0.00923 0.000001000.00000 55 A35 -0.18626 -0.20018 0.000001000.00000 56 A36 -0.12784 -0.14866 0.000001000.00000 57 A37 -0.18394 -0.20248 0.000001000.00000 58 A38 -0.12665 -0.15176 0.000001000.00000 59 D1 -0.00756 0.02012 0.000001000.00000 60 D2 -0.01135 0.02361 0.000001000.00000 61 D3 -0.01954 -0.01935 0.000001000.00000 62 D4 -0.02334 -0.01586 0.000001000.00000 63 D5 -0.15670 -0.09423 0.000001000.00000 64 D6 -0.16050 -0.09074 0.000001000.00000 65 D7 0.01035 0.03965 0.000001000.00000 66 D8 0.00655 0.04314 0.000001000.00000 67 D9 0.00217 -0.02272 0.000001000.00000 68 D10 0.05161 0.07389 0.000001000.00000 69 D11 0.00289 0.00824 0.000001000.00000 70 D12 0.02631 0.00651 0.000001000.00000 71 D13 0.07575 0.10311 0.000001000.00000 72 D14 0.02702 0.03747 0.000001000.00000 73 D15 0.02192 -0.01472 0.000001000.00000 74 D16 0.07136 0.08189 0.000001000.00000 75 D17 0.02264 0.01624 0.000001000.00000 76 D18 0.00270 0.01623 0.000001000.00000 77 D19 0.02578 0.02906 0.000001000.00000 78 D20 -0.00082 -0.00280 0.000001000.00000 79 D21 -0.00408 0.00326 0.000001000.00000 80 D22 0.00275 -0.00853 0.000001000.00000 81 D23 -0.00050 -0.00247 0.000001000.00000 82 D24 0.01413 -0.01201 0.000001000.00000 83 D25 0.01977 0.02037 0.000001000.00000 84 D26 0.15619 0.09613 0.000001000.00000 85 D27 -0.00195 -0.03061 0.000001000.00000 86 D28 0.01760 -0.01562 0.000001000.00000 87 D29 0.02325 0.01675 0.000001000.00000 88 D30 0.15966 0.09251 0.000001000.00000 89 D31 0.00153 -0.03423 0.000001000.00000 90 D32 -0.00425 0.02836 0.000001000.00000 91 D33 -0.05834 -0.06999 0.000001000.00000 92 D34 0.01408 0.00585 0.000001000.00000 93 D35 -0.02645 -0.00155 0.000001000.00000 94 D36 -0.08054 -0.09990 0.000001000.00000 95 D37 -0.00812 -0.02405 0.000001000.00000 96 D38 -0.02882 0.01440 0.000001000.00000 97 D39 -0.08291 -0.08395 0.000001000.00000 98 D40 -0.01049 -0.00810 0.000001000.00000 99 D41 0.00974 -0.00669 0.000001000.00000 100 D42 -0.01174 -0.02119 0.000001000.00000 101 D43 0.00002 -0.00412 0.000001000.00000 102 D44 -0.06406 -0.13475 0.000001000.00000 103 D45 -0.20316 -0.23341 0.000001000.00000 104 D46 0.07328 0.13018 0.000001000.00000 105 D47 0.00921 -0.00045 0.000001000.00000 106 D48 -0.12989 -0.09911 0.000001000.00000 107 D49 0.21272 0.22859 0.000001000.00000 108 D50 0.14865 0.09796 0.000001000.00000 109 D51 0.00954 -0.00070 0.000001000.00000 110 D52 -0.14512 -0.14126 0.000001000.00000 111 D53 -0.15250 -0.14930 0.000001000.00000 112 D54 -0.00406 -0.03986 0.000001000.00000 113 D55 -0.01144 -0.04790 0.000001000.00000 114 D56 0.12121 0.12460 0.000001000.00000 115 D57 0.13508 0.13715 0.000001000.00000 116 D58 -0.02038 0.02090 0.000001000.00000 117 D59 -0.00652 0.03346 0.000001000.00000 RFO step: Lambda0=6.844189413D-03 Lambda=-3.10677082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.01885890 RMS(Int)= 0.00041679 Iteration 2 RMS(Cart)= 0.00036487 RMS(Int)= 0.00026233 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56308 -0.00267 0.00000 0.00010 0.00011 2.56318 R2 4.22822 0.02102 0.00000 0.02580 0.02562 4.25385 R3 2.07092 0.00157 0.00000 0.00134 0.00134 2.07227 R4 2.07093 0.00092 0.00000 0.00195 0.00192 2.07285 R5 3.83230 0.01357 0.00000 0.12175 0.12186 3.95416 R6 2.68329 0.01201 0.00000 0.00633 0.00634 2.68963 R7 2.07862 0.00200 0.00000 0.00212 0.00212 2.08075 R8 2.56420 -0.00310 0.00000 -0.00099 -0.00098 2.56322 R9 2.07869 0.00197 0.00000 0.00204 0.00204 2.08073 R10 4.22839 0.02147 0.00000 0.02802 0.02779 4.25618 R11 2.07127 0.00164 0.00000 0.00117 0.00117 2.07243 R12 2.07160 0.00045 0.00000 0.00151 0.00146 2.07305 R13 3.76926 0.01451 0.00000 0.12564 0.12577 3.89503 R14 2.55762 -0.00656 0.00000 -0.01015 -0.01017 2.54745 R15 2.07672 0.00144 0.00000 0.00020 0.00020 2.07693 R16 2.05771 0.00474 0.00000 0.00197 0.00212 2.05983 R17 2.07648 0.00143 0.00000 0.00031 0.00031 2.07679 R18 2.05526 0.00490 0.00000 0.00274 0.00289 2.05815 R19 4.62710 0.00745 0.00000 0.14029 0.14031 4.76741 R20 4.58625 0.00743 0.00000 0.13910 0.13915 4.72540 A1 1.87799 -0.00247 0.00000 -0.01970 -0.01987 1.85812 A2 2.11463 0.00061 0.00000 0.00081 0.00050 2.11513 A3 2.10344 0.00211 0.00000 0.00688 0.00710 2.11054 A4 1.71688 -0.00212 0.00000 -0.01868 -0.01854 1.69834 A5 1.84676 -0.00054 0.00000 -0.01079 -0.01097 1.83579 A6 1.22852 -0.00168 0.00000 0.02291 0.02310 1.25162 A7 2.02042 -0.00114 0.00000 -0.00348 -0.00348 2.01694 A8 1.54637 0.00018 0.00000 -0.01216 -0.01211 1.53427 A9 2.13861 0.00110 0.00000 0.00343 0.00340 2.14201 A10 2.08520 0.00104 0.00000 0.00245 0.00246 2.08767 A11 2.05486 -0.00220 0.00000 -0.00621 -0.00620 2.04866 A12 2.13980 0.00097 0.00000 0.00307 0.00304 2.14284 A13 2.05449 -0.00216 0.00000 -0.00587 -0.00587 2.04863 A14 2.08429 0.00113 0.00000 0.00246 0.00248 2.08676 A15 1.88874 -0.00256 0.00000 -0.02151 -0.02170 1.86703 A16 2.11136 0.00060 0.00000 0.00072 0.00046 2.11182 A17 2.10163 0.00225 0.00000 0.00771 0.00794 2.10957 A18 1.73706 -0.00234 0.00000 -0.02371 -0.02353 1.71353 A19 1.82908 -0.00032 0.00000 -0.00744 -0.00759 1.82150 A20 1.23843 -0.00191 0.00000 0.01975 0.01995 1.25838 A21 2.02529 -0.00126 0.00000 -0.00389 -0.00395 2.02134 A22 1.51635 0.00072 0.00000 -0.00573 -0.00569 1.51066 A23 1.90135 0.00076 0.00000 0.00381 0.00390 1.90525 A24 1.91676 -0.00342 0.00000 -0.05147 -0.05178 1.86498 A25 1.09917 -0.00215 0.00000 0.04916 0.04931 1.14848 A26 2.05752 0.00285 0.00000 0.00714 0.00664 2.06416 A27 2.18503 -0.00064 0.00000 -0.00455 -0.00527 2.17976 A28 2.01052 -0.00127 0.00000 -0.00253 -0.00129 2.00924 A29 1.93675 0.00061 0.00000 -0.00088 -0.00098 1.93576 A30 1.85800 -0.00287 0.00000 -0.04497 -0.04515 1.81285 A31 1.13000 -0.00250 0.00000 0.04828 0.04841 1.17841 A32 2.05436 0.00286 0.00000 0.00727 0.00682 2.06118 A33 2.16872 -0.00004 0.00000 -0.00273 -0.00318 2.16553 A34 2.02833 -0.00186 0.00000 -0.00462 -0.00370 2.02463 A35 1.53454 0.00362 0.00000 -0.04509 -0.04480 1.48975 A36 1.08497 0.00411 0.00000 -0.02876 -0.02890 1.05607 A37 1.50519 0.00380 0.00000 -0.04403 -0.04373 1.46146 A38 1.05716 0.00424 0.00000 -0.02723 -0.02735 1.02981 D1 0.87918 0.00078 0.00000 0.01878 0.01879 0.89797 D2 -2.15810 0.00162 0.00000 0.02296 0.02303 -2.13508 D3 3.00371 -0.00176 0.00000 -0.01345 -0.01352 2.99019 D4 -0.03358 -0.00093 0.00000 -0.00926 -0.00928 -0.04286 D5 -0.46801 0.00368 0.00000 0.00100 0.00104 -0.46697 D6 2.77788 0.00451 0.00000 0.00518 0.00528 2.78316 D7 1.37276 -0.00077 0.00000 0.01226 0.01204 1.38480 D8 -1.66453 0.00006 0.00000 0.01645 0.01628 -1.64825 D9 -0.76727 -0.00025 0.00000 -0.01213 -0.01201 -0.77928 D10 -3.02266 -0.00221 0.00000 0.01230 0.01191 -3.01074 D11 1.31078 -0.00093 0.00000 -0.00639 -0.00602 1.30476 D12 -3.05094 0.00097 0.00000 0.00682 0.00675 -3.04419 D13 0.97685 -0.00100 0.00000 0.03124 0.03068 1.00753 D14 -0.97290 0.00028 0.00000 0.01256 0.01274 -0.96015 D15 1.27312 0.00231 0.00000 0.00398 0.00399 1.27711 D16 -0.98227 0.00035 0.00000 0.02841 0.02791 -0.95436 D17 -2.93202 0.00163 0.00000 0.00972 0.00998 -2.92204 D18 -1.94428 0.00057 0.00000 0.00460 0.00492 -1.93936 D19 2.22178 0.00006 0.00000 0.00683 0.00702 2.22881 D20 0.00274 0.00009 0.00000 -0.00100 -0.00099 0.00175 D21 -3.03517 0.00070 0.00000 0.00271 0.00275 -3.03242 D22 3.04175 -0.00055 0.00000 -0.00463 -0.00467 3.03708 D23 0.00384 0.00006 0.00000 -0.00093 -0.00093 0.00291 D24 -0.89427 -0.00067 0.00000 -0.01552 -0.01549 -0.90976 D25 -3.00159 0.00162 0.00000 0.01346 0.01354 -2.98805 D26 0.46995 -0.00380 0.00000 -0.00200 -0.00206 0.46789 D27 -1.39441 0.00116 0.00000 -0.00755 -0.00732 -1.40173 D28 2.14194 -0.00148 0.00000 -0.01975 -0.01979 2.12215 D29 0.03463 0.00081 0.00000 0.00922 0.00925 0.04387 D30 -2.77702 -0.00461 0.00000 -0.00624 -0.00636 -2.78338 D31 1.64180 0.00035 0.00000 -0.01179 -0.01162 1.63019 D32 0.76920 0.00010 0.00000 0.01190 0.01184 0.78104 D33 3.04671 0.00181 0.00000 -0.01492 -0.01440 3.03232 D34 -1.33560 0.00133 0.00000 0.01373 0.01328 -1.32232 D35 3.04405 -0.00097 0.00000 -0.00557 -0.00548 3.03857 D36 -0.96163 0.00073 0.00000 -0.03238 -0.03172 -0.99334 D37 0.93925 0.00025 0.00000 -0.00373 -0.00404 0.93521 D38 -1.26861 -0.00251 0.00000 -0.00498 -0.00495 -1.27356 D39 1.00890 -0.00080 0.00000 -0.03180 -0.03119 0.97771 D40 2.90977 -0.00128 0.00000 -0.00315 -0.00351 2.90626 D41 1.92866 -0.00035 0.00000 0.00051 0.00015 1.92882 D42 -2.24453 0.00029 0.00000 -0.00057 -0.00084 -2.24536 D43 0.00098 0.00013 0.00000 -0.00031 -0.00032 0.00066 D44 2.14684 -0.00102 0.00000 -0.05745 -0.05770 2.08914 D45 -1.27368 0.00284 0.00000 -0.05840 -0.05845 -1.33213 D46 -2.19741 0.00189 0.00000 0.06203 0.06230 -2.13511 D47 -0.05155 0.00074 0.00000 0.00489 0.00492 -0.04663 D48 2.81111 0.00460 0.00000 0.00394 0.00417 2.81529 D49 1.21871 -0.00211 0.00000 0.06197 0.06200 1.28071 D50 -2.91861 -0.00326 0.00000 0.00482 0.00462 -2.91400 D51 -0.05595 0.00060 0.00000 0.00387 0.00387 -0.05208 D52 -1.65705 0.00015 0.00000 -0.03965 -0.03944 -1.69650 D53 -1.76821 0.00001 0.00000 -0.04029 -0.04035 -1.80856 D54 1.75254 -0.00433 0.00000 -0.04107 -0.04088 1.71167 D55 1.64138 -0.00446 0.00000 -0.04171 -0.04178 1.59960 D56 1.72886 -0.00075 0.00000 0.02955 0.02944 1.75830 D57 1.82974 -0.00040 0.00000 0.03359 0.03365 1.86338 D58 -1.68790 0.00374 0.00000 0.03034 0.03023 -1.65766 D59 -1.58702 0.00409 0.00000 0.03437 0.03444 -1.55258 Item Value Threshold Converged? Maximum Force 0.021468 0.000450 NO RMS Force 0.004223 0.000300 NO Maximum Displacement 0.095393 0.001800 NO RMS Displacement 0.018966 0.001200 NO Predicted change in Energy=-6.749871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612894 1.306760 0.711694 2 6 0 -2.713001 0.658584 0.254101 3 6 0 -2.831006 -0.759760 0.265938 4 6 0 -1.853933 -1.573969 0.737319 5 6 0 0.053771 -0.982712 -0.303748 6 6 0 0.155832 0.361453 -0.310647 7 1 0 -1.487096 2.386025 0.563758 8 1 0 -0.971819 0.856364 1.479393 9 1 0 -3.514622 1.229290 -0.239945 10 1 0 -3.715173 -1.198371 -0.222151 11 1 0 -1.911183 -2.660971 0.603663 12 1 0 -1.148223 -1.223007 1.500364 13 1 0 0.863203 -1.563804 0.160029 14 1 0 -0.633238 -1.559035 -0.923425 15 1 0 1.022785 0.817265 0.187756 16 1 0 -0.410041 1.013000 -0.975077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356378 0.000000 3 C 2.439877 1.423293 0.000000 4 C 2.890910 2.440449 1.356396 0.000000 5 C 3.008418 3.264977 2.948930 2.252274 0.000000 6 C 2.251039 2.938951 3.242032 2.980478 1.348052 7 H 1.096596 2.140744 3.433767 3.980735 3.804632 8 H 1.096903 2.138264 2.746071 2.689854 2.759279 9 H 2.127954 1.101083 2.163231 3.401646 4.198863 10 H 3.401077 2.163202 1.101073 2.127409 3.775990 11 H 3.980395 3.432863 2.138864 1.096684 2.738795 12 H 2.690287 2.746286 2.137794 1.097013 2.181135 13 H 3.830865 4.211543 3.782180 2.777804 1.099062 14 H 3.441820 3.260340 2.623664 2.061163 1.090014 15 H 2.731468 3.739743 4.164711 3.780942 2.102494 16 H 2.092450 2.634409 3.247132 3.421920 2.156078 6 7 8 9 10 6 C 0.000000 7 H 2.750034 0.000000 8 H 2.172734 1.855738 0.000000 9 H 3.772317 2.468773 3.092094 0.000000 10 H 4.174394 4.293003 3.826640 2.435996 0.000000 11 H 3.774065 5.064940 3.744456 4.291483 2.464862 12 H 2.736939 3.743952 2.086945 3.826523 3.091423 13 H 2.104406 4.613898 3.311379 5.208331 4.608810 14 H 2.164810 4.301661 3.423788 4.067466 3.181224 15 H 1.098989 2.983603 2.376614 4.576107 5.165177 16 H 1.089125 2.326641 2.522806 3.197753 4.047339 11 12 13 14 15 11 H 0.000000 12 H 1.858473 0.000000 13 H 3.016257 2.440999 0.000000 14 H 2.275831 2.500576 1.847493 0.000000 15 H 4.569384 3.255599 2.386571 3.102247 0.000000 16 H 4.271290 3.416497 3.090233 2.582218 1.855663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456819 -1.438962 0.429054 2 6 0 1.374421 -0.677028 -0.216875 3 6 0 1.332540 0.745646 -0.214066 4 6 0 0.373380 1.450735 0.436065 5 6 0 -1.614260 0.637206 -0.242314 6 6 0 -1.564234 -0.709917 -0.242526 7 1 0 0.428038 -2.527193 0.296966 8 1 0 -0.078985 -1.054227 1.305461 9 1 0 2.130731 -1.160092 -0.854863 10 1 0 2.057198 1.274792 -0.852216 11 1 0 0.282686 2.535656 0.304017 12 1 0 -0.136398 1.031916 1.312510 13 1 0 -2.384918 1.129358 0.367449 14 1 0 -1.121753 1.279544 -0.972361 15 1 0 -2.268257 -1.254103 0.402447 16 1 0 -1.060333 -1.301732 -1.005437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5193503 3.4717202 2.2088405 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0195060487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000377 -0.002849 0.002267 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.118583778620 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031898946 0.008818013 0.024220354 2 6 0.006035742 0.010947735 0.001292271 3 6 0.003953713 -0.011648164 0.001327286 4 6 -0.033571319 -0.003014942 0.024975824 5 6 0.027965680 0.013972290 -0.020045764 6 6 0.025839359 -0.020096333 -0.019786226 7 1 0.001233205 0.000709373 -0.000971452 8 1 0.003271798 0.000831602 0.002589488 9 1 -0.000062612 -0.000770683 -0.003495942 10 1 0.000009712 0.000752189 -0.003492920 11 1 0.001102977 -0.001096433 -0.000410562 12 1 0.003247375 -0.001562931 0.002354931 13 1 -0.005183738 -0.004241027 0.007124613 14 1 0.001455090 -0.001194327 -0.011172279 15 1 -0.003508345 0.005326380 0.004328703 16 1 0.000110309 0.002267259 -0.008838326 ------------------------------------------------------------------- Cartesian Forces: Max 0.033571319 RMS 0.012101546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018367327 RMS 0.003632282 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00914 0.01663 0.01905 0.02188 Eigenvalues --- 0.02223 0.02345 0.02511 0.03636 0.03832 Eigenvalues --- 0.04286 0.04732 0.05009 0.05702 0.06275 Eigenvalues --- 0.06498 0.06807 0.07185 0.08073 0.08775 Eigenvalues --- 0.09242 0.10328 0.10568 0.12414 0.15889 Eigenvalues --- 0.15894 0.16341 0.18746 0.31852 0.32560 Eigenvalues --- 0.34742 0.36378 0.36406 0.36418 0.36448 Eigenvalues --- 0.36826 0.36899 0.37536 0.39615 0.40353 Eigenvalues --- 0.41106 0.598371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 D45 D49 R2 1 0.36546 0.36535 -0.23356 0.22904 -0.22705 R10 A37 A35 A31 A25 1 -0.21783 -0.19658 -0.19540 0.18250 0.17918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04563 0.00962 -0.00575 0.00039 2 R2 -0.21728 -0.22705 -0.00020 0.00914 3 R3 0.00070 -0.00186 0.01967 0.01663 4 R4 -0.00602 -0.00144 0.02366 0.01905 5 R5 0.14904 0.17293 -0.00287 0.02188 6 R6 -0.01307 -0.01929 -0.00119 0.02223 7 R7 -0.00326 0.00193 0.00047 0.02345 8 R8 0.04576 0.00759 -0.00175 0.02511 9 R9 -0.00326 0.00207 0.00669 0.03636 10 R10 -0.20921 -0.21783 0.01474 0.03832 11 R11 0.00069 -0.00209 0.00300 0.04286 12 R12 -0.00723 -0.00212 -0.00244 0.04732 13 R13 0.16034 0.17609 -0.00238 0.05009 14 R14 0.06185 0.01264 0.01069 0.05702 15 R15 0.00060 0.00266 -0.00281 0.06275 16 R16 -0.00312 -0.01208 0.00553 0.06498 17 R17 0.00061 0.00217 0.00007 0.06807 18 R18 -0.00196 -0.01261 0.00125 0.07185 19 R19 0.37943 0.36546 -0.00040 0.08073 20 R20 0.38376 0.36535 0.00043 0.08775 21 A1 -0.00339 -0.02939 0.00117 0.09242 22 A2 -0.02147 -0.00686 -0.00029 0.10328 23 A3 -0.00399 -0.01574 -0.00035 0.10568 24 A4 -0.00660 -0.02382 0.00029 0.12414 25 A5 0.00693 -0.00934 -0.00016 0.15889 26 A6 0.13348 0.11326 -0.00023 0.15894 27 A7 -0.01265 0.00350 -0.00260 0.16341 28 A8 -0.01470 -0.03533 0.00025 0.18746 29 A9 -0.00224 -0.00824 0.00035 0.31852 30 A10 -0.00117 -0.01880 0.00079 0.32560 31 A11 0.00397 0.02676 -0.00054 0.34742 32 A12 -0.00216 -0.00744 0.00010 0.36378 33 A13 0.00398 0.02744 -0.00015 0.36406 34 A14 -0.00129 -0.02029 0.00007 0.36418 35 A15 -0.00826 -0.03608 0.00227 0.36448 36 A16 -0.02147 -0.01013 -0.00001 0.36826 37 A17 -0.00202 -0.01226 0.00222 0.36899 38 A18 -0.01814 -0.03542 -0.00005 0.37536 39 A19 0.01448 0.00203 0.00374 0.39615 40 A20 0.12939 0.11045 0.00330 0.40353 41 A21 -0.01438 0.00291 -0.00172 0.41106 42 A22 -0.00223 -0.02198 0.00814 0.59837 43 A23 0.01894 0.01806 0.000001000.00000 44 A24 -0.04616 -0.09945 0.000001000.00000 45 A25 0.16748 0.17918 0.000001000.00000 46 A26 -0.02370 -0.03230 0.000001000.00000 47 A27 -0.02860 0.01455 0.000001000.00000 48 A28 0.01842 -0.00205 0.000001000.00000 49 A29 0.00885 0.00594 0.000001000.00000 50 A30 -0.03395 -0.08946 0.000001000.00000 51 A31 0.16607 0.18250 0.000001000.00000 52 A32 -0.02191 -0.03101 0.000001000.00000 53 A33 -0.02635 0.00458 0.000001000.00000 54 A34 0.01325 0.00550 0.000001000.00000 55 A35 -0.18542 -0.19540 0.000001000.00000 56 A36 -0.13000 -0.14421 0.000001000.00000 57 A37 -0.18257 -0.19658 0.000001000.00000 58 A38 -0.12810 -0.14635 0.000001000.00000 59 D1 -0.00936 0.02797 0.000001000.00000 60 D2 -0.01572 0.02944 0.000001000.00000 61 D3 -0.01769 -0.01493 0.000001000.00000 62 D4 -0.02404 -0.01346 0.000001000.00000 63 D5 -0.16417 -0.08662 0.000001000.00000 64 D6 -0.17052 -0.08515 0.000001000.00000 65 D7 0.00687 0.04226 0.000001000.00000 66 D8 0.00051 0.04373 0.000001000.00000 67 D9 0.00245 -0.02487 0.000001000.00000 68 D10 0.04699 0.07017 0.000001000.00000 69 D11 0.00522 0.01611 0.000001000.00000 70 D12 0.02607 0.00668 0.000001000.00000 71 D13 0.07061 0.10172 0.000001000.00000 72 D14 0.02884 0.04766 0.000001000.00000 73 D15 0.02025 -0.01715 0.000001000.00000 74 D16 0.06479 0.07789 0.000001000.00000 75 D17 0.02302 0.02383 0.000001000.00000 76 D18 0.00408 0.02594 0.000001000.00000 77 D19 0.02785 0.03821 0.000001000.00000 78 D20 -0.00078 -0.00309 0.000001000.00000 79 D21 -0.00643 0.00114 0.000001000.00000 80 D22 0.00516 -0.00714 0.000001000.00000 81 D23 -0.00050 -0.00291 0.000001000.00000 82 D24 0.01570 -0.01942 0.000001000.00000 83 D25 0.01788 0.01568 0.000001000.00000 84 D26 0.16359 0.08883 0.000001000.00000 85 D27 0.00102 -0.03310 0.000001000.00000 86 D28 0.02179 -0.02091 0.000001000.00000 87 D29 0.02396 0.01419 0.000001000.00000 88 D30 0.16968 0.08734 0.000001000.00000 89 D31 0.00710 -0.03459 0.000001000.00000 90 D32 -0.00427 0.03062 0.000001000.00000 91 D33 -0.05322 -0.06660 0.000001000.00000 92 D34 0.01013 -0.00457 0.000001000.00000 93 D35 -0.02600 -0.00125 0.000001000.00000 94 D36 -0.07495 -0.09847 0.000001000.00000 95 D37 -0.01160 -0.03644 0.000001000.00000 96 D38 -0.02645 0.01696 0.000001000.00000 97 D39 -0.07540 -0.08026 0.000001000.00000 98 D40 -0.01206 -0.01822 0.000001000.00000 99 D41 0.00710 -0.01892 0.000001000.00000 100 D42 -0.01517 -0.03261 0.000001000.00000 101 D43 0.00001 -0.00466 0.000001000.00000 102 D44 -0.05495 -0.14407 0.000001000.00000 103 D45 -0.20337 -0.23356 0.000001000.00000 104 D46 0.06447 0.13962 0.000001000.00000 105 D47 0.00951 0.00021 0.000001000.00000 106 D48 -0.13891 -0.08928 0.000001000.00000 107 D49 0.21323 0.22904 0.000001000.00000 108 D50 0.15827 0.08963 0.000001000.00000 109 D51 0.00986 0.00014 0.000001000.00000 110 D52 -0.14275 -0.13345 0.000001000.00000 111 D53 -0.15186 -0.14638 0.000001000.00000 112 D54 0.00749 -0.04217 0.000001000.00000 113 D55 -0.00162 -0.05510 0.000001000.00000 114 D56 0.12002 0.11736 0.000001000.00000 115 D57 0.13497 0.13368 0.000001000.00000 116 D58 -0.03055 0.02424 0.000001000.00000 117 D59 -0.01560 0.04057 0.000001000.00000 RFO step: Lambda0=5.952942619D-03 Lambda=-2.74156044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.01945296 RMS(Int)= 0.00041582 Iteration 2 RMS(Cart)= 0.00035871 RMS(Int)= 0.00025796 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56318 -0.00407 0.00000 -0.00620 -0.00623 2.55695 R2 4.25385 0.01814 0.00000 0.02106 0.02099 4.27483 R3 2.07227 0.00097 0.00000 0.00035 0.00035 2.07261 R4 2.07285 0.00037 0.00000 0.00086 0.00086 2.07371 R5 3.95416 0.01195 0.00000 0.12031 0.12037 4.07453 R6 2.68963 0.00897 0.00000 0.00367 0.00361 2.69325 R7 2.08075 0.00121 0.00000 0.00095 0.00095 2.08170 R8 2.56322 -0.00383 0.00000 -0.00559 -0.00562 2.55760 R9 2.08073 0.00124 0.00000 0.00102 0.00102 2.08174 R10 4.25618 0.01837 0.00000 0.02271 0.02259 4.27877 R11 2.07243 0.00108 0.00000 0.00036 0.00036 2.07280 R12 2.07305 0.00005 0.00000 0.00064 0.00062 2.07368 R13 3.89503 0.01279 0.00000 0.12474 0.12481 4.01985 R14 2.54745 -0.00088 0.00000 0.00604 0.00610 2.55355 R15 2.07693 0.00143 0.00000 0.00131 0.00131 2.07823 R16 2.05983 0.00351 0.00000 0.00180 0.00199 2.06182 R17 2.07679 0.00140 0.00000 0.00134 0.00134 2.07813 R18 2.05815 0.00364 0.00000 0.00241 0.00260 2.06075 R19 4.76741 0.00608 0.00000 0.14024 0.14020 4.90761 R20 4.72540 0.00614 0.00000 0.14009 0.14007 4.86547 A1 1.85812 -0.00204 0.00000 -0.01972 -0.01987 1.83825 A2 2.11513 0.00051 0.00000 -0.00054 -0.00083 2.11431 A3 2.11054 0.00174 0.00000 0.00538 0.00558 2.11612 A4 1.69834 -0.00169 0.00000 -0.01700 -0.01686 1.68148 A5 1.83579 -0.00061 0.00000 -0.01006 -0.01029 1.82550 A6 1.25162 -0.00164 0.00000 0.02424 0.02445 1.27606 A7 2.01694 -0.00089 0.00000 -0.00148 -0.00146 2.01548 A8 1.53427 0.00005 0.00000 -0.01231 -0.01227 1.52200 A9 2.14201 0.00155 0.00000 0.00415 0.00409 2.14609 A10 2.08767 0.00043 0.00000 -0.00042 -0.00039 2.08727 A11 2.04866 -0.00201 0.00000 -0.00395 -0.00392 2.04474 A12 2.14284 0.00141 0.00000 0.00403 0.00396 2.14680 A13 2.04863 -0.00200 0.00000 -0.00400 -0.00398 2.04465 A14 2.08676 0.00056 0.00000 -0.00024 -0.00021 2.08655 A15 1.86703 -0.00214 0.00000 -0.02176 -0.02192 1.84511 A16 2.11182 0.00060 0.00000 -0.00034 -0.00059 2.11123 A17 2.10957 0.00179 0.00000 0.00614 0.00636 2.11593 A18 1.71353 -0.00188 0.00000 -0.02166 -0.02147 1.69206 A19 1.82150 -0.00045 0.00000 -0.00658 -0.00677 1.81473 A20 1.25838 -0.00185 0.00000 0.02136 0.02157 1.27996 A21 2.02134 -0.00101 0.00000 -0.00218 -0.00222 2.01912 A22 1.51066 0.00048 0.00000 -0.00626 -0.00623 1.50443 A23 1.90525 -0.00001 0.00000 0.00170 0.00173 1.90698 A24 1.86498 -0.00304 0.00000 -0.05315 -0.05343 1.81155 A25 1.14848 -0.00175 0.00000 0.05100 0.05113 1.19961 A26 2.06416 0.00309 0.00000 0.00682 0.00624 2.07040 A27 2.17976 -0.00096 0.00000 -0.00305 -0.00367 2.17609 A28 2.00924 -0.00118 0.00000 -0.00312 -0.00192 2.00732 A29 1.93576 -0.00013 0.00000 -0.00324 -0.00337 1.93240 A30 1.81285 -0.00251 0.00000 -0.04639 -0.04655 1.76630 A31 1.17841 -0.00213 0.00000 0.04965 0.04977 1.22818 A32 2.06118 0.00304 0.00000 0.00691 0.00637 2.06755 A33 2.16553 -0.00034 0.00000 -0.00147 -0.00183 2.16370 A34 2.02463 -0.00171 0.00000 -0.00489 -0.00398 2.02065 A35 1.48975 0.00305 0.00000 -0.04646 -0.04612 1.44363 A36 1.05607 0.00343 0.00000 -0.03039 -0.03047 1.02560 A37 1.46146 0.00330 0.00000 -0.04488 -0.04456 1.41689 A38 1.02981 0.00366 0.00000 -0.02848 -0.02855 1.00126 D1 0.89797 0.00105 0.00000 0.02109 0.02115 0.91913 D2 -2.13508 0.00153 0.00000 0.02376 0.02386 -2.11122 D3 2.99019 -0.00120 0.00000 -0.01005 -0.01007 2.98011 D4 -0.04286 -0.00071 0.00000 -0.00737 -0.00737 -0.05023 D5 -0.46697 0.00380 0.00000 0.00242 0.00244 -0.46454 D6 2.78316 0.00428 0.00000 0.00509 0.00514 2.78831 D7 1.38480 -0.00030 0.00000 0.01492 0.01471 1.39951 D8 -1.64825 0.00019 0.00000 0.01759 0.01742 -1.63083 D9 -0.77928 0.00009 0.00000 -0.01229 -0.01214 -0.79142 D10 -3.01074 -0.00189 0.00000 0.01252 0.01211 -2.99864 D11 1.30476 -0.00069 0.00000 -0.00286 -0.00253 1.30223 D12 -3.04419 0.00106 0.00000 0.00632 0.00630 -3.03790 D13 1.00753 -0.00091 0.00000 0.03113 0.03055 1.03808 D14 -0.96015 0.00028 0.00000 0.01574 0.01592 -0.94424 D15 1.27711 0.00212 0.00000 0.00161 0.00163 1.27874 D16 -0.95436 0.00014 0.00000 0.02642 0.02588 -0.92848 D17 -2.92204 0.00134 0.00000 0.01103 0.01125 -2.91079 D18 -1.93936 0.00051 0.00000 0.00743 0.00772 -1.93164 D19 2.22881 0.00004 0.00000 0.01014 0.01033 2.23914 D20 0.00175 0.00004 0.00000 -0.00117 -0.00117 0.00059 D21 -3.03242 0.00036 0.00000 0.00126 0.00129 -3.03113 D22 3.03708 -0.00029 0.00000 -0.00359 -0.00362 3.03347 D23 0.00291 0.00002 0.00000 -0.00117 -0.00116 0.00175 D24 -0.90976 -0.00094 0.00000 -0.01770 -0.01773 -0.92750 D25 -2.98805 0.00109 0.00000 0.01008 0.01012 -2.97792 D26 0.46789 -0.00396 0.00000 -0.00324 -0.00328 0.46461 D27 -1.40173 0.00061 0.00000 -0.01039 -0.01018 -1.41192 D28 2.12215 -0.00142 0.00000 -0.02039 -0.02046 2.10170 D29 0.04387 0.00061 0.00000 0.00739 0.00739 0.05127 D30 -2.78338 -0.00443 0.00000 -0.00593 -0.00600 -2.78938 D31 1.63019 0.00013 0.00000 -0.01308 -0.01291 1.61727 D32 0.78104 -0.00029 0.00000 0.01216 0.01209 0.79314 D33 3.03232 0.00147 0.00000 -0.01495 -0.01441 3.01791 D34 -1.32232 0.00101 0.00000 0.00900 0.00857 -1.31375 D35 3.03857 -0.00109 0.00000 -0.00488 -0.00482 3.03375 D36 -0.99334 0.00067 0.00000 -0.03199 -0.03132 -1.02466 D37 0.93521 0.00021 0.00000 -0.00804 -0.00834 0.92686 D38 -1.27356 -0.00232 0.00000 -0.00257 -0.00253 -1.27610 D39 0.97771 -0.00055 0.00000 -0.02968 -0.02904 0.94868 D40 2.90626 -0.00102 0.00000 -0.00573 -0.00606 2.90020 D41 1.92882 -0.00034 0.00000 -0.00333 -0.00367 1.92515 D42 -2.24536 0.00030 0.00000 -0.00484 -0.00511 -2.25047 D43 0.00066 0.00009 0.00000 -0.00060 -0.00063 0.00003 D44 2.08914 -0.00116 0.00000 -0.06105 -0.06128 2.02785 D45 -1.33213 0.00286 0.00000 -0.05933 -0.05941 -1.39154 D46 -2.13511 0.00191 0.00000 0.06521 0.06545 -2.06966 D47 -0.04663 0.00066 0.00000 0.00476 0.00479 -0.04184 D48 2.81529 0.00468 0.00000 0.00648 0.00666 2.82195 D49 1.28071 -0.00222 0.00000 0.06265 0.06272 1.34343 D50 -2.91400 -0.00346 0.00000 0.00220 0.00206 -2.91194 D51 -0.05208 0.00055 0.00000 0.00393 0.00393 -0.04815 D52 -1.69650 0.00080 0.00000 -0.03622 -0.03616 -1.73265 D53 -1.80856 0.00075 0.00000 -0.03832 -0.03850 -1.84706 D54 1.71167 -0.00381 0.00000 -0.04010 -0.03996 1.67171 D55 1.59960 -0.00386 0.00000 -0.04220 -0.04230 1.55731 D56 1.75830 -0.00136 0.00000 0.02669 0.02671 1.78501 D57 1.86338 -0.00113 0.00000 0.03150 0.03168 1.89506 D58 -1.65766 0.00327 0.00000 0.03009 0.03004 -1.62762 D59 -1.55258 0.00350 0.00000 0.03490 0.03501 -1.51757 Item Value Threshold Converged? Maximum Force 0.018367 0.000450 NO RMS Force 0.003632 0.000300 NO Maximum Displacement 0.094758 0.001800 NO RMS Displacement 0.019547 0.001200 NO Predicted change in Energy=-5.432668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612886 1.309723 0.728392 2 6 0 -2.702552 0.657900 0.260863 3 6 0 -2.821441 -0.762278 0.273768 4 6 0 -1.855172 -1.578584 0.755142 5 6 0 0.044635 -0.982363 -0.322815 6 6 0 0.148882 0.364868 -0.330250 7 1 0 -1.485127 2.387407 0.569648 8 1 0 -0.974535 0.867868 1.503934 9 1 0 -3.498942 1.224496 -0.247299 10 1 0 -3.700881 -1.197670 -0.226795 11 1 0 -1.911086 -2.664684 0.612323 12 1 0 -1.151476 -1.235560 1.524109 13 1 0 0.826962 -1.568567 0.180959 14 1 0 -0.615760 -1.557539 -0.973569 15 1 0 0.991893 0.828235 0.202624 16 1 0 -0.389148 1.013857 -1.022011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353081 0.000000 3 C 2.441409 1.425204 0.000000 4 C 2.898574 2.442176 1.353422 0.000000 5 C 3.017627 3.252412 2.935769 2.264229 0.000000 6 C 2.262144 2.926766 3.233900 2.995215 1.351279 7 H 1.096779 2.137444 3.434210 3.987534 3.806838 8 H 1.097357 2.139008 2.753497 2.705797 2.792682 9 H 2.125193 1.101588 2.162820 3.400607 4.175269 10 H 3.399872 2.162779 1.101610 2.125074 3.752928 11 H 3.987268 3.433585 2.136004 1.096876 2.743999 12 H 2.706387 2.754418 2.139189 1.097343 2.214931 13 H 3.812754 4.173848 3.737587 2.742923 1.099754 14 H 3.480247 3.284310 2.655808 2.127211 1.091068 15 H 2.700581 3.698829 4.132349 3.768797 2.109894 16 H 2.156149 2.669140 3.278680 3.468176 2.159152 6 7 8 9 10 6 C 0.000000 7 H 2.751448 0.000000 8 H 2.208915 1.855423 0.000000 9 H 3.748661 2.464795 3.092997 0.000000 10 H 4.156068 4.289134 3.833384 2.430657 0.000000 11 H 3.782869 5.070196 3.761784 4.287885 2.461628 12 H 2.773256 3.761411 2.110953 3.834104 3.092986 13 H 2.111705 4.598539 3.306338 5.167016 4.561270 14 H 2.166607 4.324340 3.485590 4.071846 3.194549 15 H 1.099697 2.949806 2.358351 4.530680 5.129408 16 H 1.090503 2.370905 2.596996 3.211754 4.060886 11 12 13 14 15 11 H 0.000000 12 H 1.857621 0.000000 13 H 2.980680 2.414366 0.000000 14 H 2.327809 2.574696 1.847837 0.000000 15 H 4.560222 3.255704 2.402568 3.108038 0.000000 16 H 4.303371 3.481917 3.097575 2.581816 1.855118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460129 -1.443162 0.440030 2 6 0 1.360034 -0.683183 -0.225877 3 6 0 1.324703 0.741580 -0.223211 4 6 0 0.388856 1.454530 0.445852 5 6 0 -1.609357 0.643678 -0.244365 6 6 0 -1.566581 -0.706924 -0.243855 7 1 0 0.421177 -2.530179 0.299309 8 1 0 -0.057967 -1.063484 1.329757 9 1 0 2.098033 -1.166569 -0.885569 10 1 0 2.036671 1.263311 -0.882334 11 1 0 0.297812 2.538513 0.305034 12 1 0 -0.109254 1.046840 1.334581 13 1 0 -2.336631 1.148020 0.408450 14 1 0 -1.155426 1.278898 -1.006515 15 1 0 -2.233687 -1.252140 0.439550 16 1 0 -1.107430 -1.302329 -1.033709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4709038 3.4795413 2.2148587 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8853104894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000434 -0.003459 0.001913 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113193399610 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025834399 0.009115010 0.022787529 2 6 0.002786428 0.007643319 0.000210544 3 6 0.001598976 -0.008184595 0.000380825 4 6 -0.027786108 -0.004103332 0.023231909 5 6 0.025725848 0.016499538 -0.017874327 6 6 0.023290826 -0.022051921 -0.017721062 7 1 0.001222399 0.000697885 -0.000697129 8 1 0.003293134 0.000412946 0.001430953 9 1 0.000018280 -0.000848244 -0.003388784 10 1 0.000141141 0.000798033 -0.003359145 11 1 0.001114827 -0.001013251 -0.000241001 12 1 0.003323861 -0.001101075 0.001245134 13 1 -0.005389122 -0.003199200 0.006060615 14 1 0.000829780 -0.000418784 -0.008925472 15 1 -0.003807145 0.004299321 0.003592164 16 1 -0.000528727 0.001454350 -0.006732751 ------------------------------------------------------------------- Cartesian Forces: Max 0.027786108 RMS 0.010836477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016261330 RMS 0.003168676 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00010 0.00911 0.01685 0.01992 0.02195 Eigenvalues --- 0.02246 0.02346 0.02591 0.03754 0.03905 Eigenvalues --- 0.04341 0.04849 0.05212 0.05841 0.06259 Eigenvalues --- 0.06546 0.06647 0.07266 0.07966 0.08668 Eigenvalues --- 0.09046 0.10166 0.10372 0.12308 0.15879 Eigenvalues --- 0.15885 0.16304 0.18699 0.31855 0.32555 Eigenvalues --- 0.34721 0.36378 0.36407 0.36418 0.36448 Eigenvalues --- 0.36826 0.36898 0.37549 0.39737 0.40428 Eigenvalues --- 0.41150 0.597661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 D45 D49 R2 1 0.36431 0.36169 -0.23921 0.23401 -0.21874 R10 A37 A35 R13 A31 1 -0.21054 -0.19183 -0.19120 0.18376 0.18374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05026 0.02380 -0.00532 -0.00010 2 R2 -0.23742 -0.21874 -0.00005 0.00911 3 R3 -0.00009 -0.00055 0.01535 0.01685 4 R4 -0.00669 -0.00021 0.02236 0.01992 5 R5 0.12924 0.17980 -0.00560 0.02195 6 R6 -0.01817 -0.01853 -0.00075 0.02246 7 R7 -0.00450 0.00334 0.00089 0.02346 8 R8 0.05022 0.01921 -0.00156 0.02591 9 R9 -0.00451 0.00326 0.00555 0.03754 10 R10 -0.23047 -0.21054 0.01202 0.03905 11 R11 -0.00010 -0.00097 0.00284 0.04341 12 R12 -0.00787 -0.00099 -0.00231 0.04849 13 R13 0.14082 0.18376 -0.00192 0.05212 14 R14 0.06764 -0.02154 0.00810 0.05841 15 R15 -0.00035 0.00009 0.00262 0.06259 16 R16 -0.00354 -0.01262 0.00479 0.06546 17 R17 -0.00034 -0.00038 -0.00037 0.06647 18 R18 -0.00238 -0.01336 0.00075 0.07266 19 R19 0.36312 0.36169 -0.00031 0.07966 20 R20 0.36844 0.36431 0.00039 0.08668 21 A1 -0.00010 -0.03272 0.00074 0.09046 22 A2 -0.02322 -0.00473 -0.00048 0.10166 23 A3 -0.00424 -0.01466 -0.00028 0.10372 24 A4 -0.00190 -0.02379 0.00023 0.12308 25 A5 0.00832 -0.01129 -0.00042 0.15879 26 A6 0.13683 0.11277 -0.00007 0.15885 27 A7 -0.01167 0.00237 -0.00186 0.16304 28 A8 -0.01238 -0.03342 0.00020 0.18699 29 A9 -0.00368 -0.01165 -0.00116 0.31855 30 A10 -0.00143 -0.01521 -0.00196 0.32555 31 A11 0.00589 0.02615 -0.00492 0.34721 32 A12 -0.00373 -0.01107 0.00003 0.36378 33 A13 0.00596 0.02740 0.00030 0.36407 34 A14 -0.00147 -0.01706 0.00005 0.36418 35 A15 -0.00473 -0.03904 0.00166 0.36448 36 A16 -0.02298 -0.00851 0.00002 0.36826 37 A17 -0.00221 -0.01132 0.00212 0.36898 38 A18 -0.01246 -0.03497 -0.00053 0.37549 39 A19 0.01545 0.00027 0.00361 0.39737 40 A20 0.13302 0.11085 0.00257 0.40428 41 A21 -0.01354 0.00217 -0.00029 0.41150 42 A22 -0.00091 -0.02019 0.00507 0.59766 43 A23 0.01926 0.02176 0.000001000.00000 44 A24 -0.03851 -0.10230 0.000001000.00000 45 A25 0.16806 0.18106 0.000001000.00000 46 A26 -0.02536 -0.03608 0.000001000.00000 47 A27 -0.03284 0.01475 0.000001000.00000 48 A28 0.02229 0.00030 0.000001000.00000 49 A29 0.00882 0.00918 0.000001000.00000 50 A30 -0.02597 -0.09166 0.000001000.00000 51 A31 0.16616 0.18374 0.000001000.00000 52 A32 -0.02358 -0.03452 0.000001000.00000 53 A33 -0.02986 0.00422 0.000001000.00000 54 A34 0.01632 0.00820 0.000001000.00000 55 A35 -0.18365 -0.19120 0.000001000.00000 56 A36 -0.13121 -0.14259 0.000001000.00000 57 A37 -0.18045 -0.19183 0.000001000.00000 58 A38 -0.12877 -0.14417 0.000001000.00000 59 D1 -0.01189 0.02794 0.000001000.00000 60 D2 -0.02077 0.03409 0.000001000.00000 61 D3 -0.01561 -0.01725 0.000001000.00000 62 D4 -0.02449 -0.01111 0.000001000.00000 63 D5 -0.17275 -0.08433 0.000001000.00000 64 D6 -0.18162 -0.07819 0.000001000.00000 65 D7 0.00279 0.03695 0.000001000.00000 66 D8 -0.00609 0.04309 0.000001000.00000 67 D9 0.00303 -0.02711 0.000001000.00000 68 D10 0.04251 0.06571 0.000001000.00000 69 D11 0.00726 0.01814 0.000001000.00000 70 D12 0.02572 0.00288 0.000001000.00000 71 D13 0.06519 0.09570 0.000001000.00000 72 D14 0.02994 0.04813 0.000001000.00000 73 D15 0.01863 -0.01963 0.000001000.00000 74 D16 0.05810 0.07319 0.000001000.00000 75 D17 0.02285 0.02562 0.000001000.00000 76 D18 0.00481 0.02998 0.000001000.00000 77 D19 0.02943 0.03833 0.000001000.00000 78 D20 -0.00066 -0.00339 0.000001000.00000 79 D21 -0.00868 0.00522 0.000001000.00000 80 D22 0.00760 -0.01180 0.000001000.00000 81 D23 -0.00043 -0.00318 0.000001000.00000 82 D24 0.01790 -0.01947 0.000001000.00000 83 D25 0.01577 0.01765 0.000001000.00000 84 D26 0.17216 0.08757 0.000001000.00000 85 D27 0.00450 -0.02799 0.000001000.00000 86 D28 0.02655 -0.02560 0.000001000.00000 87 D29 0.02442 0.01152 0.000001000.00000 88 D30 0.18081 0.08143 0.000001000.00000 89 D31 0.01315 -0.03412 0.000001000.00000 90 D32 -0.00458 0.03552 0.000001000.00000 91 D33 -0.04827 -0.05974 0.000001000.00000 92 D34 0.00639 -0.00691 0.000001000.00000 93 D35 -0.02546 0.00461 0.000001000.00000 94 D36 -0.06914 -0.09066 0.000001000.00000 95 D37 -0.01448 -0.03783 0.000001000.00000 96 D38 -0.02409 0.02269 0.000001000.00000 97 D39 -0.06777 -0.07257 0.000001000.00000 98 D40 -0.01311 -0.01974 0.000001000.00000 99 D41 0.00505 -0.02309 0.000001000.00000 100 D42 -0.01814 -0.03356 0.000001000.00000 101 D43 0.00001 -0.00571 0.000001000.00000 102 D44 -0.04377 -0.14406 0.000001000.00000 103 D45 -0.20263 -0.23921 0.000001000.00000 104 D46 0.05340 0.13825 0.000001000.00000 105 D47 0.00962 -0.00010 0.000001000.00000 106 D48 -0.14924 -0.09525 0.000001000.00000 107 D49 0.21268 0.23401 0.000001000.00000 108 D50 0.16890 0.09565 0.000001000.00000 109 D51 0.01004 0.00051 0.000001000.00000 110 D52 -0.14043 -0.13844 0.000001000.00000 111 D53 -0.15113 -0.15275 0.000001000.00000 112 D54 0.02000 -0.04058 0.000001000.00000 113 D55 0.00931 -0.05488 0.000001000.00000 114 D56 0.11901 0.12276 0.000001000.00000 115 D57 0.13493 0.14064 0.000001000.00000 116 D58 -0.04153 0.02375 0.000001000.00000 117 D59 -0.02561 0.04163 0.000001000.00000 RFO step: Lambda0=5.271980447D-03 Lambda=-2.28605669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.01947787 RMS(Int)= 0.00040971 Iteration 2 RMS(Cart)= 0.00036214 RMS(Int)= 0.00025236 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55695 -0.00091 0.00000 0.00205 0.00201 2.55896 R2 4.27483 0.01614 0.00000 0.02307 0.02307 4.29790 R3 2.07261 0.00093 0.00000 0.00090 0.00090 2.07352 R4 2.07371 0.00043 0.00000 0.00122 0.00122 2.07492 R5 4.07453 0.01023 0.00000 0.12172 0.12171 4.19624 R6 2.69325 0.00643 0.00000 0.00316 0.00309 2.69633 R7 2.08170 0.00111 0.00000 0.00150 0.00150 2.08320 R8 2.55760 -0.00116 0.00000 0.00125 0.00121 2.55881 R9 2.08174 0.00110 0.00000 0.00144 0.00144 2.08318 R10 4.27877 0.01626 0.00000 0.02401 0.02399 4.30276 R11 2.07280 0.00098 0.00000 0.00079 0.00079 2.07359 R12 2.07368 0.00018 0.00000 0.00101 0.00101 2.07468 R13 4.01985 0.01094 0.00000 0.12648 0.12649 4.14633 R14 2.55355 -0.00567 0.00000 -0.01216 -0.01209 2.54145 R15 2.07823 0.00065 0.00000 -0.00034 -0.00034 2.07789 R16 2.06182 0.00256 0.00000 0.00087 0.00105 2.06287 R17 2.07813 0.00063 0.00000 -0.00029 -0.00029 2.07783 R18 2.06075 0.00261 0.00000 0.00135 0.00152 2.06227 R19 4.90761 0.00474 0.00000 0.13776 0.13772 5.04534 R20 4.86547 0.00482 0.00000 0.13873 0.13869 5.00416 A1 1.83825 -0.00186 0.00000 -0.02103 -0.02118 1.81708 A2 2.11431 0.00034 0.00000 0.00012 -0.00019 2.11411 A3 2.11612 0.00163 0.00000 0.00576 0.00595 2.12208 A4 1.68148 -0.00164 0.00000 -0.01792 -0.01781 1.66367 A5 1.82550 -0.00051 0.00000 -0.01087 -0.01107 1.81442 A6 1.27606 -0.00169 0.00000 0.02286 0.02307 1.29913 A7 2.01548 -0.00073 0.00000 -0.00183 -0.00181 2.01367 A8 1.52200 0.00017 0.00000 -0.01150 -0.01146 1.51054 A9 2.14609 0.00078 0.00000 0.00207 0.00199 2.14809 A10 2.08727 0.00083 0.00000 0.00166 0.00169 2.08897 A11 2.04474 -0.00166 0.00000 -0.00416 -0.00413 2.04061 A12 2.14680 0.00071 0.00000 0.00186 0.00177 2.14858 A13 2.04465 -0.00165 0.00000 -0.00394 -0.00391 2.04074 A14 2.08655 0.00089 0.00000 0.00165 0.00169 2.08824 A15 1.84511 -0.00187 0.00000 -0.02278 -0.02294 1.82217 A16 2.11123 0.00038 0.00000 0.00014 -0.00013 2.11111 A17 2.11593 0.00168 0.00000 0.00632 0.00652 2.12245 A18 1.69206 -0.00175 0.00000 -0.02232 -0.02214 1.66992 A19 1.81473 -0.00040 0.00000 -0.00740 -0.00757 1.80716 A20 1.27996 -0.00189 0.00000 0.02031 0.02053 1.30049 A21 2.01912 -0.00081 0.00000 -0.00229 -0.00233 2.01679 A22 1.50443 0.00050 0.00000 -0.00559 -0.00557 1.49886 A23 1.90698 0.00045 0.00000 0.00381 0.00380 1.91078 A24 1.81155 -0.00269 0.00000 -0.05461 -0.05487 1.75668 A25 1.19961 -0.00179 0.00000 0.05148 0.05160 1.25122 A26 2.07040 0.00224 0.00000 0.00457 0.00406 2.07446 A27 2.17609 -0.00050 0.00000 -0.00306 -0.00375 2.17234 A28 2.00732 -0.00091 0.00000 -0.00118 0.00001 2.00733 A29 1.93240 0.00032 0.00000 -0.00147 -0.00161 1.93079 A30 1.76630 -0.00222 0.00000 -0.04742 -0.04758 1.71872 A31 1.22818 -0.00214 0.00000 0.04971 0.04982 1.27800 A32 2.06755 0.00225 0.00000 0.00483 0.00433 2.07187 A33 2.16370 0.00000 0.00000 -0.00164 -0.00206 2.16164 A34 2.02065 -0.00137 0.00000 -0.00289 -0.00198 2.01867 A35 1.44363 0.00298 0.00000 -0.04549 -0.04518 1.39845 A36 1.02560 0.00314 0.00000 -0.03081 -0.03088 0.99473 A37 1.41689 0.00323 0.00000 -0.04349 -0.04321 1.37369 A38 1.00126 0.00338 0.00000 -0.02848 -0.02854 0.97272 D1 0.91913 0.00077 0.00000 0.02074 0.02078 0.93990 D2 -2.11122 0.00139 0.00000 0.02569 0.02577 -2.08545 D3 2.98011 -0.00124 0.00000 -0.01109 -0.01115 2.96897 D4 -0.05023 -0.00063 0.00000 -0.00615 -0.00615 -0.05639 D5 -0.46454 0.00355 0.00000 0.00469 0.00471 -0.45983 D6 2.78831 0.00417 0.00000 0.00964 0.00970 2.79801 D7 1.39951 -0.00049 0.00000 0.01325 0.01306 1.41257 D8 -1.63083 0.00012 0.00000 0.01819 0.01805 -1.61278 D9 -0.79142 -0.00028 0.00000 -0.01329 -0.01318 -0.80460 D10 -2.99864 -0.00175 0.00000 0.01098 0.01060 -2.98804 D11 1.30223 -0.00083 0.00000 -0.00330 -0.00294 1.29929 D12 -3.03790 0.00064 0.00000 0.00429 0.00420 -3.03370 D13 1.03808 -0.00084 0.00000 0.02855 0.02798 1.06605 D14 -0.94424 0.00008 0.00000 0.01427 0.01444 -0.92980 D15 1.27874 0.00156 0.00000 0.00027 0.00025 1.27898 D16 -0.92848 0.00009 0.00000 0.02454 0.02403 -0.90445 D17 -2.91079 0.00100 0.00000 0.01025 0.01049 -2.90031 D18 -1.93164 0.00026 0.00000 0.00758 0.00785 -1.92378 D19 2.23914 -0.00008 0.00000 0.00879 0.00900 2.24813 D20 0.00059 0.00002 0.00000 -0.00132 -0.00131 -0.00073 D21 -3.03113 0.00047 0.00000 0.00317 0.00321 -3.02792 D22 3.03347 -0.00043 0.00000 -0.00582 -0.00584 3.02762 D23 0.00175 0.00001 0.00000 -0.00132 -0.00132 0.00043 D24 -0.92750 -0.00068 0.00000 -0.01739 -0.01739 -0.94489 D25 -2.97792 0.00115 0.00000 0.01107 0.01112 -2.96681 D26 0.46461 -0.00368 0.00000 -0.00513 -0.00515 0.45946 D27 -1.41192 0.00073 0.00000 -0.00885 -0.00867 -1.42059 D28 2.10170 -0.00129 0.00000 -0.02232 -0.02237 2.07932 D29 0.05127 0.00054 0.00000 0.00613 0.00614 0.05741 D30 -2.78938 -0.00429 0.00000 -0.01006 -0.01013 -2.79951 D31 1.61727 0.00012 0.00000 -0.01379 -0.01364 1.60363 D32 0.79314 0.00014 0.00000 0.01421 0.01420 0.80733 D33 3.01791 0.00142 0.00000 -0.01239 -0.01190 3.00601 D34 -1.31375 0.00111 0.00000 0.00946 0.00900 -1.30474 D35 3.03375 -0.00064 0.00000 -0.00204 -0.00191 3.03184 D36 -1.02466 0.00064 0.00000 -0.02865 -0.02800 -1.05266 D37 0.92686 0.00033 0.00000 -0.00680 -0.00710 0.91976 D38 -1.27610 -0.00168 0.00000 0.00007 0.00017 -1.27593 D39 0.94868 -0.00040 0.00000 -0.02653 -0.02593 0.92275 D40 2.90020 -0.00071 0.00000 -0.00468 -0.00503 2.89518 D41 1.92515 -0.00006 0.00000 -0.00325 -0.00357 1.92158 D42 -2.25047 0.00039 0.00000 -0.00357 -0.00386 -2.25433 D43 0.00003 0.00010 0.00000 -0.00094 -0.00097 -0.00093 D44 2.02785 -0.00105 0.00000 -0.06182 -0.06201 1.96584 D45 -1.39154 0.00255 0.00000 -0.06095 -0.06103 -1.45257 D46 -2.06966 0.00176 0.00000 0.06567 0.06586 -2.00380 D47 -0.04184 0.00061 0.00000 0.00479 0.00481 -0.03703 D48 2.82195 0.00421 0.00000 0.00566 0.00580 2.82774 D49 1.34343 -0.00192 0.00000 0.06427 0.06433 1.40776 D50 -2.91194 -0.00308 0.00000 0.00339 0.00328 -2.90866 D51 -0.04815 0.00052 0.00000 0.00426 0.00426 -0.04388 D52 -1.73265 0.00044 0.00000 -0.03843 -0.03838 -1.77103 D53 -1.84706 0.00050 0.00000 -0.04024 -0.04045 -1.88751 D54 1.67171 -0.00357 0.00000 -0.04060 -0.04045 1.63126 D55 1.55731 -0.00351 0.00000 -0.04241 -0.04252 1.51478 D56 1.78501 -0.00092 0.00000 0.02898 0.02900 1.81401 D57 1.89506 -0.00083 0.00000 0.03355 0.03375 1.92881 D58 -1.62762 0.00311 0.00000 0.03095 0.03087 -1.59675 D59 -1.51757 0.00320 0.00000 0.03551 0.03562 -1.48195 Item Value Threshold Converged? Maximum Force 0.016261 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.093135 0.001800 NO RMS Displacement 0.019592 0.001200 NO Predicted change in Energy=-4.612547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611649 1.312341 0.746724 2 6 0 -2.695175 0.657084 0.266813 3 6 0 -2.814799 -0.764662 0.280876 4 6 0 -1.855271 -1.582706 0.774428 5 6 0 0.034523 -0.977057 -0.341925 6 6 0 0.140655 0.363606 -0.349641 7 1 0 -1.478472 2.388275 0.577601 8 1 0 -0.975821 0.876702 1.528740 9 1 0 -3.485165 1.219227 -0.257746 10 1 0 -3.688196 -1.197257 -0.234166 11 1 0 -1.906380 -2.668305 0.623024 12 1 0 -1.153290 -1.244973 1.548050 13 1 0 0.788378 -1.565979 0.200231 14 1 0 -0.597089 -1.550684 -1.022854 15 1 0 0.958724 0.831951 0.216407 16 1 0 -0.367609 1.009550 -1.067540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354143 0.000000 3 C 2.445102 1.426839 0.000000 4 C 2.905412 2.445357 1.354062 0.000000 5 C 3.022645 3.239171 2.924317 2.276923 0.000000 6 C 2.274353 2.916860 3.225717 3.005892 1.344880 7 H 1.097257 2.138686 3.437270 3.993672 3.802650 8 H 1.098002 2.144032 2.762804 2.718660 2.820746 9 H 2.127837 1.102385 2.162249 3.401877 4.149573 10 H 3.401804 2.162325 1.102374 2.127310 3.730782 11 H 3.993458 3.436174 2.136854 1.097296 2.749281 12 H 2.718836 2.763475 2.144071 1.097876 2.248263 13 H 3.787282 4.132987 3.692086 2.705339 1.099573 14 H 3.515344 3.307483 2.689940 2.194145 1.091624 15 H 2.668113 3.658428 4.097903 3.749737 2.106750 16 H 2.220556 2.705973 3.309802 3.510809 2.152867 6 7 8 9 10 6 C 0.000000 7 H 2.753295 0.000000 8 H 2.244571 1.855311 0.000000 9 H 3.726540 2.468054 3.099301 0.000000 10 H 4.136391 4.289275 3.842671 2.425113 0.000000 11 H 3.785355 5.074856 3.775359 4.287333 2.464473 12 H 2.804113 3.774653 2.129172 3.843283 3.099083 13 H 2.108365 4.573526 3.293026 5.121551 4.512690 14 H 2.159164 4.342083 3.542072 4.074160 3.209655 15 H 1.099543 2.914195 2.338094 4.485862 5.090635 16 H 1.091309 2.416896 2.669876 3.227830 4.073181 11 12 13 14 15 11 H 0.000000 12 H 1.857065 0.000000 13 H 2.942039 2.385317 0.000000 14 H 2.381645 2.648087 1.848158 0.000000 15 H 4.541580 3.247690 2.404028 3.103751 0.000000 16 H 4.330408 3.541395 3.094657 2.570886 1.854514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459618 -1.448051 0.452459 2 6 0 1.346501 -0.691191 -0.236239 3 6 0 1.320194 0.735403 -0.233443 4 6 0 0.405891 1.456860 0.457233 5 6 0 -1.602790 0.648138 -0.246717 6 6 0 -1.570341 -0.696350 -0.245319 7 1 0 0.405034 -2.533880 0.304237 8 1 0 -0.040584 -1.070491 1.354044 9 1 0 2.063232 -1.175797 -0.919397 10 1 0 2.018171 1.248893 -0.914900 11 1 0 0.312899 2.540137 0.309176 12 1 0 -0.081208 1.058292 1.356794 13 1 0 -2.283450 1.163280 0.446385 14 1 0 -1.188989 1.275247 -1.038643 15 1 0 -2.200216 -1.239146 0.474141 16 1 0 -1.159329 -1.295381 -1.059682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4308918 3.4829025 2.2224240 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7782304910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000361 -0.003450 0.002798 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.108645267968 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024570276 0.007256663 0.019354651 2 6 0.004076010 0.007041443 0.001026225 3 6 0.002706892 -0.007442550 0.001062543 4 6 -0.025733122 -0.002863326 0.019823959 5 6 0.022996875 0.007550553 -0.016068314 6 6 0.021984884 -0.012623053 -0.016101181 7 1 0.000900870 0.000322921 -0.000425507 8 1 0.002839595 0.000055872 0.000227218 9 1 0.000559153 -0.000858672 -0.002887971 10 1 0.000633974 0.000737141 -0.002887240 11 1 0.000916597 -0.000614723 -0.000053863 12 1 0.002958977 -0.000654724 0.000116226 13 1 -0.005064436 -0.003373091 0.005393546 14 1 -0.000262854 -0.000530869 -0.006904836 15 1 -0.003447600 0.004384248 0.003253398 16 1 -0.001495538 0.001612167 -0.004928855 ------------------------------------------------------------------- Cartesian Forces: Max 0.025733122 RMS 0.009348231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013881443 RMS 0.002770220 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00239 0.00906 0.01588 0.01904 0.02190 Eigenvalues --- 0.02266 0.02347 0.02664 0.03846 0.03955 Eigenvalues --- 0.04417 0.04938 0.05400 0.05964 0.06123 Eigenvalues --- 0.06555 0.06649 0.07346 0.07893 0.08567 Eigenvalues --- 0.08856 0.10016 0.10179 0.12226 0.15870 Eigenvalues --- 0.15875 0.16277 0.18650 0.31866 0.32576 Eigenvalues --- 0.34791 0.36378 0.36408 0.36418 0.36448 Eigenvalues --- 0.36826 0.36901 0.37549 0.39832 0.40477 Eigenvalues --- 0.41190 0.596931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 D45 D49 R13 1 0.37974 0.37460 -0.23526 0.23032 0.21591 R5 A35 A37 A31 A25 1 0.21018 -0.18333 -0.18241 0.18212 0.18122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.00524 -0.00318 0.00239 2 R2 -0.25746 -0.17725 0.00002 0.00906 3 R3 -0.00085 -0.00164 0.02097 0.01588 4 R4 -0.00714 -0.00090 0.01509 0.01904 5 R5 0.10635 0.21018 0.00328 0.02190 6 R6 -0.02297 -0.01604 -0.00014 0.02266 7 R7 -0.00573 0.00154 0.00065 0.02347 8 R8 0.05398 0.00332 -0.00099 0.02664 9 R9 -0.00573 0.00168 0.00347 0.03846 10 R10 -0.25147 -0.17128 0.00938 0.03955 11 R11 -0.00086 -0.00177 0.00215 0.04417 12 R12 -0.00828 -0.00145 -0.00202 0.04938 13 R13 0.11800 0.21591 -0.00143 0.05400 14 R14 0.07484 0.02087 -0.00573 0.05964 15 R15 -0.00108 0.00346 0.00270 0.06123 16 R16 -0.00351 -0.00816 0.00359 0.06555 17 R17 -0.00107 0.00299 0.00203 0.06649 18 R18 -0.00238 -0.00883 0.00036 0.07346 19 R19 0.34414 0.37460 -0.00022 0.07893 20 R20 0.35023 0.37974 -0.00033 0.08567 21 A1 0.00372 -0.03857 0.00029 0.08856 22 A2 -0.02460 -0.00634 -0.00047 0.10016 23 A3 -0.00444 -0.01264 -0.00021 0.10179 24 A4 0.00313 -0.02328 0.00019 0.12226 25 A5 0.00997 -0.01254 0.00005 0.15870 26 A6 0.13984 0.11234 0.00002 0.15875 27 A7 -0.01058 0.00505 -0.00163 0.16277 28 A8 -0.00978 -0.03326 0.00012 0.18650 29 A9 -0.00495 -0.00626 0.00041 0.31866 30 A10 -0.00185 -0.01811 0.00113 0.32576 31 A11 0.00784 0.02383 0.00171 0.34791 32 A12 -0.00514 -0.00555 0.00006 0.36378 33 A13 0.00797 0.02447 -0.00032 0.36408 34 A14 -0.00179 -0.01945 0.00005 0.36418 35 A15 -0.00065 -0.04505 0.00137 0.36448 36 A16 -0.02415 -0.00923 -0.00001 0.36826 37 A17 -0.00237 -0.00962 0.00099 0.36901 38 A18 -0.00635 -0.03449 0.00012 0.37549 39 A19 0.01660 -0.00091 0.00152 0.39832 40 A20 0.13638 0.11075 0.00139 0.40477 41 A21 -0.01262 0.00421 -0.00074 0.41190 42 A22 0.00059 -0.01965 0.00497 0.59693 43 A23 0.01940 0.01430 0.000001000.00000 44 A24 -0.02933 -0.11786 0.000001000.00000 45 A25 0.16742 0.18122 0.000001000.00000 46 A26 -0.02667 -0.02722 0.000001000.00000 47 A27 -0.03748 0.01510 0.000001000.00000 48 A28 0.02603 -0.00436 0.000001000.00000 49 A29 0.00882 0.00101 0.000001000.00000 50 A30 -0.01675 -0.10510 0.000001000.00000 51 A31 0.16515 0.18212 0.000001000.00000 52 A32 -0.02500 -0.02594 0.000001000.00000 53 A33 -0.03373 0.00630 0.000001000.00000 54 A34 0.01934 0.00237 0.000001000.00000 55 A35 -0.18095 -0.18333 0.000001000.00000 56 A36 -0.13152 -0.13511 0.000001000.00000 57 A37 -0.17757 -0.18241 0.000001000.00000 58 A38 -0.12873 -0.13499 0.000001000.00000 59 D1 -0.01495 0.03937 0.000001000.00000 60 D2 -0.02646 0.04351 0.000001000.00000 61 D3 -0.01321 -0.01140 0.000001000.00000 62 D4 -0.02472 -0.00726 0.000001000.00000 63 D5 -0.18192 -0.06930 0.000001000.00000 64 D6 -0.19344 -0.06516 0.000001000.00000 65 D7 -0.00156 0.04213 0.000001000.00000 66 D8 -0.01307 0.04627 0.000001000.00000 67 D9 0.00395 -0.02859 0.000001000.00000 68 D10 0.03842 0.06037 0.000001000.00000 69 D11 0.00932 0.02526 0.000001000.00000 70 D12 0.02525 0.00472 0.000001000.00000 71 D13 0.05972 0.09367 0.000001000.00000 72 D14 0.03062 0.05857 0.000001000.00000 73 D15 0.01704 -0.02015 0.000001000.00000 74 D16 0.05152 0.06881 0.000001000.00000 75 D17 0.02242 0.03370 0.000001000.00000 76 D18 0.00529 0.03952 0.000001000.00000 77 D19 0.03076 0.04796 0.000001000.00000 78 D20 -0.00046 -0.00383 0.000001000.00000 79 D21 -0.01092 0.00277 0.000001000.00000 80 D22 0.01018 -0.01041 0.000001000.00000 81 D23 -0.00028 -0.00381 0.000001000.00000 82 D24 0.02051 -0.03082 0.000001000.00000 83 D25 0.01334 0.01131 0.000001000.00000 84 D26 0.18132 0.07270 0.000001000.00000 85 D27 0.00819 -0.03307 0.000001000.00000 86 D28 0.03185 -0.03482 0.000001000.00000 87 D29 0.02467 0.00730 0.000001000.00000 88 D30 0.19265 0.06870 0.000001000.00000 89 D31 0.01952 -0.03707 0.000001000.00000 90 D32 -0.00533 0.03834 0.000001000.00000 91 D33 -0.04381 -0.05406 0.000001000.00000 92 D34 0.00253 -0.01415 0.000001000.00000 93 D35 -0.02492 0.00476 0.000001000.00000 94 D36 -0.06341 -0.08764 0.000001000.00000 95 D37 -0.01706 -0.04773 0.000001000.00000 96 D38 -0.02188 0.02522 0.000001000.00000 97 D39 -0.06037 -0.06718 0.000001000.00000 98 D40 -0.01402 -0.02727 0.000001000.00000 99 D41 0.00316 -0.03278 0.000001000.00000 100 D42 -0.02092 -0.04264 0.000001000.00000 101 D43 0.00004 -0.00679 0.000001000.00000 102 D44 -0.03113 -0.15982 0.000001000.00000 103 D45 -0.20034 -0.23526 0.000001000.00000 104 D46 0.04071 0.15420 0.000001000.00000 105 D47 0.00954 0.00117 0.000001000.00000 106 D48 -0.15967 -0.07427 0.000001000.00000 107 D49 0.21039 0.23032 0.000001000.00000 108 D50 0.17922 0.07729 0.000001000.00000 109 D51 0.01001 0.00185 0.000001000.00000 110 D52 -0.13730 -0.12933 0.000001000.00000 111 D53 -0.14958 -0.14691 0.000001000.00000 112 D54 0.03344 -0.05249 0.000001000.00000 113 D55 0.02115 -0.07007 0.000001000.00000 114 D56 0.11735 0.11256 0.000001000.00000 115 D57 0.13419 0.13396 0.000001000.00000 116 D58 -0.05329 0.03508 0.000001000.00000 117 D59 -0.03644 0.05647 0.000001000.00000 RFO step: Lambda0=4.592605515D-03 Lambda=-2.06634168D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.02054977 RMS(Int)= 0.00043072 Iteration 2 RMS(Cart)= 0.00036201 RMS(Int)= 0.00026902 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55896 -0.00305 0.00000 -0.00501 -0.00510 2.55386 R2 4.29790 0.01388 0.00000 0.01141 0.01154 4.30944 R3 2.07352 0.00049 0.00000 -0.00006 -0.00006 2.07345 R4 2.07492 0.00000 0.00000 0.00029 0.00034 2.07526 R5 4.19624 0.00887 0.00000 0.11688 0.11684 4.31308 R6 2.69633 0.00545 0.00000 0.00106 0.00089 2.69722 R7 2.08320 0.00054 0.00000 0.00039 0.00039 2.08359 R8 2.55881 -0.00280 0.00000 -0.00471 -0.00480 2.55400 R9 2.08318 0.00056 0.00000 0.00044 0.00044 2.08362 R10 4.30276 0.01385 0.00000 0.01177 0.01188 4.31464 R11 2.07359 0.00057 0.00000 -0.00004 -0.00004 2.07355 R12 2.07468 -0.00018 0.00000 0.00020 0.00026 2.07494 R13 4.14633 0.00948 0.00000 0.12142 0.12138 4.26771 R14 2.54145 0.00179 0.00000 0.01057 0.01074 2.55219 R15 2.07789 0.00099 0.00000 0.00133 0.00133 2.07922 R16 2.06287 0.00198 0.00000 0.00110 0.00139 2.06427 R17 2.07783 0.00098 0.00000 0.00132 0.00132 2.07915 R18 2.06227 0.00202 0.00000 0.00138 0.00166 2.06393 R19 5.04534 0.00375 0.00000 0.13974 0.13960 5.18493 R20 5.00416 0.00388 0.00000 0.14171 0.14156 5.14572 A1 1.81708 -0.00147 0.00000 -0.02045 -0.02057 1.79651 A2 2.11411 0.00035 0.00000 -0.00133 -0.00160 2.11251 A3 2.12208 0.00125 0.00000 0.00326 0.00345 2.12553 A4 1.66367 -0.00123 0.00000 -0.01538 -0.01526 1.64841 A5 1.81442 -0.00053 0.00000 -0.00931 -0.00958 1.80484 A6 1.29913 -0.00162 0.00000 0.02668 0.02694 1.32607 A7 2.01367 -0.00057 0.00000 0.00020 0.00024 2.01391 A8 1.51054 0.00004 0.00000 -0.01158 -0.01151 1.49903 A9 2.14809 0.00139 0.00000 0.00287 0.00275 2.15083 A10 2.08897 0.00018 0.00000 -0.00185 -0.00179 2.08718 A11 2.04061 -0.00159 0.00000 -0.00132 -0.00126 2.03936 A12 2.14858 0.00132 0.00000 0.00283 0.00270 2.15128 A13 2.04074 -0.00160 0.00000 -0.00133 -0.00127 2.03947 A14 2.08824 0.00027 0.00000 -0.00179 -0.00173 2.08651 A15 1.82217 -0.00150 0.00000 -0.02238 -0.02251 1.79967 A16 2.11111 0.00046 0.00000 -0.00121 -0.00144 2.10967 A17 2.12245 0.00123 0.00000 0.00375 0.00396 2.12641 A18 1.66992 -0.00132 0.00000 -0.01964 -0.01945 1.65047 A19 1.80716 -0.00046 0.00000 -0.00572 -0.00596 1.80120 A20 1.30049 -0.00178 0.00000 0.02477 0.02504 1.32553 A21 2.01679 -0.00065 0.00000 -0.00043 -0.00045 2.01634 A22 1.49886 0.00029 0.00000 -0.00593 -0.00590 1.49296 A23 1.91078 -0.00035 0.00000 0.00139 0.00130 1.91208 A24 1.75668 -0.00231 0.00000 -0.05585 -0.05607 1.70061 A25 1.25122 -0.00151 0.00000 0.05455 0.05466 1.30588 A26 2.07446 0.00265 0.00000 0.00382 0.00322 2.07768 A27 2.17234 -0.00083 0.00000 -0.00093 -0.00156 2.17077 A28 2.00733 -0.00094 0.00000 -0.00249 -0.00129 2.00604 A29 1.93079 -0.00045 0.00000 -0.00401 -0.00419 1.92661 A30 1.71872 -0.00187 0.00000 -0.04864 -0.04878 1.66994 A31 1.27800 -0.00187 0.00000 0.05268 0.05280 1.33080 A32 2.07187 0.00259 0.00000 0.00400 0.00340 2.07527 A33 2.16164 -0.00031 0.00000 -0.00008 -0.00046 2.16118 A34 2.01867 -0.00137 0.00000 -0.00353 -0.00258 2.01609 A35 1.39845 0.00249 0.00000 -0.04881 -0.04843 1.35002 A36 0.99473 0.00262 0.00000 -0.03370 -0.03368 0.96105 A37 1.37369 0.00277 0.00000 -0.04665 -0.04631 1.32737 A38 0.97272 0.00291 0.00000 -0.03135 -0.03133 0.94139 D1 0.93990 0.00101 0.00000 0.02247 0.02259 0.96249 D2 -2.08545 0.00126 0.00000 0.02565 0.02580 -2.05965 D3 2.96897 -0.00065 0.00000 -0.00675 -0.00675 2.96221 D4 -0.05639 -0.00040 0.00000 -0.00356 -0.00354 -0.05993 D5 -0.45983 0.00360 0.00000 0.00228 0.00226 -0.45757 D6 2.79801 0.00385 0.00000 0.00547 0.00547 2.80347 D7 1.41257 0.00001 0.00000 0.01619 0.01599 1.42857 D8 -1.61278 0.00026 0.00000 0.01938 0.01921 -1.59357 D9 -0.80460 0.00024 0.00000 -0.01239 -0.01229 -0.81689 D10 -2.98804 -0.00150 0.00000 0.01224 0.01180 -2.97624 D11 1.29929 -0.00051 0.00000 0.00169 0.00200 1.30129 D12 -3.03370 0.00086 0.00000 0.00429 0.00425 -3.02944 D13 1.06605 -0.00089 0.00000 0.02892 0.02834 1.09440 D14 -0.92980 0.00010 0.00000 0.01837 0.01854 -0.91126 D15 1.27898 0.00160 0.00000 -0.00182 -0.00185 1.27713 D16 -0.90445 -0.00015 0.00000 0.02281 0.02224 -0.88221 D17 -2.90031 0.00084 0.00000 0.01226 0.01243 -2.88787 D18 -1.92378 0.00031 0.00000 0.01134 0.01160 -1.91219 D19 2.24813 -0.00007 0.00000 0.01329 0.01350 2.26163 D20 -0.00073 0.00000 0.00000 -0.00147 -0.00147 -0.00220 D21 -3.02792 0.00013 0.00000 0.00159 0.00162 -3.02629 D22 3.02762 -0.00014 0.00000 -0.00462 -0.00464 3.02298 D23 0.00043 -0.00001 0.00000 -0.00155 -0.00155 -0.00111 D24 -0.94489 -0.00095 0.00000 -0.01921 -0.01931 -0.96420 D25 -2.96681 0.00058 0.00000 0.00663 0.00663 -2.96017 D26 0.45946 -0.00374 0.00000 -0.00227 -0.00225 0.45721 D27 -1.42059 0.00016 0.00000 -0.01215 -0.01195 -1.43253 D28 2.07932 -0.00119 0.00000 -0.02231 -0.02244 2.05688 D29 0.05741 0.00034 0.00000 0.00352 0.00350 0.06091 D30 -2.79951 -0.00398 0.00000 -0.00538 -0.00538 -2.80489 D31 1.60363 -0.00008 0.00000 -0.01525 -0.01508 1.58855 D32 0.80733 -0.00042 0.00000 0.01428 0.01428 0.82161 D33 3.00601 0.00118 0.00000 -0.01261 -0.01207 2.99394 D34 -1.30474 0.00073 0.00000 0.00386 0.00345 -1.30129 D35 3.03184 -0.00089 0.00000 -0.00120 -0.00111 3.03073 D36 -1.05266 0.00071 0.00000 -0.02809 -0.02746 -1.08012 D37 0.91976 0.00027 0.00000 -0.01163 -0.01193 0.90783 D38 -1.27593 -0.00173 0.00000 0.00304 0.00316 -1.27277 D39 0.92275 -0.00013 0.00000 -0.02385 -0.02319 0.89956 D40 2.89518 -0.00058 0.00000 -0.00739 -0.00766 2.88752 D41 1.92158 -0.00015 0.00000 -0.00749 -0.00780 1.91378 D42 -2.25433 0.00036 0.00000 -0.00866 -0.00894 -2.26326 D43 -0.00093 0.00007 0.00000 -0.00161 -0.00164 -0.00258 D44 1.96584 -0.00106 0.00000 -0.06561 -0.06576 1.90008 D45 -1.45257 0.00276 0.00000 -0.06442 -0.06454 -1.51712 D46 -2.00380 0.00167 0.00000 0.06806 0.06821 -1.93560 D47 -0.03703 0.00054 0.00000 0.00407 0.00409 -0.03294 D48 2.82774 0.00436 0.00000 0.00526 0.00531 2.83305 D49 1.40776 -0.00222 0.00000 0.06656 0.06666 1.47442 D50 -2.90866 -0.00335 0.00000 0.00256 0.00254 -2.90611 D51 -0.04388 0.00047 0.00000 0.00375 0.00376 -0.04012 D52 -1.77103 0.00122 0.00000 -0.03643 -0.03657 -1.80760 D53 -1.88751 0.00131 0.00000 -0.03993 -0.04031 -1.92782 D54 1.63126 -0.00304 0.00000 -0.03876 -0.03869 1.59257 D55 1.51478 -0.00295 0.00000 -0.04226 -0.04243 1.47235 D56 1.81401 -0.00165 0.00000 0.02761 0.02781 1.84182 D57 1.92881 -0.00162 0.00000 0.03350 0.03388 1.96269 D58 -1.59675 0.00263 0.00000 0.02984 0.02984 -1.56691 D59 -1.48195 0.00266 0.00000 0.03573 0.03591 -1.44604 Item Value Threshold Converged? Maximum Force 0.013881 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.092953 0.001800 NO RMS Displacement 0.020644 0.001200 NO Predicted change in Energy=-3.161997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609386 1.313332 0.763172 2 6 0 -2.683033 0.655423 0.272416 3 6 0 -2.803192 -0.766736 0.287697 4 6 0 -1.853450 -1.585455 0.791975 5 6 0 0.020526 -0.977454 -0.361973 6 6 0 0.129755 0.368662 -0.369733 7 1 0 -1.474750 2.387779 0.586149 8 1 0 -0.979171 0.883704 1.553270 9 1 0 -3.465112 1.215444 -0.266503 10 1 0 -3.669673 -1.199050 -0.239613 11 1 0 -1.903717 -2.670220 0.634604 12 1 0 -1.156309 -1.252293 1.572123 13 1 0 0.743823 -1.568693 0.219307 14 1 0 -0.578868 -1.551721 -1.072042 15 1 0 0.920848 0.841488 0.231212 16 1 0 -0.344927 1.012902 -1.113038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351446 0.000000 3 C 2.444981 1.427308 0.000000 4 C 2.909185 2.445339 1.351520 0.000000 5 C 3.028244 3.221485 2.905143 2.283210 0.000000 6 C 2.280457 2.899373 3.213024 3.016826 1.350562 7 H 1.097224 2.135283 3.435810 3.996543 3.802574 8 H 1.098183 2.143792 2.766347 2.727760 2.851571 9 H 2.124508 1.102589 2.162015 3.400421 4.119173 10 H 3.400357 2.162106 1.102607 2.124182 3.698871 11 H 3.996479 3.434882 2.133694 1.097273 2.749789 12 H 2.728023 2.767581 2.144234 1.098014 2.280615 13 H 3.760246 4.085689 3.637187 2.659710 1.100277 14 H 3.555068 3.332651 2.722630 2.258375 1.092362 15 H 2.628250 3.608916 4.056852 3.728436 2.114473 16 H 2.282384 2.741170 3.342490 3.557551 2.158511 6 7 8 9 10 6 C 0.000000 7 H 2.750450 0.000000 8 H 2.278800 1.855576 0.000000 9 H 3.694694 2.462301 3.098633 0.000000 10 H 4.112215 4.285430 3.845919 2.423293 0.000000 11 H 3.791900 5.076388 3.785381 4.283495 2.459105 12 H 2.837651 3.784662 2.143412 3.847186 3.098745 13 H 2.115985 4.550857 3.280612 5.069770 4.452662 14 H 2.164084 4.367134 3.603304 4.078786 3.220309 15 H 1.100240 2.873305 2.315101 4.429922 5.045627 16 H 1.092186 2.460492 2.743748 3.239320 4.087731 11 12 13 14 15 11 H 0.000000 12 H 1.856900 0.000000 13 H 2.897465 2.353874 0.000000 14 H 2.432880 2.722996 1.848617 0.000000 15 H 4.524708 3.239836 2.416702 3.110477 0.000000 16 H 4.364570 3.605487 3.102443 2.575597 1.854340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459974 -1.451205 0.462977 2 6 0 1.328715 -0.698170 -0.247398 3 6 0 1.310876 0.729024 -0.244483 4 6 0 0.422263 1.457734 0.466821 5 6 0 -1.593397 0.658013 -0.247749 6 6 0 -1.570651 -0.692356 -0.244973 7 1 0 0.394116 -2.535601 0.309203 8 1 0 -0.017405 -1.075526 1.377843 9 1 0 2.021901 -1.186036 -0.952510 10 1 0 1.992369 1.237070 -0.946764 11 1 0 0.330929 2.540391 0.313461 12 1 0 -0.048343 1.067662 1.378965 13 1 0 -2.223164 1.183124 0.485914 14 1 0 -1.225404 1.279389 -1.067338 15 1 0 -2.158710 -1.232578 0.511911 16 1 0 -1.212963 -1.296137 -1.081857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3883929 3.5015165 2.2347283 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7251361034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000374 -0.004113 0.002605 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.105571929568 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019603918 0.007761266 0.018188293 2 6 0.001115596 0.004943372 -0.000095197 3 6 0.000281105 -0.005054719 -0.000013209 4 6 -0.020936240 -0.004070079 0.018511806 5 6 0.021981815 0.013303274 -0.014066672 6 6 0.019990378 -0.018070496 -0.014079413 7 1 0.000993973 0.000482149 -0.000152133 8 1 0.002936045 -0.000178423 -0.000421850 9 1 0.000389186 -0.000958263 -0.002844379 10 1 0.000512703 0.000854902 -0.002847044 11 1 0.000999278 -0.000741988 0.000138331 12 1 0.003061751 -0.000402367 -0.000510575 13 1 -0.005053355 -0.002443623 0.004241868 14 1 -0.000925269 0.000243636 -0.005104144 15 1 -0.003572157 0.003451385 0.002397276 16 1 -0.002170889 0.000879974 -0.003342959 ------------------------------------------------------------------- Cartesian Forces: Max 0.021981815 RMS 0.008624033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012763801 RMS 0.002472855 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00902 0.01648 0.01996 0.02201 Eigenvalues --- 0.02281 0.02352 0.02738 0.03905 0.04039 Eigenvalues --- 0.04502 0.04989 0.05501 0.05983 0.06130 Eigenvalues --- 0.06617 0.06739 0.07421 0.07847 0.08456 Eigenvalues --- 0.08657 0.09894 0.10003 0.12166 0.15864 Eigenvalues --- 0.15868 0.16252 0.18595 0.31820 0.32565 Eigenvalues --- 0.34853 0.36378 0.36410 0.36418 0.36448 Eigenvalues --- 0.36826 0.36902 0.37542 0.39868 0.40480 Eigenvalues --- 0.41214 0.596241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 D45 D49 R13 1 0.37318 0.36630 -0.24388 0.23640 0.21030 R5 A31 A25 R2 A35 1 0.20537 0.18381 0.18297 -0.18096 -0.18060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05864 0.02343 -0.00434 0.00103 2 R2 -0.27677 -0.18096 -0.00014 0.00902 3 R3 -0.00150 -0.00014 0.01553 0.01648 4 R4 -0.00719 0.00064 0.01594 0.01996 5 R5 0.08049 0.20537 0.00555 0.02201 6 R6 -0.02776 -0.01652 0.00014 0.02281 7 R7 -0.00684 0.00300 0.00092 0.02352 8 R8 0.05833 0.02041 -0.00092 0.02738 9 R9 -0.00685 0.00299 0.00128 0.03905 10 R10 -0.27161 -0.17645 0.00833 0.04039 11 R11 -0.00151 -0.00036 0.00177 0.04502 12 R12 -0.00827 0.00009 -0.00182 0.04989 13 R13 0.09209 0.21030 -0.00091 0.05501 14 R14 0.08004 -0.02902 -0.00010 0.05983 15 R15 -0.00196 -0.00018 0.00496 0.06130 16 R16 -0.00299 -0.01002 0.00297 0.06617 17 R17 -0.00196 -0.00065 0.00205 0.06739 18 R18 -0.00190 -0.01077 0.00010 0.07421 19 R19 0.32124 0.36630 0.00017 0.07847 20 R20 0.32786 0.37318 -0.00029 0.08456 21 A1 0.00827 -0.03981 0.00005 0.08657 22 A2 -0.02583 -0.00425 -0.00058 0.09894 23 A3 -0.00509 -0.01264 -0.00021 0.10003 24 A4 0.00844 -0.02266 0.00013 0.12166 25 A5 0.01173 -0.01378 -0.00035 0.15864 26 A6 0.14251 0.11372 -0.00001 0.15868 27 A7 -0.01014 0.00325 -0.00100 0.16252 28 A8 -0.00674 -0.03030 0.00007 0.18595 29 A9 -0.00634 -0.01224 -0.00119 0.31820 30 A10 -0.00190 -0.01238 -0.00253 0.32565 31 A11 0.00956 0.02340 -0.00507 0.34853 32 A12 -0.00673 -0.01159 -0.00001 0.36378 33 A13 0.00976 0.02429 0.00045 0.36410 34 A14 -0.00173 -0.01395 0.00004 0.36418 35 A15 0.00418 -0.04611 0.00095 0.36448 36 A16 -0.02519 -0.00746 0.00001 0.36826 37 A17 -0.00297 -0.00978 0.00143 0.36902 38 A18 0.00010 -0.03395 -0.00035 0.37542 39 A19 0.01777 -0.00246 0.00246 0.39868 40 A20 0.13940 0.11328 0.00157 0.40480 41 A21 -0.01238 0.00271 0.00027 0.41214 42 A22 0.00243 -0.01714 0.00245 0.59624 43 A23 0.01945 0.01979 0.000001000.00000 44 A24 -0.01802 -0.11558 0.000001000.00000 45 A25 0.16530 0.18297 0.000001000.00000 46 A26 -0.02778 -0.03289 0.000001000.00000 47 A27 -0.04237 0.01331 0.000001000.00000 48 A28 0.02973 -0.00018 0.000001000.00000 49 A29 0.00909 0.00676 0.000001000.00000 50 A30 -0.00572 -0.10293 0.000001000.00000 51 A31 0.16275 0.18381 0.000001000.00000 52 A32 -0.02627 -0.03164 0.000001000.00000 53 A33 -0.03784 0.00404 0.000001000.00000 54 A34 0.02238 0.00706 0.000001000.00000 55 A35 -0.17681 -0.18060 0.000001000.00000 56 A36 -0.13034 -0.13511 0.000001000.00000 57 A37 -0.17338 -0.17969 0.000001000.00000 58 A38 -0.12734 -0.13483 0.000001000.00000 59 D1 -0.01868 0.03538 0.000001000.00000 60 D2 -0.03277 0.04625 0.000001000.00000 61 D3 -0.01095 -0.01503 0.000001000.00000 62 D4 -0.02504 -0.00416 0.000001000.00000 63 D5 -0.19168 -0.07402 0.000001000.00000 64 D6 -0.20577 -0.06314 0.000001000.00000 65 D7 -0.00671 0.03419 0.000001000.00000 66 D8 -0.02079 0.04506 0.000001000.00000 67 D9 0.00495 -0.03020 0.000001000.00000 68 D10 0.03419 0.05584 0.000001000.00000 69 D11 0.01052 0.02629 0.000001000.00000 70 D12 0.02476 -0.00033 0.000001000.00000 71 D13 0.05400 0.08572 0.000001000.00000 72 D14 0.03034 0.05617 0.000001000.00000 73 D15 0.01563 -0.02335 0.000001000.00000 74 D16 0.04487 0.06269 0.000001000.00000 75 D17 0.02120 0.03314 0.000001000.00000 76 D18 0.00468 0.04121 0.000001000.00000 77 D19 0.03125 0.04607 0.000001000.00000 78 D20 -0.00019 -0.00412 0.000001000.00000 79 D21 -0.01308 0.00898 0.000001000.00000 80 D22 0.01284 -0.01692 0.000001000.00000 81 D23 -0.00005 -0.00382 0.000001000.00000 82 D24 0.02372 -0.02726 0.000001000.00000 83 D25 0.01107 0.01493 0.000001000.00000 84 D26 0.19105 0.07831 0.000001000.00000 85 D27 0.01260 -0.02566 0.000001000.00000 86 D28 0.03766 -0.03826 0.000001000.00000 87 D29 0.02502 0.00394 0.000001000.00000 88 D30 0.20499 0.06732 0.000001000.00000 89 D31 0.02654 -0.03665 0.000001000.00000 90 D32 -0.00632 0.04339 0.000001000.00000 91 D33 -0.03940 -0.04612 0.000001000.00000 92 D34 -0.00055 -0.01457 0.000001000.00000 93 D35 -0.02453 0.01240 0.000001000.00000 94 D36 -0.05761 -0.07711 0.000001000.00000 95 D37 -0.01876 -0.04555 0.000001000.00000 96 D38 -0.01995 0.03232 0.000001000.00000 97 D39 -0.05303 -0.05719 0.000001000.00000 98 D40 -0.01418 -0.02564 0.000001000.00000 99 D41 0.00228 -0.03376 0.000001000.00000 100 D42 -0.02291 -0.04058 0.000001000.00000 101 D43 0.00016 -0.00849 0.000001000.00000 102 D44 -0.01603 -0.15415 0.000001000.00000 103 D45 -0.19643 -0.24388 0.000001000.00000 104 D46 0.02558 0.14527 0.000001000.00000 105 D47 0.00939 -0.00039 0.000001000.00000 106 D48 -0.17101 -0.09012 0.000001000.00000 107 D49 0.20651 0.23640 0.000001000.00000 108 D50 0.19032 0.09073 0.000001000.00000 109 D51 0.00992 0.00100 0.000001000.00000 110 D52 -0.13401 -0.13936 0.000001000.00000 111 D53 -0.14764 -0.15736 0.000001000.00000 112 D54 0.04771 -0.04692 0.000001000.00000 113 D55 0.03408 -0.06492 0.000001000.00000 114 D56 0.11565 0.12321 0.000001000.00000 115 D57 0.13322 0.14557 0.000001000.00000 116 D58 -0.06583 0.03068 0.000001000.00000 117 D59 -0.04825 0.05303 0.000001000.00000 RFO step: Lambda0=4.880403991D-03 Lambda=-1.69092352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.02031057 RMS(Int)= 0.00041044 Iteration 2 RMS(Cart)= 0.00036265 RMS(Int)= 0.00024939 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55386 0.00002 0.00000 0.00322 0.00315 2.55701 R2 4.30944 0.01276 0.00000 0.02150 0.02165 4.33109 R3 2.07345 0.00062 0.00000 0.00072 0.00072 2.07417 R4 2.07526 0.00021 0.00000 0.00096 0.00098 2.07624 R5 4.31308 0.00744 0.00000 0.12070 0.12060 4.43368 R6 2.69722 0.00380 0.00000 0.00168 0.00155 2.69877 R7 2.08359 0.00063 0.00000 0.00100 0.00100 2.08459 R8 2.55400 0.00004 0.00000 0.00313 0.00306 2.55707 R9 2.08362 0.00062 0.00000 0.00098 0.00098 2.08460 R10 4.31464 0.01266 0.00000 0.02077 0.02091 4.33556 R11 2.07355 0.00067 0.00000 0.00069 0.00069 2.07424 R12 2.07494 0.00007 0.00000 0.00093 0.00096 2.07591 R13 4.26771 0.00794 0.00000 0.12528 0.12519 4.39290 R14 2.55219 -0.00548 0.00000 -0.01403 -0.01390 2.53829 R15 2.07922 0.00023 0.00000 -0.00063 -0.00063 2.07860 R16 2.06427 0.00142 0.00000 0.00057 0.00079 2.06506 R17 2.07915 0.00022 0.00000 -0.00060 -0.00060 2.07855 R18 2.06393 0.00144 0.00000 0.00090 0.00110 2.06503 R19 5.18493 0.00272 0.00000 0.13680 0.13671 5.32164 R20 5.14572 0.00283 0.00000 0.13945 0.13935 5.28506 A1 1.79651 -0.00140 0.00000 -0.02195 -0.02208 1.77443 A2 2.11251 0.00015 0.00000 -0.00039 -0.00070 2.11181 A3 2.12553 0.00128 0.00000 0.00461 0.00480 2.13033 A4 1.64841 -0.00133 0.00000 -0.01712 -0.01706 1.63135 A5 1.80484 -0.00034 0.00000 -0.01051 -0.01072 1.79412 A6 1.32607 -0.00169 0.00000 0.02404 0.02425 1.35032 A7 2.01391 -0.00048 0.00000 -0.00089 -0.00086 2.01305 A8 1.49903 0.00026 0.00000 -0.01016 -0.01010 1.48893 A9 2.15083 0.00050 0.00000 0.00081 0.00069 2.15152 A10 2.08718 0.00081 0.00000 0.00191 0.00196 2.08914 A11 2.03936 -0.00136 0.00000 -0.00336 -0.00332 2.03604 A12 2.15128 0.00047 0.00000 0.00068 0.00056 2.15184 A13 2.03947 -0.00137 0.00000 -0.00330 -0.00325 2.03622 A14 2.08651 0.00087 0.00000 0.00198 0.00203 2.08854 A15 1.79967 -0.00138 0.00000 -0.02367 -0.02381 1.77586 A16 2.10967 0.00024 0.00000 -0.00017 -0.00043 2.10923 A17 2.12641 0.00126 0.00000 0.00485 0.00504 2.13144 A18 1.65047 -0.00138 0.00000 -0.02141 -0.02126 1.62921 A19 1.80120 -0.00031 0.00000 -0.00723 -0.00741 1.79379 A20 1.32553 -0.00183 0.00000 0.02237 0.02260 1.34813 A21 2.01634 -0.00054 0.00000 -0.00139 -0.00141 2.01494 A22 1.49296 0.00044 0.00000 -0.00463 -0.00461 1.48835 A23 1.91208 0.00038 0.00000 0.00371 0.00364 1.91572 A24 1.70061 -0.00200 0.00000 -0.05712 -0.05730 1.64331 A25 1.30588 -0.00177 0.00000 0.05302 0.05314 1.35902 A26 2.07768 0.00179 0.00000 0.00344 0.00296 2.08064 A27 2.17077 -0.00039 0.00000 -0.00308 -0.00378 2.16699 A28 2.00604 -0.00066 0.00000 -0.00011 0.00104 2.00709 A29 1.92661 0.00029 0.00000 -0.00177 -0.00193 1.92467 A30 1.66994 -0.00161 0.00000 -0.04943 -0.04952 1.62041 A31 1.33080 -0.00210 0.00000 0.05064 0.05074 1.38154 A32 2.07527 0.00177 0.00000 0.00357 0.00307 2.07834 A33 2.16118 0.00005 0.00000 -0.00170 -0.00213 2.15905 A34 2.01609 -0.00104 0.00000 -0.00160 -0.00068 2.01541 A35 1.35002 0.00264 0.00000 -0.04526 -0.04497 1.30505 A36 0.96105 0.00258 0.00000 -0.03190 -0.03194 0.92911 A37 1.32737 0.00291 0.00000 -0.04269 -0.04244 1.28493 A38 0.94139 0.00286 0.00000 -0.02899 -0.02902 0.91236 D1 0.96249 0.00053 0.00000 0.02149 0.02153 0.98402 D2 -2.05965 0.00106 0.00000 0.02828 0.02837 -2.03128 D3 2.96221 -0.00089 0.00000 -0.00901 -0.00905 2.95316 D4 -0.05993 -0.00036 0.00000 -0.00222 -0.00222 -0.06214 D5 -0.45757 0.00318 0.00000 0.00537 0.00536 -0.45221 D6 2.80347 0.00371 0.00000 0.01216 0.01220 2.81567 D7 1.42857 -0.00041 0.00000 0.01314 0.01298 1.44155 D8 -1.59357 0.00012 0.00000 0.01993 0.01982 -1.57375 D9 -0.81689 -0.00024 0.00000 -0.01320 -0.01311 -0.83001 D10 -2.97624 -0.00151 0.00000 0.00879 0.00841 -2.96782 D11 1.30129 -0.00080 0.00000 -0.00042 -0.00007 1.30123 D12 -3.02944 0.00040 0.00000 0.00243 0.00233 -3.02712 D13 1.09440 -0.00087 0.00000 0.02442 0.02385 1.11825 D14 -0.91126 -0.00017 0.00000 0.01521 0.01537 -0.89589 D15 1.27713 0.00111 0.00000 -0.00208 -0.00214 1.27499 D16 -0.88221 -0.00017 0.00000 0.01990 0.01939 -0.86283 D17 -2.88787 0.00054 0.00000 0.01070 0.01091 -2.87696 D18 -1.91219 -0.00001 0.00000 0.01011 0.01035 -1.90184 D19 2.26163 -0.00023 0.00000 0.01035 0.01057 2.27221 D20 -0.00220 0.00000 0.00000 -0.00160 -0.00158 -0.00378 D21 -3.02629 0.00038 0.00000 0.00468 0.00471 -3.02158 D22 3.02298 -0.00038 0.00000 -0.00789 -0.00790 3.01508 D23 -0.00111 -0.00001 0.00000 -0.00161 -0.00160 -0.00272 D24 -0.96420 -0.00049 0.00000 -0.01843 -0.01845 -0.98265 D25 -2.96017 0.00084 0.00000 0.00895 0.00898 -2.95119 D26 0.45721 -0.00330 0.00000 -0.00524 -0.00523 0.45198 D27 -1.43253 0.00054 0.00000 -0.00921 -0.00905 -1.44158 D28 2.05688 -0.00102 0.00000 -0.02521 -0.02527 2.03162 D29 0.06091 0.00031 0.00000 0.00217 0.00217 0.06308 D30 -2.80489 -0.00382 0.00000 -0.01202 -0.01205 -2.81694 D31 1.58855 0.00001 0.00000 -0.01599 -0.01587 1.57268 D32 0.82161 0.00010 0.00000 0.01620 0.01621 0.83782 D33 2.99394 0.00124 0.00000 -0.00813 -0.00767 2.98627 D34 -1.30129 0.00099 0.00000 0.00660 0.00614 -1.29515 D35 3.03073 -0.00042 0.00000 0.00164 0.00181 3.03255 D36 -1.08012 0.00072 0.00000 -0.02269 -0.02207 -1.10219 D37 0.90783 0.00047 0.00000 -0.00796 -0.00825 0.89958 D38 -1.27277 -0.00119 0.00000 0.00473 0.00488 -1.26789 D39 0.89956 -0.00005 0.00000 -0.01960 -0.01901 0.88055 D40 2.88752 -0.00030 0.00000 -0.00488 -0.00519 2.88232 D41 1.91378 0.00017 0.00000 -0.00555 -0.00583 1.90796 D42 -2.26326 0.00049 0.00000 -0.00501 -0.00530 -2.26856 D43 -0.00258 0.00008 0.00000 -0.00210 -0.00213 -0.00471 D44 1.90008 -0.00075 0.00000 -0.06467 -0.06480 1.83528 D45 -1.51712 0.00250 0.00000 -0.06366 -0.06373 -1.58084 D46 -1.93560 0.00132 0.00000 0.06669 0.06680 -1.86880 D47 -0.03294 0.00049 0.00000 0.00411 0.00413 -0.02881 D48 2.83305 0.00374 0.00000 0.00513 0.00520 2.83825 D49 1.47442 -0.00199 0.00000 0.06550 0.06555 1.53996 D50 -2.90611 -0.00282 0.00000 0.00293 0.00288 -2.90323 D51 -0.04012 0.00043 0.00000 0.00395 0.00395 -0.03617 D52 -1.80760 0.00062 0.00000 -0.03871 -0.03874 -1.84634 D53 -1.92782 0.00082 0.00000 -0.04113 -0.04143 -1.96925 D54 1.59257 -0.00290 0.00000 -0.04036 -0.04025 1.55232 D55 1.47235 -0.00271 0.00000 -0.04278 -0.04294 1.42941 D56 1.84182 -0.00097 0.00000 0.02976 0.02985 1.87167 D57 1.96269 -0.00107 0.00000 0.03492 0.03521 1.99790 D58 -1.56691 0.00257 0.00000 0.03149 0.03145 -1.53547 D59 -1.44604 0.00247 0.00000 0.03665 0.03680 -1.40924 Item Value Threshold Converged? Maximum Force 0.012764 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.090416 0.001800 NO RMS Displacement 0.020432 0.001200 NO Predicted change in Energy=-2.857977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607290 1.314614 0.782122 2 6 0 -2.675132 0.654179 0.277694 3 6 0 -2.795740 -0.768751 0.294261 4 6 0 -1.851581 -1.588196 0.812011 5 6 0 0.007927 -0.971551 -0.382010 6 6 0 0.119576 0.366985 -0.389542 7 1 0 -1.466948 2.387335 0.596880 8 1 0 -0.981437 0.889152 1.578636 9 1 0 -3.448257 1.209935 -0.279336 10 1 0 -3.653890 -1.199231 -0.249016 11 1 0 -1.896451 -2.672660 0.648491 12 1 0 -1.157887 -1.257510 1.596987 13 1 0 0.699064 -1.564422 0.235012 14 1 0 -0.559414 -1.544115 -1.119889 15 1 0 0.882752 0.843353 0.243281 16 1 0 -0.321929 1.007997 -1.156561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353111 0.000000 3 C 2.447618 1.428129 0.000000 4 C 2.913225 2.447851 1.353141 0.000000 5 C 3.031613 3.205778 2.891197 2.294277 0.000000 6 C 2.291912 2.887573 3.202585 3.025214 1.343205 7 H 1.097606 2.136684 3.437753 3.999883 3.796787 8 H 1.098701 2.148550 2.773077 2.735346 2.878400 9 H 2.127631 1.103118 2.161016 3.401463 4.088353 10 H 3.401653 2.161139 1.103125 2.127296 3.671298 11 H 3.999979 3.436815 2.135198 1.097641 2.753609 12 H 2.735287 2.774370 2.149080 1.098523 2.314590 13 H 3.729269 4.038466 3.584725 2.615202 1.099946 14 H 3.589989 3.355890 2.757203 2.324624 1.092781 15 H 2.590897 3.563076 4.016564 3.703034 2.109545 16 H 2.346201 2.778460 3.373642 3.599351 2.151126 6 7 8 9 10 6 C 0.000000 7 H 2.751708 0.000000 8 H 2.314867 1.855833 0.000000 9 H 3.667716 2.465687 3.104862 0.000000 10 H 4.088010 4.285057 3.852747 2.418116 0.000000 11 H 3.792271 5.078453 3.793274 4.282933 2.462743 12 H 2.866565 3.792180 2.153980 3.854176 3.105022 13 H 2.110973 4.520944 3.263346 5.016162 4.394981 14 H 2.155629 4.384884 3.657994 4.078815 3.233133 15 H 1.099922 2.833727 2.293572 4.377802 4.999563 16 H 1.092768 2.507629 2.816093 3.253341 4.098470 11 12 13 14 15 11 H 0.000000 12 H 1.856818 0.000000 13 H 2.852341 2.323238 0.000000 14 H 2.487659 2.796735 1.849306 0.000000 15 H 4.500057 3.226508 2.414785 3.104524 0.000000 16 H 4.391420 3.662428 3.097780 2.563399 1.854163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458862 -1.455293 0.475227 2 6 0 1.313137 -0.706741 -0.260159 3 6 0 1.305554 0.721364 -0.256968 4 6 0 0.440774 1.457874 0.478354 5 6 0 -1.585051 0.663438 -0.248706 6 6 0 -1.574265 -0.679717 -0.244312 7 1 0 0.375911 -2.538214 0.316668 8 1 0 0.003447 -1.079476 1.401782 9 1 0 1.979408 -1.196483 -0.990300 10 1 0 1.968491 1.221598 -0.983030 11 1 0 0.347814 2.540160 0.320775 12 1 0 -0.014886 1.074426 1.401444 13 1 0 -2.161157 1.198172 0.520737 14 1 0 -1.262281 1.276883 -1.093500 15 1 0 -2.120008 -1.216132 0.545784 16 1 0 -1.270804 -1.286491 -1.100978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3542762 3.5078743 2.2458323 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6704593888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000314 -0.004243 0.003255 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.102820622268 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019872813 0.006025199 0.014878959 2 6 0.003165705 0.005471945 0.000981037 3 6 0.002214475 -0.005857936 0.001054266 4 6 -0.020780614 -0.002372574 0.015146056 5 6 0.020025738 0.003645276 -0.012660204 6 6 0.019569323 -0.008104399 -0.012756483 7 1 0.000716638 0.000189407 0.000118347 8 1 0.002508232 -0.000430001 -0.001374634 9 1 0.000773666 -0.000851767 -0.002308002 10 1 0.000875950 0.000688043 -0.002330304 11 1 0.000790352 -0.000387007 0.000332537 12 1 0.002637162 -0.000076351 -0.001422860 13 1 -0.004514234 -0.002883834 0.003671145 14 1 -0.002006580 -0.000116432 -0.003488769 15 1 -0.003017014 0.003784433 0.002127648 16 1 -0.003085986 0.001275997 -0.001968737 ------------------------------------------------------------------- Cartesian Forces: Max 0.020780614 RMS 0.007527987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011097097 RMS 0.002235126 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00372 0.00896 0.01479 0.01922 0.02192 Eigenvalues --- 0.02294 0.02357 0.02797 0.03933 0.04102 Eigenvalues --- 0.04568 0.05012 0.05403 0.06058 0.06261 Eigenvalues --- 0.06698 0.06841 0.07494 0.07828 0.08354 Eigenvalues --- 0.08480 0.09783 0.09835 0.12125 0.15853 Eigenvalues --- 0.15860 0.16235 0.18542 0.31799 0.32601 Eigenvalues --- 0.35005 0.36378 0.36414 0.36418 0.36448 Eigenvalues --- 0.36826 0.36906 0.37524 0.39891 0.40475 Eigenvalues --- 0.41231 0.595671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 R13 R5 D45 1 0.39704 0.38613 0.27135 0.26391 -0.22947 D49 D44 A25 A31 D46 1 0.22031 -0.17986 0.17749 0.17505 0.16952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06165 -0.00138 -0.00084 0.00372 2 R2 -0.29456 -0.09206 -0.00036 0.00896 3 R3 -0.00211 -0.00121 0.01913 0.01479 4 R4 -0.00708 -0.00017 -0.01019 0.01922 5 R5 0.05316 0.26391 0.00294 0.02192 6 R6 -0.03170 -0.00951 0.00020 0.02294 7 R7 -0.00785 0.00080 0.00055 0.02357 8 R8 0.06112 -0.00403 -0.00062 0.02797 9 R9 -0.00785 0.00082 -0.00029 0.03933 10 R10 -0.28992 -0.09172 0.00644 0.04102 11 R11 -0.00212 -0.00139 0.00124 0.04568 12 R12 -0.00809 -0.00057 -0.00128 0.05012 13 R13 0.06449 0.27135 0.00027 0.05403 14 R14 0.08718 0.02744 0.00068 0.06058 15 R15 -0.00247 0.00358 -0.00395 0.06261 16 R16 -0.00206 -0.00326 0.00309 0.06698 17 R17 -0.00246 0.00325 0.00183 0.06841 18 R18 -0.00103 -0.00366 -0.00010 0.07494 19 R19 0.29661 0.38613 0.00012 0.07828 20 R20 0.30343 0.39704 0.00021 0.08354 21 A1 0.01293 -0.04959 -0.00022 0.08480 22 A2 -0.02645 -0.00529 -0.00053 0.09783 23 A3 -0.00538 -0.00715 -0.00029 0.09835 24 A4 0.01370 -0.02666 0.00012 0.12125 25 A5 0.01357 -0.01715 0.00003 0.15853 26 A6 0.14424 0.10401 0.00029 0.15860 27 A7 -0.00944 0.00540 -0.00112 0.16235 28 A8 -0.00374 -0.02945 0.00008 0.18542 29 A9 -0.00722 -0.00330 0.00028 0.31799 30 A10 -0.00239 -0.01319 0.00125 0.32601 31 A11 0.01126 0.01551 0.00313 0.35005 32 A12 -0.00784 -0.00344 0.00005 0.36378 33 A13 0.01156 0.01646 -0.00049 0.36414 34 A14 -0.00207 -0.01403 0.00001 0.36418 35 A15 0.00911 -0.05551 0.00096 0.36448 36 A16 -0.02565 -0.00670 -0.00001 0.36826 37 A17 -0.00320 -0.00582 0.00027 0.36906 38 A18 0.00656 -0.03975 0.00007 0.37524 39 A19 0.01902 -0.00692 0.00023 0.39891 40 A20 0.14149 0.10388 0.00037 0.40475 41 A21 -0.01189 0.00458 -0.00079 0.41231 42 A22 0.00421 -0.01474 0.00390 0.59567 43 A23 0.01934 0.00800 0.000001000.00000 44 A24 -0.00602 -0.14041 0.000001000.00000 45 A25 0.16186 0.17749 0.000001000.00000 46 A26 -0.02841 -0.01533 0.000001000.00000 47 A27 -0.04725 0.01002 0.000001000.00000 48 A28 0.03321 -0.00549 0.000001000.00000 49 A29 0.00924 -0.00594 0.000001000.00000 50 A30 0.00576 -0.12394 0.000001000.00000 51 A31 0.15919 0.17505 0.000001000.00000 52 A32 -0.02712 -0.01457 0.000001000.00000 53 A33 -0.04193 0.00471 0.000001000.00000 54 A34 0.02526 -0.00128 0.000001000.00000 55 A35 -0.17176 -0.16446 0.000001000.00000 56 A36 -0.12832 -0.12073 0.000001000.00000 57 A37 -0.16845 -0.16076 0.000001000.00000 58 A38 -0.12532 -0.11686 0.000001000.00000 59 D1 -0.02251 0.05330 0.000001000.00000 60 D2 -0.03933 0.06180 0.000001000.00000 61 D3 -0.00847 -0.00747 0.000001000.00000 62 D4 -0.02528 0.00103 0.000001000.00000 63 D5 -0.20078 -0.03926 0.000001000.00000 64 D6 -0.21759 -0.03076 0.000001000.00000 65 D7 -0.01163 0.04298 0.000001000.00000 66 D8 -0.02845 0.05148 0.000001000.00000 67 D9 0.00617 -0.02983 0.000001000.00000 68 D10 0.03073 0.04623 0.000001000.00000 69 D11 0.01181 0.03047 0.000001000.00000 70 D12 0.02422 0.00453 0.000001000.00000 71 D13 0.04879 0.08059 0.000001000.00000 72 D14 0.02987 0.06483 0.000001000.00000 73 D15 0.01431 -0.01917 0.000001000.00000 74 D16 0.03888 0.05688 0.000001000.00000 75 D17 0.01996 0.04112 0.000001000.00000 76 D18 0.00414 0.04958 0.000001000.00000 77 D19 0.03158 0.05395 0.000001000.00000 78 D20 0.00015 -0.00497 0.000001000.00000 79 D21 -0.01522 0.00546 0.000001000.00000 80 D22 0.01562 -0.01512 0.000001000.00000 81 D23 0.00025 -0.00469 0.000001000.00000 82 D24 0.02699 -0.04579 0.000001000.00000 83 D25 0.00858 0.00692 0.000001000.00000 84 D26 0.20010 0.04322 0.000001000.00000 85 D27 0.01682 -0.03404 0.000001000.00000 86 D28 0.04370 -0.05444 0.000001000.00000 87 D29 0.02529 -0.00172 0.000001000.00000 88 D30 0.21681 0.03458 0.000001000.00000 89 D31 0.03353 -0.04268 0.000001000.00000 90 D32 -0.00778 0.04859 0.000001000.00000 91 D33 -0.03597 -0.03273 0.000001000.00000 92 D34 -0.00383 -0.01316 0.000001000.00000 93 D35 -0.02431 0.01444 0.000001000.00000 94 D36 -0.05249 -0.06688 0.000001000.00000 95 D37 -0.02036 -0.04731 0.000001000.00000 96 D38 -0.01843 0.03564 0.000001000.00000 97 D39 -0.04662 -0.04568 0.000001000.00000 98 D40 -0.01448 -0.02611 0.000001000.00000 99 D41 0.00122 -0.03693 0.000001000.00000 100 D42 -0.02484 -0.04150 0.000001000.00000 101 D43 0.00038 -0.01137 0.000001000.00000 102 D44 -0.00062 -0.17986 0.000001000.00000 103 D45 -0.19051 -0.22947 0.000001000.00000 104 D46 0.01007 0.16952 0.000001000.00000 105 D47 0.00907 0.00104 0.000001000.00000 106 D48 -0.18082 -0.04857 0.000001000.00000 107 D49 0.20046 0.22031 0.000001000.00000 108 D50 0.19946 0.05182 0.000001000.00000 109 D51 0.00957 0.00221 0.000001000.00000 110 D52 -0.12917 -0.12372 0.000001000.00000 111 D53 -0.14414 -0.14062 0.000001000.00000 112 D54 0.06193 -0.07337 0.000001000.00000 113 D55 0.04695 -0.09026 0.000001000.00000 114 D56 0.11255 0.10474 0.000001000.00000 115 D57 0.13080 0.12921 0.000001000.00000 116 D58 -0.07819 0.05480 0.000001000.00000 117 D59 -0.05995 0.07927 0.000001000.00000 RFO step: Lambda0=3.897185261D-03 Lambda=-1.62027436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.02196049 RMS(Int)= 0.00047460 Iteration 2 RMS(Cart)= 0.00036979 RMS(Int)= 0.00031964 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00031964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55701 -0.00262 0.00000 -0.00273 -0.00291 2.55410 R2 4.33109 0.01110 0.00000 -0.00908 -0.00868 4.32241 R3 2.07417 0.00026 0.00000 -0.00031 -0.00031 2.07387 R4 2.07624 -0.00021 0.00000 0.00004 0.00019 2.07643 R5 4.43368 0.00650 0.00000 0.10800 0.10782 4.54150 R6 2.69877 0.00409 0.00000 -0.00133 -0.00167 2.69710 R7 2.08459 0.00019 0.00000 0.00016 0.00016 2.08475 R8 2.55707 -0.00256 0.00000 -0.00341 -0.00360 2.55346 R9 2.08460 0.00020 0.00000 0.00017 0.00017 2.08477 R10 4.33556 0.01095 0.00000 -0.00967 -0.00925 4.32631 R11 2.07424 0.00030 0.00000 -0.00035 -0.00035 2.07389 R12 2.07591 -0.00032 0.00000 -0.00006 0.00011 2.07602 R13 4.39290 0.00693 0.00000 0.11146 0.11127 4.50418 R14 2.53829 0.00331 0.00000 0.01135 0.01169 2.54998 R15 2.07860 0.00078 0.00000 0.00129 0.00129 2.07989 R16 2.06506 0.00113 0.00000 0.00005 0.00057 2.06562 R17 2.07855 0.00077 0.00000 0.00122 0.00122 2.07978 R18 2.06503 0.00113 0.00000 0.00006 0.00056 2.06559 R19 5.32164 0.00199 0.00000 0.14058 0.14025 5.46189 R20 5.28506 0.00212 0.00000 0.14461 0.14426 5.42932 A1 1.77443 -0.00103 0.00000 -0.01989 -0.01997 1.75446 A2 2.11181 0.00030 0.00000 -0.00168 -0.00192 2.10990 A3 2.13033 0.00088 0.00000 -0.00018 -0.00001 2.13032 A4 1.63135 -0.00087 0.00000 -0.01207 -0.01196 1.61939 A5 1.79412 -0.00037 0.00000 -0.00760 -0.00793 1.78620 A6 1.35032 -0.00164 0.00000 0.03265 0.03301 1.38333 A7 2.01305 -0.00040 0.00000 0.00146 0.00151 2.01456 A8 1.48893 0.00011 0.00000 -0.01039 -0.01027 1.47866 A9 2.15152 0.00125 0.00000 0.00049 0.00030 2.15183 A10 2.08914 0.00006 0.00000 -0.00326 -0.00316 2.08598 A11 2.03604 -0.00132 0.00000 0.00237 0.00245 2.03849 A12 2.15184 0.00123 0.00000 0.00034 0.00014 2.15198 A13 2.03622 -0.00134 0.00000 0.00264 0.00273 2.03895 A14 2.08854 0.00011 0.00000 -0.00338 -0.00329 2.08525 A15 1.77586 -0.00099 0.00000 -0.02186 -0.02196 1.75390 A16 2.10923 0.00038 0.00000 -0.00179 -0.00199 2.10724 A17 2.13144 0.00084 0.00000 0.00005 0.00025 2.13169 A18 1.62921 -0.00088 0.00000 -0.01683 -0.01665 1.61256 A19 1.79379 -0.00039 0.00000 -0.00416 -0.00446 1.78933 A20 1.34813 -0.00174 0.00000 0.03222 0.03258 1.38071 A21 2.01494 -0.00043 0.00000 0.00109 0.00107 2.01600 A22 1.48835 0.00022 0.00000 -0.00490 -0.00482 1.48353 A23 1.91572 -0.00049 0.00000 0.00165 0.00140 1.91712 A24 1.64331 -0.00158 0.00000 -0.05493 -0.05507 1.58825 A25 1.35902 -0.00155 0.00000 0.06024 0.06035 1.41937 A26 2.08064 0.00227 0.00000 -0.00105 -0.00159 2.07906 A27 2.16699 -0.00062 0.00000 0.00144 0.00061 2.16760 A28 2.00709 -0.00084 0.00000 -0.00209 -0.00083 2.00626 A29 1.92467 -0.00056 0.00000 -0.00360 -0.00384 1.92083 A30 1.62041 -0.00125 0.00000 -0.04810 -0.04822 1.57219 A31 1.38154 -0.00186 0.00000 0.05858 0.05870 1.44024 A32 2.07834 0.00223 0.00000 -0.00087 -0.00145 2.07690 A33 2.15905 -0.00021 0.00000 0.00085 0.00028 2.15933 A34 2.01541 -0.00119 0.00000 -0.00171 -0.00066 2.01476 A35 1.30505 0.00226 0.00000 -0.05383 -0.05335 1.25170 A36 0.92911 0.00223 0.00000 -0.03891 -0.03876 0.89035 A37 1.28493 0.00252 0.00000 -0.05184 -0.05142 1.23352 A38 0.91236 0.00249 0.00000 -0.03671 -0.03656 0.87580 D1 0.98402 0.00082 0.00000 0.02174 0.02197 1.00599 D2 -2.03128 0.00092 0.00000 0.02545 0.02571 -2.00558 D3 2.95316 -0.00027 0.00000 -0.00334 -0.00333 2.94982 D4 -0.06214 -0.00017 0.00000 0.00037 0.00040 -0.06175 D5 -0.45221 0.00329 0.00000 -0.00495 -0.00505 -0.45727 D6 2.81567 0.00338 0.00000 -0.00124 -0.00132 2.81435 D7 1.44155 0.00012 0.00000 0.01605 0.01581 1.45735 D8 -1.57375 0.00021 0.00000 0.01976 0.01954 -1.55422 D9 -0.83001 0.00044 0.00000 -0.01111 -0.01114 -0.84115 D10 -2.96782 -0.00128 0.00000 0.01349 0.01303 -2.95479 D11 1.30123 -0.00037 0.00000 0.00828 0.00853 1.30976 D12 -3.02712 0.00071 0.00000 0.00249 0.00240 -3.02472 D13 1.11825 -0.00101 0.00000 0.02709 0.02657 1.14482 D14 -0.89589 -0.00010 0.00000 0.02188 0.02207 -0.87382 D15 1.27499 0.00132 0.00000 -0.00504 -0.00521 1.26978 D16 -0.86283 -0.00040 0.00000 0.01957 0.01896 -0.84386 D17 -2.87696 0.00051 0.00000 0.01435 0.01446 -2.86250 D18 -1.90184 0.00017 0.00000 0.01648 0.01669 -1.88515 D19 2.27221 -0.00018 0.00000 0.01767 0.01791 2.29011 D20 -0.00378 0.00000 0.00000 -0.00181 -0.00181 -0.00559 D21 -3.02158 -0.00001 0.00000 0.00221 0.00224 -3.01934 D22 3.01508 -0.00001 0.00000 -0.00579 -0.00582 3.00926 D23 -0.00272 -0.00002 0.00000 -0.00177 -0.00177 -0.00449 D24 -0.98265 -0.00082 0.00000 -0.01903 -0.01925 -1.00190 D25 -2.95119 0.00022 0.00000 0.00313 0.00312 -2.94807 D26 0.45198 -0.00338 0.00000 0.00599 0.00610 0.45808 D27 -1.44158 -0.00004 0.00000 -0.01263 -0.01240 -1.45399 D28 2.03162 -0.00090 0.00000 -0.02276 -0.02299 2.00862 D29 0.06308 0.00013 0.00000 -0.00059 -0.00063 0.06245 D30 -2.81694 -0.00347 0.00000 0.00227 0.00235 -2.81459 D31 1.57268 -0.00013 0.00000 -0.01635 -0.01615 1.55653 D32 0.83782 -0.00058 0.00000 0.01743 0.01756 0.85538 D33 2.98627 0.00104 0.00000 -0.00936 -0.00884 2.97743 D34 -1.29515 0.00052 0.00000 -0.00148 -0.00183 -1.29698 D35 3.03255 -0.00074 0.00000 0.00432 0.00447 3.03702 D36 -1.10219 0.00087 0.00000 -0.02248 -0.02193 -1.12412 D37 0.89958 0.00036 0.00000 -0.01459 -0.01492 0.88466 D38 -1.26789 -0.00139 0.00000 0.01085 0.01113 -1.25676 D39 0.88055 0.00022 0.00000 -0.01595 -0.01526 0.86529 D40 2.88232 -0.00029 0.00000 -0.00806 -0.00825 2.87407 D41 1.90796 -0.00002 0.00000 -0.01136 -0.01162 1.89634 D42 -2.26856 0.00042 0.00000 -0.01221 -0.01251 -2.28107 D43 -0.00471 0.00008 0.00000 -0.00384 -0.00388 -0.00859 D44 1.83528 -0.00068 0.00000 -0.06755 -0.06759 1.76769 D45 -1.58084 0.00287 0.00000 -0.07547 -0.07566 -1.65650 D46 -1.86880 0.00119 0.00000 0.06525 0.06527 -1.80353 D47 -0.02881 0.00043 0.00000 0.00155 0.00156 -0.02725 D48 2.83825 0.00398 0.00000 -0.00638 -0.00650 2.83175 D49 1.53996 -0.00241 0.00000 0.07342 0.07357 1.61353 D50 -2.90323 -0.00318 0.00000 0.00971 0.00986 -2.89337 D51 -0.03617 0.00038 0.00000 0.00178 0.00180 -0.03437 D52 -1.84634 0.00158 0.00000 -0.04077 -0.04118 -1.88751 D53 -1.96925 0.00176 0.00000 -0.04564 -0.04631 -2.01556 D54 1.55232 -0.00232 0.00000 -0.03304 -0.03307 1.51925 D55 1.42941 -0.00213 0.00000 -0.03790 -0.03820 1.39121 D56 1.87167 -0.00187 0.00000 0.03311 0.03352 1.90519 D57 1.99790 -0.00198 0.00000 0.04101 0.04166 2.03956 D58 -1.53547 0.00206 0.00000 0.02554 0.02560 -1.50987 D59 -1.40924 0.00194 0.00000 0.03344 0.03374 -1.37550 Item Value Threshold Converged? Maximum Force 0.011097 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.098775 0.001800 NO RMS Displacement 0.022059 0.001200 NO Predicted change in Energy=-6.762528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600938 1.312607 0.796136 2 6 0 -2.661382 0.651427 0.281316 3 6 0 -2.782052 -0.770590 0.299505 4 6 0 -1.844503 -1.587971 0.827448 5 6 0 -0.014071 -0.971417 -0.401642 6 6 0 0.101825 0.372977 -0.407824 7 1 0 -1.458872 2.384150 0.606411 8 1 0 -0.987098 0.891130 1.604173 9 1 0 -3.424547 1.208087 -0.288569 10 1 0 -3.631686 -1.205209 -0.253948 11 1 0 -1.888047 -2.672006 0.661990 12 1 0 -1.162171 -1.257795 1.622615 13 1 0 0.646794 -1.563015 0.250011 14 1 0 -0.541099 -1.546107 -1.167670 15 1 0 0.837428 0.848134 0.258784 16 1 0 -0.296218 1.012710 -1.199714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351570 0.000000 3 C 2.445687 1.427244 0.000000 4 C 2.910955 2.445498 1.351235 0.000000 5 C 3.028132 3.179357 2.862457 2.289384 0.000000 6 C 2.287318 2.861426 3.181950 3.026451 1.349394 7 H 1.097444 2.134021 3.434732 3.996913 3.789914 8 H 1.098802 2.147239 2.772243 2.735761 2.905023 9 H 2.124396 1.103204 2.161895 3.399996 4.048996 10 H 3.400885 2.162197 1.103214 2.123664 3.628169 11 H 3.997195 3.433390 2.132141 1.097453 2.745014 12 H 2.735425 2.773418 2.147558 1.098583 2.344731 13 H 3.690495 3.981051 3.519571 2.557463 1.100629 14 H 3.626574 3.379988 2.788530 2.383508 1.093081 15 H 2.539707 3.504408 3.965169 3.667526 2.114706 16 H 2.403257 2.813889 3.406932 3.642816 2.157147 6 7 8 9 10 6 C 0.000000 7 H 2.740304 0.000000 8 H 2.345713 1.856666 0.000000 9 H 3.625869 2.459266 3.102271 0.000000 10 H 4.056285 4.283087 3.852415 2.422417 0.000000 11 H 3.791571 5.074642 3.794121 4.280130 2.455751 12 H 2.894785 3.792685 2.156123 3.853770 3.102058 13 H 2.116082 4.487869 3.244409 4.954280 4.322892 14 H 2.161851 4.408695 3.717816 4.083219 3.240807 15 H 1.100570 2.784454 2.267337 4.312029 4.944906 16 H 1.093063 2.548470 2.890307 3.264168 4.115700 11 12 13 14 15 11 H 0.000000 12 H 1.857334 0.000000 13 H 2.797321 2.291191 0.000000 14 H 2.535661 2.873073 1.849648 0.000000 15 H 4.470143 3.208328 2.418690 3.109260 0.000000 16 H 4.424589 3.724326 3.102473 2.570708 1.854577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451672 -1.457183 0.483984 2 6 0 1.290635 -0.715944 -0.273280 3 6 0 1.295309 0.711286 -0.269279 4 6 0 0.457267 1.453765 0.487191 5 6 0 -1.566879 0.677732 -0.248938 6 6 0 -1.570273 -0.671637 -0.241606 7 1 0 0.354527 -2.538472 0.323493 8 1 0 0.028678 -1.080101 1.425392 9 1 0 1.928635 -1.213295 -1.023385 10 1 0 1.939779 1.209076 -1.013554 11 1 0 0.368971 2.536146 0.328892 12 1 0 0.026442 1.076021 1.424519 13 1 0 -2.088500 1.219054 0.554970 14 1 0 -1.298476 1.286673 -1.116104 15 1 0 -2.072979 -1.199424 0.583004 16 1 0 -1.333468 -1.283797 -1.115660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3237843 3.5458114 2.2690292 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7530695391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000219 -0.004582 0.003974 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.102223455397 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016530082 0.006720232 0.014414493 2 6 0.000499164 0.004322484 -0.000137607 3 6 -0.000458735 -0.003970989 -0.000277073 4 6 -0.017251221 -0.003898999 0.014928504 5 6 0.020197261 0.009498701 -0.011036275 6 6 0.018523329 -0.014044939 -0.011074095 7 1 0.000904647 0.000404633 0.000298818 8 1 0.002748173 -0.000474155 -0.001690884 9 1 0.000499349 -0.001121253 -0.002322114 10 1 0.000639839 0.001023817 -0.002397276 11 1 0.000991258 -0.000654495 0.000458107 12 1 0.002912055 -0.000050431 -0.001723524 13 1 -0.004268156 -0.002359604 0.002634401 14 1 -0.002714242 0.000555396 -0.002339603 15 1 -0.002858926 0.003238267 0.001254456 16 1 -0.003833714 0.000811336 -0.000990330 ------------------------------------------------------------------- Cartesian Forces: Max 0.020197261 RMS 0.007215652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010890434 RMS 0.002068436 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00893 0.01569 0.01992 0.02206 Eigenvalues --- 0.02303 0.02366 0.02867 0.03954 0.04198 Eigenvalues --- 0.04541 0.05003 0.05254 0.06226 0.06396 Eigenvalues --- 0.06814 0.06974 0.07557 0.07829 0.08223 Eigenvalues --- 0.08288 0.09685 0.09746 0.12132 0.15844 Eigenvalues --- 0.15872 0.16235 0.18473 0.31641 0.32502 Eigenvalues --- 0.35026 0.36378 0.36417 0.36418 0.36448 Eigenvalues --- 0.36826 0.36907 0.37484 0.39828 0.40395 Eigenvalues --- 0.41223 0.594941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 D45 D49 R13 1 0.37888 0.36732 -0.25173 0.23388 0.22835 R5 A25 A31 A35 A37 1 0.22397 0.18413 0.18332 -0.17093 -0.16878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06592 0.02269 -0.00536 0.00229 2 R2 -0.31051 -0.14670 -0.00046 0.00893 3 R3 -0.00265 0.00017 0.01528 0.01569 4 R4 -0.00656 0.00189 0.01132 0.01992 5 R5 0.02252 0.22397 0.00440 0.02206 6 R6 -0.03606 -0.01471 0.00039 0.02303 7 R7 -0.00888 0.00201 0.00070 0.02366 8 R8 0.06525 0.02319 -0.00061 0.02867 9 R9 -0.00888 0.00216 -0.00004 0.03954 10 R10 -0.30636 -0.14654 0.00603 0.04198 11 R11 -0.00265 0.00026 -0.00115 0.04541 12 R12 -0.00747 0.00169 -0.00118 0.05003 13 R13 0.03376 0.22835 -0.00010 0.05254 14 R14 0.09202 -0.02302 -0.00054 0.06226 15 R15 -0.00332 0.00078 -0.00340 0.06396 16 R16 -0.00052 -0.00695 0.00289 0.06814 17 R17 -0.00330 0.00022 0.00126 0.06974 18 R18 0.00051 -0.00731 -0.00018 0.07557 19 R19 0.26650 0.36732 0.00012 0.07829 20 R20 0.27324 0.37888 0.00000 0.08223 21 A1 0.01858 -0.04358 -0.00038 0.08288 22 A2 -0.02743 -0.00546 -0.00027 0.09685 23 A3 -0.00662 -0.00999 -0.00066 0.09746 24 A4 0.01914 -0.01788 0.00006 0.12132 25 A5 0.01556 -0.01481 -0.00003 0.15844 26 A6 0.14553 0.11537 -0.00037 0.15872 27 A7 -0.01008 0.00290 -0.00036 0.16235 28 A8 -0.00003 -0.02744 -0.00007 0.18473 29 A9 -0.00833 -0.01154 -0.00072 0.31641 30 A10 -0.00211 -0.00869 -0.00198 0.32502 31 A11 0.01243 0.01827 -0.00390 0.35026 32 A12 -0.00921 -0.01119 -0.00002 0.36378 33 A13 0.01282 0.01858 0.00040 0.36417 34 A14 -0.00162 -0.00945 0.00012 0.36418 35 A15 0.01516 -0.05042 0.00078 0.36448 36 A16 -0.02644 -0.00690 -0.00001 0.36826 37 A17 -0.00444 -0.00837 0.00096 0.36907 38 A18 0.01343 -0.03245 0.00016 0.37484 39 A19 0.02022 -0.00542 0.00114 0.39828 40 A20 0.14304 0.11680 0.00074 0.40395 41 A21 -0.01285 0.00190 0.00095 0.41223 42 A22 0.00644 -0.01366 0.00190 0.59494 43 A23 0.01904 0.01615 0.000001000.00000 44 A24 0.00870 -0.11972 0.000001000.00000 45 A25 0.15652 0.18413 0.000001000.00000 46 A26 -0.02842 -0.02718 0.000001000.00000 47 A27 -0.05361 0.00786 0.000001000.00000 48 A28 0.03583 -0.00212 0.000001000.00000 49 A29 0.00974 0.00467 0.000001000.00000 50 A30 0.01966 -0.10598 0.000001000.00000 51 A31 0.15365 0.18332 0.000001000.00000 52 A32 -0.02737 -0.02718 0.000001000.00000 53 A33 -0.04737 0.00086 0.000001000.00000 54 A34 0.02716 0.00413 0.000001000.00000 55 A35 -0.16473 -0.17093 0.000001000.00000 56 A36 -0.12414 -0.12829 0.000001000.00000 57 A37 -0.16146 -0.16878 0.000001000.00000 58 A38 -0.12110 -0.12561 0.000001000.00000 59 D1 -0.02713 0.03829 0.000001000.00000 60 D2 -0.04672 0.05542 0.000001000.00000 61 D3 -0.00639 -0.01365 0.000001000.00000 62 D4 -0.02599 0.00347 0.000001000.00000 63 D5 -0.21026 -0.07076 0.000001000.00000 64 D6 -0.22985 -0.05363 0.000001000.00000 65 D7 -0.01772 0.02900 0.000001000.00000 66 D8 -0.03732 0.04613 0.000001000.00000 67 D9 0.00721 -0.02629 0.000001000.00000 68 D10 0.02642 0.04751 0.000001000.00000 69 D11 0.01128 0.03925 0.000001000.00000 70 D12 0.02385 0.00267 0.000001000.00000 71 D13 0.04306 0.07646 0.000001000.00000 72 D14 0.02792 0.06821 0.000001000.00000 73 D15 0.01337 -0.01986 0.000001000.00000 74 D16 0.03257 0.05394 0.000001000.00000 75 D17 0.01743 0.04568 0.000001000.00000 76 D18 0.00151 0.05447 0.000001000.00000 77 D19 0.03056 0.05860 0.000001000.00000 78 D20 0.00056 -0.00507 0.000001000.00000 79 D21 -0.01755 0.01421 0.000001000.00000 80 D22 0.01870 -0.02356 0.000001000.00000 81 D23 0.00060 -0.00428 0.000001000.00000 82 D24 0.03093 -0.03206 0.000001000.00000 83 D25 0.00649 0.01356 0.000001000.00000 84 D26 0.20942 0.07473 0.000001000.00000 85 D27 0.02205 -0.02155 0.000001000.00000 86 D28 0.05047 -0.04989 0.000001000.00000 87 D29 0.02603 -0.00427 0.000001000.00000 88 D30 0.22896 0.05691 0.000001000.00000 89 D31 0.04160 -0.03938 0.000001000.00000 90 D32 -0.00976 0.05008 0.000001000.00000 91 D33 -0.03236 -0.02765 0.000001000.00000 92 D34 -0.00563 -0.02021 0.000001000.00000 93 D35 -0.02488 0.02027 0.000001000.00000 94 D36 -0.04747 -0.05746 0.000001000.00000 95 D37 -0.02074 -0.05003 0.000001000.00000 96 D38 -0.01786 0.04122 0.000001000.00000 97 D39 -0.04045 -0.03651 0.000001000.00000 98 D40 -0.01372 -0.02907 0.000001000.00000 99 D41 0.00197 -0.04046 0.000001000.00000 100 D42 -0.02563 -0.04484 0.000001000.00000 101 D43 0.00089 -0.01478 0.000001000.00000 102 D44 0.01821 -0.15682 0.000001000.00000 103 D45 -0.18168 -0.25173 0.000001000.00000 104 D46 -0.00828 0.13759 0.000001000.00000 105 D47 0.00904 -0.00444 0.000001000.00000 106 D48 -0.19085 -0.09935 0.000001000.00000 107 D49 0.19209 0.23388 0.000001000.00000 108 D50 0.20941 0.09185 0.000001000.00000 109 D51 0.00952 -0.00306 0.000001000.00000 110 D52 -0.12380 -0.14248 0.000001000.00000 111 D53 -0.13979 -0.16352 0.000001000.00000 112 D54 0.07753 -0.04613 0.000001000.00000 113 D55 0.06155 -0.06716 0.000001000.00000 114 D56 0.10890 0.12688 0.000001000.00000 115 D57 0.12748 0.15658 0.000001000.00000 116 D58 -0.09208 0.03042 0.000001000.00000 117 D59 -0.07350 0.06012 0.000001000.00000 RFO step: Lambda0=6.628155290D-03 Lambda=-1.34781201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.02058258 RMS(Int)= 0.00039390 Iteration 2 RMS(Cart)= 0.00034210 RMS(Int)= 0.00023966 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55410 0.00027 0.00000 0.00307 0.00301 2.55710 R2 4.32241 0.01089 0.00000 0.02348 0.02371 4.34611 R3 2.07387 0.00046 0.00000 0.00062 0.00062 2.07449 R4 2.07643 0.00006 0.00000 0.00102 0.00105 2.07748 R5 4.54150 0.00556 0.00000 0.12083 0.12067 4.66217 R6 2.69710 0.00307 0.00000 0.00131 0.00118 2.69828 R7 2.08475 0.00029 0.00000 0.00037 0.00037 2.08513 R8 2.55346 0.00082 0.00000 0.00449 0.00442 2.55789 R9 2.08477 0.00031 0.00000 0.00043 0.00043 2.08520 R10 4.32631 0.01063 0.00000 0.02107 0.02133 4.34763 R11 2.07389 0.00054 0.00000 0.00072 0.00072 2.07461 R12 2.07602 -0.00001 0.00000 0.00117 0.00120 2.07723 R13 4.50418 0.00595 0.00000 0.12482 0.12467 4.62885 R14 2.54998 -0.00321 0.00000 -0.00839 -0.00826 2.54172 R15 2.07989 0.00027 0.00000 -0.00006 -0.00006 2.07982 R16 2.06562 0.00084 0.00000 0.00111 0.00135 2.06697 R17 2.07978 0.00025 0.00000 -0.00010 -0.00010 2.07967 R18 2.06559 0.00093 0.00000 0.00151 0.00173 2.06732 R19 5.46189 0.00127 0.00000 0.13659 0.13649 5.59838 R20 5.42932 0.00141 0.00000 0.14106 0.14093 5.57025 A1 1.75446 -0.00099 0.00000 -0.02188 -0.02198 1.73248 A2 2.10990 0.00008 0.00000 -0.00126 -0.00153 2.10837 A3 2.13032 0.00109 0.00000 0.00445 0.00462 2.13494 A4 1.61939 -0.00103 0.00000 -0.01472 -0.01470 1.60470 A5 1.78620 -0.00017 0.00000 -0.00977 -0.00999 1.77621 A6 1.38333 -0.00181 0.00000 0.02545 0.02566 1.40899 A7 2.01456 -0.00040 0.00000 -0.00077 -0.00073 2.01383 A8 1.47866 0.00032 0.00000 -0.00902 -0.00895 1.46970 A9 2.15183 0.00054 0.00000 0.00100 0.00087 2.15270 A10 2.08598 0.00081 0.00000 0.00241 0.00245 2.08843 A11 2.03849 -0.00139 0.00000 -0.00436 -0.00431 2.03418 A12 2.15198 0.00051 0.00000 0.00080 0.00067 2.15265 A13 2.03895 -0.00145 0.00000 -0.00455 -0.00451 2.03444 A14 2.08525 0.00090 0.00000 0.00278 0.00283 2.08808 A15 1.75390 -0.00099 0.00000 -0.02385 -0.02397 1.72994 A16 2.10724 0.00022 0.00000 -0.00037 -0.00061 2.10663 A17 2.13169 0.00101 0.00000 0.00416 0.00434 2.13604 A18 1.61256 -0.00106 0.00000 -0.02023 -0.02010 1.59247 A19 1.78933 -0.00022 0.00000 -0.00732 -0.00749 1.78184 A20 1.38071 -0.00188 0.00000 0.02475 0.02497 1.40568 A21 2.01600 -0.00044 0.00000 -0.00136 -0.00136 2.01464 A22 1.48353 0.00040 0.00000 -0.00346 -0.00344 1.48009 A23 1.91712 0.00022 0.00000 0.00270 0.00260 1.91972 A24 1.58825 -0.00129 0.00000 -0.05608 -0.05612 1.53213 A25 1.41937 -0.00193 0.00000 0.05389 0.05401 1.47338 A26 2.07906 0.00175 0.00000 0.00466 0.00426 2.08332 A27 2.16760 -0.00041 0.00000 -0.00482 -0.00555 2.16206 A28 2.00626 -0.00063 0.00000 -0.00043 0.00067 2.00693 A29 1.92083 0.00022 0.00000 -0.00211 -0.00228 1.91855 A30 1.57219 -0.00097 0.00000 -0.04826 -0.04824 1.52395 A31 1.44024 -0.00229 0.00000 0.05098 0.05108 1.49132 A32 2.07690 0.00168 0.00000 0.00431 0.00387 2.08077 A33 2.15933 0.00003 0.00000 -0.00301 -0.00349 2.15584 A34 2.01476 -0.00098 0.00000 -0.00192 -0.00103 2.01373 A35 1.25170 0.00255 0.00000 -0.04425 -0.04402 1.20768 A36 0.89035 0.00236 0.00000 -0.03194 -0.03198 0.85838 A37 1.23352 0.00283 0.00000 -0.04129 -0.04110 1.19242 A38 0.87580 0.00265 0.00000 -0.02828 -0.02830 0.84750 D1 1.00599 0.00024 0.00000 0.02056 0.02062 1.02661 D2 -2.00558 0.00070 0.00000 0.02982 0.02991 -1.97567 D3 2.94982 -0.00064 0.00000 -0.00777 -0.00779 2.94203 D4 -0.06175 -0.00018 0.00000 0.00148 0.00150 -0.06025 D5 -0.45727 0.00286 0.00000 0.00319 0.00316 -0.45410 D6 2.81435 0.00332 0.00000 0.01244 0.01245 2.82680 D7 1.45735 -0.00040 0.00000 0.01151 0.01138 1.46873 D8 -1.55422 0.00006 0.00000 0.02077 0.02067 -1.53355 D9 -0.84115 0.00002 0.00000 -0.00987 -0.00980 -0.85095 D10 -2.95479 -0.00144 0.00000 0.00653 0.00620 -2.94859 D11 1.30976 -0.00073 0.00000 0.00461 0.00494 1.31470 D12 -3.02472 0.00039 0.00000 0.00394 0.00382 -3.02090 D13 1.14482 -0.00108 0.00000 0.02034 0.01982 1.16464 D14 -0.87382 -0.00037 0.00000 0.01842 0.01857 -0.85525 D15 1.26978 0.00106 0.00000 -0.00030 -0.00038 1.26940 D16 -0.84386 -0.00040 0.00000 0.01610 0.01561 -0.82825 D17 -2.86250 0.00031 0.00000 0.01418 0.01436 -2.84814 D18 -1.88515 -0.00019 0.00000 0.01408 0.01429 -1.87086 D19 2.29011 -0.00036 0.00000 0.01421 0.01445 2.30456 D20 -0.00559 0.00001 0.00000 -0.00188 -0.00187 -0.00746 D21 -3.01934 0.00028 0.00000 0.00677 0.00678 -3.01255 D22 3.00926 -0.00029 0.00000 -0.01045 -0.01043 2.99883 D23 -0.00449 -0.00002 0.00000 -0.00179 -0.00178 -0.00627 D24 -1.00190 -0.00027 0.00000 -0.01843 -0.01847 -1.02036 D25 -2.94807 0.00062 0.00000 0.00780 0.00782 -2.94025 D26 0.45808 -0.00299 0.00000 -0.00316 -0.00312 0.45496 D27 -1.45399 0.00045 0.00000 -0.00822 -0.00810 -1.46209 D28 2.00862 -0.00072 0.00000 -0.02781 -0.02788 1.98074 D29 0.06245 0.00017 0.00000 -0.00158 -0.00159 0.06085 D30 -2.81459 -0.00344 0.00000 -0.01254 -0.01254 -2.82713 D31 1.55653 0.00000 0.00000 -0.01761 -0.01752 1.53901 D32 0.85538 -0.00021 0.00000 0.01720 0.01720 0.87258 D33 2.97743 0.00119 0.00000 -0.00143 -0.00103 2.97639 D34 -1.29698 0.00085 0.00000 0.00432 0.00387 -1.29311 D35 3.03702 -0.00045 0.00000 0.00444 0.00462 3.04164 D36 -1.12412 0.00094 0.00000 -0.01418 -0.01361 -1.13773 D37 0.88466 0.00061 0.00000 -0.00844 -0.00871 0.87595 D38 -1.25676 -0.00117 0.00000 0.00775 0.00793 -1.24883 D39 0.86529 0.00022 0.00000 -0.01087 -0.01031 0.85498 D40 2.87407 -0.00011 0.00000 -0.00513 -0.00541 2.86867 D41 1.89634 0.00030 0.00000 -0.00699 -0.00722 1.88911 D42 -2.28107 0.00060 0.00000 -0.00579 -0.00607 -2.28715 D43 -0.00859 0.00005 0.00000 -0.00461 -0.00463 -0.01323 D44 1.76769 -0.00020 0.00000 -0.06386 -0.06392 1.70377 D45 -1.65650 0.00280 0.00000 -0.06676 -0.06679 -1.72329 D46 -1.80353 0.00065 0.00000 0.06130 0.06135 -1.74218 D47 -0.02725 0.00041 0.00000 0.00205 0.00206 -0.02519 D48 2.83175 0.00340 0.00000 -0.00085 -0.00081 2.83094 D49 1.61353 -0.00242 0.00000 0.06393 0.06391 1.67745 D50 -2.89337 -0.00266 0.00000 0.00467 0.00463 -2.88874 D51 -0.03437 0.00033 0.00000 0.00177 0.00176 -0.03261 D52 -1.88751 0.00104 0.00000 -0.03880 -0.03887 -1.92638 D53 -2.01556 0.00132 0.00000 -0.04188 -0.04222 -2.05778 D54 1.51925 -0.00225 0.00000 -0.03704 -0.03697 1.48228 D55 1.39121 -0.00197 0.00000 -0.04012 -0.04032 1.35088 D56 1.90519 -0.00125 0.00000 0.03087 0.03099 1.93618 D57 2.03956 -0.00148 0.00000 0.03808 0.03841 2.07797 D58 -1.50987 0.00204 0.00000 0.02899 0.02897 -1.48090 D59 -1.37550 0.00181 0.00000 0.03621 0.03639 -1.33911 Item Value Threshold Converged? Maximum Force 0.010890 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.089271 0.001800 NO RMS Displacement 0.020695 0.001200 NO Predicted change in Energy=-1.368915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599487 1.314451 0.815014 2 6 0 -2.653444 0.650118 0.286924 3 6 0 -2.774224 -0.772497 0.306721 4 6 0 -1.841801 -1.590766 0.848188 5 6 0 -0.027733 -0.967245 -0.422031 6 6 0 0.091757 0.372452 -0.426641 7 1 0 -1.453151 2.384329 0.617408 8 1 0 -0.991367 0.898409 1.630907 9 1 0 -3.406082 1.200828 -0.302780 10 1 0 -3.613866 -1.204449 -0.264244 11 1 0 -1.880288 -2.674604 0.677732 12 1 0 -1.164449 -1.262702 1.649346 13 1 0 0.599554 -1.562701 0.258597 14 1 0 -0.520991 -1.538088 -1.214004 15 1 0 0.798371 0.851174 0.268095 16 1 0 -0.269435 1.008403 -1.240211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353160 0.000000 3 C 2.448208 1.427870 0.000000 4 C 2.915494 2.448539 1.353574 0.000000 5 C 3.034275 3.164307 2.848196 2.300669 0.000000 6 C 2.299865 2.849983 3.172156 3.036126 1.345022 7 H 1.097771 2.134809 3.436176 4.000711 3.787518 8 H 1.099355 2.151845 2.779204 2.744427 2.936632 9 H 2.127477 1.103402 2.159803 3.400691 4.015969 10 H 3.401085 2.160003 1.103441 2.127665 3.597432 11 H 4.001282 3.435735 2.134194 1.097835 2.748912 12 H 2.743554 2.780680 2.152747 1.099221 2.381181 13 H 3.663794 3.934382 3.465417 2.511697 1.100595 14 H 3.662928 3.404171 2.824144 2.449479 1.093795 15 H 2.502693 3.457717 3.924441 3.642813 2.113142 16 H 2.467114 2.853770 3.440722 3.686384 2.151981 6 7 8 9 10 6 C 0.000000 7 H 2.743070 0.000000 8 H 2.383966 1.856982 0.000000 9 H 3.596725 2.461982 3.108287 0.000000 10 H 4.030464 4.280809 3.858900 2.414543 0.000000 11 H 3.793831 5.077291 3.803308 4.278835 2.460481 12 H 2.926005 3.801194 2.168110 3.860660 3.108836 13 H 2.114763 4.463339 3.235944 4.898710 4.260824 14 H 2.155357 4.428131 3.775088 4.081144 3.252574 15 H 1.100516 2.746259 2.250034 4.257415 4.896612 16 H 1.093979 2.597134 2.962533 3.279383 4.127281 11 12 13 14 15 11 H 0.000000 12 H 1.857398 0.000000 13 H 2.749840 2.266251 0.000000 14 H 2.591915 2.947652 1.850616 0.000000 15 H 4.446811 3.198280 2.422068 3.105786 0.000000 16 H 4.453975 3.782659 3.100346 2.559020 1.854702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452476 -1.461994 0.494496 2 6 0 1.273804 -0.724499 -0.288169 3 6 0 1.289082 0.703282 -0.283572 4 6 0 0.477564 1.453389 0.498056 5 6 0 -1.558831 0.685245 -0.247685 6 6 0 -1.574980 -0.659638 -0.236954 7 1 0 0.338710 -2.541373 0.329875 8 1 0 0.055986 -1.086417 1.448602 9 1 0 1.879761 -1.221709 -1.064760 10 1 0 1.910385 1.192611 -1.053067 11 1 0 0.388064 2.535674 0.337146 12 1 0 0.066091 1.081669 1.447160 13 1 0 -2.023354 1.237215 0.583494 14 1 0 -1.339821 1.285283 -1.135591 15 1 0 -2.031850 -1.184625 0.615568 16 1 0 -1.398658 -1.273041 -1.125457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2884040 3.5502654 2.2787654 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6835585106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000218 -0.005313 0.003424 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.100886395606 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017725270 0.005323801 0.011728783 2 6 0.002845926 0.005037114 0.001000693 3 6 0.002325281 -0.005682533 0.001168312 4 6 -0.018799823 -0.001734958 0.011894699 5 6 0.019397136 0.004076061 -0.010182968 6 6 0.018610238 -0.008441088 -0.010120908 7 1 0.000710760 0.000198237 0.000537162 8 1 0.002379486 -0.000742627 -0.002645709 9 1 0.000697633 -0.000799327 -0.001826854 10 1 0.000861448 0.000636118 -0.001864963 11 1 0.000765773 -0.000295104 0.000614979 12 1 0.002467024 0.000267005 -0.002671360 13 1 -0.003807052 -0.002423485 0.002091294 14 1 -0.003610667 0.000326883 -0.000949172 15 1 -0.002461490 0.003253695 0.000962489 16 1 -0.004656404 0.001000209 0.000263523 ------------------------------------------------------------------- Cartesian Forces: Max 0.019397136 RMS 0.006746490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009890806 RMS 0.001960087 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00453 0.00885 0.01380 0.01944 0.02199 Eigenvalues --- 0.02309 0.02374 0.02907 0.03948 0.04256 Eigenvalues --- 0.04422 0.04976 0.05234 0.06355 0.06525 Eigenvalues --- 0.06903 0.07093 0.07614 0.07847 0.08090 Eigenvalues --- 0.08207 0.09557 0.09699 0.12139 0.15823 Eigenvalues --- 0.15873 0.16219 0.18423 0.31581 0.32498 Eigenvalues --- 0.35014 0.36378 0.36418 0.36419 0.36448 Eigenvalues --- 0.36826 0.36908 0.37459 0.39774 0.40334 Eigenvalues --- 0.41233 0.594471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 R13 R5 D45 1 0.40709 0.38690 0.31837 0.30944 -0.22498 D49 D44 A25 A31 D46 1 0.19658 -0.19094 0.16923 0.16288 0.16176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06795 -0.00666 -0.00043 0.00453 2 R2 -0.32442 -0.00422 -0.00094 0.00885 3 R3 -0.00309 -0.00046 0.01752 0.01380 4 R4 -0.00601 0.00046 -0.00813 0.01944 5 R5 -0.00661 0.30944 0.00272 0.02199 6 R6 -0.03882 -0.00313 0.00032 0.02309 7 R7 -0.00954 0.00037 0.00044 0.02374 8 R8 0.06671 -0.01236 -0.00050 0.02907 9 R9 -0.00955 0.00008 0.00001 0.03948 10 R10 -0.32029 -0.00991 0.00484 0.04256 11 R11 -0.00311 -0.00095 0.00121 0.04422 12 R12 -0.00685 0.00007 -0.00047 0.04976 13 R13 0.00418 0.31837 -0.00035 0.05234 14 R14 0.09717 0.01189 -0.00055 0.06355 15 R15 -0.00370 0.00164 0.00283 0.06525 16 R16 0.00101 0.00073 -0.00354 0.06903 17 R17 -0.00367 0.00153 0.00090 0.07093 18 R18 0.00196 0.00086 -0.00047 0.07614 19 R19 0.23768 0.38690 0.00006 0.07847 20 R20 0.24395 0.40709 -0.00001 0.08090 21 A1 0.02339 -0.05620 -0.00030 0.08207 22 A2 -0.02720 -0.00471 -0.00016 0.09557 23 A3 -0.00708 -0.00147 -0.00084 0.09699 24 A4 0.02375 -0.02609 0.00006 0.12139 25 A5 0.01728 -0.02013 0.00007 0.15823 26 A6 0.14529 0.09121 0.00057 0.15873 27 A7 -0.00983 0.00439 -0.00057 0.16219 28 A8 0.00310 -0.02530 0.00009 0.18423 29 A9 -0.00882 -0.00107 -0.00023 0.31581 30 A10 -0.00269 -0.00617 0.00019 0.32498 31 A11 0.01393 0.00575 0.00175 0.35014 32 A12 -0.01005 -0.00349 0.00004 0.36378 33 A13 0.01453 0.00792 -0.00022 0.36418 34 A14 -0.00205 -0.00611 -0.00014 0.36419 35 A15 0.02027 -0.06212 0.00060 0.36448 36 A16 -0.02613 -0.00335 0.00003 0.36826 37 A17 -0.00475 -0.00319 0.00014 0.36908 38 A18 0.01948 -0.04684 -0.00043 0.37459 39 A19 0.02138 -0.01380 0.00061 0.39774 40 A20 0.14308 0.09334 0.00062 0.40334 41 A21 -0.01280 0.00416 -0.00200 0.41233 42 A22 0.00825 -0.00753 0.00318 0.59447 43 A23 0.01887 0.00203 0.000001000.00000 44 A24 0.02189 -0.14885 0.000001000.00000 45 A25 0.15047 0.16923 0.000001000.00000 46 A26 -0.02873 -0.00452 0.000001000.00000 47 A27 -0.05810 0.00138 0.000001000.00000 48 A28 0.03857 -0.00459 0.000001000.00000 49 A29 0.00998 -0.00968 0.000001000.00000 50 A30 0.03198 -0.12987 0.000001000.00000 51 A31 0.14766 0.16288 0.000001000.00000 52 A32 -0.02788 -0.00490 0.000001000.00000 53 A33 -0.05123 -0.00038 0.000001000.00000 54 A34 0.02943 -0.00262 0.000001000.00000 55 A35 -0.15756 -0.14349 0.000001000.00000 56 A36 -0.12000 -0.10610 0.000001000.00000 57 A37 -0.15462 -0.13677 0.000001000.00000 58 A38 -0.11724 -0.09667 0.000001000.00000 59 D1 -0.03097 0.05979 0.000001000.00000 60 D2 -0.05341 0.07246 0.000001000.00000 61 D3 -0.00412 -0.00561 0.000001000.00000 62 D4 -0.02656 0.00706 0.000001000.00000 63 D5 -0.21736 -0.01356 0.000001000.00000 64 D6 -0.23980 -0.00088 0.000001000.00000 65 D7 -0.02253 0.03927 0.000001000.00000 66 D8 -0.04497 0.05195 0.000001000.00000 67 D9 0.00793 -0.02044 0.000001000.00000 68 D10 0.02381 0.03726 0.000001000.00000 69 D11 0.01107 0.04022 0.000001000.00000 70 D12 0.02284 0.01191 0.000001000.00000 71 D13 0.03871 0.06961 0.000001000.00000 72 D14 0.02597 0.07256 0.000001000.00000 73 D15 0.01185 -0.00846 0.000001000.00000 74 D16 0.02773 0.04924 0.000001000.00000 75 D17 0.01499 0.05220 0.000001000.00000 76 D18 -0.00036 0.06080 0.000001000.00000 77 D19 0.02937 0.06245 0.000001000.00000 78 D20 0.00101 -0.00692 0.000001000.00000 79 D21 -0.01963 0.00770 0.000001000.00000 80 D22 0.02164 -0.02010 0.000001000.00000 81 D23 0.00100 -0.00547 0.000001000.00000 82 D24 0.03429 -0.05548 0.000001000.00000 83 D25 0.00420 0.00562 0.000001000.00000 84 D26 0.21645 0.01650 0.000001000.00000 85 D27 0.02625 -0.03087 0.000001000.00000 86 D28 0.05673 -0.06949 0.000001000.00000 87 D29 0.02665 -0.00839 0.000001000.00000 88 D30 0.23890 0.00250 0.000001000.00000 89 D31 0.04869 -0.04487 0.000001000.00000 90 D32 -0.01171 0.06190 0.000001000.00000 91 D33 -0.03072 -0.00211 0.000001000.00000 92 D34 -0.00800 -0.00299 0.000001000.00000 93 D35 -0.02512 0.03069 0.000001000.00000 94 D36 -0.04413 -0.03331 0.000001000.00000 95 D37 -0.02141 -0.03420 0.000001000.00000 96 D38 -0.01721 0.05109 0.000001000.00000 97 D39 -0.03622 -0.01291 0.000001000.00000 98 D40 -0.01350 -0.01380 0.000001000.00000 99 D41 0.00167 -0.02977 0.000001000.00000 100 D42 -0.02662 -0.02856 0.000001000.00000 101 D43 0.00158 -0.02294 0.000001000.00000 102 D44 0.03459 -0.19094 0.000001000.00000 103 D45 -0.17173 -0.22498 0.000001000.00000 104 D46 -0.02415 0.16176 0.000001000.00000 105 D47 0.00886 -0.00623 0.000001000.00000 106 D48 -0.19746 -0.04028 0.000001000.00000 107 D49 0.18251 0.19658 0.000001000.00000 108 D50 0.21552 0.02858 0.000001000.00000 109 D51 0.00919 -0.00547 0.000001000.00000 110 D52 -0.11676 -0.11772 0.000001000.00000 111 D53 -0.13376 -0.12875 0.000001000.00000 112 D54 0.09068 -0.08424 0.000001000.00000 113 D55 0.07368 -0.09527 0.000001000.00000 114 D56 0.10370 0.09877 0.000001000.00000 115 D57 0.12247 0.12790 0.000001000.00000 116 D58 -0.10339 0.06555 0.000001000.00000 117 D59 -0.08462 0.09469 0.000001000.00000 RFO step: Lambda0=4.573877330D-03 Lambda=-1.40310936D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.033 Iteration 1 RMS(Cart)= 0.02177023 RMS(Int)= 0.00044644 Iteration 2 RMS(Cart)= 0.00036219 RMS(Int)= 0.00029232 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55710 -0.00260 0.00000 -0.00336 -0.00353 2.55357 R2 4.34611 0.00989 0.00000 0.00857 0.00900 4.35512 R3 2.07449 0.00019 0.00000 -0.00012 -0.00012 2.07437 R4 2.07748 -0.00033 0.00000 0.00016 0.00025 2.07773 R5 4.66217 0.00495 0.00000 0.11516 0.11492 4.77709 R6 2.69828 0.00352 0.00000 -0.00024 -0.00054 2.69774 R7 2.08513 0.00010 0.00000 0.00007 0.00007 2.08519 R8 2.55789 -0.00302 0.00000 -0.00533 -0.00550 2.55239 R9 2.08520 0.00006 0.00000 -0.00004 -0.00004 2.08516 R10 4.34763 0.00975 0.00000 0.00623 0.00672 4.35436 R11 2.07461 0.00017 0.00000 -0.00029 -0.00029 2.07431 R12 2.07723 -0.00044 0.00000 0.00004 0.00015 2.07738 R13 4.62885 0.00530 0.00000 0.11866 0.11840 4.74725 R14 2.54172 0.00133 0.00000 0.00476 0.00507 2.54679 R15 2.07982 0.00043 0.00000 0.00056 0.00056 2.08038 R16 2.06697 0.00057 0.00000 0.00074 0.00118 2.06815 R17 2.07967 0.00044 0.00000 0.00054 0.00054 2.08022 R18 2.06732 0.00055 0.00000 0.00085 0.00127 2.06859 R19 5.59838 0.00059 0.00000 0.13797 0.13773 5.73611 R20 5.57025 0.00072 0.00000 0.14523 0.14496 5.71522 A1 1.73248 -0.00068 0.00000 -0.02073 -0.02077 1.71172 A2 2.10837 0.00026 0.00000 -0.00159 -0.00181 2.10656 A3 2.13494 0.00071 0.00000 0.00046 0.00061 2.13555 A4 1.60470 -0.00062 0.00000 -0.01032 -0.01032 1.59438 A5 1.77621 -0.00020 0.00000 -0.00767 -0.00796 1.76825 A6 1.40899 -0.00183 0.00000 0.03020 0.03047 1.43946 A7 2.01383 -0.00031 0.00000 0.00136 0.00141 2.01524 A8 1.46970 0.00024 0.00000 -0.00886 -0.00871 1.46099 A9 2.15270 0.00095 0.00000 0.00037 0.00016 2.15286 A10 2.08843 0.00014 0.00000 -0.00159 -0.00149 2.08694 A11 2.03418 -0.00109 0.00000 0.00067 0.00076 2.03494 A12 2.15265 0.00101 0.00000 -0.00055 -0.00075 2.15191 A13 2.03444 -0.00111 0.00000 0.00142 0.00151 2.03595 A14 2.08808 0.00011 0.00000 -0.00149 -0.00140 2.08668 A15 1.72994 -0.00057 0.00000 -0.02275 -0.02285 1.70709 A16 2.10663 0.00030 0.00000 -0.00094 -0.00115 2.10548 A17 2.13604 0.00067 0.00000 -0.00028 -0.00010 2.13594 A18 1.59247 -0.00055 0.00000 -0.01773 -0.01762 1.57484 A19 1.78184 -0.00028 0.00000 -0.00555 -0.00577 1.77607 A20 1.40568 -0.00189 0.00000 0.03082 0.03110 1.43678 A21 2.01464 -0.00031 0.00000 0.00127 0.00128 2.01592 A22 1.48009 0.00025 0.00000 -0.00247 -0.00241 1.47768 A23 1.91972 -0.00041 0.00000 0.00022 -0.00005 1.91967 A24 1.53213 -0.00085 0.00000 -0.05451 -0.05450 1.47763 A25 1.47338 -0.00188 0.00000 0.05839 0.05847 1.53185 A26 2.08332 0.00186 0.00000 0.00030 -0.00018 2.08313 A27 2.16206 -0.00030 0.00000 -0.00043 -0.00124 2.16081 A28 2.00693 -0.00079 0.00000 -0.00161 -0.00041 2.00652 A29 1.91855 -0.00042 0.00000 -0.00402 -0.00424 1.91431 A30 1.52395 -0.00064 0.00000 -0.04741 -0.04740 1.47655 A31 1.49132 -0.00215 0.00000 0.05578 0.05586 1.54718 A32 2.08077 0.00187 0.00000 0.00014 -0.00037 2.08040 A33 2.15584 0.00002 0.00000 -0.00052 -0.00110 2.15474 A34 2.01373 -0.00108 0.00000 -0.00139 -0.00038 2.01334 A35 1.20768 0.00240 0.00000 -0.04868 -0.04833 1.15935 A36 0.85838 0.00224 0.00000 -0.03581 -0.03575 0.82262 A37 1.19242 0.00263 0.00000 -0.04600 -0.04571 1.14671 A38 0.84750 0.00246 0.00000 -0.03210 -0.03201 0.81549 D1 1.02661 0.00049 0.00000 0.02214 0.02231 1.04892 D2 -1.97567 0.00055 0.00000 0.02694 0.02714 -1.94853 D3 2.94203 -0.00012 0.00000 -0.00222 -0.00223 2.93980 D4 -0.06025 -0.00006 0.00000 0.00258 0.00260 -0.05765 D5 -0.45410 0.00301 0.00000 -0.00093 -0.00102 -0.45512 D6 2.82680 0.00307 0.00000 0.00387 0.00381 2.83062 D7 1.46873 -0.00002 0.00000 0.01420 0.01400 1.48272 D8 -1.53355 0.00004 0.00000 0.01900 0.01882 -1.51472 D9 -0.85095 0.00052 0.00000 -0.00717 -0.00715 -0.85810 D10 -2.94859 -0.00117 0.00000 0.01190 0.01151 -2.93709 D11 1.31470 -0.00035 0.00000 0.01308 0.01333 1.32804 D12 -3.02090 0.00055 0.00000 0.00468 0.00459 -3.01631 D13 1.16464 -0.00114 0.00000 0.02375 0.02325 1.18789 D14 -0.85525 -0.00032 0.00000 0.02493 0.02508 -0.83017 D15 1.26940 0.00113 0.00000 -0.00206 -0.00220 1.26720 D16 -0.82825 -0.00056 0.00000 0.01701 0.01646 -0.81179 D17 -2.84814 0.00026 0.00000 0.01819 0.01829 -2.82985 D18 -1.87086 -0.00001 0.00000 0.02086 0.02103 -1.84983 D19 2.30456 -0.00033 0.00000 0.02126 0.02150 2.32606 D20 -0.00746 0.00003 0.00000 -0.00246 -0.00245 -0.00991 D21 -3.01255 -0.00003 0.00000 0.00285 0.00288 -3.00967 D22 2.99883 0.00005 0.00000 -0.00729 -0.00732 2.99151 D23 -0.00627 0.00000 0.00000 -0.00198 -0.00198 -0.00825 D24 -1.02036 -0.00055 0.00000 -0.02065 -0.02078 -1.04115 D25 -2.94025 0.00007 0.00000 0.00222 0.00223 -2.93802 D26 0.45496 -0.00308 0.00000 0.00180 0.00190 0.45686 D27 -1.46209 0.00002 0.00000 -0.01115 -0.01100 -1.47309 D28 1.98074 -0.00058 0.00000 -0.02590 -0.02605 1.95469 D29 0.06085 0.00004 0.00000 -0.00302 -0.00304 0.05781 D30 -2.82713 -0.00311 0.00000 -0.00344 -0.00336 -2.83049 D31 1.53901 -0.00001 0.00000 -0.01640 -0.01627 1.52274 D32 0.87258 -0.00060 0.00000 0.02182 0.02188 0.89446 D33 2.97639 0.00099 0.00000 0.00041 0.00086 2.97726 D34 -1.29311 0.00047 0.00000 0.00047 0.00011 -1.29300 D35 3.04164 -0.00059 0.00000 0.01054 0.01068 3.05232 D36 -1.13773 0.00101 0.00000 -0.01088 -0.01033 -1.14807 D37 0.87595 0.00049 0.00000 -0.01082 -0.01108 0.86487 D38 -1.24883 -0.00118 0.00000 0.01725 0.01749 -1.23134 D39 0.85498 0.00042 0.00000 -0.00416 -0.00353 0.85145 D40 2.86867 -0.00010 0.00000 -0.00410 -0.00428 2.86439 D41 1.88911 0.00017 0.00000 -0.00951 -0.00969 1.87942 D42 -2.28715 0.00051 0.00000 -0.00873 -0.00899 -2.29614 D43 -0.01323 0.00012 0.00000 -0.00807 -0.00810 -0.02133 D44 1.70377 -0.00010 0.00000 -0.06883 -0.06879 1.63498 D45 -1.72329 0.00317 0.00000 -0.07658 -0.07663 -1.79992 D46 -1.74218 0.00057 0.00000 0.05899 0.05894 -1.68325 D47 -0.02519 0.00036 0.00000 -0.00177 -0.00176 -0.02695 D48 2.83094 0.00363 0.00000 -0.00951 -0.00959 2.82135 D49 1.67745 -0.00273 0.00000 0.06692 0.06695 1.74439 D50 -2.88874 -0.00294 0.00000 0.00616 0.00625 -2.88249 D51 -0.03261 0.00033 0.00000 -0.00159 -0.00159 -0.03420 D52 -1.92638 0.00182 0.00000 -0.03991 -0.04028 -1.96666 D53 -2.05778 0.00211 0.00000 -0.04317 -0.04379 -2.10157 D54 1.48228 -0.00173 0.00000 -0.03257 -0.03263 1.44966 D55 1.35088 -0.00144 0.00000 -0.03582 -0.03614 1.31474 D56 1.93618 -0.00197 0.00000 0.03291 0.03328 1.96946 D57 2.07797 -0.00223 0.00000 0.04274 0.04335 2.12132 D58 -1.48090 0.00162 0.00000 0.02565 0.02572 -1.45518 D59 -1.33911 0.00136 0.00000 0.03549 0.03579 -1.30332 Item Value Threshold Converged? Maximum Force 0.009891 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.098262 0.001800 NO RMS Displacement 0.021880 0.001200 NO Predicted change in Energy=-1.940604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596652 1.312771 0.830805 2 6 0 -2.641389 0.647195 0.290875 3 6 0 -2.761841 -0.775123 0.313081 4 6 0 -1.836799 -1.589021 0.866401 5 6 0 -0.047256 -0.965925 -0.444610 6 6 0 0.078307 0.375918 -0.445178 7 1 0 -1.448632 2.381622 0.629280 8 1 0 -0.999799 0.900393 1.656989 9 1 0 -3.382776 1.196324 -0.314413 10 1 0 -3.591133 -1.210779 -0.270022 11 1 0 -1.872045 -2.672883 0.696401 12 1 0 -1.170127 -1.258242 1.675473 13 1 0 0.547556 -1.563315 0.263403 14 1 0 -0.502075 -1.535278 -1.261144 15 1 0 0.755122 0.852242 0.280636 16 1 0 -0.237097 1.011213 -1.278954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351292 0.000000 3 C 2.446426 1.427581 0.000000 4 C 2.911929 2.445251 1.350665 0.000000 5 C 3.036407 3.142073 2.824796 2.304227 0.000000 6 C 2.304629 2.830567 3.156944 3.041193 1.347705 7 H 1.097709 2.131999 3.433589 3.996611 3.784596 8 H 1.099485 2.150626 2.778171 2.742769 2.967693 9 H 2.124929 1.103437 2.160072 3.397427 3.977181 10 H 3.399717 2.160714 1.103418 2.124197 3.556614 11 H 3.997417 3.432093 2.130767 1.097680 2.746902 12 H 2.739616 2.777123 2.150133 1.099302 2.416825 13 H 3.632003 3.880268 3.402326 2.459556 1.100889 14 H 3.699423 3.427625 2.857019 2.512135 1.094418 15 H 2.458783 3.402709 3.875358 3.608453 2.115544 16 H 2.527927 2.894390 3.478492 3.731328 2.154355 6 7 8 9 10 6 C 0.000000 7 H 2.740228 0.000000 8 H 2.420020 1.857868 0.000000 9 H 3.559391 2.456909 3.106860 0.000000 10 H 4.001634 4.278363 3.858164 2.416511 0.000000 11 H 3.795032 5.072653 3.801559 4.274906 2.454992 12 H 2.954019 3.797459 2.165424 3.857507 3.106200 13 H 2.117287 4.436345 3.225872 4.837044 4.187788 14 H 2.157617 4.451042 3.833500 4.081223 3.260353 15 H 1.100804 2.705011 2.230788 4.194601 4.842438 16 H 1.094652 2.643330 3.035417 3.295437 4.147861 11 12 13 14 15 11 H 0.000000 12 H 1.858085 0.000000 13 H 2.696869 2.244426 0.000000 14 H 2.646308 3.024362 1.851150 0.000000 15 H 4.416037 3.179040 2.424520 3.107714 0.000000 16 H 4.488614 3.840523 3.102055 2.560302 1.855288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446858 -1.465572 0.501571 2 6 0 1.249178 -0.736610 -0.305206 3 6 0 1.280944 0.690602 -0.298566 4 6 0 0.503534 1.445800 0.507417 5 6 0 -1.543334 0.702473 -0.245748 6 6 0 -1.578871 -0.644660 -0.229074 7 1 0 0.315107 -2.542681 0.335918 8 1 0 0.086661 -1.088613 1.469573 9 1 0 1.819416 -1.239674 -1.104786 10 1 0 1.879432 1.176035 -1.088311 11 1 0 0.420181 2.528865 0.349544 12 1 0 0.118583 1.076575 1.468639 13 1 0 -1.947077 1.263630 0.611021 14 1 0 -1.378121 1.296085 -1.150226 15 1 0 -1.988165 -1.160175 0.653248 16 1 0 -1.475869 -1.262245 -1.126984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2634804 3.5719617 2.2970658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7340711584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000075 -0.006187 0.005482 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.100896862708 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015881377 0.006419942 0.011610013 2 6 0.000792855 0.004740987 0.000000014 3 6 -0.000316504 -0.004120708 -0.000402607 4 6 -0.016305009 -0.003935030 0.012528954 5 6 0.020103040 0.007040909 -0.009384861 6 6 0.018511621 -0.011586984 -0.009178801 7 1 0.000881291 0.000365668 0.000733937 8 1 0.002705096 -0.000788904 -0.003112434 9 1 0.000459298 -0.000907052 -0.001777296 10 1 0.000573474 0.000838301 -0.001890820 11 1 0.000929942 -0.000572668 0.000779946 12 1 0.002893862 0.000213218 -0.003058136 13 1 -0.003390203 -0.002217271 0.001411964 14 1 -0.004345825 0.000750047 0.000120051 15 1 -0.002084531 0.002999558 0.000355350 16 1 -0.005527031 0.000759988 0.001264726 ------------------------------------------------------------------- Cartesian Forces: Max 0.020103040 RMS 0.006679207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010238098 RMS 0.001932449 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00410 0.00879 0.01403 0.01965 0.02203 Eigenvalues --- 0.02314 0.02384 0.02950 0.03904 0.04236 Eigenvalues --- 0.04348 0.04930 0.05283 0.06459 0.06638 Eigenvalues --- 0.06979 0.07197 0.07662 0.07809 0.07934 Eigenvalues --- 0.08257 0.09467 0.09701 0.12196 0.15812 Eigenvalues --- 0.15883 0.16216 0.18358 0.31447 0.32430 Eigenvalues --- 0.34958 0.36378 0.36418 0.36419 0.36448 Eigenvalues --- 0.36826 0.36909 0.37414 0.39671 0.40219 Eigenvalues --- 0.41231 0.593881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 R13 R5 D45 1 0.39981 0.37454 0.31224 0.30391 -0.24515 D49 D44 A25 A31 D57 1 0.19486 -0.18626 0.17207 0.16486 0.15189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07102 0.01140 -0.00278 0.00410 2 R2 -0.33562 -0.00744 -0.00126 0.00879 3 R3 -0.00340 0.00064 0.01652 0.01403 4 R4 -0.00511 0.00225 -0.00860 0.01965 5 R5 -0.03697 0.30391 0.00297 0.02203 6 R6 -0.04139 -0.00156 0.00037 0.02314 7 R7 -0.01013 0.00135 -0.00043 0.02384 8 R8 0.06968 0.01572 -0.00052 0.02950 9 R9 -0.01012 0.00154 -0.00006 0.03904 10 R10 -0.33139 -0.01509 0.00069 0.04236 11 R11 -0.00339 0.00089 -0.00507 0.04348 12 R12 -0.00580 0.00268 -0.00014 0.04930 13 R13 -0.02651 0.31224 -0.00044 0.05283 14 R14 0.10023 -0.01340 -0.00044 0.06459 15 R15 -0.00417 0.00080 0.00282 0.06638 16 R16 0.00300 -0.00084 0.00369 0.06979 17 R17 -0.00414 0.00038 0.00054 0.07197 18 R18 0.00395 -0.00049 -0.00061 0.07662 19 R19 0.20607 0.37454 -0.00010 0.07809 20 R20 0.21124 0.39981 -0.00016 0.07934 21 A1 0.02857 -0.05424 0.00043 0.08257 22 A2 -0.02715 -0.00502 -0.00017 0.09467 23 A3 -0.00778 0.00021 -0.00092 0.09701 24 A4 0.02789 -0.01760 0.00002 0.12196 25 A5 0.01881 -0.01826 -0.00004 0.15812 26 A6 0.14431 0.09082 0.00031 0.15883 27 A7 -0.01065 0.00193 -0.00002 0.16216 28 A8 0.00647 -0.02465 -0.00019 0.18358 29 A9 -0.00913 -0.00264 -0.00056 0.31447 30 A10 -0.00267 -0.00344 -0.00183 0.32430 31 A11 0.01457 0.00398 -0.00288 0.34958 32 A12 -0.01068 -0.00506 -0.00003 0.36378 33 A13 0.01528 0.00451 0.00014 0.36418 34 A14 -0.00179 -0.00192 0.00022 0.36419 35 A15 0.02586 -0.06298 0.00066 0.36448 36 A16 -0.02594 -0.00079 -0.00001 0.36826 37 A17 -0.00535 -0.00222 0.00078 0.36909 38 A18 0.02552 -0.04598 0.00054 0.37414 39 A19 0.02229 -0.01378 0.00021 0.39671 40 A20 0.14221 0.09416 0.00029 0.40219 41 A21 -0.01398 0.00032 0.00073 0.41231 42 A22 0.01000 -0.00450 0.00268 0.59388 43 A23 0.01876 0.00579 0.000001000.00000 44 A24 0.03609 -0.13930 0.000001000.00000 45 A25 0.14277 0.17207 0.000001000.00000 46 A26 -0.02814 -0.00940 0.000001000.00000 47 A27 -0.06358 -0.00061 0.000001000.00000 48 A28 0.04061 -0.00341 0.000001000.00000 49 A29 0.01055 -0.00192 0.000001000.00000 50 A30 0.04520 -0.12079 0.000001000.00000 51 A31 0.14000 0.16486 0.000001000.00000 52 A32 -0.02755 -0.01143 0.000001000.00000 53 A33 -0.05585 -0.00290 0.000001000.00000 54 A34 0.03083 0.00008 0.000001000.00000 55 A35 -0.14886 -0.14331 0.000001000.00000 56 A36 -0.11421 -0.10821 0.000001000.00000 57 A37 -0.14622 -0.13607 0.000001000.00000 58 A38 -0.11181 -0.09613 0.000001000.00000 59 D1 -0.03531 0.04968 0.000001000.00000 60 D2 -0.05999 0.06715 0.000001000.00000 61 D3 -0.00267 -0.01069 0.000001000.00000 62 D4 -0.02735 0.00678 0.000001000.00000 63 D5 -0.22385 -0.02431 0.000001000.00000 64 D6 -0.24853 -0.00684 0.000001000.00000 65 D7 -0.02798 0.02824 0.000001000.00000 66 D8 -0.05267 0.04571 0.000001000.00000 67 D9 0.00811 -0.00898 0.000001000.00000 68 D10 0.02038 0.04648 0.000001000.00000 69 D11 0.00884 0.05691 0.000001000.00000 70 D12 0.02172 0.02007 0.000001000.00000 71 D13 0.03399 0.07553 0.000001000.00000 72 D14 0.02244 0.08596 0.000001000.00000 73 D15 0.01057 0.00262 0.000001000.00000 74 D16 0.02285 0.05808 0.000001000.00000 75 D17 0.01130 0.06851 0.000001000.00000 76 D18 -0.00421 0.07460 0.000001000.00000 77 D19 0.02655 0.07671 0.000001000.00000 78 D20 0.00156 -0.00908 0.000001000.00000 79 D21 -0.02133 0.01117 0.000001000.00000 80 D22 0.02431 -0.02661 0.000001000.00000 81 D23 0.00142 -0.00637 0.000001000.00000 82 D24 0.03812 -0.04695 0.000001000.00000 83 D25 0.00268 0.01232 0.000001000.00000 84 D26 0.22271 0.02526 0.000001000.00000 85 D27 0.03103 -0.02023 0.000001000.00000 86 D28 0.06292 -0.06727 0.000001000.00000 87 D29 0.02748 -0.00800 0.000001000.00000 88 D30 0.24751 0.00494 0.000001000.00000 89 D31 0.05584 -0.04055 0.000001000.00000 90 D32 -0.01467 0.06654 0.000001000.00000 91 D33 -0.02975 0.00626 0.000001000.00000 92 D34 -0.00935 -0.00598 0.000001000.00000 93 D35 -0.02672 0.04003 0.000001000.00000 94 D36 -0.04180 -0.02026 0.000001000.00000 95 D37 -0.02140 -0.03249 0.000001000.00000 96 D38 -0.01841 0.05683 0.000001000.00000 97 D39 -0.03349 -0.00345 0.000001000.00000 98 D40 -0.01309 -0.01569 0.000001000.00000 99 D41 0.00243 -0.03185 0.000001000.00000 100 D42 -0.02687 -0.02753 0.000001000.00000 101 D43 0.00286 -0.03363 0.000001000.00000 102 D44 0.05284 -0.18626 0.000001000.00000 103 D45 -0.15895 -0.24515 0.000001000.00000 104 D46 -0.04069 0.13685 0.000001000.00000 105 D47 0.00929 -0.01577 0.000001000.00000 106 D48 -0.20250 -0.07466 0.000001000.00000 107 D49 0.17124 0.19486 0.000001000.00000 108 D50 0.22123 0.04223 0.000001000.00000 109 D51 0.00944 -0.01666 0.000001000.00000 110 D52 -0.10918 -0.12902 0.000001000.00000 111 D53 -0.12703 -0.14254 0.000001000.00000 112 D54 0.10371 -0.07239 0.000001000.00000 113 D55 0.08586 -0.08591 0.000001000.00000 114 D56 0.09780 0.11349 0.000001000.00000 115 D57 0.11632 0.15189 0.000001000.00000 116 D58 -0.11489 0.05491 0.000001000.00000 117 D59 -0.09637 0.09331 0.000001000.00000 RFO step: Lambda0=5.498979452D-03 Lambda=-1.33484520D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.167 Iteration 1 RMS(Cart)= 0.02038863 RMS(Int)= 0.00036070 Iteration 2 RMS(Cart)= 0.00033073 RMS(Int)= 0.00020397 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55357 -0.00015 0.00000 0.00011 0.00004 2.55362 R2 4.35512 0.01024 0.00000 0.04741 0.04759 4.40271 R3 2.07437 0.00034 0.00000 0.00051 0.00051 2.07488 R4 2.07773 -0.00010 0.00000 0.00076 0.00073 2.07846 R5 4.77709 0.00433 0.00000 0.12813 0.12796 4.90505 R6 2.69774 0.00366 0.00000 0.00402 0.00393 2.70167 R7 2.08519 0.00021 0.00000 0.00018 0.00018 2.08538 R8 2.55239 0.00081 0.00000 0.00248 0.00244 2.55483 R9 2.08516 0.00024 0.00000 0.00024 0.00024 2.08540 R10 4.35436 0.00997 0.00000 0.04313 0.04340 4.39776 R11 2.07431 0.00041 0.00000 0.00064 0.00064 2.07495 R12 2.07738 -0.00015 0.00000 0.00108 0.00106 2.07844 R13 4.74725 0.00475 0.00000 0.13263 0.13244 4.87968 R14 2.54679 -0.00168 0.00000 -0.00351 -0.00342 2.54338 R15 2.08038 0.00028 0.00000 0.00007 0.00007 2.08045 R16 2.06815 0.00031 0.00000 0.00195 0.00208 2.07023 R17 2.08022 0.00025 0.00000 0.00003 0.00003 2.08025 R18 2.06859 0.00042 0.00000 0.00238 0.00251 2.07110 R19 5.73611 -0.00010 0.00000 0.12857 0.12856 5.86467 R20 5.71522 0.00013 0.00000 0.13774 0.13769 5.85290 A1 1.71172 -0.00059 0.00000 -0.02186 -0.02187 1.68985 A2 2.10656 0.00012 0.00000 -0.00128 -0.00150 2.10506 A3 2.13555 0.00088 0.00000 0.00512 0.00521 2.14076 A4 1.59438 -0.00069 0.00000 -0.01108 -0.01116 1.58322 A5 1.76825 0.00000 0.00000 -0.00846 -0.00866 1.75959 A6 1.43946 -0.00213 0.00000 0.01914 0.01925 1.45870 A7 2.01524 -0.00033 0.00000 -0.00053 -0.00051 2.01473 A8 1.46099 0.00043 0.00000 -0.00762 -0.00755 1.45344 A9 2.15286 0.00056 0.00000 0.00295 0.00280 2.15566 A10 2.08694 0.00056 0.00000 0.00201 0.00207 2.08901 A11 2.03494 -0.00115 0.00000 -0.00581 -0.00575 2.02920 A12 2.15191 0.00055 0.00000 0.00190 0.00179 2.15369 A13 2.03595 -0.00122 0.00000 -0.00584 -0.00579 2.03016 A14 2.08668 0.00065 0.00000 0.00298 0.00302 2.08970 A15 1.70709 -0.00063 0.00000 -0.02454 -0.02460 1.68249 A16 2.10548 0.00028 0.00000 0.00112 0.00088 2.10635 A17 2.13594 0.00078 0.00000 0.00365 0.00375 2.13968 A18 1.57484 -0.00069 0.00000 -0.02109 -0.02099 1.55385 A19 1.77607 -0.00008 0.00000 -0.00770 -0.00778 1.76829 A20 1.43678 -0.00214 0.00000 0.01962 0.01973 1.45652 A21 2.01592 -0.00037 0.00000 -0.00117 -0.00116 2.01476 A22 1.47768 0.00045 0.00000 -0.00036 -0.00039 1.47730 A23 1.91967 0.00010 0.00000 -0.00005 -0.00018 1.91949 A24 1.47763 -0.00058 0.00000 -0.05438 -0.05428 1.42335 A25 1.53185 -0.00230 0.00000 0.04907 0.04912 1.58097 A26 2.08313 0.00161 0.00000 0.00636 0.00593 2.08907 A27 2.16081 -0.00017 0.00000 -0.00494 -0.00550 2.15532 A28 2.00652 -0.00072 0.00000 -0.00087 0.00009 2.00661 A29 1.91431 0.00020 0.00000 -0.00291 -0.00304 1.91127 A30 1.47655 -0.00034 0.00000 -0.04635 -0.04625 1.43030 A31 1.54718 -0.00269 0.00000 0.04477 0.04480 1.59197 A32 2.08040 0.00154 0.00000 0.00544 0.00506 2.08546 A33 2.15474 0.00021 0.00000 -0.00303 -0.00342 2.15131 A34 2.01334 -0.00101 0.00000 -0.00202 -0.00127 2.01208 A35 1.15935 0.00275 0.00000 -0.03695 -0.03684 1.12251 A36 0.82262 0.00245 0.00000 -0.02731 -0.02740 0.79522 A37 1.14671 0.00306 0.00000 -0.03295 -0.03290 1.11381 A38 0.81549 0.00275 0.00000 -0.02134 -0.02138 0.79411 D1 1.04892 -0.00004 0.00000 0.02026 0.02029 1.06921 D2 -1.94853 0.00027 0.00000 0.02797 0.02802 -1.92051 D3 2.93980 -0.00039 0.00000 -0.00515 -0.00516 2.93464 D4 -0.05765 -0.00008 0.00000 0.00255 0.00257 -0.05508 D5 -0.45512 0.00277 0.00000 0.01069 0.01070 -0.44442 D6 2.83062 0.00308 0.00000 0.01840 0.01843 2.84905 D7 1.48272 -0.00047 0.00000 0.01026 0.01018 1.49290 D8 -1.51472 -0.00017 0.00000 0.01796 0.01791 -1.49682 D9 -0.85810 0.00024 0.00000 -0.00171 -0.00157 -0.85967 D10 -2.93709 -0.00130 0.00000 0.00929 0.00903 -2.92806 D11 1.32804 -0.00062 0.00000 0.01321 0.01352 1.34156 D12 -3.01631 0.00031 0.00000 0.00954 0.00949 -3.00682 D13 1.18789 -0.00123 0.00000 0.02054 0.02008 1.20798 D14 -0.83017 -0.00055 0.00000 0.02446 0.02458 -0.80559 D15 1.26720 0.00099 0.00000 0.00657 0.00656 1.27376 D16 -0.81179 -0.00055 0.00000 0.01757 0.01716 -0.79463 D17 -2.82985 0.00013 0.00000 0.02149 0.02165 -2.80820 D18 -1.84983 -0.00030 0.00000 0.02133 0.02149 -1.82833 D19 2.32606 -0.00048 0.00000 0.02107 0.02129 2.34735 D20 -0.00991 0.00003 0.00000 -0.00309 -0.00307 -0.01298 D21 -3.00967 0.00015 0.00000 0.00455 0.00455 -3.00512 D22 2.99151 -0.00015 0.00000 -0.01001 -0.00998 2.98153 D23 -0.00825 -0.00003 0.00000 -0.00237 -0.00237 -0.01061 D24 -1.04115 -0.00006 0.00000 -0.01967 -0.01965 -1.06079 D25 -2.93802 0.00035 0.00000 0.00576 0.00578 -2.93224 D26 0.45686 -0.00293 0.00000 -0.01139 -0.01138 0.44548 D27 -1.47309 0.00045 0.00000 -0.00728 -0.00728 -1.48037 D28 1.95469 -0.00033 0.00000 -0.02820 -0.02819 1.92650 D29 0.05781 0.00008 0.00000 -0.00277 -0.00276 0.05505 D30 -2.83049 -0.00320 0.00000 -0.01992 -0.01993 -2.85042 D31 1.52274 0.00019 0.00000 -0.01581 -0.01582 1.50692 D32 0.89446 -0.00049 0.00000 0.02115 0.02105 0.91551 D33 2.97726 0.00103 0.00000 0.00810 0.00844 2.98569 D34 -1.29300 0.00063 0.00000 0.00599 0.00559 -1.28741 D35 3.05232 -0.00043 0.00000 0.01163 0.01174 3.06406 D36 -1.14807 0.00109 0.00000 -0.00142 -0.00088 -1.14894 D37 0.86487 0.00069 0.00000 -0.00353 -0.00373 0.86114 D38 -1.23134 -0.00116 0.00000 0.01412 0.01420 -1.21714 D39 0.85145 0.00036 0.00000 0.00108 0.00158 0.85304 D40 2.86439 -0.00004 0.00000 -0.00103 -0.00126 2.86312 D41 1.87942 0.00030 0.00000 -0.00493 -0.00504 1.87439 D42 -2.29614 0.00063 0.00000 -0.00155 -0.00176 -2.29790 D43 -0.02133 0.00003 0.00000 -0.01127 -0.01126 -0.03259 D44 1.63498 0.00037 0.00000 -0.06711 -0.06710 1.56788 D45 -1.79992 0.00327 0.00000 -0.06578 -0.06570 -1.86562 D46 -1.68325 0.00001 0.00000 0.05250 0.05249 -1.63076 D47 -0.02695 0.00035 0.00000 -0.00335 -0.00334 -0.03029 D48 2.82135 0.00325 0.00000 -0.00202 -0.00195 2.81940 D49 1.74439 -0.00298 0.00000 0.05022 0.05013 1.79452 D50 -2.88249 -0.00264 0.00000 -0.00563 -0.00571 -2.88820 D51 -0.03420 0.00026 0.00000 -0.00430 -0.00431 -0.03851 D52 -1.96666 0.00155 0.00000 -0.03357 -0.03366 -2.00032 D53 -2.10157 0.00189 0.00000 -0.03466 -0.03499 -2.13656 D54 1.44966 -0.00167 0.00000 -0.03688 -0.03685 1.41280 D55 1.31474 -0.00132 0.00000 -0.03797 -0.03818 1.27656 D56 1.96946 -0.00160 0.00000 0.02733 0.02746 1.99692 D57 2.12132 -0.00198 0.00000 0.03763 0.03789 2.15921 D58 -1.45518 0.00158 0.00000 0.02978 0.02979 -1.42538 D59 -1.30332 0.00120 0.00000 0.04007 0.04023 -1.26309 Item Value Threshold Converged? Maximum Force 0.010238 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.087218 0.001800 NO RMS Displacement 0.020486 0.001200 NO Predicted change in Energy=-9.859364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601112 1.317612 0.850370 2 6 0 -2.635031 0.646256 0.296887 3 6 0 -2.755204 -0.778126 0.322048 4 6 0 -1.837579 -1.592451 0.890055 5 6 0 -0.056273 -0.963984 -0.469286 6 6 0 0.075988 0.375389 -0.464003 7 1 0 -1.451556 2.385067 0.641239 8 1 0 -1.006767 0.911353 1.681890 9 1 0 -3.365299 1.186946 -0.329331 10 1 0 -3.573765 -1.210774 -0.278443 11 1 0 -1.867692 -2.676523 0.718233 12 1 0 -1.172158 -1.260910 1.700606 13 1 0 0.502873 -1.570107 0.260103 14 1 0 -0.482930 -1.525997 -1.307298 15 1 0 0.720797 0.853253 0.289436 16 1 0 -0.200929 1.010109 -1.313484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351315 0.000000 3 C 2.450137 1.429664 0.000000 4 C 2.919925 2.449405 1.351959 0.000000 5 C 3.055110 3.135265 2.818684 2.327193 0.000000 6 C 2.329812 2.828771 3.156599 3.060654 1.345897 7 H 1.097981 2.131351 3.436157 4.003945 3.794235 8 H 1.099871 2.154009 2.785775 2.754321 3.007970 9 H 2.126294 1.103533 2.158244 3.397922 3.949144 10 H 3.399753 2.158885 1.103547 2.127301 3.531300 11 H 4.005202 3.436161 2.132733 1.098017 2.761201 12 H 2.748760 2.783470 2.153958 1.099862 2.458006 13 H 3.621338 3.841882 3.353526 2.423851 1.100926 14 H 3.740585 3.453061 2.894358 2.582218 1.095518 15 H 2.433420 3.362214 3.839927 3.589915 2.117037 16 H 2.595638 2.941180 3.520948 3.782529 2.151892 6 7 8 9 10 6 C 0.000000 7 H 2.755677 0.000000 8 H 2.462615 1.858124 0.000000 9 H 3.538250 2.457623 3.111854 0.000000 10 H 3.983848 4.275472 3.864687 2.407303 0.000000 11 H 3.806539 5.079251 3.813487 4.273945 2.460177 12 H 2.986783 3.807030 2.178631 3.862966 3.112373 13 H 2.119320 4.428144 3.233904 4.786598 4.127727 14 H 2.153788 4.475651 3.892342 4.077318 3.272793 15 H 1.100819 2.681294 2.219635 4.146131 4.798537 16 H 1.095979 2.697318 3.103449 3.318594 4.168892 11 12 13 14 15 11 H 0.000000 12 H 1.858167 0.000000 13 H 2.655865 2.230780 0.000000 14 H 2.709991 3.097223 1.852161 0.000000 15 H 4.398120 3.169284 2.433315 3.107949 0.000000 16 H 4.527387 3.896865 3.103068 2.551744 1.855677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457655 -1.472850 0.508597 2 6 0 1.233333 -0.743616 -0.323626 3 6 0 1.274242 0.685435 -0.314910 4 6 0 0.529053 1.446187 0.518002 5 6 0 -1.543411 0.710012 -0.242765 6 6 0 -1.591352 -0.634795 -0.217528 7 1 0 0.312360 -2.547881 0.339014 8 1 0 0.123413 -1.099661 1.487745 9 1 0 1.767095 -1.242390 -1.150734 10 1 0 1.844433 1.163580 -1.129819 11 1 0 0.443576 2.529625 0.361485 12 1 0 0.162805 1.078614 1.487770 13 1 0 -1.886738 1.284474 0.631396 14 1 0 -1.425615 1.293549 -1.162422 15 1 0 -1.947119 -1.147401 0.689372 16 1 0 -1.551337 -1.254750 -1.120426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2232115 3.5537901 2.2946457 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5493577777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000056 -0.007017 0.002868 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.998647178014E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016981638 0.005501464 0.009721853 2 6 0.002630341 0.004879672 0.000857615 3 6 0.002528292 -0.005625693 0.000949732 4 6 -0.018264609 -0.001826628 0.010146671 5 6 0.020170979 0.006454645 -0.009143250 6 6 0.018652500 -0.010912866 -0.008680329 7 1 0.000757767 0.000243277 0.000974751 8 1 0.002473108 -0.001045022 -0.003950470 9 1 0.000501759 -0.000562790 -0.001373343 10 1 0.000677631 0.000431721 -0.001378028 11 1 0.000624267 -0.000230543 0.000933818 12 1 0.002551683 0.000439501 -0.003909841 13 1 -0.003196754 -0.001943424 0.001033230 14 1 -0.004906372 0.000795397 0.001291164 15 1 -0.001911078 0.002749424 0.000073657 16 1 -0.006307877 0.000651863 0.002452770 ------------------------------------------------------------------- Cartesian Forces: Max 0.020170979 RMS 0.006691915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009753639 RMS 0.001914414 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00370 0.00868 0.01323 0.01946 0.02201 Eigenvalues --- 0.02316 0.02393 0.02961 0.03800 0.04132 Eigenvalues --- 0.04393 0.04891 0.05364 0.06520 0.06730 Eigenvalues --- 0.07018 0.07249 0.07681 0.07756 0.07837 Eigenvalues --- 0.08402 0.09385 0.09714 0.12249 0.15794 Eigenvalues --- 0.15878 0.16186 0.18321 0.31449 0.32494 Eigenvalues --- 0.34889 0.36378 0.36418 0.36419 0.36448 Eigenvalues --- 0.36826 0.36908 0.37397 0.39604 0.40143 Eigenvalues --- 0.41211 0.593611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R13 R19 R5 D44 1 0.39452 0.37103 0.35704 0.35638 -0.20826 D45 A24 D46 A25 D49 1 -0.20513 -0.15475 0.14434 0.14385 0.13876 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07174 -0.01407 0.00166 0.00370 2 R2 -0.34493 0.12361 -0.00169 0.00868 3 R3 -0.00355 0.00006 0.01679 0.01323 4 R4 -0.00430 0.00009 -0.00772 0.01946 5 R5 -0.06229 0.35638 0.00258 0.02201 6 R6 -0.04269 0.00777 0.00036 0.02316 7 R7 -0.01027 0.00040 -0.00034 0.02393 8 R8 0.06939 -0.02191 -0.00052 0.02961 9 R9 -0.01028 -0.00032 -0.00002 0.03800 10 R10 -0.34010 0.11179 -0.00002 0.04132 11 R11 -0.00357 -0.00087 0.00452 0.04393 12 R12 -0.00492 -0.00001 0.00046 0.04891 13 R13 -0.05256 0.37103 -0.00049 0.05364 14 R14 0.10174 -0.00998 -0.00042 0.06520 15 R15 -0.00425 -0.00089 0.00208 0.06730 16 R16 0.00469 0.00329 0.00443 0.07018 17 R17 -0.00422 -0.00086 0.00036 0.07249 18 R18 0.00559 0.00398 -0.00046 0.07681 19 R19 0.18068 0.35704 -0.00057 0.07756 20 R20 0.18423 0.39452 -0.00093 0.07837 21 A1 0.03210 -0.06024 0.00049 0.08402 22 A2 -0.02599 -0.00289 -0.00013 0.09385 23 A3 -0.00727 0.00627 -0.00102 0.09714 24 A4 0.03046 -0.02246 0.00002 0.12249 25 A5 0.01955 -0.01892 0.00014 0.15794 26 A6 0.14269 0.05614 0.00120 0.15878 27 A7 -0.01026 0.00312 -0.00010 0.16186 28 A8 0.00881 -0.01951 0.00002 0.18321 29 A9 -0.00913 0.00573 -0.00077 0.31449 30 A10 -0.00329 -0.00035 -0.00141 0.32494 31 A11 0.01550 -0.00610 -0.00112 0.34889 32 A12 -0.01115 -0.00010 0.00000 0.36378 33 A13 0.01655 -0.00229 0.00010 0.36418 34 A14 -0.00224 0.00140 0.00001 0.36419 35 A15 0.02973 -0.06806 0.00028 0.36448 36 A16 -0.02477 0.00287 0.00006 0.36826 37 A17 -0.00447 0.00041 0.00042 0.36908 38 A18 0.03015 -0.05850 -0.00074 0.37397 39 A19 0.02274 -0.01733 0.00121 0.39604 40 A20 0.14073 0.06096 0.00094 0.40143 41 A21 -0.01374 0.00341 -0.00332 0.41211 42 A22 0.01084 0.00547 0.00268 0.59361 43 A23 0.01884 -0.00618 0.000001000.00000 44 A24 0.04647 -0.15475 0.000001000.00000 45 A25 0.13582 0.14385 0.000001000.00000 46 A26 -0.02806 0.00696 0.000001000.00000 47 A27 -0.06645 -0.00359 0.000001000.00000 48 A28 0.04328 -0.00202 0.000001000.00000 49 A29 0.01069 -0.01170 0.000001000.00000 50 A30 0.05478 -0.13173 0.000001000.00000 51 A31 0.13340 0.13051 0.000001000.00000 52 A32 -0.02773 0.00458 0.000001000.00000 53 A33 -0.05820 -0.00257 0.000001000.00000 54 A34 0.03310 -0.00121 0.000001000.00000 55 A35 -0.14128 -0.10829 0.000001000.00000 56 A36 -0.10941 -0.08229 0.000001000.00000 57 A37 -0.13926 -0.09629 0.000001000.00000 58 A38 -0.10778 -0.06249 0.000001000.00000 59 D1 -0.03800 0.06118 0.000001000.00000 60 D2 -0.06432 0.06753 0.000001000.00000 61 D3 -0.00143 -0.00186 0.000001000.00000 62 D4 -0.02774 0.00449 0.000001000.00000 63 D5 -0.22768 0.03207 0.000001000.00000 64 D6 -0.25399 0.03842 0.000001000.00000 65 D7 -0.03147 0.03402 0.000001000.00000 66 D8 -0.05778 0.04037 0.000001000.00000 67 D9 0.00692 0.00504 0.000001000.00000 68 D10 0.01813 0.04354 0.000001000.00000 69 D11 0.00660 0.05814 0.000001000.00000 70 D12 0.01925 0.03154 0.000001000.00000 71 D13 0.03046 0.07004 0.000001000.00000 72 D14 0.01893 0.08464 0.000001000.00000 73 D15 0.00779 0.01879 0.000001000.00000 74 D16 0.01900 0.05729 0.000001000.00000 75 D17 0.00747 0.07189 0.000001000.00000 76 D18 -0.00730 0.07781 0.000001000.00000 77 D19 0.02336 0.07672 0.000001000.00000 78 D20 0.00216 -0.01029 0.000001000.00000 79 D21 -0.02218 -0.00273 0.000001000.00000 80 D22 0.02622 -0.01602 0.000001000.00000 81 D23 0.00188 -0.00846 0.000001000.00000 82 D24 0.04063 -0.06224 0.000001000.00000 83 D25 0.00127 0.00237 0.000001000.00000 84 D26 0.22649 -0.03284 0.000001000.00000 85 D27 0.03417 -0.02658 0.000001000.00000 86 D28 0.06724 -0.07035 0.000001000.00000 87 D29 0.02788 -0.00574 0.000001000.00000 88 D30 0.25310 -0.04095 0.000001000.00000 89 D31 0.06079 -0.03469 0.000001000.00000 90 D32 -0.01707 0.07745 0.000001000.00000 91 D33 -0.03091 0.03313 0.000001000.00000 92 D34 -0.01144 0.01723 0.000001000.00000 93 D35 -0.02788 0.05466 0.000001000.00000 94 D36 -0.04172 0.01033 0.000001000.00000 95 D37 -0.02225 -0.00557 0.000001000.00000 96 D38 -0.01911 0.06894 0.000001000.00000 97 D39 -0.03295 0.02462 0.000001000.00000 98 D40 -0.01348 0.00872 0.000001000.00000 99 D41 0.00164 -0.01152 0.000001000.00000 100 D42 -0.02774 -0.00205 0.000001000.00000 101 D43 0.00455 -0.04418 0.000001000.00000 102 D44 0.06655 -0.20826 0.000001000.00000 103 D45 -0.14734 -0.20513 0.000001000.00000 104 D46 -0.05207 0.14434 0.000001000.00000 105 D47 0.00994 -0.01974 0.000001000.00000 106 D48 -0.20396 -0.01662 0.000001000.00000 107 D49 0.16186 0.13876 0.000001000.00000 108 D50 0.22386 -0.02532 0.000001000.00000 109 D51 0.00997 -0.02219 0.000001000.00000 110 D52 -0.10194 -0.09657 0.000001000.00000 111 D53 -0.12069 -0.09517 0.000001000.00000 112 D54 0.11241 -0.10327 0.000001000.00000 113 D55 0.09366 -0.10187 0.000001000.00000 114 D56 0.09193 0.07995 0.000001000.00000 115 D57 0.11005 0.11506 0.000001000.00000 116 D58 -0.12233 0.08386 0.000001000.00000 117 D59 -0.10421 0.11898 0.000001000.00000 RFO step: Lambda0=4.334636091D-03 Lambda=-1.34530424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.137 Iteration 1 RMS(Cart)= 0.02321979 RMS(Int)= 0.00057245 Iteration 2 RMS(Cart)= 0.00044496 RMS(Int)= 0.00036328 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00036328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55362 -0.00248 0.00000 0.00103 0.00074 2.55436 R2 4.40271 0.00975 0.00000 -0.00436 -0.00374 4.39897 R3 2.07488 0.00015 0.00000 0.00014 0.00014 2.07502 R4 2.07846 -0.00037 0.00000 -0.00022 -0.00008 2.07837 R5 4.90505 0.00388 0.00000 -0.11344 -0.11381 4.79124 R6 2.70167 0.00345 0.00000 0.00082 0.00034 2.70202 R7 2.08538 0.00017 0.00000 -0.00040 -0.00040 2.08497 R8 2.55483 -0.00317 0.00000 0.00382 0.00358 2.55841 R9 2.08540 0.00008 0.00000 -0.00020 -0.00020 2.08520 R10 4.39776 0.00969 0.00000 -0.00124 -0.00045 4.39731 R11 2.07495 0.00006 0.00000 0.00043 0.00043 2.07539 R12 2.07844 -0.00049 0.00000 -0.00009 0.00006 2.07850 R13 4.87968 0.00435 0.00000 -0.11732 -0.11772 4.76196 R14 2.54338 -0.00197 0.00000 0.00464 0.00511 2.54849 R15 2.08045 0.00013 0.00000 0.00008 0.00008 2.08053 R16 2.07023 -0.00007 0.00000 0.00052 0.00108 2.07131 R17 2.08025 0.00012 0.00000 0.00017 0.00017 2.08042 R18 2.07110 -0.00012 0.00000 0.00048 0.00108 2.07218 R19 5.86467 -0.00072 0.00000 -0.13385 -0.13418 5.73049 R20 5.85290 -0.00050 0.00000 -0.14704 -0.14742 5.70549 A1 1.68985 -0.00040 0.00000 0.01995 0.01999 1.70984 A2 2.10506 0.00027 0.00000 0.00148 0.00129 2.10635 A3 2.14076 0.00055 0.00000 0.00147 0.00159 2.14235 A4 1.58322 -0.00044 0.00000 0.00435 0.00428 1.58750 A5 1.75959 0.00003 0.00000 0.00559 0.00521 1.76480 A6 1.45870 -0.00217 0.00000 -0.03146 -0.03114 1.42757 A7 2.01473 -0.00024 0.00000 -0.00204 -0.00200 2.01272 A8 1.45344 0.00046 0.00000 0.00810 0.00835 1.46179 A9 2.15566 0.00058 0.00000 0.00121 0.00090 2.15656 A10 2.08901 0.00016 0.00000 0.00240 0.00255 2.09156 A11 2.02920 -0.00073 0.00000 -0.00338 -0.00323 2.02597 A12 2.15369 0.00076 0.00000 0.00315 0.00289 2.15658 A13 2.03016 -0.00078 0.00000 -0.00480 -0.00467 2.02548 A14 2.08970 0.00003 0.00000 0.00202 0.00215 2.09185 A15 1.68249 -0.00025 0.00000 0.02322 0.02318 1.70566 A16 2.10635 0.00022 0.00000 -0.00008 -0.00030 2.10606 A17 2.13968 0.00056 0.00000 0.00311 0.00328 2.14296 A18 1.55385 -0.00029 0.00000 0.01753 0.01764 1.57149 A19 1.76829 -0.00003 0.00000 0.00438 0.00416 1.77245 A20 1.45652 -0.00222 0.00000 -0.03370 -0.03337 1.42314 A21 2.01476 -0.00022 0.00000 -0.00208 -0.00207 2.01269 A22 1.47730 0.00044 0.00000 -0.00083 -0.00077 1.47652 A23 1.91949 -0.00022 0.00000 0.00043 -0.00007 1.91942 A24 1.42335 -0.00026 0.00000 0.05255 0.05263 1.47598 A25 1.58097 -0.00236 0.00000 -0.06240 -0.06236 1.51860 A26 2.08907 0.00144 0.00000 0.00508 0.00459 2.09366 A27 2.15532 0.00012 0.00000 -0.00210 -0.00311 2.15220 A28 2.00661 -0.00081 0.00000 0.00097 0.00226 2.00887 A29 1.91127 -0.00011 0.00000 0.00239 0.00208 1.91335 A30 1.43030 -0.00015 0.00000 0.04531 0.04532 1.47562 A31 1.59197 -0.00264 0.00000 -0.05902 -0.05898 1.53300 A32 2.08546 0.00148 0.00000 0.00587 0.00542 2.09088 A33 2.15131 0.00033 0.00000 -0.00042 -0.00124 2.15007 A34 2.01208 -0.00103 0.00000 -0.00118 -0.00013 2.01195 A35 1.12251 0.00278 0.00000 0.05072 0.05113 1.17364 A36 0.79522 0.00249 0.00000 0.03898 0.03910 0.83432 A37 1.11381 0.00301 0.00000 0.04756 0.04787 1.16168 A38 0.79411 0.00269 0.00000 0.03313 0.03337 0.82748 D1 1.06921 0.00009 0.00000 -0.02024 -0.01997 1.04924 D2 -1.92051 0.00012 0.00000 -0.02182 -0.02151 -1.94203 D3 2.93464 -0.00005 0.00000 -0.00001 -0.00003 2.93461 D4 -0.05508 -0.00003 0.00000 -0.00159 -0.00157 -0.05666 D5 -0.44442 0.00289 0.00000 0.00443 0.00431 -0.44011 D6 2.84905 0.00291 0.00000 0.00285 0.00276 2.85181 D7 1.49290 -0.00031 0.00000 -0.01193 -0.01222 1.48068 D8 -1.49682 -0.00028 0.00000 -0.01351 -0.01376 -1.51058 D9 -0.85967 0.00048 0.00000 -0.00018 -0.00031 -0.85998 D10 -2.92806 -0.00104 0.00000 -0.02127 -0.02166 -2.94972 D11 1.34156 -0.00039 0.00000 -0.02675 -0.02653 1.31503 D12 -3.00682 0.00031 0.00000 -0.00932 -0.00949 -3.01631 D13 1.20798 -0.00121 0.00000 -0.03041 -0.03084 1.17714 D14 -0.80559 -0.00056 0.00000 -0.03590 -0.03571 -0.84130 D15 1.27376 0.00090 0.00000 -0.00206 -0.00236 1.27140 D16 -0.79463 -0.00062 0.00000 -0.02315 -0.02371 -0.81834 D17 -2.80820 0.00003 0.00000 -0.02863 -0.02858 -2.83678 D18 -1.82833 -0.00019 0.00000 -0.03255 -0.03239 -1.86072 D19 2.34735 -0.00049 0.00000 -0.03303 -0.03274 2.31461 D20 -0.01298 0.00007 0.00000 0.00393 0.00393 -0.00906 D21 -3.00512 -0.00006 0.00000 0.00097 0.00101 -3.00412 D22 2.98153 0.00011 0.00000 0.00591 0.00587 2.98739 D23 -0.01061 -0.00001 0.00000 0.00295 0.00295 -0.00767 D24 -1.06079 -0.00022 0.00000 0.02018 0.02000 -1.04080 D25 -2.93224 -0.00008 0.00000 -0.00029 -0.00029 -2.93253 D26 0.44548 -0.00297 0.00000 -0.00496 -0.00480 0.44068 D27 -1.48037 0.00024 0.00000 0.00926 0.00939 -1.47098 D28 1.92650 -0.00015 0.00000 0.02269 0.02248 1.94897 D29 0.05505 -0.00001 0.00000 0.00221 0.00219 0.05724 D30 -2.85042 -0.00291 0.00000 -0.00245 -0.00232 -2.85274 D31 1.50692 0.00031 0.00000 0.01176 0.01187 1.51879 D32 0.91551 -0.00055 0.00000 -0.03030 -0.03013 0.88538 D33 2.98569 0.00089 0.00000 -0.00737 -0.00690 2.97880 D34 -1.28741 0.00046 0.00000 0.00048 0.00015 -1.28726 D35 3.06406 -0.00041 0.00000 -0.02198 -0.02178 3.04228 D36 -1.14894 0.00103 0.00000 0.00094 0.00146 -1.14748 D37 0.86114 0.00060 0.00000 0.00879 0.00851 0.86965 D38 -1.21714 -0.00100 0.00000 -0.02990 -0.02953 -1.24667 D39 0.85304 0.00044 0.00000 -0.00697 -0.00629 0.84675 D40 2.86312 0.00001 0.00000 0.00088 0.00076 2.86388 D41 1.87439 0.00032 0.00000 0.00970 0.00960 1.88399 D42 -2.29790 0.00054 0.00000 0.00759 0.00733 -2.29057 D43 -0.03259 0.00015 0.00000 0.01661 0.01659 -0.01600 D44 1.56788 0.00046 0.00000 0.07487 0.07499 1.64286 D45 -1.86562 0.00353 0.00000 0.09250 0.09241 -1.77321 D46 -1.63076 0.00005 0.00000 -0.04926 -0.04940 -1.68016 D47 -0.03029 0.00036 0.00000 0.00900 0.00900 -0.02129 D48 2.81940 0.00343 0.00000 0.02663 0.02642 2.84582 D49 1.79452 -0.00306 0.00000 -0.06651 -0.06642 1.72810 D50 -2.88820 -0.00276 0.00000 -0.00825 -0.00802 -2.89622 D51 -0.03851 0.00032 0.00000 0.00938 0.00940 -0.02911 D52 -2.00032 0.00197 0.00000 0.04584 0.04514 -1.95518 D53 -2.13656 0.00236 0.00000 0.04859 0.04763 -2.08893 D54 1.41280 -0.00134 0.00000 0.02868 0.02847 1.44127 D55 1.27656 -0.00095 0.00000 0.03144 0.03097 1.30753 D56 1.99692 -0.00196 0.00000 -0.04025 -0.03965 1.95727 D57 2.15921 -0.00243 0.00000 -0.05598 -0.05508 2.10413 D58 -1.42538 0.00137 0.00000 -0.02222 -0.02208 -1.44746 D59 -1.26309 0.00090 0.00000 -0.03794 -0.03751 -1.30060 Item Value Threshold Converged? Maximum Force 0.009754 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.102081 0.001800 NO RMS Displacement 0.023141 0.001200 NO Predicted change in Energy=-9.492991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604027 1.319339 0.837564 2 6 0 -2.645679 0.649960 0.295337 3 6 0 -2.766860 -0.774589 0.316188 4 6 0 -1.845489 -1.596094 0.872176 5 6 0 -0.031937 -0.968306 -0.443737 6 6 0 0.091010 0.374674 -0.448234 7 1 0 -1.455935 2.387611 0.631200 8 1 0 -0.995242 0.909718 1.656839 9 1 0 -3.386270 1.190822 -0.318102 10 1 0 -3.594507 -1.199285 -0.277294 11 1 0 -1.881304 -2.679361 0.694987 12 1 0 -1.166969 -1.273013 1.675291 13 1 0 0.556892 -1.571926 0.264116 14 1 0 -0.500842 -1.532598 -1.258059 15 1 0 0.765692 0.864710 0.270565 16 1 0 -0.245169 1.005449 -1.279816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351709 0.000000 3 C 2.451234 1.429846 0.000000 4 C 2.925619 2.453121 1.353853 0.000000 5 C 3.057208 3.161750 2.845139 2.326954 0.000000 6 C 2.327835 2.849236 3.173731 3.062260 1.348604 7 H 1.098054 2.132540 3.437625 4.009953 3.800716 8 H 1.099828 2.155250 2.787986 2.760020 2.977810 9 H 2.128020 1.103319 2.156115 3.399657 3.991136 10 H 3.398291 2.155896 1.103443 2.130212 3.573928 11 H 4.010837 3.439239 2.134445 1.098247 2.764880 12 H 2.759184 2.790821 2.157601 1.099893 2.423103 13 H 3.654836 3.897975 3.418448 2.478256 1.100969 14 H 3.707047 3.431752 2.861410 2.519922 1.096092 15 H 2.478657 3.418213 3.894651 3.638098 2.122825 16 H 2.535413 2.893082 3.474865 3.736324 2.154114 6 7 8 9 10 6 C 0.000000 7 H 2.758647 0.000000 8 H 2.428487 1.856971 0.000000 9 H 3.574144 2.461640 3.113908 0.000000 10 H 4.011185 4.273719 3.865869 2.399508 0.000000 11 H 3.811051 5.085196 3.819915 4.274294 2.463944 12 H 2.967616 3.817564 2.189554 3.869030 3.116242 13 H 2.124557 4.456922 3.241505 4.849771 4.203106 14 H 2.154947 4.455283 3.834837 4.077527 3.262478 15 H 1.100910 2.717519 2.241577 4.206146 4.855055 16 H 1.096550 2.651096 3.032444 3.290254 4.133276 11 12 13 14 15 11 H 0.000000 12 H 1.857171 0.000000 13 H 2.712353 2.247768 0.000000 14 H 2.652382 3.019214 1.854013 0.000000 15 H 4.443777 3.205977 2.445574 3.112537 0.000000 16 H 4.489389 3.843666 3.109645 2.550986 1.856160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464405 -1.468887 0.504408 2 6 0 1.258407 -0.732308 -0.304374 3 6 0 1.282384 0.697329 -0.299931 4 6 0 0.504912 1.456450 0.507653 5 6 0 -1.562165 0.694979 -0.242059 6 6 0 -1.588742 -0.653302 -0.229231 7 1 0 0.337079 -2.546257 0.334744 8 1 0 0.089378 -1.097087 1.469157 9 1 0 1.827396 -1.224451 -1.111443 10 1 0 1.873995 1.174576 -1.099818 11 1 0 0.413979 2.538352 0.342226 12 1 0 0.108917 1.092378 1.467030 13 1 0 -1.963379 1.260935 0.612841 14 1 0 -1.386244 1.285000 -1.148891 15 1 0 -1.993776 -1.184226 0.646024 16 1 0 -1.462555 -1.264779 -1.130671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2389777 3.5285708 2.2729522 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4402288997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000314 0.006395 -0.005597 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.989232845731E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016877269 0.005072617 0.009992590 2 6 0.003681402 0.004430047 0.001218584 3 6 0.004498593 -0.006735255 0.002095279 4 6 -0.019342842 -0.000212456 0.009306076 5 6 0.019074497 0.010248557 -0.009817708 6 6 0.017231900 -0.014032299 -0.009453026 7 1 0.000598398 0.000181908 0.000879964 8 1 0.002011186 -0.001073636 -0.003572892 9 1 0.000575115 -0.000181049 -0.001393533 10 1 0.000795056 -0.000051270 -0.001303833 11 1 0.000501795 -0.000020439 0.000868808 12 1 0.001910678 0.000649606 -0.003640509 13 1 -0.003586039 -0.001368584 0.001109426 14 1 -0.003670202 0.000861139 0.001157016 15 1 -0.002599805 0.002168238 0.000345400 16 1 -0.004802464 0.000062876 0.002208359 ------------------------------------------------------------------- Cartesian Forces: Max 0.019342842 RMS 0.006827447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009573764 RMS 0.001987911 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00102 0.00377 0.00894 0.01903 0.02201 Eigenvalues --- 0.02312 0.02382 0.02918 0.03920 0.04283 Eigenvalues --- 0.04347 0.05012 0.05299 0.06434 0.06665 Eigenvalues --- 0.06949 0.07178 0.07669 0.07854 0.08027 Eigenvalues --- 0.08218 0.09428 0.09662 0.12130 0.15800 Eigenvalues --- 0.15902 0.16204 0.18410 0.31636 0.32624 Eigenvalues --- 0.35039 0.36378 0.36419 0.36421 0.36467 Eigenvalues --- 0.36826 0.36908 0.37573 0.39889 0.40393 Eigenvalues --- 0.42537 0.594391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 D48 D45 D6 1 0.36606 0.35659 0.27474 0.21029 0.19021 R13 R5 D30 D5 D57 1 0.18630 0.17683 -0.17301 0.17151 -0.17087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06929 -0.05934 0.01747 -0.00102 2 R2 -0.33545 0.35659 0.00115 0.00377 3 R3 -0.00327 0.00040 -0.00646 0.00894 4 R4 -0.00528 -0.00582 0.00371 0.01903 5 R5 -0.03111 0.17683 0.00119 0.02201 6 R6 -0.04002 0.02510 0.00019 0.02312 7 R7 -0.00967 0.00031 0.00041 0.02382 8 R8 0.06715 -0.09532 -0.00013 0.02918 9 R9 -0.00971 -0.00180 -0.00026 0.03920 10 R10 -0.33105 0.36606 0.00110 0.04283 11 R11 -0.00333 -0.00286 -0.00410 0.04347 12 R12 -0.00610 -0.00762 -0.00060 0.05012 13 R13 -0.02104 0.18630 -0.00041 0.05299 14 R14 0.09699 -0.08380 -0.00041 0.06434 15 R15 -0.00392 -0.01626 0.00303 0.06665 16 R16 0.00207 0.01259 -0.00333 0.06949 17 R17 -0.00390 -0.01387 0.00055 0.07178 18 R18 0.00283 0.01211 -0.00059 0.07669 19 R19 0.21272 0.03390 0.00001 0.07854 20 R20 0.21849 -0.00547 0.00005 0.08027 21 A1 0.02682 -0.03652 0.00046 0.08218 22 A2 -0.02578 0.01815 0.00008 0.09428 23 A3 -0.00663 0.01603 -0.00056 0.09662 24 A4 0.02733 -0.08730 -0.00003 0.12130 25 A5 0.01847 -0.03366 0.00004 0.15800 26 A6 0.14393 -0.07936 0.00088 0.15902 27 A7 -0.00895 -0.00093 -0.00035 0.16204 28 A8 0.00535 0.02347 0.00004 0.18410 29 A9 -0.00903 0.00380 -0.00089 0.31636 30 A10 -0.00347 0.01966 -0.00174 0.32624 31 A11 0.01533 -0.02548 -0.00175 0.35039 32 A12 -0.01064 0.00943 0.00000 0.36378 33 A13 0.01621 -0.02258 -0.00002 0.36419 34 A14 -0.00270 0.01278 0.00026 0.36421 35 A15 0.02378 -0.02118 0.00004 0.36467 36 A16 -0.02473 0.00348 0.00006 0.36826 37 A17 -0.00403 0.02325 0.00047 0.36908 38 A18 0.02394 -0.02702 0.00105 0.37573 39 A19 0.02225 -0.02292 0.00109 0.39889 40 A20 0.14201 -0.09047 0.00105 0.40393 41 A21 -0.01203 0.00333 -0.00659 0.42537 42 A22 0.00968 -0.00266 0.00192 0.59439 43 A23 0.01917 -0.01365 0.000001000.00000 44 A24 0.03204 -0.06107 0.000001000.00000 45 A25 0.14468 -0.07763 0.000001000.00000 46 A26 -0.02937 0.04512 0.000001000.00000 47 A27 -0.05967 -0.03639 0.000001000.00000 48 A28 0.04184 0.03196 0.000001000.00000 49 A29 0.01042 -0.03219 0.000001000.00000 50 A30 0.04137 -0.06419 0.000001000.00000 51 A31 0.14216 -0.07866 0.000001000.00000 52 A32 -0.02871 0.05689 0.000001000.00000 53 A33 -0.05251 -0.01960 0.000001000.00000 54 A34 0.03264 0.00942 0.000001000.00000 55 A35 -0.15093 0.09552 0.000001000.00000 56 A36 -0.11632 0.08163 0.000001000.00000 57 A37 -0.14850 0.09498 0.000001000.00000 58 A38 -0.11404 0.06993 0.000001000.00000 59 D1 -0.03403 0.05515 0.000001000.00000 60 D2 -0.05865 0.07385 0.000001000.00000 61 D3 -0.00247 -0.00391 0.000001000.00000 62 D4 -0.02709 0.01479 0.000001000.00000 63 D5 -0.22204 0.17151 0.000001000.00000 64 D6 -0.24666 0.19021 0.000001000.00000 65 D7 -0.02634 0.02172 0.000001000.00000 66 D8 -0.05096 0.04042 0.000001000.00000 67 D9 0.00830 -0.08230 0.000001000.00000 68 D10 0.02319 -0.11706 0.000001000.00000 69 D11 0.01154 -0.14195 0.000001000.00000 70 D12 0.02135 -0.07953 0.000001000.00000 71 D13 0.03624 -0.11429 0.000001000.00000 72 D14 0.02459 -0.13918 0.000001000.00000 73 D15 0.01012 -0.06898 0.000001000.00000 74 D16 0.02501 -0.10374 0.000001000.00000 75 D17 0.01337 -0.12863 0.000001000.00000 76 D18 -0.00094 -0.11218 0.000001000.00000 77 D19 0.02847 -0.13963 0.000001000.00000 78 D20 0.00143 0.01868 0.000001000.00000 79 D21 -0.02100 0.02071 0.000001000.00000 80 D22 0.02380 0.00410 0.000001000.00000 81 D23 0.00137 0.00613 0.000001000.00000 82 D24 0.03705 -0.04864 0.000001000.00000 83 D25 0.00258 -0.00788 0.000001000.00000 84 D26 0.22110 -0.16810 0.000001000.00000 85 D27 0.02971 -0.02731 0.000001000.00000 86 D28 0.06175 -0.05356 0.000001000.00000 87 D29 0.02728 -0.01279 0.000001000.00000 88 D30 0.24580 -0.17301 0.000001000.00000 89 D31 0.05441 -0.03223 0.000001000.00000 90 D32 -0.01257 -0.04116 0.000001000.00000 91 D33 -0.03035 -0.01657 0.000001000.00000 92 D34 -0.01029 0.03214 0.000001000.00000 93 D35 -0.02424 -0.05140 0.000001000.00000 94 D36 -0.04203 -0.02681 0.000001000.00000 95 D37 -0.02197 0.02190 0.000001000.00000 96 D38 -0.01581 -0.06059 0.000001000.00000 97 D39 -0.03360 -0.03600 0.000001000.00000 98 D40 -0.01354 0.01271 0.000001000.00000 99 D41 0.00065 0.02011 0.000001000.00000 100 D42 -0.02739 0.02672 0.000001000.00000 101 D43 0.00197 0.07569 0.000001000.00000 102 D44 0.04714 0.00094 0.000001000.00000 103 D45 -0.16353 0.21029 0.000001000.00000 104 D46 -0.03681 0.14014 0.000001000.00000 105 D47 0.00835 0.06539 0.000001000.00000 106 D48 -0.20232 0.27474 0.000001000.00000 107 D49 0.17385 -0.05211 0.000001000.00000 108 D50 0.21902 -0.12686 0.000001000.00000 109 D51 0.00835 0.08249 0.000001000.00000 110 D52 -0.11030 0.07760 0.000001000.00000 111 D53 -0.12817 0.09573 0.000001000.00000 112 D54 0.10014 -0.10863 0.000001000.00000 113 D55 0.08227 -0.09049 0.000001000.00000 114 D56 0.09905 -0.09790 0.000001000.00000 115 D57 0.11804 -0.17087 0.000001000.00000 116 D58 -0.11107 0.10996 0.000001000.00000 117 D59 -0.09208 0.03699 0.000001000.00000 RFO step: Lambda0=1.696513589D-02 Lambda=-4.68104877D-03. 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)= 0.05213252 RMS(Int)= 0.00257883 Iteration 2 RMS(Cart)= 0.00233208 RMS(Int)= 0.00117029 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00117029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55436 -0.00374 0.00000 0.02779 0.02884 2.58320 R2 4.39897 0.00941 0.00000 -0.13736 -0.13805 4.26093 R3 2.07502 0.00009 0.00000 0.00007 0.00007 2.07510 R4 2.07837 -0.00056 0.00000 0.00267 0.00508 2.08346 R5 4.79124 0.00412 0.00000 -0.07083 -0.06985 4.72139 R6 2.70202 0.00291 0.00000 -0.00769 -0.00814 2.69388 R7 2.08497 0.00030 0.00000 0.00006 0.00006 2.08503 R8 2.55841 -0.00641 0.00000 0.03937 0.03787 2.59628 R9 2.08520 0.00012 0.00000 0.00095 0.00095 2.08616 R10 4.39731 0.00957 0.00000 -0.15650 -0.15631 4.24099 R11 2.07539 -0.00014 0.00000 0.00157 0.00157 2.07696 R12 2.07850 -0.00075 0.00000 0.00258 0.00253 2.08103 R13 4.76196 0.00445 0.00000 -0.08096 -0.07996 4.68200 R14 2.54849 -0.00628 0.00000 0.04031 0.04056 2.58905 R15 2.08053 -0.00045 0.00000 0.00866 0.00866 2.08919 R16 2.07131 -0.00031 0.00000 -0.00665 -0.00706 2.06425 R17 2.08042 -0.00040 0.00000 0.00744 0.00744 2.08785 R18 2.07218 -0.00059 0.00000 -0.00591 -0.00278 2.06940 R19 5.73049 -0.00033 0.00000 -0.04412 -0.04694 5.68355 R20 5.70549 -0.00025 0.00000 0.00355 0.00356 5.70904 A1 1.70984 -0.00070 0.00000 0.01896 0.01691 1.72675 A2 2.10635 0.00030 0.00000 -0.02012 -0.02135 2.08500 A3 2.14235 0.00038 0.00000 0.00453 0.00402 2.14637 A4 1.58750 -0.00062 0.00000 0.07663 0.07596 1.66346 A5 1.76480 0.00001 0.00000 0.03081 0.03095 1.79575 A6 1.42757 -0.00178 0.00000 0.02714 0.02901 1.45658 A7 2.01272 -0.00014 0.00000 -0.00103 -0.00232 2.01040 A8 1.46179 0.00055 0.00000 -0.02397 -0.02108 1.44072 A9 2.15656 0.00032 0.00000 0.01586 0.01605 2.17261 A10 2.09156 -0.00010 0.00000 -0.01618 -0.01631 2.07526 A11 2.02597 -0.00021 0.00000 0.00341 0.00300 2.02897 A12 2.15658 0.00053 0.00000 0.00125 -0.00136 2.15522 A13 2.02548 -0.00015 0.00000 0.00675 0.00811 2.03359 A14 2.09185 -0.00037 0.00000 -0.00820 -0.00703 2.08481 A15 1.70566 -0.00031 0.00000 0.00787 0.00726 1.71293 A16 2.10606 0.00009 0.00000 0.00169 0.00218 2.10824 A17 2.14296 0.00048 0.00000 -0.01090 -0.01237 2.13059 A18 1.57149 -0.00033 0.00000 -0.00289 -0.00325 1.56824 A19 1.77245 -0.00009 0.00000 0.00889 0.00885 1.78130 A20 1.42314 -0.00187 0.00000 0.03642 0.03699 1.46013 A21 2.01269 -0.00006 0.00000 -0.00280 -0.00345 2.00925 A22 1.47652 0.00045 0.00000 0.01189 0.01224 1.48876 A23 1.91942 -0.00012 0.00000 0.00446 0.00267 1.92208 A24 1.47598 -0.00048 0.00000 0.03306 0.03347 1.50945 A25 1.51860 -0.00212 0.00000 0.03276 0.03357 1.55218 A26 2.09366 0.00103 0.00000 -0.01626 -0.01656 2.07710 A27 2.15220 0.00030 0.00000 0.02847 0.02717 2.17937 A28 2.00887 -0.00067 0.00000 -0.03197 -0.03339 1.97548 A29 1.91335 -0.00013 0.00000 0.02462 0.02256 1.93591 A30 1.47562 -0.00049 0.00000 0.04204 0.04372 1.51934 A31 1.53300 -0.00217 0.00000 0.02914 0.02950 1.56249 A32 2.09088 0.00121 0.00000 -0.02861 -0.03086 2.06002 A33 2.15007 0.00028 0.00000 0.01552 0.01466 2.16472 A34 2.01195 -0.00080 0.00000 -0.01294 -0.01522 1.99673 A35 1.17364 0.00270 0.00000 -0.04024 -0.04073 1.13291 A36 0.83432 0.00249 0.00000 -0.03819 -0.03821 0.79610 A37 1.16168 0.00276 0.00000 -0.03538 -0.03628 1.12540 A38 0.82748 0.00252 0.00000 -0.01530 -0.01124 0.81624 D1 1.04924 0.00033 0.00000 -0.03865 -0.03845 1.01079 D2 -1.94203 0.00031 0.00000 -0.06417 -0.06315 -2.00518 D3 2.93461 -0.00003 0.00000 0.00453 0.00258 2.93719 D4 -0.05666 -0.00005 0.00000 -0.02100 -0.02212 -0.07878 D5 -0.44011 0.00286 0.00000 -0.08342 -0.08438 -0.52449 D6 2.85181 0.00284 0.00000 -0.10894 -0.10909 2.74272 D7 1.48068 -0.00028 0.00000 -0.01427 -0.01701 1.46368 D8 -1.51058 -0.00030 0.00000 -0.03980 -0.04171 -1.55229 D9 -0.85998 0.00025 0.00000 0.11420 0.11256 -0.74742 D10 -2.94972 -0.00085 0.00000 0.12741 0.12618 -2.82354 D11 1.31503 -0.00036 0.00000 0.14776 0.14681 1.46184 D12 -3.01631 0.00015 0.00000 0.12014 0.11963 -2.89668 D13 1.17714 -0.00095 0.00000 0.13335 0.13326 1.31039 D14 -0.84130 -0.00046 0.00000 0.15371 0.15388 -0.68742 D15 1.27140 0.00056 0.00000 0.11925 0.11836 1.38976 D16 -0.81834 -0.00054 0.00000 0.13246 0.13198 -0.68636 D17 -2.83678 -0.00005 0.00000 0.15282 0.15261 -2.68417 D18 -1.86072 -0.00003 0.00000 0.12492 0.12382 -1.73690 D19 2.31461 -0.00038 0.00000 0.15308 0.15335 2.46796 D20 -0.00906 0.00008 0.00000 -0.02989 -0.03078 -0.03983 D21 -3.00412 0.00001 0.00000 -0.02770 -0.02802 -3.03213 D22 2.98739 0.00010 0.00000 -0.00686 -0.00824 2.97915 D23 -0.00767 0.00003 0.00000 -0.00467 -0.00548 -0.01315 D24 -1.04080 -0.00040 0.00000 0.03406 0.03424 -1.00655 D25 -2.93253 -0.00010 0.00000 0.01744 0.01782 -2.91471 D26 0.44068 -0.00278 0.00000 0.08162 0.08156 0.52224 D27 -1.47098 0.00022 0.00000 0.02945 0.02999 -1.44098 D28 1.94897 -0.00030 0.00000 0.03302 0.03262 1.98160 D29 0.05724 -0.00001 0.00000 0.01640 0.01620 0.07344 D30 -2.85274 -0.00269 0.00000 0.08057 0.07994 -2.77279 D31 1.51879 0.00032 0.00000 0.02841 0.02837 1.54717 D32 0.88538 -0.00003 0.00000 0.06359 0.06263 0.94800 D33 2.97880 0.00088 0.00000 0.05871 0.05778 3.03658 D34 -1.28726 0.00053 0.00000 0.01873 0.01826 -1.26900 D35 3.04228 -0.00007 0.00000 0.07068 0.07018 3.11246 D36 -1.14748 0.00084 0.00000 0.06581 0.06534 -1.08215 D37 0.86965 0.00049 0.00000 0.02583 0.02582 0.89546 D38 -1.24667 -0.00041 0.00000 0.07291 0.07255 -1.17413 D39 0.84675 0.00050 0.00000 0.06804 0.06770 0.91445 D40 2.86388 0.00014 0.00000 0.02806 0.02818 2.89206 D41 1.88399 0.00035 0.00000 0.02016 0.01946 1.90345 D42 -2.29057 0.00044 0.00000 0.02152 0.02133 -2.26924 D43 -0.01600 0.00025 0.00000 -0.10087 -0.10190 -0.11790 D44 1.64286 0.00006 0.00000 -0.04622 -0.04837 1.59450 D45 -1.77321 0.00301 0.00000 -0.16405 -0.16548 -1.93869 D46 -1.68016 0.00048 0.00000 -0.13739 -0.13746 -1.81761 D47 -0.02129 0.00030 0.00000 -0.08274 -0.08392 -0.10521 D48 2.84582 0.00325 0.00000 -0.20057 -0.20104 2.64478 D49 1.72810 -0.00243 0.00000 -0.04154 -0.04190 1.68620 D50 -2.89622 -0.00262 0.00000 0.01311 0.01163 -2.88459 D51 -0.02911 0.00034 0.00000 -0.10472 -0.10548 -0.13459 D52 -1.95518 0.00154 0.00000 -0.03392 -0.03423 -1.98942 D53 -2.08893 0.00199 0.00000 -0.02615 -0.02601 -2.11494 D54 1.44127 -0.00147 0.00000 0.05604 0.05477 1.49604 D55 1.30753 -0.00102 0.00000 0.06381 0.06299 1.37052 D56 1.95727 -0.00160 0.00000 0.05357 0.05276 2.01003 D57 2.10413 -0.00204 0.00000 0.12941 0.12849 2.23262 D58 -1.44746 0.00151 0.00000 -0.06192 -0.06305 -1.51051 D59 -1.30060 0.00108 0.00000 0.01391 0.01268 -1.28792 Item Value Threshold Converged? Maximum Force 0.009574 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.207814 0.001800 NO RMS Displacement 0.051865 0.001200 NO Predicted change in Energy= 8.430080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592605 1.343536 0.788294 2 6 0 -2.646930 0.637964 0.279207 3 6 0 -2.766476 -0.781735 0.327379 4 6 0 -1.803179 -1.606009 0.856728 5 6 0 -0.091748 -0.975655 -0.451041 6 6 0 0.072975 0.383084 -0.389598 7 1 0 -1.485294 2.408014 0.540949 8 1 0 -1.005306 1.002075 1.656643 9 1 0 -3.411376 1.172364 -0.310216 10 1 0 -3.619167 -1.223300 -0.217266 11 1 0 -1.835306 -2.691223 0.685705 12 1 0 -1.139577 -1.280837 1.673189 13 1 0 0.542283 -1.621820 0.183557 14 1 0 -0.556052 -1.511489 -1.282030 15 1 0 0.766319 0.788256 0.369210 16 1 0 -0.135199 1.063888 -1.221687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366969 0.000000 3 C 2.471274 1.425538 0.000000 4 C 2.957844 2.465941 1.373893 0.000000 5 C 3.027734 3.109018 2.792439 2.244238 0.000000 6 C 2.254785 2.812499 3.151720 3.004958 1.370066 7 H 1.098093 2.133303 3.444058 4.038954 3.791469 8 H 1.102518 2.173669 2.837365 2.842282 3.031228 9 H 2.131655 1.103349 2.154281 3.415760 3.956482 10 H 3.421514 2.157785 1.103947 2.144235 3.543820 11 H 4.043354 3.450720 2.154443 1.099077 2.697287 12 H 2.806351 2.810178 2.169588 1.101233 2.388187 13 H 3.703619 3.909841 3.416770 2.440205 1.105549 14 H 3.675847 3.380737 2.829967 2.477609 1.092355 15 H 2.459367 3.417742 3.866169 3.545772 2.126141 16 H 2.498452 2.956838 3.567849 3.772309 2.180716 6 7 8 9 10 6 C 0.000000 7 H 2.719276 0.000000 8 H 2.394357 1.857909 0.000000 9 H 3.573509 2.441537 3.112347 0.000000 10 H 4.030146 4.279573 3.911023 2.406455 0.000000 11 H 3.774808 5.113285 3.907950 4.289891 2.480386 12 H 2.914448 3.874159 2.286917 3.887565 3.118573 13 H 2.137381 4.525303 3.383762 4.866487 4.199660 14 H 2.186668 4.421453 3.893024 4.037371 3.255679 15 H 1.104845 2.779005 2.200422 4.249975 4.860329 16 H 1.095081 2.595442 3.007606 3.402335 4.286971 11 12 13 14 15 11 H 0.000000 12 H 1.856974 0.000000 13 H 2.654939 2.272427 0.000000 14 H 2.626832 3.021096 1.834791 0.000000 15 H 4.356076 3.100636 2.427577 3.124754 0.000000 16 H 4.541956 3.858344 3.105917 2.610235 1.849233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455822 -1.487295 0.470536 2 6 0 1.268376 -0.700809 -0.297448 3 6 0 1.275520 0.724383 -0.266872 4 6 0 0.425839 1.470080 0.513871 5 6 0 -1.516512 0.681321 -0.287210 6 6 0 -1.542370 -0.685678 -0.199313 7 1 0 0.376149 -2.559882 0.249139 8 1 0 0.099664 -1.186714 1.469709 9 1 0 1.886497 -1.175289 -1.078585 10 1 0 1.907534 1.230296 -1.017412 11 1 0 0.318044 2.552011 0.353321 12 1 0 0.039041 1.099391 1.475999 13 1 0 -2.006831 1.278760 0.503292 14 1 0 -1.342605 1.244804 -1.206711 15 1 0 -1.966546 -1.139278 0.714472 16 1 0 -1.511000 -1.356114 -1.064607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2022999 3.6481142 2.2948932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5704657868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.001256 0.007289 -0.008454 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.108508012309 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021997653 -0.003785821 0.006495036 2 6 0.007998874 0.001261395 0.007184985 3 6 0.015293051 -0.007542231 0.007342762 4 6 -0.026026607 0.011415019 0.004241416 5 6 0.022181897 0.020838538 -0.005835133 6 6 0.017704154 -0.027432184 -0.007117032 7 1 0.001680884 0.000159031 0.000398011 8 1 0.000387252 -0.001857687 -0.005065659 9 1 0.001176388 -0.000718661 -0.002589489 10 1 0.002081533 0.000355076 -0.001442840 11 1 -0.000347408 0.001344633 0.000254946 12 1 0.000943395 0.001107298 -0.003778163 13 1 -0.005510801 0.001095628 0.002302152 14 1 -0.004408742 0.003272338 -0.002656438 15 1 -0.002779408 0.001320381 -0.001281343 16 1 -0.008376807 -0.000832753 0.001546790 ------------------------------------------------------------------- Cartesian Forces: Max 0.027432184 RMS 0.009274911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024425063 RMS 0.003805046 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00040 0.00361 0.00729 0.01891 0.02216 Eigenvalues --- 0.02312 0.02366 0.03042 0.03815 0.04173 Eigenvalues --- 0.04401 0.04833 0.05209 0.06510 0.06530 Eigenvalues --- 0.07037 0.07233 0.07616 0.07703 0.07861 Eigenvalues --- 0.08358 0.09576 0.09932 0.12473 0.15833 Eigenvalues --- 0.15984 0.16293 0.18408 0.31095 0.32226 Eigenvalues --- 0.34904 0.36378 0.36419 0.36422 0.36468 Eigenvalues --- 0.36826 0.36908 0.37563 0.39692 0.40042 Eigenvalues --- 0.42969 0.594931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D48 D45 R10 D14 D19 1 0.25104 0.23258 0.21375 -0.21268 -0.20751 D17 D13 D11 D16 D12 1 -0.20478 -0.19857 -0.19175 -0.19068 -0.18571 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.8290 Tangent TS vect // Eig F Eigenval 1 R1 0.07004 -0.03381 0.01502 0.00729 2 R2 -0.33957 0.30038 0.00646 0.00361 3 R3 -0.00424 0.00028 0.00946 0.00040 4 R4 -0.00753 -0.00250 -0.00256 0.01891 5 R5 -0.04792 0.02110 0.00007 0.02216 6 R6 -0.04784 0.02401 0.00033 0.02312 7 R7 -0.01132 -0.00054 -0.00163 0.02366 8 R8 0.06349 -0.06710 0.00109 0.03042 9 R9 -0.01154 -0.00137 0.00138 0.03815 10 R10 -0.33211 0.27532 -0.00070 0.04173 11 R11 -0.00461 -0.00111 0.00369 0.04401 12 R12 -0.00715 -0.00638 0.00238 0.04833 13 R13 -0.03437 -0.00170 -0.00018 0.05209 14 R14 0.10137 -0.04509 -0.00039 0.06510 15 R15 -0.00673 -0.01072 0.00013 0.06530 16 R16 0.00295 0.00954 -0.00100 0.07037 17 R17 -0.00646 -0.00899 0.00089 0.07233 18 R18 0.00400 0.01043 0.00057 0.07616 19 R19 0.20174 -0.15941 0.00045 0.07703 20 R20 0.19853 -0.15572 -0.00019 0.07861 21 A1 0.03128 -0.00356 -0.00073 0.08358 22 A2 -0.02846 -0.00182 0.00213 0.09576 23 A3 -0.01632 0.03502 -0.00105 0.09932 24 A4 0.01827 -0.00126 -0.00036 0.12473 25 A5 0.01775 0.00395 0.00056 0.15833 26 A6 0.14447 -0.10341 0.00062 0.15984 27 A7 -0.01377 -0.00118 0.00220 0.16293 28 A8 0.01400 0.00227 -0.00114 0.18408 29 A9 -0.01507 0.02397 -0.00173 0.31095 30 A10 -0.00034 0.01092 -0.00242 0.32226 31 A11 0.01770 -0.03189 -0.00408 0.34904 32 A12 -0.01602 -0.00125 0.00013 0.36378 33 A13 0.01948 -0.01968 -0.00031 0.36419 34 A14 0.00001 0.01710 0.00116 0.36422 35 A15 0.03058 0.00664 -0.00131 0.36468 36 A16 -0.02923 0.02533 0.00066 0.36826 37 A17 -0.01052 0.00930 -0.00043 0.36908 38 A18 0.03184 -0.05874 0.00332 0.37563 39 A19 0.02330 -0.03267 0.00397 0.39692 40 A20 0.14326 -0.11285 0.00830 0.40042 41 A21 -0.01473 0.00291 -0.03228 0.42969 42 A22 0.00906 0.02716 -0.01106 0.59493 43 A23 0.01821 -0.02531 0.000001000.00000 44 A24 0.04254 0.00332 0.000001000.00000 45 A25 0.14040 -0.13526 0.000001000.00000 46 A26 -0.03065 0.05094 0.000001000.00000 47 A27 -0.07382 -0.01571 0.000001000.00000 48 A28 0.04005 0.02125 0.000001000.00000 49 A29 0.00786 -0.01690 0.000001000.00000 50 A30 0.05139 0.00675 0.000001000.00000 51 A31 0.13685 -0.13568 0.000001000.00000 52 A32 -0.02968 0.04623 0.000001000.00000 53 A33 -0.06574 -0.01074 0.000001000.00000 54 A34 0.02599 0.02206 0.000001000.00000 55 A35 -0.14599 0.13405 0.000001000.00000 56 A36 -0.11020 0.09342 0.000001000.00000 57 A37 -0.14330 0.13595 0.000001000.00000 58 A38 -0.11173 0.11571 0.000001000.00000 59 D1 -0.03298 0.02249 0.000001000.00000 60 D2 -0.05679 -0.00473 0.000001000.00000 61 D3 -0.00159 0.02422 0.000001000.00000 62 D4 -0.02540 -0.00300 0.000001000.00000 63 D5 -0.22422 0.14413 0.000001000.00000 64 D6 -0.24803 0.11691 0.000001000.00000 65 D7 -0.02680 0.02239 0.000001000.00000 66 D8 -0.05061 -0.00483 0.000001000.00000 67 D9 -0.01414 0.08462 0.000001000.00000 68 D10 -0.00423 0.03446 0.000001000.00000 69 D11 -0.02033 0.00439 0.000001000.00000 70 D12 -0.00116 0.08659 0.000001000.00000 71 D13 0.00876 0.03643 0.000001000.00000 72 D14 -0.00734 0.00636 0.000001000.00000 73 D15 -0.01542 0.10850 0.000001000.00000 74 D16 -0.00550 0.05833 0.000001000.00000 75 D17 -0.02160 0.02826 0.000001000.00000 76 D18 -0.03247 0.00550 0.000001000.00000 77 D19 -0.00243 0.00714 0.000001000.00000 78 D20 0.00675 -0.04332 0.000001000.00000 79 D21 -0.02028 -0.01503 0.000001000.00000 80 D22 0.02888 -0.01408 0.000001000.00000 81 D23 0.00185 0.01422 0.000001000.00000 82 D24 0.03469 -0.00410 0.000001000.00000 83 D25 -0.00401 0.02205 0.000001000.00000 84 D26 0.22235 -0.13272 0.000001000.00000 85 D27 0.02739 0.01700 0.000001000.00000 86 D28 0.06398 -0.03621 0.000001000.00000 87 D29 0.02528 -0.01006 0.000001000.00000 88 D30 0.25164 -0.16483 0.000001000.00000 89 D31 0.05668 -0.01511 0.000001000.00000 90 D32 -0.02795 0.07069 0.000001000.00000 91 D33 -0.04189 0.12319 0.000001000.00000 92 D34 -0.01423 0.15449 0.000001000.00000 93 D35 -0.04102 0.08981 0.000001000.00000 94 D36 -0.05497 0.14231 0.000001000.00000 95 D37 -0.02730 0.17360 0.000001000.00000 96 D38 -0.03029 0.07282 0.000001000.00000 97 D39 -0.04423 0.12532 0.000001000.00000 98 D40 -0.01657 0.15661 0.000001000.00000 99 D41 0.00008 0.14151 0.000001000.00000 100 D42 -0.03286 0.17126 0.000001000.00000 101 D43 0.01982 -0.07726 0.000001000.00000 102 D44 0.07363 -0.05765 0.000001000.00000 103 D45 -0.13161 0.12314 0.000001000.00000 104 D46 -0.02984 -0.08847 0.000001000.00000 105 D47 0.02397 -0.06886 0.000001000.00000 106 D48 -0.18127 0.11194 0.000001000.00000 107 D49 0.18172 -0.28655 0.000001000.00000 108 D50 0.23553 -0.26694 0.000001000.00000 109 D51 0.03029 -0.08615 0.000001000.00000 110 D52 -0.10735 0.13829 0.000001000.00000 111 D53 -0.12635 0.22590 0.000001000.00000 112 D54 0.10480 -0.05575 0.000001000.00000 113 D55 0.08580 0.03186 0.000001000.00000 114 D56 0.09111 -0.12506 0.000001000.00000 115 D57 0.09985 -0.13329 0.000001000.00000 116 D58 -0.11780 0.05510 0.000001000.00000 117 D59 -0.10906 0.04687 0.000001000.00000 RFO step: Lambda0=1.910611308D-02 Lambda=-1.29210214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04148120 RMS(Int)= 0.00173210 Iteration 2 RMS(Cart)= 0.00158037 RMS(Int)= 0.00070326 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00070326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58320 -0.01429 0.00000 0.00014 -0.00031 2.58289 R2 4.26093 0.00744 0.00000 -0.06103 -0.06031 4.20062 R3 2.07510 0.00023 0.00000 0.00000 0.00000 2.07509 R4 2.08346 -0.00218 0.00000 -0.00165 -0.00106 2.08239 R5 4.72139 0.00373 0.00000 0.07323 0.07325 4.79464 R6 2.69388 -0.00773 0.00000 -0.00498 -0.00533 2.68855 R7 2.08503 0.00022 0.00000 0.00060 0.00060 2.08562 R8 2.59628 -0.02214 0.00000 0.01054 0.01060 2.60688 R9 2.08616 -0.00104 0.00000 0.00041 0.00041 2.08657 R10 4.24099 0.00739 0.00000 -0.04158 -0.04123 4.19977 R11 2.07696 -0.00136 0.00000 -0.00020 -0.00020 2.07675 R12 2.08103 -0.00163 0.00000 0.00134 0.00259 2.08362 R13 4.68200 0.00478 0.00000 0.09288 0.09305 4.77505 R14 2.58905 -0.02443 0.00000 -0.00059 -0.00023 2.58882 R15 2.08919 -0.00248 0.00000 0.00148 0.00148 2.09067 R16 2.06425 0.00055 0.00000 -0.00180 0.00035 2.06460 R17 2.08785 -0.00214 0.00000 0.00115 0.00115 2.08901 R18 2.06940 -0.00081 0.00000 -0.00425 -0.00325 2.06615 R19 5.68355 -0.00078 0.00000 0.14026 0.13934 5.82289 R20 5.70904 0.00009 0.00000 0.12515 0.12353 5.83258 A1 1.72675 0.00005 0.00000 -0.01375 -0.01443 1.71232 A2 2.08500 0.00043 0.00000 0.00839 0.00844 2.09344 A3 2.14637 0.00016 0.00000 -0.01437 -0.01457 2.13180 A4 1.66346 -0.00019 0.00000 -0.02995 -0.02990 1.63356 A5 1.79575 -0.00112 0.00000 -0.01462 -0.01471 1.78105 A6 1.45658 -0.00145 0.00000 0.04139 0.04239 1.49897 A7 2.01040 0.00016 0.00000 0.00179 0.00185 2.01224 A8 1.44072 -0.00038 0.00000 0.00414 0.00469 1.44541 A9 2.17261 -0.00110 0.00000 -0.01127 -0.01225 2.16036 A10 2.07526 0.00092 0.00000 -0.00182 -0.00148 2.07377 A11 2.02897 0.00013 0.00000 0.01052 0.01084 2.03981 A12 2.15522 0.00132 0.00000 0.00878 0.00838 2.16360 A13 2.03359 -0.00045 0.00000 0.00275 0.00280 2.03639 A14 2.08481 -0.00085 0.00000 -0.00881 -0.00870 2.07612 A15 1.71293 0.00093 0.00000 -0.01608 -0.01654 1.69639 A16 2.10824 -0.00115 0.00000 -0.01620 -0.01620 2.09204 A17 2.13059 0.00106 0.00000 0.00542 0.00540 2.13599 A18 1.56824 0.00020 0.00000 0.02858 0.02812 1.59636 A19 1.78130 -0.00054 0.00000 0.01408 0.01289 1.79418 A20 1.46013 -0.00185 0.00000 0.04471 0.04604 1.50618 A21 2.00925 0.00054 0.00000 0.00008 -0.00072 2.00853 A22 1.48876 0.00000 0.00000 -0.01940 -0.01765 1.47111 A23 1.92208 -0.00092 0.00000 0.01325 0.01164 1.93372 A24 1.50945 -0.00072 0.00000 -0.03222 -0.03165 1.47780 A25 1.55218 -0.00111 0.00000 0.07006 0.07057 1.62275 A26 2.07710 0.00077 0.00000 -0.01656 -0.01685 2.06025 A27 2.17937 -0.00059 0.00000 0.00165 -0.00050 2.17887 A28 1.97548 0.00083 0.00000 -0.00415 -0.00364 1.97184 A29 1.93591 -0.00116 0.00000 0.00128 -0.00019 1.93572 A30 1.51934 -0.00060 0.00000 -0.03549 -0.03528 1.48406 A31 1.56249 -0.00140 0.00000 0.06956 0.07024 1.63273 A32 2.06002 0.00129 0.00000 -0.00782 -0.00806 2.05196 A33 2.16472 0.00002 0.00000 0.00406 0.00252 2.16724 A34 1.99673 -0.00013 0.00000 -0.01171 -0.01097 1.98576 A35 1.13291 0.00150 0.00000 -0.06053 -0.06054 1.07237 A36 0.79610 0.00136 0.00000 -0.03677 -0.03462 0.76148 A37 1.12540 0.00198 0.00000 -0.06128 -0.06115 1.06425 A38 0.81624 0.00181 0.00000 -0.05709 -0.05673 0.75951 D1 1.01079 0.00079 0.00000 0.00514 0.00542 1.01621 D2 -2.00518 0.00131 0.00000 0.02970 0.03020 -1.97499 D3 2.93719 -0.00037 0.00000 -0.01845 -0.01879 2.91840 D4 -0.07878 0.00015 0.00000 0.00611 0.00599 -0.07279 D5 -0.52449 0.00248 0.00000 -0.03373 -0.03401 -0.55850 D6 2.74272 0.00299 0.00000 -0.00917 -0.00923 2.73349 D7 1.46368 0.00016 0.00000 -0.00681 -0.00745 1.45623 D8 -1.55229 0.00068 0.00000 0.01775 0.01733 -1.53496 D9 -0.74742 0.00018 0.00000 -0.08137 -0.08153 -0.82895 D10 -2.82354 -0.00079 0.00000 -0.05862 -0.05882 -2.88235 D11 1.46184 -0.00077 0.00000 -0.04384 -0.04338 1.41845 D12 -2.89668 0.00008 0.00000 -0.08033 -0.08061 -2.97729 D13 1.31039 -0.00089 0.00000 -0.05758 -0.05790 1.25249 D14 -0.68742 -0.00087 0.00000 -0.04280 -0.04247 -0.72989 D15 1.38976 0.00017 0.00000 -0.09073 -0.09102 1.29874 D16 -0.68636 -0.00080 0.00000 -0.06798 -0.06831 -0.75467 D17 -2.68417 -0.00077 0.00000 -0.05321 -0.05287 -2.73705 D18 -1.73690 -0.00065 0.00000 -0.03231 -0.03187 -1.76877 D19 2.46796 -0.00109 0.00000 -0.04385 -0.04355 2.42441 D20 -0.03983 0.00039 0.00000 0.03691 0.03710 -0.00273 D21 -3.03213 0.00031 0.00000 0.01659 0.01698 -3.01515 D22 2.97915 -0.00006 0.00000 0.01218 0.01200 2.99115 D23 -0.01315 -0.00014 0.00000 -0.00814 -0.00812 -0.02127 D24 -1.00655 -0.00101 0.00000 -0.01673 -0.01763 -1.02419 D25 -2.91471 -0.00058 0.00000 -0.01708 -0.01656 -2.93127 D26 0.52224 -0.00250 0.00000 0.02694 0.02737 0.54961 D27 -1.44098 -0.00039 0.00000 -0.02158 -0.01978 -1.46076 D28 1.98160 -0.00089 0.00000 0.00515 0.00389 1.98548 D29 0.07344 -0.00046 0.00000 0.00480 0.00496 0.07839 D30 -2.77279 -0.00238 0.00000 0.04882 0.04888 -2.72391 D31 1.54717 -0.00027 0.00000 0.00030 0.00174 1.54890 D32 0.94800 0.00048 0.00000 -0.05982 -0.05878 0.88922 D33 3.03658 0.00090 0.00000 -0.08825 -0.08765 2.94892 D34 -1.26900 0.00185 0.00000 -0.09615 -0.09628 -1.36527 D35 3.11246 -0.00059 0.00000 -0.07841 -0.07798 3.03448 D36 -1.08215 -0.00017 0.00000 -0.10683 -0.10685 -1.18900 D37 0.89546 0.00078 0.00000 -0.11474 -0.11548 0.77999 D38 -1.17413 -0.00037 0.00000 -0.07044 -0.06935 -1.24347 D39 0.91445 0.00005 0.00000 -0.09887 -0.09822 0.81623 D40 2.89206 0.00100 0.00000 -0.10677 -0.10684 2.78522 D41 1.90345 0.00205 0.00000 -0.09309 -0.09360 1.80986 D42 -2.26924 0.00088 0.00000 -0.11114 -0.11195 -2.38118 D43 -0.11790 0.00085 0.00000 0.07771 0.07799 -0.03992 D44 1.59450 0.00002 0.00000 0.03143 0.03137 1.62587 D45 -1.93869 0.00362 0.00000 -0.01835 -0.01837 -1.95706 D46 -1.81761 0.00195 0.00000 0.11648 0.11705 -1.70057 D47 -0.10521 0.00112 0.00000 0.07020 0.07043 -0.03478 D48 2.64478 0.00473 0.00000 0.02041 0.02069 2.66547 D49 1.68620 -0.00169 0.00000 0.18270 0.18310 1.86930 D50 -2.88459 -0.00252 0.00000 0.13642 0.13649 -2.74810 D51 -0.13459 0.00108 0.00000 0.08664 0.08674 -0.04785 D52 -1.98942 0.00216 0.00000 -0.06992 -0.06990 -2.05932 D53 -2.11494 0.00295 0.00000 -0.12527 -0.12562 -2.24056 D54 1.49604 -0.00131 0.00000 -0.00469 -0.00428 1.49176 D55 1.37052 -0.00052 0.00000 -0.06004 -0.06000 1.31052 D56 2.01003 -0.00248 0.00000 0.05448 0.05493 2.06496 D57 2.23262 -0.00346 0.00000 0.03747 0.03768 2.27030 D58 -1.51051 0.00129 0.00000 0.00693 0.00729 -1.50322 D59 -1.28792 0.00031 0.00000 -0.01008 -0.00996 -1.29788 Item Value Threshold Converged? Maximum Force 0.024425 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.185595 0.001800 NO RMS Displacement 0.041698 0.001200 NO Predicted change in Energy= 3.645605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570756 1.331118 0.806145 2 6 0 -2.638234 0.647256 0.295278 3 6 0 -2.752837 -0.770682 0.316458 4 6 0 -1.800094 -1.613015 0.851036 5 6 0 -0.106794 -0.971424 -0.437471 6 6 0 0.022437 0.392374 -0.427408 7 1 0 -1.441228 2.396848 0.575388 8 1 0 -1.002189 0.965327 1.676336 9 1 0 -3.394323 1.200193 -0.288386 10 1 0 -3.602819 -1.207636 -0.236517 11 1 0 -1.855809 -2.693748 0.659604 12 1 0 -1.166890 -1.321726 1.705400 13 1 0 0.515030 -1.558005 0.264832 14 1 0 -0.457839 -1.558841 -1.289146 15 1 0 0.719034 0.834865 0.308108 16 1 0 -0.173326 1.034209 -1.290635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366807 0.000000 3 C 2.460624 1.422719 0.000000 4 C 2.953393 2.473898 1.379500 0.000000 5 C 2.998577 3.092771 2.758668 2.222421 0.000000 6 C 2.222871 2.768828 3.099707 2.996268 1.369944 7 H 1.098092 2.138307 3.438111 4.035315 3.761895 8 H 1.101954 2.164517 2.815629 2.822343 3.003484 9 H 2.130854 1.103664 2.159094 3.428409 3.942841 10 H 3.414923 2.157280 1.104165 2.144043 3.509754 11 H 4.037607 3.450685 2.149556 1.098969 2.688684 12 H 2.830079 2.833759 2.179000 1.102604 2.416280 13 H 3.604241 3.848010 3.361771 2.388820 1.106333 14 H 3.739076 3.483013 2.909669 2.526848 1.092539 15 H 2.395297 3.362530 3.825146 3.554279 2.121453 16 H 2.537213 2.956454 3.534722 3.773715 2.180568 6 7 8 9 10 6 C 0.000000 7 H 2.676907 0.000000 8 H 2.409122 1.858519 0.000000 9 H 3.513709 2.447993 3.104449 0.000000 10 H 3.967235 4.280651 3.891536 2.417396 0.000000 11 H 3.772738 5.108144 3.892459 4.292841 2.462439 12 H 2.983539 3.896149 2.293160 3.911102 3.117340 13 H 2.127398 4.423150 3.265195 4.816301 4.163027 14 H 2.186435 4.482300 3.932152 4.151714 3.335007 15 H 1.105455 2.679172 2.202652 4.172407 4.811117 16 H 1.093360 2.635603 3.081342 3.377407 4.230657 11 12 13 14 15 11 H 0.000000 12 H 1.857617 0.000000 13 H 2.658314 2.227087 0.000000 14 H 2.653292 3.086468 1.833392 0.000000 15 H 4.382292 3.187479 2.401941 3.109032 0.000000 16 H 4.531207 3.938759 3.100465 2.608611 1.841744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452852 -1.471546 0.491435 2 6 0 1.263725 -0.701881 -0.294862 3 6 0 1.250200 0.720770 -0.291290 4 6 0 0.416805 1.481608 0.502182 5 6 0 -1.507793 0.670162 -0.257179 6 6 0 -1.504246 -0.699424 -0.226026 7 1 0 0.360397 -2.548002 0.295216 8 1 0 0.125003 -1.145441 1.491672 9 1 0 1.869169 -1.193051 -1.076055 10 1 0 1.863983 1.224277 -1.058708 11 1 0 0.317165 2.559921 0.314978 12 1 0 0.082510 1.147316 1.498290 13 1 0 -1.954373 1.208766 0.599819 14 1 0 -1.468899 1.273885 -1.166930 15 1 0 -1.919150 -1.191815 0.672549 16 1 0 -1.505055 -1.333987 -1.116399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1916743 3.7170215 2.3288206 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8186284717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001987 -0.003823 -0.003046 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111599699488 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016904800 -0.002017036 0.006871598 2 6 0.005299036 -0.003637079 0.003430418 3 6 0.013137291 -0.007079342 0.010213467 4 6 -0.026375081 0.014333889 0.001130623 5 6 0.022011807 0.014359622 -0.003413207 6 6 0.019300166 -0.020470275 -0.004192089 7 1 0.001008591 0.000127699 0.000545490 8 1 0.001298476 -0.001474336 -0.004202330 9 1 0.000809098 -0.001467716 -0.002075627 10 1 0.002400870 0.000644686 -0.002024108 11 1 0.000752305 0.000936134 0.000036631 12 1 0.000637776 0.001622133 -0.005210934 13 1 -0.003994089 0.000048293 0.000645649 14 1 -0.007532988 0.002980647 -0.001433629 15 1 -0.002851568 0.001613031 -0.000448291 16 1 -0.008996889 -0.000520350 0.000126340 ------------------------------------------------------------------- Cartesian Forces: Max 0.026375081 RMS 0.008390362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023021532 RMS 0.003405870 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00010 0.00211 0.00673 0.01907 0.02226 Eigenvalues --- 0.02317 0.02384 0.03138 0.03510 0.04174 Eigenvalues --- 0.04456 0.04749 0.05240 0.06547 0.06636 Eigenvalues --- 0.07085 0.07275 0.07532 0.07652 0.07707 Eigenvalues --- 0.08629 0.09718 0.09961 0.12726 0.15829 Eigenvalues --- 0.16028 0.16375 0.18318 0.30761 0.31877 Eigenvalues --- 0.34761 0.36378 0.36419 0.36421 0.36468 Eigenvalues --- 0.36826 0.36906 0.37457 0.39351 0.39834 Eigenvalues --- 0.42854 0.594111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D50 D49 D53 1 0.32138 0.28575 -0.28296 -0.25827 0.19845 D37 D42 D40 D30 D34 1 0.18467 0.18050 0.16601 -0.16552 0.16384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07451 -0.03854 0.01418 0.00010 2 R2 -0.35148 0.32138 0.00865 0.00211 3 R3 -0.00504 0.00038 0.00508 0.00673 4 R4 -0.00693 -0.00448 -0.00227 0.01907 5 R5 -0.08698 0.11590 -0.00050 0.02226 6 R6 -0.05200 0.03619 0.00023 0.02317 7 R7 -0.01285 0.00063 -0.00065 0.02384 8 R8 0.06727 -0.04139 0.00061 0.03138 9 R9 -0.01306 -0.00017 0.00074 0.03510 10 R10 -0.34758 0.28575 -0.00083 0.04174 11 R11 -0.00541 -0.00109 0.00440 0.04456 12 R12 -0.00705 -0.00422 -0.00126 0.04749 13 R13 -0.07754 0.09869 0.00029 0.05240 14 R14 0.10935 -0.04168 -0.00006 0.06547 15 R15 -0.00818 -0.00963 -0.00074 0.06636 16 R16 0.00555 0.00436 -0.00094 0.07085 17 R17 -0.00780 -0.00864 0.00017 0.07275 18 R18 0.00591 0.00654 0.00027 0.07532 19 R19 0.15687 -0.06458 -0.00077 0.07652 20 R20 0.15519 -0.02363 0.00101 0.07707 21 A1 0.03883 -0.02022 -0.00095 0.08629 22 A2 -0.03088 0.00167 0.00121 0.09718 23 A3 -0.01855 0.03203 0.00009 0.09961 24 A4 0.02806 -0.00136 0.00030 0.12726 25 A5 0.02227 -0.00036 -0.00124 0.15829 26 A6 0.14417 -0.09016 0.00005 0.16028 27 A7 -0.01574 0.00234 0.00377 0.16375 28 A8 0.01692 -0.00691 0.00154 0.18318 29 A9 -0.01617 0.02592 -0.00199 0.30761 30 A10 0.00116 0.00413 0.00049 0.31877 31 A11 0.01878 -0.02675 0.00049 0.34761 32 A12 -0.01907 0.00332 0.00026 0.36378 33 A13 0.02051 -0.01958 -0.00020 0.36419 34 A14 0.00140 0.01506 0.00060 0.36421 35 A15 0.03904 -0.02396 -0.00037 0.36468 36 A16 -0.02926 0.03524 0.00039 0.36826 37 A17 -0.01681 0.00791 -0.00137 0.36906 38 A18 0.03143 -0.08887 0.00748 0.37457 39 A19 0.02313 -0.02809 0.00739 0.39351 40 A20 0.14055 -0.09276 0.00512 0.39834 41 A21 -0.01908 0.00267 -0.02662 0.42854 42 A22 0.01645 0.03304 -0.01228 0.59411 43 A23 0.01549 -0.02386 0.000001000.00000 44 A24 0.06383 -0.05274 0.000001000.00000 45 A25 0.12866 -0.08886 0.000001000.00000 46 A26 -0.02989 0.05102 0.000001000.00000 47 A27 -0.08485 -0.00496 0.000001000.00000 48 A28 0.03718 0.02323 0.000001000.00000 49 A29 0.00788 -0.00988 0.000001000.00000 50 A30 0.07045 -0.02975 0.000001000.00000 51 A31 0.12590 -0.09820 0.000001000.00000 52 A32 -0.02876 0.03876 0.000001000.00000 53 A33 -0.07647 -0.00121 0.000001000.00000 54 A34 0.02531 0.02313 0.000001000.00000 55 A35 -0.13452 0.09553 0.000001000.00000 56 A36 -0.10346 0.05487 0.000001000.00000 57 A37 -0.13218 0.10531 0.000001000.00000 58 A38 -0.10189 0.09666 0.000001000.00000 59 D1 -0.03685 0.03221 0.000001000.00000 60 D2 -0.06900 0.00783 0.000001000.00000 61 D3 0.00478 0.01906 0.000001000.00000 62 D4 -0.02737 -0.00532 0.000001000.00000 63 D5 -0.23012 0.14757 0.000001000.00000 64 D6 -0.26228 0.12319 0.000001000.00000 65 D7 -0.03080 0.02781 0.000001000.00000 66 D8 -0.06296 0.00343 0.000001000.00000 67 D9 0.00220 0.09503 0.000001000.00000 68 D10 0.00515 0.06583 0.000001000.00000 69 D11 -0.01382 0.03683 0.000001000.00000 70 D12 0.01482 0.10039 0.000001000.00000 71 D13 0.01777 0.07119 0.000001000.00000 72 D14 -0.00121 0.04219 0.000001000.00000 73 D15 0.00136 0.11621 0.000001000.00000 74 D16 0.00431 0.08701 0.000001000.00000 75 D17 -0.01467 0.05801 0.000001000.00000 76 D18 -0.02936 0.04212 0.000001000.00000 77 D19 0.00483 0.04029 0.000001000.00000 78 D20 0.00032 -0.04176 0.000001000.00000 79 D21 -0.02574 -0.03174 0.000001000.00000 80 D22 0.03057 -0.01547 0.000001000.00000 81 D23 0.00451 -0.00545 0.000001000.00000 82 D24 0.04153 -0.02820 0.000001000.00000 83 D25 -0.00193 0.00936 0.000001000.00000 84 D26 0.23156 -0.15287 0.000001000.00000 85 D27 0.03604 -0.00471 0.000001000.00000 86 D28 0.06941 -0.04085 0.000001000.00000 87 D29 0.02596 -0.00328 0.000001000.00000 88 D30 0.25944 -0.16552 0.000001000.00000 89 D31 0.06392 -0.01735 0.000001000.00000 90 D32 -0.01580 0.10194 0.000001000.00000 91 D33 -0.02213 0.13436 0.000001000.00000 92 D34 0.00611 0.16384 0.000001000.00000 93 D35 -0.02640 0.12277 0.000001000.00000 94 D36 -0.03273 0.15519 0.000001000.00000 95 D37 -0.00449 0.18467 0.000001000.00000 96 D38 -0.01422 0.10410 0.000001000.00000 97 D39 -0.02054 0.13653 0.000001000.00000 98 D40 0.00770 0.16601 0.000001000.00000 99 D41 0.02216 0.13706 0.000001000.00000 100 D42 -0.01088 0.18050 0.000001000.00000 101 D43 0.00752 -0.11165 0.000001000.00000 102 D44 0.08462 -0.13633 0.000001000.00000 103 D45 -0.12231 0.03246 0.000001000.00000 104 D46 -0.06580 -0.05607 0.000001000.00000 105 D47 0.01129 -0.08075 0.000001000.00000 106 D48 -0.19563 0.08804 0.000001000.00000 107 D49 0.14360 -0.25827 0.000001000.00000 108 D50 0.22070 -0.28296 0.000001000.00000 109 D51 0.01377 -0.11416 0.000001000.00000 110 D52 -0.08860 0.10545 0.000001000.00000 111 D53 -0.10087 0.19845 0.000001000.00000 112 D54 0.12423 -0.09429 0.000001000.00000 113 D55 0.11196 -0.00130 0.000001000.00000 114 D56 0.07806 -0.09224 0.000001000.00000 115 D57 0.08913 -0.08471 0.000001000.00000 116 D58 -0.13290 0.07472 0.000001000.00000 117 D59 -0.12183 0.08224 0.000001000.00000 RFO step: Lambda0=1.422737384D-02 Lambda=-1.04573205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.08794993 RMS(Int)= 0.01007190 Iteration 2 RMS(Cart)= 0.00852274 RMS(Int)= 0.00310462 Iteration 3 RMS(Cart)= 0.00008472 RMS(Int)= 0.00310298 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00310298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58289 -0.00841 0.00000 0.01456 0.01520 2.59809 R2 4.20062 0.00585 0.00000 -0.14204 -0.14549 4.05512 R3 2.07509 0.00013 0.00000 -0.00037 -0.00037 2.07473 R4 2.08239 -0.00137 0.00000 0.00076 0.00371 2.08610 R5 4.79464 0.00352 0.00000 -0.05140 -0.04757 4.74707 R6 2.68855 -0.00975 0.00000 -0.02684 -0.02406 2.66449 R7 2.08562 -0.00019 0.00000 -0.00121 -0.00121 2.08441 R8 2.60688 -0.02302 0.00000 -0.02187 -0.01942 2.58746 R9 2.08657 -0.00109 0.00000 -0.00090 -0.00090 2.08566 R10 4.19977 0.00676 0.00000 -0.08455 -0.08955 4.11022 R11 2.07675 -0.00097 0.00000 0.00021 0.00021 2.07696 R12 2.08362 -0.00194 0.00000 -0.00322 0.00201 2.08563 R13 4.77505 0.00373 0.00000 -0.03118 -0.02646 4.74859 R14 2.58882 -0.01805 0.00000 -0.00064 -0.00358 2.58524 R15 2.09067 -0.00186 0.00000 0.00093 0.00093 2.09160 R16 2.06460 0.00115 0.00000 0.00348 0.00703 2.07163 R17 2.08901 -0.00145 0.00000 0.00168 0.00168 2.09069 R18 2.06615 -0.00008 0.00000 -0.00169 -0.00019 2.06596 R19 5.82289 -0.00050 0.00000 0.07019 0.06757 5.89047 R20 5.83258 -0.00117 0.00000 -0.03292 -0.03741 5.79517 A1 1.71232 0.00021 0.00000 0.00684 0.00232 1.71464 A2 2.09344 0.00035 0.00000 0.01110 0.01319 2.10662 A3 2.13180 0.00037 0.00000 -0.01841 -0.01859 2.11321 A4 1.63356 0.00000 0.00000 -0.06081 -0.06298 1.57058 A5 1.78105 -0.00084 0.00000 -0.01695 -0.01719 1.76386 A6 1.49897 -0.00161 0.00000 0.03989 0.04301 1.54198 A7 2.01224 -0.00003 0.00000 -0.00299 -0.00467 2.00758 A8 1.44541 -0.00032 0.00000 0.02817 0.03241 1.47782 A9 2.16036 -0.00032 0.00000 -0.02080 -0.02420 2.13616 A10 2.07377 0.00127 0.00000 0.00872 0.01005 2.08383 A11 2.03981 -0.00094 0.00000 0.00764 0.00877 2.04858 A12 2.16360 0.00097 0.00000 0.00887 0.00815 2.17175 A13 2.03639 -0.00061 0.00000 0.00326 0.00329 2.03969 A14 2.07612 -0.00038 0.00000 -0.01202 -0.01157 2.06455 A15 1.69639 0.00215 0.00000 0.02956 0.02454 1.72093 A16 2.09204 -0.00115 0.00000 -0.04139 -0.04067 2.05137 A17 2.13599 0.00100 0.00000 0.01493 0.01434 2.15033 A18 1.59636 0.00117 0.00000 0.10758 0.10504 1.70140 A19 1.79418 -0.00125 0.00000 0.01939 0.01913 1.81331 A20 1.50618 -0.00230 0.00000 0.03048 0.03338 1.53955 A21 2.00853 0.00060 0.00000 0.00214 -0.00016 2.00837 A22 1.47111 -0.00083 0.00000 -0.05017 -0.04307 1.42804 A23 1.93372 -0.00124 0.00000 0.02396 0.01653 1.95025 A24 1.47780 0.00004 0.00000 0.04964 0.05030 1.52810 A25 1.62275 -0.00161 0.00000 0.02395 0.02820 1.65095 A26 2.06025 0.00095 0.00000 -0.02472 -0.02623 2.03402 A27 2.17887 -0.00015 0.00000 -0.00731 -0.00566 2.17321 A28 1.97184 0.00044 0.00000 -0.00704 -0.01100 1.96084 A29 1.93572 -0.00188 0.00000 -0.01179 -0.01891 1.91682 A30 1.48406 -0.00060 0.00000 0.00427 0.00426 1.48832 A31 1.63273 -0.00095 0.00000 0.04298 0.04705 1.67978 A32 2.05196 0.00193 0.00000 0.00502 0.00594 2.05790 A33 2.16724 -0.00032 0.00000 -0.00336 -0.00102 2.16623 A34 1.98576 -0.00010 0.00000 -0.01779 -0.02043 1.96533 A35 1.07237 0.00167 0.00000 -0.02728 -0.03161 1.04076 A36 0.76148 0.00138 0.00000 0.00805 0.01271 0.77419 A37 1.06425 0.00129 0.00000 -0.04643 -0.04984 1.01441 A38 0.75951 0.00111 0.00000 -0.06437 -0.06219 0.69732 D1 1.01621 0.00103 0.00000 -0.00822 -0.00858 1.00763 D2 -1.97499 0.00109 0.00000 0.02698 0.02879 -1.94620 D3 2.91840 0.00028 0.00000 -0.02029 -0.02324 2.89517 D4 -0.07279 0.00034 0.00000 0.01492 0.01413 -0.05866 D5 -0.55850 0.00277 0.00000 -0.05732 -0.05800 -0.61650 D6 2.73349 0.00282 0.00000 -0.02212 -0.02063 2.71286 D7 1.45623 0.00065 0.00000 -0.01798 -0.02354 1.43269 D8 -1.53496 0.00071 0.00000 0.01722 0.01382 -1.52114 D9 -0.82895 0.00101 0.00000 -0.17208 -0.17168 -1.00063 D10 -2.88235 -0.00065 0.00000 -0.17792 -0.17774 -3.06010 D11 1.41845 -0.00060 0.00000 -0.15726 -0.15482 1.26364 D12 -2.97729 0.00082 0.00000 -0.18108 -0.18125 3.12465 D13 1.25249 -0.00084 0.00000 -0.18692 -0.18731 1.06518 D14 -0.72989 -0.00079 0.00000 -0.16626 -0.16439 -0.89427 D15 1.29874 0.00119 0.00000 -0.18574 -0.18448 1.11425 D16 -0.75467 -0.00047 0.00000 -0.19158 -0.19055 -0.94521 D17 -2.73705 -0.00042 0.00000 -0.17092 -0.16762 -2.90467 D18 -1.76877 -0.00060 0.00000 -0.14427 -0.14023 -1.90900 D19 2.42441 -0.00096 0.00000 -0.16212 -0.15945 2.26496 D20 -0.00273 0.00008 0.00000 0.06087 0.06129 0.05856 D21 -3.01515 0.00036 0.00000 0.06076 0.06331 -2.95184 D22 2.99115 0.00020 0.00000 0.02644 0.02482 3.01597 D23 -0.02127 0.00048 0.00000 0.02633 0.02684 0.00557 D24 -1.02419 -0.00073 0.00000 0.02126 0.02127 -1.00292 D25 -2.93127 -0.00024 0.00000 -0.00746 -0.00297 -2.93424 D26 0.54961 -0.00198 0.00000 0.07824 0.07955 0.62917 D27 -1.46076 -0.00049 0.00000 -0.00219 0.00383 -1.45693 D28 1.98548 -0.00102 0.00000 0.02248 0.02028 2.00576 D29 0.07839 -0.00054 0.00000 -0.00624 -0.00396 0.07444 D30 -2.72391 -0.00227 0.00000 0.07946 0.07856 -2.64535 D31 1.54890 -0.00079 0.00000 -0.00097 0.00284 1.55175 D32 0.88922 0.00040 0.00000 -0.18100 -0.17910 0.71012 D33 2.94892 0.00132 0.00000 -0.18635 -0.18499 2.76393 D34 -1.36527 0.00189 0.00000 -0.19447 -0.19515 -1.56043 D35 3.03448 -0.00044 0.00000 -0.20901 -0.20781 2.82667 D36 -1.18900 0.00048 0.00000 -0.21436 -0.21370 -1.40270 D37 0.77999 0.00106 0.00000 -0.22249 -0.22386 0.55613 D38 -1.24347 -0.00037 0.00000 -0.19944 -0.19886 -1.44233 D39 0.81623 0.00055 0.00000 -0.20479 -0.20475 0.61148 D40 2.78522 0.00112 0.00000 -0.21291 -0.21491 2.57031 D41 1.80986 0.00261 0.00000 -0.16231 -0.16408 1.64578 D42 -2.38118 0.00136 0.00000 -0.21335 -0.21622 -2.59741 D43 -0.03992 0.00120 0.00000 0.20986 0.20985 0.16993 D44 1.62587 0.00027 0.00000 0.21059 0.20685 1.83272 D45 -1.95706 0.00434 0.00000 0.16318 0.16219 -1.79487 D46 -1.70057 0.00145 0.00000 0.14669 0.15135 -1.54922 D47 -0.03478 0.00051 0.00000 0.14742 0.14835 0.11357 D48 2.66547 0.00458 0.00000 0.10001 0.10370 2.76917 D49 1.86930 -0.00219 0.00000 0.25905 0.25998 2.12928 D50 -2.74810 -0.00313 0.00000 0.25978 0.25698 -2.49112 D51 -0.04785 0.00094 0.00000 0.21237 0.21233 0.16448 D52 -2.05932 0.00298 0.00000 -0.04735 -0.04229 -2.10161 D53 -2.24056 0.00396 0.00000 -0.15172 -0.14297 -2.38353 D54 1.49176 -0.00062 0.00000 0.06389 0.06576 1.55751 D55 1.31052 0.00036 0.00000 -0.04049 -0.03492 1.27559 D56 2.06496 -0.00332 0.00000 0.01796 0.01360 2.07856 D57 2.27030 -0.00391 0.00000 -0.05290 -0.06199 2.20831 D58 -1.50322 0.00107 0.00000 -0.02289 -0.02335 -1.52657 D59 -1.29788 0.00048 0.00000 -0.09376 -0.09893 -1.39681 Item Value Threshold Converged? Maximum Force 0.023022 0.000450 NO RMS Force 0.003406 0.000300 NO Maximum Displacement 0.327294 0.001800 NO RMS Displacement 0.091625 0.001200 NO Predicted change in Energy= 5.169887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515024 1.292130 0.822070 2 6 0 -2.629997 0.658247 0.326852 3 6 0 -2.748815 -0.746367 0.295192 4 6 0 -1.818826 -1.613642 0.802864 5 6 0 -0.097939 -0.960083 -0.355662 6 6 0 -0.054262 0.402166 -0.473667 7 1 0 -1.345094 2.359543 0.629364 8 1 0 -0.958558 0.878284 1.680971 9 1 0 -3.386575 1.243744 -0.222187 10 1 0 -3.591143 -1.162722 -0.283820 11 1 0 -1.921924 -2.677128 0.545294 12 1 0 -1.237104 -1.408361 1.718036 13 1 0 0.540939 -1.409300 0.428623 14 1 0 -0.284643 -1.649932 -1.186948 15 1 0 0.687546 0.951281 0.136409 16 1 0 -0.345217 0.949253 -1.374368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374851 0.000000 3 C 2.440351 1.409986 0.000000 4 C 2.921673 2.458875 1.369225 0.000000 5 C 2.909922 3.081581 2.737961 2.175034 0.000000 6 C 2.145879 2.709395 3.028347 2.967608 1.368048 7 H 1.097899 2.153345 3.424730 4.005087 3.680433 8 H 1.103917 2.162352 2.786556 2.778638 2.875436 9 H 2.143717 1.103023 2.152895 3.416609 3.961035 10 H 3.399936 2.147708 1.103686 2.127280 3.499814 11 H 3.999648 3.416696 2.115216 1.099079 2.662121 12 H 2.858784 2.854192 2.178989 1.103666 2.408085 13 H 3.417529 3.786812 3.358537 2.397979 1.106826 14 H 3.769047 3.622150 3.014185 2.512845 1.096260 15 H 2.331871 3.335901 3.836118 3.647587 2.124249 16 H 2.512042 2.863399 3.382283 3.671552 2.178181 6 7 8 9 10 6 C 0.000000 7 H 2.591187 0.000000 8 H 2.384724 1.857260 0.000000 9 H 3.446129 2.477457 3.106580 0.000000 10 H 3.872266 4.276095 3.867378 2.415931 0.000000 11 H 3.742792 5.070291 3.854710 4.255287 2.401489 12 H 3.079072 3.923515 2.303846 3.926621 3.099881 13 H 2.109455 4.219193 3.008306 4.784095 4.200295 14 H 2.184708 4.527629 3.882138 4.350414 3.462074 15 H 1.106345 2.521474 2.258464 4.100316 4.790906 16 H 1.093261 2.646434 3.117101 3.265594 4.023154 11 12 13 14 15 11 H 0.000000 12 H 1.858513 0.000000 13 H 2.772489 2.196366 0.000000 14 H 2.595474 3.066671 1.830181 0.000000 15 H 4.487970 3.431287 2.383112 3.076155 0.000000 16 H 4.395651 3.989582 3.098196 2.606637 1.830041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264377 -1.466560 0.521856 2 6 0 1.195952 -0.821698 -0.256949 3 6 0 1.299515 0.583731 -0.302830 4 6 0 0.547243 1.440624 0.455192 5 6 0 -1.427911 0.792704 -0.184919 6 6 0 -1.501167 -0.568252 -0.303186 7 1 0 0.048677 -2.532415 0.370829 8 1 0 -0.030609 -1.065446 1.507109 9 1 0 1.769822 -1.397158 -1.002723 10 1 0 1.946152 1.010795 -1.088705 11 1 0 0.573038 2.507535 0.192497 12 1 0 0.244461 1.221881 1.493726 13 1 0 -1.822910 1.229678 0.752147 14 1 0 -1.481592 1.493145 -1.026517 15 1 0 -2.042449 -1.127962 0.482778 16 1 0 -1.472641 -1.103345 -1.256119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2650478 3.8230814 2.3868077 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5105455213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998933 0.002243 0.003764 0.045969 Ang= 5.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116138278082 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007644885 -0.003146530 0.004991220 2 6 0.003210556 -0.003965569 -0.000476038 3 6 -0.005378337 0.007571750 0.002573317 4 6 -0.004869897 0.000166989 0.004708383 5 6 0.016939390 -0.005259873 0.001684990 6 6 0.014086260 0.003200513 -0.001549017 7 1 -0.000857614 0.000452849 0.000600983 8 1 0.000095852 -0.000381109 -0.002976401 9 1 0.000752451 -0.000502383 -0.001058811 10 1 0.000551061 0.000781319 -0.002582340 11 1 0.003708403 -0.001589300 0.000781753 12 1 0.000439317 0.002255709 -0.005211961 13 1 -0.001720237 -0.001650802 -0.000280602 14 1 -0.010512537 0.003033776 -0.000089150 15 1 -0.002203708 0.000790261 0.001036337 16 1 -0.006596075 -0.001757600 -0.002152662 ------------------------------------------------------------------- Cartesian Forces: Max 0.016939390 RMS 0.004653114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007235483 RMS 0.001532944 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00602 0.00375 0.00910 0.01957 0.02237 Eigenvalues --- 0.02309 0.02397 0.03251 0.03360 0.04245 Eigenvalues --- 0.04401 0.04829 0.05209 0.06513 0.06659 Eigenvalues --- 0.07062 0.07247 0.07344 0.07619 0.07663 Eigenvalues --- 0.08788 0.09793 0.10149 0.12884 0.15757 Eigenvalues --- 0.16025 0.16503 0.18300 0.30379 0.31371 Eigenvalues --- 0.34697 0.36378 0.36418 0.36420 0.36468 Eigenvalues --- 0.36826 0.36903 0.37398 0.38954 0.39702 Eigenvalues --- 0.42880 0.593411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D50 D49 D26 1 0.34072 0.30738 -0.27578 -0.23466 -0.16708 D30 D37 D44 D42 D53 1 -0.16542 0.16410 -0.16171 0.15978 0.15851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07188 -0.03443 0.00858 -0.00602 2 R2 -0.33462 0.34072 -0.00622 0.00375 3 R3 -0.00552 0.00005 0.00193 0.00910 4 R4 -0.00665 -0.00441 0.00127 0.01957 5 R5 -0.09131 0.14789 -0.00096 0.02237 6 R6 -0.05034 0.04218 -0.00012 0.02309 7 R7 -0.01358 0.00093 0.00056 0.02397 8 R8 0.07821 -0.05959 0.00066 0.03251 9 R9 -0.01388 -0.00192 -0.00030 0.03360 10 R10 -0.34318 0.30738 -0.00053 0.04245 11 R11 -0.00606 -0.00336 0.00237 0.04401 12 R12 -0.00956 -0.00546 -0.00216 0.04829 13 R13 -0.08870 0.14175 0.00089 0.05209 14 R14 0.11578 -0.04904 -0.00112 0.06513 15 R15 -0.00923 -0.00920 0.00013 0.06659 16 R16 0.00367 0.00116 0.00071 0.07062 17 R17 -0.00901 -0.00806 0.00020 0.07247 18 R18 0.00552 0.00320 0.00022 0.07344 19 R19 0.12859 -0.03639 0.00111 0.07619 20 R20 0.15273 0.03789 0.00034 0.07663 21 A1 0.04254 -0.02726 -0.00105 0.08788 22 A2 -0.03407 0.00802 -0.00279 0.09793 23 A3 -0.02222 0.03321 -0.00044 0.10149 24 A4 0.04638 0.00005 0.00073 0.12884 25 A5 0.02666 -0.00417 0.00074 0.15757 26 A6 0.14131 -0.09583 0.00008 0.16025 27 A7 -0.01710 0.00376 0.00309 0.16503 28 A8 0.01029 -0.01624 -0.00167 0.18300 29 A9 -0.01582 0.03281 0.00029 0.30379 30 A10 0.00130 0.00354 0.00016 0.31371 31 A11 0.02113 -0.03242 0.00431 0.34697 32 A12 -0.02045 0.01212 0.00002 0.36378 33 A13 0.02019 -0.02098 0.00097 0.36418 34 A14 0.00344 0.00922 0.00040 0.36420 35 A15 0.03892 -0.03583 -0.00036 0.36468 36 A16 -0.02598 0.03185 -0.00058 0.36826 37 A17 -0.02977 0.01731 0.00025 0.36903 38 A18 0.00995 -0.09598 -0.00487 0.37398 39 A19 0.02288 -0.01737 -0.00234 0.38954 40 A20 0.13497 -0.08770 0.00239 0.39702 41 A21 -0.02420 0.00758 0.00259 0.42880 42 A22 0.02936 0.02963 -0.00751 0.59341 43 A23 0.01265 -0.01179 0.000001000.00000 44 A24 0.06581 -0.07227 0.000001000.00000 45 A25 0.12223 -0.07588 0.000001000.00000 46 A26 -0.03066 0.05098 0.000001000.00000 47 A27 -0.09167 0.00478 0.000001000.00000 48 A28 0.02924 0.02557 0.000001000.00000 49 A29 0.01379 -0.00023 0.000001000.00000 50 A30 0.07568 -0.04618 0.000001000.00000 51 A31 0.11826 -0.09176 0.000001000.00000 52 A32 -0.02984 0.03556 0.000001000.00000 53 A33 -0.08329 0.00718 0.000001000.00000 54 A34 0.02523 0.02175 0.000001000.00000 55 A35 -0.12737 0.08708 0.000001000.00000 56 A36 -0.10743 0.03815 0.000001000.00000 57 A37 -0.12256 0.10115 0.000001000.00000 58 A38 -0.08897 0.09043 0.000001000.00000 59 D1 -0.03534 0.03230 0.000001000.00000 60 D2 -0.07970 0.01087 0.000001000.00000 61 D3 0.01379 0.01170 0.000001000.00000 62 D4 -0.03056 -0.00973 0.000001000.00000 63 D5 -0.22429 0.15626 0.000001000.00000 64 D6 -0.26865 0.13483 0.000001000.00000 65 D7 -0.02810 0.03110 0.000001000.00000 66 D8 -0.07246 0.00968 0.000001000.00000 67 D9 0.04578 0.09654 0.000001000.00000 68 D10 0.04871 0.07543 0.000001000.00000 69 D11 0.02218 0.05334 0.000001000.00000 70 D12 0.05981 0.09830 0.000001000.00000 71 D13 0.06274 0.07720 0.000001000.00000 72 D14 0.03622 0.05511 0.000001000.00000 73 D15 0.04705 0.11412 0.000001000.00000 74 D16 0.04998 0.09301 0.000001000.00000 75 D17 0.02345 0.07093 0.000001000.00000 76 D18 0.00246 0.05933 0.000001000.00000 77 D19 0.04235 0.05036 0.000001000.00000 78 D20 -0.01281 -0.03456 0.000001000.00000 79 D21 -0.04209 -0.03826 0.000001000.00000 80 D22 0.02877 -0.01005 0.000001000.00000 81 D23 -0.00051 -0.01375 0.000001000.00000 82 D24 0.04023 -0.04042 0.000001000.00000 83 D25 -0.00144 -0.00926 0.000001000.00000 84 D26 0.22378 -0.16708 0.000001000.00000 85 D27 0.03469 -0.02219 0.000001000.00000 86 D28 0.07102 -0.03876 0.000001000.00000 87 D29 0.02935 -0.00760 0.000001000.00000 88 D30 0.25456 -0.16542 0.000001000.00000 89 D31 0.06548 -0.02053 0.000001000.00000 90 D32 0.02773 0.10468 0.000001000.00000 91 D33 0.02455 0.12735 0.000001000.00000 92 D34 0.05682 0.14901 0.000001000.00000 93 D35 0.02198 0.11977 0.000001000.00000 94 D36 0.01879 0.14244 0.000001000.00000 95 D37 0.05106 0.16410 0.000001000.00000 96 D38 0.03382 0.10344 0.000001000.00000 97 D39 0.03064 0.12611 0.000001000.00000 98 D40 0.06291 0.14777 0.000001000.00000 99 D41 0.06881 0.11623 0.000001000.00000 100 D42 0.04373 0.15978 0.000001000.00000 101 D43 -0.03620 -0.12059 0.000001000.00000 102 D44 0.05045 -0.16171 0.000001000.00000 103 D45 -0.15587 0.00162 0.000001000.00000 104 D46 -0.10869 -0.05044 0.000001000.00000 105 D47 -0.02204 -0.09156 0.000001000.00000 106 D48 -0.22836 0.07178 0.000001000.00000 107 D49 0.08197 -0.23466 0.000001000.00000 108 D50 0.16862 -0.27578 0.000001000.00000 109 D51 -0.03770 -0.11245 0.000001000.00000 110 D52 -0.07428 0.07718 0.000001000.00000 111 D53 -0.07001 0.15851 0.000001000.00000 112 D54 0.12364 -0.10753 0.000001000.00000 113 D55 0.12790 -0.02620 0.000001000.00000 114 D56 0.07510 -0.07342 0.000001000.00000 115 D57 0.09890 -0.04901 0.000001000.00000 116 D58 -0.13328 0.08602 0.000001000.00000 117 D59 -0.10948 0.11043 0.000001000.00000 RFO step: Lambda0=6.082193075D-03 Lambda=-5.33536075D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.04704542 RMS(Int)= 0.00189095 Iteration 2 RMS(Cart)= 0.00185053 RMS(Int)= 0.00073340 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00073340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59809 -0.00334 0.00000 0.00762 0.00779 2.60588 R2 4.05512 0.00324 0.00000 -0.10865 -0.10976 3.94536 R3 2.07473 0.00020 0.00000 0.00013 0.00013 2.07486 R4 2.08610 -0.00162 0.00000 -0.00067 0.00051 2.08661 R5 4.74707 0.00241 0.00000 -0.11274 -0.11177 4.63531 R6 2.66449 -0.00724 0.00000 -0.01692 -0.01625 2.64823 R7 2.08441 -0.00026 0.00000 -0.00075 -0.00075 2.08366 R8 2.58746 0.00346 0.00000 0.03795 0.03848 2.62594 R9 2.08566 0.00064 0.00000 0.00331 0.00331 2.08897 R10 4.11022 0.00256 0.00000 -0.08378 -0.08431 4.02591 R11 2.07696 0.00101 0.00000 0.00432 0.00432 2.08128 R12 2.08563 -0.00182 0.00000 -0.00168 -0.00127 2.08436 R13 4.74859 0.00105 0.00000 -0.12876 -0.12802 4.62057 R14 2.58524 0.00204 0.00000 0.02650 0.02583 2.61107 R15 2.09160 -0.00052 0.00000 0.00129 0.00129 2.09289 R16 2.07163 0.00053 0.00000 0.00125 0.00118 2.07281 R17 2.09069 -0.00051 0.00000 0.00100 0.00100 2.09169 R18 2.06596 0.00164 0.00000 0.00209 0.00313 2.06910 R19 5.89047 -0.00033 0.00000 -0.04116 -0.04230 5.84817 R20 5.79517 -0.00200 0.00000 -0.13362 -0.13397 5.66120 A1 1.71464 0.00112 0.00000 0.02264 0.02167 1.73631 A2 2.10662 -0.00118 0.00000 -0.00185 -0.00145 2.10517 A3 2.11321 0.00105 0.00000 -0.01233 -0.01269 2.10052 A4 1.57058 0.00033 0.00000 -0.02793 -0.02901 1.54157 A5 1.76386 -0.00001 0.00000 0.00002 -0.00067 1.76319 A6 1.54198 -0.00124 0.00000 0.01784 0.01916 1.56113 A7 2.00758 0.00019 0.00000 -0.00060 -0.00139 2.00619 A8 1.47782 0.00011 0.00000 0.03018 0.03176 1.50958 A9 2.13616 0.00178 0.00000 -0.01821 -0.01893 2.11724 A10 2.08383 -0.00071 0.00000 0.00198 0.00234 2.08616 A11 2.04858 -0.00099 0.00000 0.01566 0.01593 2.06451 A12 2.17175 -0.00120 0.00000 -0.01003 -0.01029 2.16146 A13 2.03969 -0.00040 0.00000 0.00543 0.00545 2.04513 A14 2.06455 0.00151 0.00000 0.00283 0.00291 2.06747 A15 1.72093 0.00121 0.00000 0.03638 0.03534 1.75627 A16 2.05137 0.00097 0.00000 -0.00231 -0.00227 2.04910 A17 2.15033 -0.00020 0.00000 -0.00678 -0.00703 2.14330 A18 1.70140 0.00060 0.00000 0.06091 0.06088 1.76227 A19 1.81331 -0.00178 0.00000 0.00019 0.00053 1.81384 A20 1.53955 -0.00160 0.00000 -0.00353 -0.00316 1.53639 A21 2.00837 0.00002 0.00000 -0.00519 -0.00553 2.00284 A22 1.42804 -0.00132 0.00000 -0.02491 -0.02457 1.40346 A23 1.95025 -0.00140 0.00000 -0.00082 -0.00283 1.94742 A24 1.52810 -0.00027 0.00000 0.06234 0.06255 1.59064 A25 1.65095 -0.00085 0.00000 -0.03018 -0.02949 1.62146 A26 2.03402 0.00152 0.00000 -0.00606 -0.00639 2.02763 A27 2.17321 -0.00054 0.00000 -0.00783 -0.00767 2.16555 A28 1.96084 0.00044 0.00000 0.00257 0.00274 1.96358 A29 1.91682 -0.00119 0.00000 -0.01362 -0.01525 1.90157 A30 1.48832 -0.00005 0.00000 0.03811 0.03807 1.52638 A31 1.67978 -0.00078 0.00000 -0.00906 -0.00843 1.67135 A32 2.05790 0.00123 0.00000 0.00502 0.00546 2.06336 A33 2.16623 -0.00065 0.00000 -0.01047 -0.01014 2.15608 A34 1.96533 0.00050 0.00000 0.00160 0.00104 1.96637 A35 1.04076 0.00080 0.00000 0.01563 0.01482 1.05558 A36 0.77419 0.00033 0.00000 0.02461 0.02466 0.79885 A37 1.01441 0.00060 0.00000 -0.00330 -0.00437 1.01004 A38 0.69732 0.00061 0.00000 -0.01307 -0.01100 0.68631 D1 1.00763 0.00081 0.00000 -0.00522 -0.00471 1.00292 D2 -1.94620 0.00042 0.00000 -0.00332 -0.00236 -1.94856 D3 2.89517 0.00115 0.00000 0.00939 0.00863 2.90380 D4 -0.05866 0.00075 0.00000 0.01129 0.01098 -0.04768 D5 -0.61650 0.00140 0.00000 -0.03795 -0.03795 -0.65445 D6 2.71286 0.00100 0.00000 -0.03605 -0.03560 2.67726 D7 1.43269 0.00076 0.00000 -0.00920 -0.01115 1.42153 D8 -1.52114 0.00036 0.00000 -0.00730 -0.00880 -1.52994 D9 -1.00063 0.00014 0.00000 -0.08578 -0.08585 -1.08648 D10 -3.06010 -0.00103 0.00000 -0.10370 -0.10380 3.11929 D11 1.26364 -0.00157 0.00000 -0.10893 -0.10839 1.15525 D12 3.12465 0.00103 0.00000 -0.09133 -0.09144 3.03321 D13 1.06518 -0.00015 0.00000 -0.10924 -0.10939 0.95579 D14 -0.89427 -0.00068 0.00000 -0.11447 -0.11398 -1.00825 D15 1.11425 0.00108 0.00000 -0.09433 -0.09393 1.02032 D16 -0.94521 -0.00010 0.00000 -0.11224 -0.11188 -1.05710 D17 -2.90467 -0.00063 0.00000 -0.11747 -0.11647 -3.02114 D18 -1.90900 -0.00188 0.00000 -0.10754 -0.10641 -2.01541 D19 2.26496 -0.00065 0.00000 -0.10703 -0.10580 2.15916 D20 0.05856 -0.00064 0.00000 0.01052 0.01060 0.06916 D21 -2.95184 0.00003 0.00000 0.02628 0.02673 -2.92511 D22 3.01597 -0.00023 0.00000 0.00736 0.00695 3.02292 D23 0.00557 0.00044 0.00000 0.02312 0.02308 0.02866 D24 -1.00292 -0.00016 0.00000 0.03512 0.03576 -0.96716 D25 -2.93424 0.00086 0.00000 0.01338 0.01394 -2.92029 D26 0.62917 -0.00133 0.00000 0.05374 0.05385 0.68302 D27 -1.45693 -0.00024 0.00000 0.01617 0.01671 -1.44022 D28 2.00576 -0.00098 0.00000 0.01932 0.01959 2.02535 D29 0.07444 0.00004 0.00000 -0.00242 -0.00222 0.07221 D30 -2.64535 -0.00215 0.00000 0.03794 0.03768 -2.60766 D31 1.55175 -0.00106 0.00000 0.00036 0.00055 1.55229 D32 0.71012 -0.00063 0.00000 -0.09485 -0.09489 0.61523 D33 2.76393 0.00068 0.00000 -0.07490 -0.07463 2.68930 D34 -1.56043 0.00111 0.00000 -0.06760 -0.06817 -1.62860 D35 2.82667 0.00030 0.00000 -0.08341 -0.08321 2.74346 D36 -1.40270 0.00161 0.00000 -0.06346 -0.06295 -1.46565 D37 0.55613 0.00204 0.00000 -0.05616 -0.05650 0.49963 D38 -1.44233 -0.00025 0.00000 -0.08967 -0.08970 -1.53203 D39 0.61148 0.00106 0.00000 -0.06972 -0.06943 0.54205 D40 2.57031 0.00149 0.00000 -0.06242 -0.06298 2.50733 D41 1.64578 0.00154 0.00000 -0.04259 -0.04253 1.60326 D42 -2.59741 0.00237 0.00000 -0.05253 -0.05307 -2.65048 D43 0.16993 -0.00039 0.00000 0.10104 0.10102 0.27095 D44 1.83272 -0.00062 0.00000 0.14130 0.14043 1.97314 D45 -1.79487 0.00218 0.00000 0.13263 0.13221 -1.66267 D46 -1.54922 0.00000 0.00000 0.02861 0.02943 -1.51979 D47 0.11357 -0.00023 0.00000 0.06887 0.06884 0.18241 D48 2.76917 0.00257 0.00000 0.06020 0.06061 2.82978 D49 2.12928 -0.00324 0.00000 0.05224 0.05225 2.18153 D50 -2.49112 -0.00347 0.00000 0.09250 0.09166 -2.39946 D51 0.16448 -0.00067 0.00000 0.08383 0.08343 0.24792 D52 -2.10161 0.00282 0.00000 0.03046 0.03142 -2.07019 D53 -2.38353 0.00376 0.00000 0.00321 0.00413 -2.37940 D54 1.55751 -0.00061 0.00000 0.05538 0.05581 1.61332 D55 1.27559 0.00033 0.00000 0.02813 0.02852 1.30411 D56 2.07856 -0.00254 0.00000 -0.03064 -0.03149 2.04707 D57 2.20831 -0.00307 0.00000 -0.09115 -0.09354 2.11477 D58 -1.52657 0.00033 0.00000 -0.03784 -0.03801 -1.56457 D59 -1.39681 -0.00020 0.00000 -0.09835 -0.10005 -1.49687 Item Value Threshold Converged? Maximum Force 0.007235 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.209375 0.001800 NO RMS Displacement 0.047119 0.001200 NO Predicted change in Energy= 4.228706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486253 1.262397 0.813698 2 6 0 -2.632609 0.668426 0.329312 3 6 0 -2.763766 -0.725796 0.276197 4 6 0 -1.812528 -1.611839 0.767148 5 6 0 -0.084404 -0.961582 -0.295601 6 6 0 -0.084682 0.408230 -0.476609 7 1 0 -1.298319 2.331657 0.649703 8 1 0 -0.949171 0.821393 1.671771 9 1 0 -3.386831 1.284306 -0.188016 10 1 0 -3.608491 -1.131492 -0.310181 11 1 0 -1.913777 -2.671715 0.485338 12 1 0 -1.257024 -1.433877 1.703282 13 1 0 0.579024 -1.348806 0.502207 14 1 0 -0.238844 -1.688189 -1.102664 15 1 0 0.687051 1.005405 0.045863 16 1 0 -0.456013 0.898592 -1.382426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378971 0.000000 3 C 2.423604 1.401384 0.000000 4 C 2.893070 2.462487 1.389590 0.000000 5 C 2.853385 3.088817 2.749823 2.130418 0.000000 6 C 2.087797 2.684985 3.005033 2.934802 1.381719 7 H 1.097967 2.156228 3.411020 3.978614 3.634916 8 H 1.104188 2.158601 2.763001 2.735754 2.792378 9 H 2.148513 1.102628 2.155044 3.431972 3.995198 10 H 3.390826 2.144995 1.105437 2.148687 3.528211 11 H 3.970873 3.420176 2.133734 1.101365 2.623171 12 H 2.848473 2.863513 2.192765 1.102996 2.365086 13 H 3.343767 3.796539 3.407854 2.420517 1.107510 14 H 3.732884 3.651616 3.033593 2.445098 1.096886 15 H 2.319237 3.348737 3.867589 3.690272 2.140275 16 H 2.452898 2.778596 3.273437 3.572544 2.186213 6 7 8 9 10 6 C 0.000000 7 H 2.537926 0.000000 8 H 2.352356 1.856724 0.000000 9 H 3.428555 2.482056 3.100852 0.000000 10 H 3.849113 4.272198 3.848880 2.429020 0.000000 11 H 3.709041 5.043762 3.813121 4.274739 2.424292 12 H 3.085395 3.910369 2.276403 3.937208 3.110445 13 H 2.117961 4.134245 2.900521 4.810166 4.271122 14 H 2.193326 4.511368 3.807893 4.425170 3.506061 15 H 1.106873 2.462775 2.314013 4.090110 4.810902 16 H 1.094919 2.625396 3.094719 3.188273 3.899881 11 12 13 14 15 11 H 0.000000 12 H 1.856597 0.000000 13 H 2.822132 2.195652 0.000000 14 H 2.508879 2.995779 1.832948 0.000000 15 H 4.525335 3.532217 2.400464 3.071131 0.000000 16 H 4.284940 3.950142 3.110297 2.610913 1.832489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288236 -1.421890 0.534360 2 6 0 1.241962 -0.775714 -0.223549 3 6 0 1.288589 0.622947 -0.297381 4 6 0 0.454487 1.464464 0.428624 5 6 0 -1.455798 0.727211 -0.159552 6 6 0 -1.436905 -0.641801 -0.345552 7 1 0 0.115541 -2.499665 0.415581 8 1 0 -0.030572 -1.003362 1.505147 9 1 0 1.866268 -1.356963 -0.922248 10 1 0 1.933910 1.066124 -1.077858 11 1 0 0.429362 2.526709 0.138784 12 1 0 0.167404 1.264210 1.474608 13 1 0 -1.909493 1.085684 0.785031 14 1 0 -1.548750 1.456784 -0.973334 15 1 0 -2.019091 -1.273014 0.352872 16 1 0 -1.288008 -1.117805 -1.320282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3249517 3.8689510 2.4152400 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8411511529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.003106 0.009125 -0.022385 Ang= 2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115831772066 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011691734 -0.002996230 0.001331244 2 6 -0.005668573 -0.015815883 -0.004509855 3 6 -0.001053609 0.006849849 0.003263899 4 6 0.002112929 0.008432168 -0.006114762 5 6 0.003008029 -0.011091649 0.008469343 6 6 0.001116250 0.012547734 0.005812573 7 1 -0.001342695 0.001037351 0.000859279 8 1 -0.000896584 0.000844390 -0.000309917 9 1 0.000361113 -0.000773013 -0.000520951 10 1 0.001611577 0.000384169 0.000031568 11 1 0.002751765 0.000473213 0.000850352 12 1 -0.002189241 0.002210939 -0.002526508 13 1 -0.000631297 -0.001063544 -0.001520592 14 1 -0.007396876 0.003364200 -0.001677479 15 1 -0.000521111 -0.000981823 -0.000082032 16 1 -0.002953410 -0.003421872 -0.003356163 ------------------------------------------------------------------- Cartesian Forces: Max 0.015815883 RMS 0.004909948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013128417 RMS 0.001962523 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02538 0.00651 0.01498 0.02225 0.02266 Eigenvalues --- 0.02313 0.02402 0.03265 0.03539 0.04303 Eigenvalues --- 0.04430 0.04875 0.05165 0.06470 0.06601 Eigenvalues --- 0.07063 0.07192 0.07281 0.07571 0.07670 Eigenvalues --- 0.08665 0.09741 0.10282 0.12724 0.15729 Eigenvalues --- 0.15998 0.16578 0.18391 0.30186 0.31054 Eigenvalues --- 0.34746 0.36378 0.36419 0.36420 0.36468 Eigenvalues --- 0.36826 0.36902 0.37413 0.38813 0.39722 Eigenvalues --- 0.42863 0.592431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D50 R13 R5 1 0.39416 0.36429 -0.24789 0.21879 0.20363 D49 D26 D44 D30 D5 1 -0.18791 -0.17985 -0.17655 -0.17042 0.15756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06845 -0.06489 -0.00465 -0.02538 2 R2 -0.30747 0.39416 -0.00388 0.00651 3 R3 -0.00553 -0.00179 -0.00238 0.01498 4 R4 -0.00628 -0.00524 0.00103 0.02225 5 R5 -0.06253 0.20363 -0.00250 0.02266 6 R6 -0.04644 0.06307 -0.00284 0.02313 7 R7 -0.01334 0.00174 0.00038 0.02402 8 R8 0.07004 -0.04314 0.00088 0.03265 9 R9 -0.01462 0.00326 -0.00002 0.03539 10 R10 -0.32198 0.36429 -0.00033 0.04303 11 R11 -0.00707 0.00119 0.00067 0.04430 12 R12 -0.01061 -0.00251 -0.00429 0.04875 13 R13 -0.05746 0.21879 -0.00131 0.05165 14 R14 0.10863 -0.05999 -0.00298 0.06470 15 R15 -0.00950 -0.00629 -0.00105 0.06601 16 R16 0.00155 0.00088 0.00202 0.07063 17 R17 -0.00921 -0.00558 0.00039 0.07192 18 R18 0.00319 -0.00008 0.00007 0.07281 19 R19 0.13882 -0.00132 0.00153 0.07571 20 R20 0.18620 0.08057 0.00227 0.07670 21 A1 0.03925 -0.02970 -0.00238 0.08665 22 A2 -0.03503 0.01274 0.00357 0.09741 23 A3 -0.02510 0.03541 0.00058 0.10282 24 A4 0.05442 0.01210 0.00070 0.12724 25 A5 0.02656 -0.00914 -0.00130 0.15729 26 A6 0.13762 -0.10503 -0.00035 0.15998 27 A7 -0.01955 0.00879 -0.00005 0.16578 28 A8 0.00059 -0.02783 -0.00467 0.18391 29 A9 -0.01284 0.03777 -0.00175 0.30186 30 A10 0.00146 -0.00057 0.00206 0.31054 31 A11 0.01847 -0.03397 0.00829 0.34746 32 A12 -0.01693 0.03003 0.00009 0.36378 33 A13 0.01851 -0.03502 -0.00081 0.36419 34 A14 0.00259 0.00652 0.00035 0.36420 35 A15 0.03269 -0.05486 -0.00111 0.36468 36 A16 -0.02840 0.03124 0.00050 0.36826 37 A17 -0.03245 0.03047 -0.00263 0.36902 38 A18 -0.00446 -0.09036 0.00646 0.37413 39 A19 0.02376 -0.01014 0.00349 0.38813 40 A20 0.13456 -0.08689 -0.00130 0.39722 41 A21 -0.02352 0.00582 0.00197 0.42863 42 A22 0.03414 0.03113 -0.01272 0.59243 43 A23 0.01419 -0.00412 0.000001000.00000 44 A24 0.05151 -0.08479 0.000001000.00000 45 A25 0.12731 -0.05950 0.000001000.00000 46 A26 -0.03125 0.04237 0.000001000.00000 47 A27 -0.08776 0.02129 0.000001000.00000 48 A28 0.02363 0.01115 0.000001000.00000 49 A29 0.01975 0.00867 0.000001000.00000 50 A30 0.06321 -0.06379 0.000001000.00000 51 A31 0.12057 -0.08531 0.000001000.00000 52 A32 -0.03080 0.02893 0.000001000.00000 53 A33 -0.08023 0.02729 0.000001000.00000 54 A34 0.02202 0.00653 0.000001000.00000 55 A35 -0.13069 0.08151 0.000001000.00000 56 A36 -0.11266 0.04388 0.000001000.00000 57 A37 -0.12199 0.10284 0.000001000.00000 58 A38 -0.08721 0.08832 0.000001000.00000 59 D1 -0.03283 0.02355 0.000001000.00000 60 D2 -0.07851 0.00742 0.000001000.00000 61 D3 0.01315 -0.00306 0.000001000.00000 62 D4 -0.03253 -0.01919 0.000001000.00000 63 D5 -0.21326 0.15756 0.000001000.00000 64 D6 -0.25895 0.14143 0.000001000.00000 65 D7 -0.02287 0.02318 0.000001000.00000 66 D8 -0.06856 0.00705 0.000001000.00000 67 D9 0.06811 0.08895 0.000001000.00000 68 D10 0.07493 0.08036 0.000001000.00000 69 D11 0.04781 0.07906 0.000001000.00000 70 D12 0.08318 0.08865 0.000001000.00000 71 D13 0.09000 0.08007 0.000001000.00000 72 D14 0.06288 0.07876 0.000001000.00000 73 D15 0.07197 0.10257 0.000001000.00000 74 D16 0.07879 0.09398 0.000001000.00000 75 D17 0.05167 0.09268 0.000001000.00000 76 D18 0.02718 0.08289 0.000001000.00000 77 D19 0.06723 0.06920 0.000001000.00000 78 D20 -0.01478 -0.02285 0.000001000.00000 79 D21 -0.04862 -0.03537 0.000001000.00000 80 D22 0.02861 -0.00351 0.000001000.00000 81 D23 -0.00523 -0.01602 0.000001000.00000 82 D24 0.03247 -0.04541 0.000001000.00000 83 D25 -0.00509 -0.01129 0.000001000.00000 84 D26 0.20963 -0.17985 0.000001000.00000 85 D27 0.02726 -0.01677 0.000001000.00000 86 D28 0.06794 -0.03598 0.000001000.00000 87 D29 0.03038 -0.00186 0.000001000.00000 88 D30 0.24510 -0.17042 0.000001000.00000 89 D31 0.06273 -0.00733 0.000001000.00000 90 D32 0.04954 0.08454 0.000001000.00000 91 D33 0.04234 0.09104 0.000001000.00000 92 D34 0.07471 0.09433 0.000001000.00000 93 D35 0.04071 0.09254 0.000001000.00000 94 D36 0.03351 0.09904 0.000001000.00000 95 D37 0.06587 0.10233 0.000001000.00000 96 D38 0.05291 0.07539 0.000001000.00000 97 D39 0.04571 0.08188 0.000001000.00000 98 D40 0.07807 0.08517 0.000001000.00000 99 D41 0.08241 0.05434 0.000001000.00000 100 D42 0.05831 0.09879 0.000001000.00000 101 D43 -0.05726 -0.11658 0.000001000.00000 102 D44 0.01792 -0.17655 0.000001000.00000 103 D45 -0.18693 -0.02559 0.000001000.00000 104 D46 -0.11279 -0.03188 0.000001000.00000 105 D47 -0.03762 -0.09186 0.000001000.00000 106 D48 -0.24246 0.05911 0.000001000.00000 107 D49 0.07220 -0.18791 0.000001000.00000 108 D50 0.14737 -0.24789 0.000001000.00000 109 D51 -0.05747 -0.09692 0.000001000.00000 110 D52 -0.08235 0.04368 0.000001000.00000 111 D53 -0.07283 0.10019 0.000001000.00000 112 D54 0.11055 -0.11600 0.000001000.00000 113 D55 0.12007 -0.05949 0.000001000.00000 114 D56 0.08499 -0.04450 0.000001000.00000 115 D57 0.11943 -0.00012 0.000001000.00000 116 D58 -0.12122 0.10434 0.000001000.00000 117 D59 -0.08678 0.14872 0.000001000.00000 RFO step: Lambda0=8.259973454D-04 Lambda=-4.00523056D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03069015 RMS(Int)= 0.00135508 Iteration 2 RMS(Cart)= 0.00096381 RMS(Int)= 0.00075016 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00075016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60588 0.00745 0.00000 0.01189 0.01126 2.61714 R2 3.94536 -0.00482 0.00000 0.02367 0.02491 3.97027 R3 2.07486 0.00065 0.00000 0.00148 0.00148 2.07634 R4 2.08661 -0.00151 0.00000 -0.00324 -0.00304 2.08358 R5 4.63531 -0.00024 0.00000 -0.06417 -0.06453 4.57077 R6 2.64823 -0.01313 0.00000 -0.01016 -0.01117 2.63706 R7 2.08366 -0.00043 0.00000 -0.00047 -0.00047 2.08319 R8 2.62594 -0.00506 0.00000 -0.01867 -0.01909 2.60685 R9 2.08897 -0.00139 0.00000 -0.00344 -0.00344 2.08554 R10 4.02591 -0.00409 0.00000 0.01130 0.01180 4.03771 R11 2.08128 -0.00093 0.00000 -0.00316 -0.00316 2.07812 R12 2.08436 -0.00143 0.00000 -0.00639 -0.00508 2.07929 R13 4.62057 -0.00226 0.00000 -0.09127 -0.09169 4.52887 R14 2.61107 0.00346 0.00000 0.00070 0.00163 2.61270 R15 2.09289 -0.00110 0.00000 -0.00466 -0.00466 2.08823 R16 2.07281 0.00111 0.00000 -0.00079 0.00161 2.07443 R17 2.09169 -0.00093 0.00000 -0.00417 -0.00417 2.08751 R18 2.06910 0.00107 0.00000 0.00267 0.00330 2.07240 R19 5.84817 0.00054 0.00000 -0.07737 -0.07767 5.77050 R20 5.66120 -0.00165 0.00000 -0.06813 -0.06957 5.59163 A1 1.73631 -0.00057 0.00000 0.01085 0.01140 1.74771 A2 2.10517 -0.00034 0.00000 -0.00602 -0.00620 2.09897 A3 2.10052 0.00018 0.00000 0.00768 0.00746 2.10797 A4 1.54157 -0.00096 0.00000 -0.00437 -0.00395 1.53762 A5 1.76319 0.00061 0.00000 0.00584 0.00543 1.76862 A6 1.56113 0.00101 0.00000 -0.02073 -0.02052 1.54062 A7 2.00619 -0.00022 0.00000 -0.00022 0.00006 2.00624 A8 1.50958 0.00066 0.00000 0.00881 0.00880 1.51838 A9 2.11724 0.00123 0.00000 0.00073 0.00005 2.11729 A10 2.08616 -0.00011 0.00000 0.00409 0.00433 2.09049 A11 2.06451 -0.00102 0.00000 -0.00244 -0.00211 2.06240 A12 2.16146 -0.00028 0.00000 -0.02073 -0.02115 2.14031 A13 2.04513 0.00034 0.00000 0.01031 0.01043 2.05557 A14 2.06747 -0.00010 0.00000 0.00910 0.00933 2.07679 A15 1.75627 0.00241 0.00000 0.02263 0.02318 1.77945 A16 2.04910 -0.00043 0.00000 0.01590 0.01573 2.06483 A17 2.14330 -0.00039 0.00000 -0.01212 -0.01183 2.13147 A18 1.76227 0.00126 0.00000 -0.02512 -0.02573 1.73654 A19 1.81384 -0.00160 0.00000 -0.01243 -0.01406 1.79977 A20 1.53639 -0.00015 0.00000 -0.02925 -0.02838 1.50802 A21 2.00284 0.00046 0.00000 0.00281 0.00255 2.00540 A22 1.40346 -0.00161 0.00000 0.00389 0.00575 1.40921 A23 1.94742 -0.00127 0.00000 -0.00842 -0.00923 1.93818 A24 1.59064 0.00027 0.00000 0.01335 0.01369 1.60434 A25 1.62146 0.00047 0.00000 -0.05598 -0.05637 1.56509 A26 2.02763 0.00097 0.00000 0.02631 0.02596 2.05359 A27 2.16555 -0.00114 0.00000 -0.01903 -0.02084 2.14470 A28 1.96358 0.00060 0.00000 0.02383 0.02386 1.98744 A29 1.90157 -0.00166 0.00000 -0.00398 -0.00492 1.89665 A30 1.52638 -0.00024 0.00000 0.02950 0.02985 1.55623 A31 1.67135 0.00201 0.00000 -0.04954 -0.04985 1.62150 A32 2.06336 0.00145 0.00000 0.01508 0.01482 2.07819 A33 2.15608 -0.00233 0.00000 -0.02214 -0.02366 2.13242 A34 1.96637 0.00107 0.00000 0.02283 0.02378 1.99015 A35 1.05558 -0.00097 0.00000 0.04485 0.04514 1.10072 A36 0.79885 -0.00133 0.00000 0.00864 0.01110 0.80994 A37 1.01004 -0.00219 0.00000 0.03956 0.04012 1.05017 A38 0.68631 -0.00175 0.00000 0.03271 0.03324 0.71956 D1 1.00292 0.00110 0.00000 0.01421 0.01465 1.01756 D2 -1.94856 0.00062 0.00000 -0.00020 0.00024 -1.94832 D3 2.90380 0.00133 0.00000 0.02648 0.02666 2.93045 D4 -0.04768 0.00085 0.00000 0.01207 0.01226 -0.03543 D5 -0.65445 0.00021 0.00000 0.03044 0.03035 -0.62410 D6 2.67726 -0.00026 0.00000 0.01603 0.01595 2.69321 D7 1.42153 0.00110 0.00000 0.01833 0.01827 1.43981 D8 -1.52994 0.00062 0.00000 0.00392 0.00387 -1.52607 D9 -1.08648 0.00137 0.00000 0.02739 0.02719 -1.05929 D10 3.11929 0.00015 0.00000 0.00101 0.00092 3.12021 D11 1.15525 -0.00089 0.00000 -0.02493 -0.02500 1.13025 D12 3.03321 0.00174 0.00000 0.02814 0.02796 3.06117 D13 0.95579 0.00051 0.00000 0.00175 0.00169 0.95748 D14 -1.00825 -0.00053 0.00000 -0.02419 -0.02423 -1.03248 D15 1.02032 0.00170 0.00000 0.03226 0.03180 1.05212 D16 -1.05710 0.00047 0.00000 0.00587 0.00554 -1.05156 D17 -3.02114 -0.00057 0.00000 -0.02007 -0.02038 -3.04152 D18 -2.01541 -0.00057 0.00000 -0.02663 -0.02688 -2.04229 D19 2.15916 -0.00026 0.00000 -0.02034 -0.02037 2.13879 D20 0.06916 -0.00039 0.00000 -0.02587 -0.02563 0.04354 D21 -2.92511 -0.00009 0.00000 -0.01623 -0.01590 -2.94100 D22 3.02292 0.00018 0.00000 -0.01095 -0.01077 3.01215 D23 0.02866 0.00047 0.00000 -0.00131 -0.00104 0.02761 D24 -0.96716 -0.00035 0.00000 -0.00029 -0.00127 -0.96843 D25 -2.92029 0.00021 0.00000 -0.00627 -0.00610 -2.92639 D26 0.68302 0.00097 0.00000 -0.02372 -0.02340 0.65962 D27 -1.44022 -0.00105 0.00000 -0.01213 -0.01070 -1.45091 D28 2.02535 -0.00062 0.00000 -0.00999 -0.01107 2.01428 D29 0.07221 -0.00005 0.00000 -0.01597 -0.01589 0.05632 D30 -2.60766 0.00071 0.00000 -0.03342 -0.03319 -2.64085 D31 1.55229 -0.00131 0.00000 -0.02183 -0.02049 1.53180 D32 0.61523 0.00042 0.00000 0.04479 0.04569 0.66092 D33 2.68930 0.00131 0.00000 0.07793 0.07834 2.76765 D34 -1.62860 0.00195 0.00000 0.10028 0.10055 -1.52805 D35 2.74346 0.00034 0.00000 0.06682 0.06707 2.81053 D36 -1.46565 0.00122 0.00000 0.09996 0.09972 -1.36593 D37 0.49963 0.00186 0.00000 0.12230 0.12193 0.62156 D38 -1.53203 0.00065 0.00000 0.06122 0.06200 -1.47003 D39 0.54205 0.00154 0.00000 0.09436 0.09466 0.63670 D40 2.50733 0.00218 0.00000 0.11671 0.11686 2.62419 D41 1.60326 0.00295 0.00000 0.10203 0.10182 1.70507 D42 -2.65048 0.00218 0.00000 0.12113 0.12099 -2.52949 D43 0.27095 0.00086 0.00000 -0.04032 -0.04024 0.23072 D44 1.97314 0.00019 0.00000 -0.00068 -0.00054 1.97261 D45 -1.66267 0.00099 0.00000 0.04360 0.04315 -1.61952 D46 -1.51979 0.00078 0.00000 -0.06528 -0.06503 -1.58481 D47 0.18241 0.00011 0.00000 -0.02565 -0.02533 0.15708 D48 2.82978 0.00091 0.00000 0.01863 0.01835 2.84813 D49 2.18153 -0.00033 0.00000 -0.13706 -0.13608 2.04545 D50 -2.39946 -0.00100 0.00000 -0.09742 -0.09638 -2.49584 D51 0.24792 -0.00020 0.00000 -0.05314 -0.05270 0.19521 D52 -2.07019 0.00173 0.00000 0.06359 0.06152 -2.00867 D53 -2.37940 0.00240 0.00000 0.11441 0.11447 -2.26493 D54 1.61332 0.00053 0.00000 -0.00722 -0.00838 1.60495 D55 1.30411 0.00120 0.00000 0.04360 0.04458 1.34869 D56 2.04707 -0.00160 0.00000 -0.05471 -0.05313 1.99394 D57 2.11477 -0.00183 0.00000 -0.06788 -0.06610 2.04868 D58 -1.56457 -0.00068 0.00000 -0.01369 -0.01288 -1.57745 D59 -1.49687 -0.00091 0.00000 -0.02686 -0.02585 -1.52272 Item Value Threshold Converged? Maximum Force 0.013128 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.168622 0.001800 NO RMS Displacement 0.030876 0.001200 NO Predicted change in Energy=-1.930151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495280 1.253098 0.813950 2 6 0 -2.638719 0.655221 0.310841 3 6 0 -2.773349 -0.733151 0.270374 4 6 0 -1.812244 -1.588508 0.767993 5 6 0 -0.069078 -0.963823 -0.298061 6 6 0 -0.048316 0.409714 -0.454558 7 1 0 -1.318136 2.326493 0.660014 8 1 0 -0.956262 0.810540 1.667933 9 1 0 -3.389168 1.266406 -0.216907 10 1 0 -3.612071 -1.151764 -0.312105 11 1 0 -1.886717 -2.657327 0.520200 12 1 0 -1.247298 -1.363820 1.685073 13 1 0 0.599813 -1.403533 0.463751 14 1 0 -0.328075 -1.652622 -1.112620 15 1 0 0.728075 0.997668 0.066795 16 1 0 -0.459811 0.902521 -1.343652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384929 0.000000 3 C 2.423659 1.395471 0.000000 4 C 2.859598 2.434413 1.379487 0.000000 5 C 2.861006 3.097598 2.772979 2.136663 0.000000 6 C 2.100979 2.712249 3.042610 2.932399 1.382580 7 H 1.098750 2.158474 3.410409 3.947535 3.647496 8 H 1.102581 2.167137 2.763685 2.701486 2.792954 9 H 2.156306 1.102379 2.148233 3.406942 4.000438 10 H 3.395904 2.144918 1.103618 2.144000 3.548001 11 H 3.940931 3.403280 2.133304 1.099692 2.615592 12 H 2.769225 2.810888 2.174384 1.100310 2.341157 13 H 3.401432 3.840565 3.444565 2.438195 1.105042 14 H 3.676581 3.562507 2.955921 2.396576 1.097739 15 H 2.359405 3.392952 3.911157 3.692317 2.148492 16 H 2.418749 2.747024 3.260823 3.534592 2.174666 6 7 8 9 10 6 C 0.000000 7 H 2.555143 0.000000 8 H 2.343074 1.856062 0.000000 9 H 3.457122 2.486353 3.111184 0.000000 10 H 3.893437 4.278484 3.850260 2.430287 0.000000 11 H 3.706294 5.018097 3.769501 4.265721 2.436452 12 H 3.026714 3.830688 2.193817 3.888859 3.102553 13 H 2.133361 4.198826 2.962017 4.848076 4.290140 14 H 2.182783 4.467193 3.767395 4.323577 3.417062 15 H 1.104664 2.510909 2.331448 4.135746 4.858033 16 H 1.096665 2.603670 3.053616 3.159605 3.901400 11 12 13 14 15 11 H 0.000000 12 H 1.854440 0.000000 13 H 2.785322 2.214728 0.000000 14 H 2.470810 2.958963 1.846068 0.000000 15 H 4.516824 3.478152 2.437169 3.087152 0.000000 16 H 4.264097 3.863885 3.115669 2.568946 1.846479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260411 -1.421417 0.529658 2 6 0 1.229969 -0.791021 -0.232305 3 6 0 1.316746 0.600607 -0.288691 4 6 0 0.487220 1.427755 0.439798 5 6 0 -1.449018 0.762844 -0.171921 6 6 0 -1.474307 -0.609938 -0.334269 7 1 0 0.076942 -2.498300 0.411698 8 1 0 -0.062402 -0.997630 1.494997 9 1 0 1.842039 -1.379483 -0.935385 10 1 0 1.975871 1.044181 -1.054700 11 1 0 0.472436 2.499430 0.193591 12 1 0 0.171016 1.183528 1.465006 13 1 0 -1.920288 1.180836 0.735992 14 1 0 -1.415292 1.462422 -1.017192 15 1 0 -2.083972 -1.220833 0.355222 16 1 0 -1.282477 -1.087135 -1.302854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3843750 3.8193675 2.4115853 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9148732463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.002118 0.002640 0.011309 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113612781130 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084792 -0.003035590 -0.000138437 2 6 0.002017768 -0.000223973 -0.000034524 3 6 -0.003302421 0.002844633 -0.001086491 4 6 0.003703813 -0.000604694 0.000667346 5 6 0.002393211 -0.003761066 0.002621670 6 6 -0.000188343 0.003868295 0.002991780 7 1 -0.000873463 0.000083001 0.000439813 8 1 -0.001069122 0.000555430 0.000135796 9 1 0.000913803 0.000164067 -0.000390772 10 1 0.000524409 0.000158578 -0.000580804 11 1 0.002152649 -0.000491990 0.000566967 12 1 -0.000703685 0.001265214 -0.000043904 13 1 -0.000857249 -0.000503941 -0.001589455 14 1 -0.003832129 0.002637757 -0.001003045 15 1 -0.001575431 -0.000706141 0.000256424 16 1 -0.000388602 -0.002249579 -0.002812364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868295 RMS 0.001789143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986856 RMS 0.000750922 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02463 0.00756 0.01400 0.02073 0.02232 Eigenvalues --- 0.02281 0.02402 0.03158 0.03912 0.04359 Eigenvalues --- 0.04453 0.04764 0.05140 0.06399 0.06546 Eigenvalues --- 0.07051 0.07134 0.07397 0.07557 0.07667 Eigenvalues --- 0.08480 0.09644 0.10209 0.12368 0.15740 Eigenvalues --- 0.15975 0.16529 0.18403 0.30257 0.31134 Eigenvalues --- 0.34883 0.36378 0.36420 0.36421 0.36463 Eigenvalues --- 0.36826 0.36901 0.37410 0.39010 0.39918 Eigenvalues --- 0.42871 0.592411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 D50 R13 R5 1 0.38857 0.35603 -0.24910 0.22732 0.21878 D44 D49 D26 D30 D59 1 -0.18562 -0.17821 -0.17552 -0.17236 0.15340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 -0.07121 -0.00033 -0.02463 2 R2 -0.30833 0.38857 -0.00278 0.00756 3 R3 -0.00557 -0.00210 0.00164 0.01400 4 R4 -0.00615 -0.00667 0.00250 0.02073 5 R5 -0.03875 0.21878 -0.00026 0.02232 6 R6 -0.04001 0.06025 -0.00032 0.02281 7 R7 -0.01271 0.00112 -0.00001 0.02402 8 R8 0.07371 -0.03717 0.00013 0.03158 9 R9 -0.01325 0.00314 -0.00064 0.03912 10 R10 -0.32035 0.35603 -0.00089 0.04359 11 R11 -0.00598 0.00172 -0.00052 0.04453 12 R12 -0.00772 -0.00106 -0.00202 0.04764 13 R13 -0.02689 0.22732 -0.00066 0.05140 14 R14 0.10345 -0.05878 0.00155 0.06399 15 R15 -0.00796 -0.00877 -0.00072 0.06546 16 R16 0.00022 0.00386 0.00142 0.07051 17 R17 -0.00780 -0.00799 -0.00020 0.07134 18 R18 0.00016 0.00194 -0.00042 0.07397 19 R19 0.16342 0.02326 0.00021 0.07557 20 R20 0.20639 0.09367 0.00157 0.07667 21 A1 0.03449 -0.03549 -0.00015 0.08480 22 A2 -0.03279 0.00883 0.00202 0.09644 23 A3 -0.02516 0.03610 -0.00042 0.10209 24 A4 0.05228 0.00642 0.00064 0.12368 25 A5 0.02548 -0.00874 0.00043 0.15740 26 A6 0.13867 -0.09349 -0.00050 0.15975 27 A7 -0.01917 0.00967 -0.00201 0.16529 28 A8 -0.00249 -0.02591 -0.00006 0.18403 29 A9 -0.01135 0.03602 0.00103 0.30257 30 A10 -0.00026 -0.00285 -0.00108 0.31134 31 A11 0.01739 -0.03080 0.00028 0.34883 32 A12 -0.01045 0.02728 -0.00003 0.36378 33 A13 0.01503 -0.03403 0.00021 0.36420 34 A14 0.00004 0.00759 0.00095 0.36421 35 A15 0.02513 -0.06086 -0.00177 0.36463 36 A16 -0.03067 0.03247 -0.00005 0.36826 37 A17 -0.02780 0.02977 -0.00033 0.36901 38 A18 -0.00002 -0.09736 -0.00329 0.37410 39 A19 0.02598 -0.01794 -0.00158 0.39010 40 A20 0.13961 -0.07823 0.00184 0.39918 41 A21 -0.02172 0.00471 0.00067 0.42871 42 A22 0.03139 0.03121 -0.00159 0.59241 43 A23 0.01585 -0.00627 0.000001000.00000 44 A24 0.04122 -0.09037 0.000001000.00000 45 A25 0.13938 -0.04916 0.000001000.00000 46 A26 -0.03446 0.04327 0.000001000.00000 47 A27 -0.07371 0.01066 0.000001000.00000 48 A28 0.02132 0.01151 0.000001000.00000 49 A29 0.02015 0.00823 0.000001000.00000 50 A30 0.05032 -0.07275 0.000001000.00000 51 A31 0.13131 -0.07156 0.000001000.00000 52 A32 -0.03297 0.02993 0.000001000.00000 53 A33 -0.06677 0.01601 0.000001000.00000 54 A34 0.01698 0.01057 0.000001000.00000 55 A35 -0.14291 0.07421 0.000001000.00000 56 A36 -0.11361 0.04176 0.000001000.00000 57 A37 -0.13227 0.09354 0.000001000.00000 58 A38 -0.09620 0.08103 0.000001000.00000 59 D1 -0.03626 0.02825 0.000001000.00000 60 D2 -0.07672 0.01558 0.000001000.00000 61 D3 0.00545 -0.00317 0.000001000.00000 62 D4 -0.03501 -0.01585 0.000001000.00000 63 D5 -0.21602 0.15267 0.000001000.00000 64 D6 -0.25648 0.14000 0.000001000.00000 65 D7 -0.02503 0.02383 0.000001000.00000 66 D8 -0.06549 0.01115 0.000001000.00000 67 D9 0.06070 0.08358 0.000001000.00000 68 D10 0.07304 0.07793 0.000001000.00000 69 D11 0.05269 0.07139 0.000001000.00000 70 D12 0.07465 0.08996 0.000001000.00000 71 D13 0.08699 0.08431 0.000001000.00000 72 D14 0.06664 0.07777 0.000001000.00000 73 D15 0.06396 0.09998 0.000001000.00000 74 D16 0.07630 0.09434 0.000001000.00000 75 D17 0.05595 0.08780 0.000001000.00000 76 D18 0.03322 0.07804 0.000001000.00000 77 D19 0.07016 0.06790 0.000001000.00000 78 D20 -0.00866 -0.02372 0.000001000.00000 79 D21 -0.04308 -0.03034 0.000001000.00000 80 D22 0.02951 -0.00865 0.000001000.00000 81 D23 -0.00491 -0.01527 0.000001000.00000 82 D24 0.03215 -0.04949 0.000001000.00000 83 D25 -0.00261 -0.00149 0.000001000.00000 84 D26 0.20981 -0.17552 0.000001000.00000 85 D27 0.02964 -0.01319 0.000001000.00000 86 D28 0.06824 -0.04634 0.000001000.00000 87 D29 0.03348 0.00166 0.000001000.00000 88 D30 0.24590 -0.17236 0.000001000.00000 89 D31 0.06573 -0.01004 0.000001000.00000 90 D32 0.03615 0.09017 0.000001000.00000 91 D33 0.02160 0.09404 0.000001000.00000 92 D34 0.04805 0.10310 0.000001000.00000 93 D35 0.02329 0.09338 0.000001000.00000 94 D36 0.00874 0.09724 0.000001000.00000 95 D37 0.03519 0.10630 0.000001000.00000 96 D38 0.03374 0.07973 0.000001000.00000 97 D39 0.01920 0.08359 0.000001000.00000 98 D40 0.04565 0.09265 0.000001000.00000 99 D41 0.05463 0.05780 0.000001000.00000 100 D42 0.02665 0.10356 0.000001000.00000 101 D43 -0.04674 -0.11473 0.000001000.00000 102 D44 0.01300 -0.18562 0.000001000.00000 103 D45 -0.19650 -0.03672 0.000001000.00000 104 D46 -0.09001 -0.02095 0.000001000.00000 105 D47 -0.03027 -0.09185 0.000001000.00000 106 D48 -0.23978 0.05706 0.000001000.00000 107 D49 0.10751 -0.17821 0.000001000.00000 108 D50 0.16725 -0.24910 0.000001000.00000 109 D51 -0.04225 -0.10020 0.000001000.00000 110 D52 -0.09673 0.03950 0.000001000.00000 111 D53 -0.09571 0.09839 0.000001000.00000 112 D54 0.10697 -0.12047 0.000001000.00000 113 D55 0.10799 -0.06159 0.000001000.00000 114 D56 0.09575 -0.03547 0.000001000.00000 115 D57 0.13081 0.00683 0.000001000.00000 116 D58 -0.11466 0.11111 0.000001000.00000 117 D59 -0.07959 0.15340 0.000001000.00000 RFO step: Lambda0=4.394711756D-06 Lambda=-1.66854276D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02577468 RMS(Int)= 0.00067478 Iteration 2 RMS(Cart)= 0.00049800 RMS(Int)= 0.00034760 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61714 -0.00254 0.00000 -0.00905 -0.00919 2.60795 R2 3.97027 -0.00140 0.00000 -0.04088 -0.04064 3.92963 R3 2.07634 -0.00012 0.00000 -0.00062 -0.00062 2.07572 R4 2.08358 -0.00113 0.00000 -0.00337 -0.00306 2.08051 R5 4.57077 0.00003 0.00000 -0.04622 -0.04598 4.52479 R6 2.63706 -0.00164 0.00000 -0.00343 -0.00370 2.63336 R7 2.08319 -0.00034 0.00000 -0.00115 -0.00115 2.08205 R8 2.60685 0.00299 0.00000 0.01851 0.01837 2.62522 R9 2.08554 -0.00015 0.00000 -0.00064 -0.00064 2.08489 R10 4.03771 -0.00206 0.00000 -0.04801 -0.04809 3.98962 R11 2.07812 0.00020 0.00000 0.00043 0.00043 2.07855 R12 2.07929 -0.00024 0.00000 0.00043 0.00130 2.08059 R13 4.52887 -0.00130 0.00000 -0.07772 -0.07761 4.45126 R14 2.61270 0.00007 0.00000 -0.00029 -0.00004 2.61266 R15 2.08823 -0.00141 0.00000 -0.00613 -0.00613 2.08210 R16 2.07443 -0.00006 0.00000 -0.00081 0.00032 2.07475 R17 2.08751 -0.00136 0.00000 -0.00604 -0.00604 2.08147 R18 2.07240 0.00062 0.00000 0.00092 0.00121 2.07360 R19 5.77050 0.00065 0.00000 -0.00331 -0.00366 5.76684 R20 5.59163 0.00023 0.00000 -0.01435 -0.01521 5.57642 A1 1.74771 -0.00058 0.00000 0.00407 0.00419 1.75190 A2 2.09897 -0.00072 0.00000 -0.00512 -0.00518 2.09379 A3 2.10797 0.00041 0.00000 -0.00598 -0.00624 2.10173 A4 1.53762 -0.00110 0.00000 -0.01669 -0.01667 1.52095 A5 1.76862 0.00051 0.00000 0.00153 0.00133 1.76995 A6 1.54062 0.00078 0.00000 0.02081 0.02106 1.56168 A7 2.00624 0.00009 0.00000 0.00092 0.00081 2.00705 A8 1.51838 0.00057 0.00000 0.01405 0.01416 1.53254 A9 2.11729 0.00098 0.00000 -0.01280 -0.01300 2.10429 A10 2.09049 -0.00106 0.00000 -0.00254 -0.00247 2.08803 A11 2.06240 0.00008 0.00000 0.01561 0.01572 2.07812 A12 2.14031 -0.00059 0.00000 -0.02032 -0.02056 2.11975 A13 2.05557 0.00024 0.00000 0.01183 0.01185 2.06741 A14 2.07679 0.00028 0.00000 0.00632 0.00641 2.08320 A15 1.77945 -0.00080 0.00000 0.00776 0.00792 1.78737 A16 2.06483 0.00065 0.00000 0.01833 0.01836 2.08319 A17 2.13147 -0.00019 0.00000 -0.01529 -0.01527 2.11620 A18 1.73654 -0.00124 0.00000 -0.02964 -0.03000 1.70654 A19 1.79977 -0.00067 0.00000 -0.01813 -0.01883 1.78095 A20 1.50802 0.00062 0.00000 0.00767 0.00823 1.51625 A21 2.00540 -0.00011 0.00000 -0.00349 -0.00347 2.00192 A22 1.40921 -0.00043 0.00000 0.00026 0.00148 1.41069 A23 1.93818 -0.00008 0.00000 -0.00896 -0.00953 1.92866 A24 1.60434 -0.00039 0.00000 0.01422 0.01411 1.61844 A25 1.56509 0.00030 0.00000 -0.01875 -0.01894 1.54615 A26 2.05359 0.00065 0.00000 0.01998 0.02009 2.07368 A27 2.14470 -0.00103 0.00000 -0.02901 -0.02933 2.11538 A28 1.98744 0.00049 0.00000 0.01739 0.01742 2.00486 A29 1.89665 0.00030 0.00000 0.00145 0.00123 1.89788 A30 1.55623 -0.00041 0.00000 0.01678 0.01669 1.57292 A31 1.62150 0.00054 0.00000 -0.00569 -0.00578 1.61572 A32 2.07819 0.00028 0.00000 0.01018 0.01009 2.08828 A33 2.13242 -0.00118 0.00000 -0.03229 -0.03237 2.10006 A34 1.99015 0.00078 0.00000 0.01917 0.01926 2.00941 A35 1.10072 -0.00044 0.00000 0.01016 0.01000 1.11072 A36 0.80994 -0.00052 0.00000 -0.00765 -0.00627 0.80368 A37 1.05017 -0.00067 0.00000 0.00018 0.00017 1.05034 A38 0.71956 -0.00033 0.00000 0.00276 0.00333 0.72289 D1 1.01756 0.00041 0.00000 0.01984 0.02003 1.03759 D2 -1.94832 0.00043 0.00000 0.01653 0.01679 -1.93153 D3 2.93045 0.00035 0.00000 0.02246 0.02244 2.95289 D4 -0.03543 0.00037 0.00000 0.01915 0.01920 -0.01623 D5 -0.62410 -0.00025 0.00000 -0.00597 -0.00603 -0.63013 D6 2.69321 -0.00023 0.00000 -0.00929 -0.00927 2.68394 D7 1.43981 0.00028 0.00000 0.01556 0.01533 1.45513 D8 -1.52607 0.00030 0.00000 0.01225 0.01209 -1.51399 D9 -1.05929 -0.00028 0.00000 -0.00678 -0.00684 -1.06613 D10 3.12021 -0.00048 0.00000 -0.02439 -0.02445 3.09577 D11 1.13025 -0.00125 0.00000 -0.04437 -0.04448 1.08577 D12 3.06117 0.00052 0.00000 -0.00327 -0.00324 3.05793 D13 0.95748 0.00033 0.00000 -0.02088 -0.02085 0.93664 D14 -1.03248 -0.00044 0.00000 -0.04086 -0.04088 -1.07335 D15 1.05212 0.00024 0.00000 -0.00862 -0.00865 1.04347 D16 -1.05156 0.00004 0.00000 -0.02623 -0.02626 -1.07782 D17 -3.04152 -0.00073 0.00000 -0.04621 -0.04629 -3.08781 D18 -2.04229 -0.00088 0.00000 -0.04137 -0.04150 -2.08379 D19 2.13879 -0.00021 0.00000 -0.03660 -0.03653 2.10226 D20 0.04354 -0.00032 0.00000 -0.01876 -0.01866 0.02487 D21 -2.94100 0.00008 0.00000 -0.00343 -0.00321 -2.94422 D22 3.01215 -0.00045 0.00000 -0.01721 -0.01720 2.99496 D23 0.02761 -0.00006 0.00000 -0.00189 -0.00174 0.02587 D24 -0.96843 -0.00026 0.00000 -0.00737 -0.00779 -0.97622 D25 -2.92639 0.00080 0.00000 0.00137 0.00161 -2.92478 D26 0.65962 -0.00008 0.00000 0.00307 0.00322 0.66284 D27 -1.45091 -0.00027 0.00000 -0.01175 -0.01106 -1.46197 D28 2.01428 -0.00067 0.00000 -0.02244 -0.02294 1.99134 D29 0.05632 0.00039 0.00000 -0.01370 -0.01354 0.04278 D30 -2.64085 -0.00048 0.00000 -0.01200 -0.01193 -2.65278 D31 1.53180 -0.00067 0.00000 -0.02683 -0.02621 1.50559 D32 0.66092 0.00011 0.00000 0.03471 0.03505 0.69597 D33 2.76765 0.00063 0.00000 0.06103 0.06122 2.82887 D34 -1.52805 0.00113 0.00000 0.07791 0.07797 -1.45008 D35 2.81053 0.00022 0.00000 0.05083 0.05088 2.86141 D36 -1.36593 0.00074 0.00000 0.07715 0.07705 -1.28887 D37 0.62156 0.00124 0.00000 0.09403 0.09380 0.71536 D38 -1.47003 0.00023 0.00000 0.04830 0.04840 -1.42162 D39 0.63670 0.00074 0.00000 0.07461 0.07458 0.71128 D40 2.62419 0.00124 0.00000 0.09150 0.09133 2.71551 D41 1.70507 0.00064 0.00000 0.07353 0.07329 1.77837 D42 -2.52949 0.00137 0.00000 0.09510 0.09518 -2.43431 D43 0.23072 -0.00029 0.00000 -0.02146 -0.02168 0.20903 D44 1.97261 -0.00048 0.00000 0.00448 0.00419 1.97680 D45 -1.61952 -0.00059 0.00000 0.00200 0.00158 -1.61794 D46 -1.58481 -0.00009 0.00000 -0.04402 -0.04384 -1.62865 D47 0.15708 -0.00028 0.00000 -0.01808 -0.01797 0.13911 D48 2.84813 -0.00039 0.00000 -0.02056 -0.02058 2.82756 D49 2.04545 -0.00053 0.00000 -0.06912 -0.06861 1.97684 D50 -2.49584 -0.00072 0.00000 -0.04318 -0.04273 -2.53858 D51 0.19521 -0.00082 0.00000 -0.04565 -0.04535 0.14987 D52 -2.00867 0.00019 0.00000 0.03293 0.03213 -1.97654 D53 -2.26493 0.00066 0.00000 0.07229 0.07284 -2.19209 D54 1.60495 -0.00029 0.00000 0.00741 0.00695 1.61189 D55 1.34869 0.00018 0.00000 0.04678 0.04765 1.39634 D56 1.99394 0.00035 0.00000 -0.01322 -0.01286 1.98108 D57 2.04868 -0.00006 0.00000 -0.03863 -0.03828 2.01040 D58 -1.57745 0.00016 0.00000 -0.01689 -0.01678 -1.59424 D59 -1.52272 -0.00025 0.00000 -0.04230 -0.04220 -1.56492 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.121932 0.001800 NO RMS Displacement 0.025911 0.001200 NO Predicted change in Energy=-9.247493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494665 1.233920 0.813472 2 6 0 -2.634378 0.655496 0.292828 3 6 0 -2.774227 -0.730605 0.260439 4 6 0 -1.793413 -1.570302 0.773086 5 6 0 -0.075389 -0.966120 -0.294901 6 6 0 -0.051646 0.409005 -0.436093 7 1 0 -1.312771 2.308397 0.675840 8 1 0 -0.987035 0.783452 1.680366 9 1 0 -3.364732 1.279928 -0.246216 10 1 0 -3.602141 -1.161804 -0.327647 11 1 0 -1.835002 -2.646728 0.550815 12 1 0 -1.241225 -1.310732 1.689554 13 1 0 0.606228 -1.437209 0.431348 14 1 0 -0.392598 -1.617223 -1.120038 15 1 0 0.728707 0.995723 0.073848 16 1 0 -0.482350 0.881913 -1.327681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380069 0.000000 3 C 2.408834 1.393515 0.000000 4 C 2.820379 2.427354 1.389206 0.000000 5 C 2.843064 3.086015 2.765429 2.111217 0.000000 6 C 2.079472 2.694918 3.032542 2.900606 1.382558 7 H 1.098421 2.150679 3.397638 3.909575 3.632618 8 H 1.100961 2.157631 2.739091 2.648312 2.791734 9 H 2.149932 1.101772 2.155839 3.410547 3.983326 10 H 3.388673 2.150381 1.103277 2.156382 3.532329 11 H 3.904388 3.407381 2.153599 1.099922 2.576028 12 H 2.703147 2.785277 2.174629 1.101000 2.327228 13 H 3.419752 3.860069 3.457742 2.427504 1.101800 14 H 3.616909 3.490991 2.892052 2.355505 1.097911 15 H 2.355242 3.387336 3.909677 3.665311 2.152063 16 H 2.394416 2.703431 3.221031 3.485034 2.155801 6 7 8 9 10 6 C 0.000000 7 H 2.536636 0.000000 8 H 2.344048 1.854895 0.000000 9 H 3.430903 2.473556 3.100267 0.000000 10 H 3.883969 4.276739 3.828174 2.454598 0.000000 11 H 3.673125 4.984137 3.709591 4.288818 2.469711 12 H 2.981772 3.759099 2.109574 3.868851 3.108891 13 H 2.143306 4.215674 3.004974 4.859059 4.285125 14 H 2.165554 4.413886 3.736155 4.241536 3.337133 15 H 1.101467 2.500628 2.360027 4.115757 4.855138 16 H 1.097304 2.595872 3.051680 3.104209 3.861340 11 12 13 14 15 11 H 0.000000 12 H 1.853155 0.000000 13 H 2.727052 2.238786 0.000000 14 H 2.435603 2.950917 1.853876 0.000000 15 H 4.479682 3.436695 2.462106 3.083857 0.000000 16 H 4.220157 3.806217 3.107654 2.509352 1.855773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324282 -1.387333 0.533794 2 6 0 1.261769 -0.731331 -0.237807 3 6 0 1.288386 0.660980 -0.289249 4 6 0 0.399441 1.430810 0.450368 5 6 0 -1.474815 0.694020 -0.183305 6 6 0 -1.431155 -0.680253 -0.327995 7 1 0 0.193701 -2.473310 0.433132 8 1 0 0.006400 -0.968218 1.500959 9 1 0 1.886166 -1.305007 -0.941316 10 1 0 1.918580 1.146813 -1.053475 11 1 0 0.308235 2.505569 0.234953 12 1 0 0.102011 1.138953 1.469463 13 1 0 -1.996215 1.119843 0.688922 14 1 0 -1.411743 1.359902 -1.053955 15 1 0 -2.022568 -1.318335 0.347514 16 1 0 -1.192021 -1.127572 -1.301030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373344 3.8520529 2.4472153 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3110392080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.000466 0.002535 -0.024382 Ang= 2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112457576932 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012446983 0.002365899 0.001210289 2 6 -0.007485479 -0.007293386 -0.003702523 3 6 0.000434825 0.000102774 -0.001220132 4 6 0.004327448 0.002821696 -0.002242280 5 6 -0.005238736 -0.010278385 0.003761956 6 6 -0.005091902 0.010205840 0.004587027 7 1 -0.000183396 0.000857952 0.000498051 8 1 0.000115911 0.000952770 0.001783481 9 1 -0.000168445 -0.000625509 -0.000351456 10 1 0.000734179 0.000201204 0.000566547 11 1 0.000147492 0.000515791 0.000409029 12 1 -0.001774098 0.000164148 0.001115211 13 1 0.000472439 -0.000570494 -0.001114537 14 1 -0.000335853 0.000694630 -0.001994198 15 1 0.000300357 -0.000016384 -0.000110670 16 1 0.001298276 -0.000098547 -0.003195794 ------------------------------------------------------------------- Cartesian Forces: Max 0.012446983 RMS 0.003670005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010009103 RMS 0.001467210 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02985 0.00348 0.01344 0.02169 0.02242 Eigenvalues --- 0.02272 0.02428 0.03122 0.04119 0.04436 Eigenvalues --- 0.04476 0.04791 0.05149 0.06394 0.06542 Eigenvalues --- 0.06982 0.07053 0.07407 0.07552 0.07666 Eigenvalues --- 0.08480 0.09628 0.10100 0.12122 0.15726 Eigenvalues --- 0.15957 0.16553 0.18357 0.30031 0.30898 Eigenvalues --- 0.34969 0.36378 0.36420 0.36425 0.36463 Eigenvalues --- 0.36827 0.36901 0.37454 0.39077 0.39952 Eigenvalues --- 0.42917 0.592101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D59 1 0.42175 0.39777 0.29888 0.25926 0.19117 D50 D44 D26 D30 D5 1 -0.18616 -0.17176 -0.16816 -0.15530 0.14665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06903 -0.08856 -0.00600 -0.02985 2 R2 -0.30159 0.42175 0.00272 0.00348 3 R3 -0.00547 -0.00360 0.00094 0.01344 4 R4 -0.00533 -0.00781 -0.00240 0.02169 5 R5 -0.02761 0.25926 0.00033 0.02242 6 R6 -0.03667 0.06144 0.00006 0.02272 7 R7 -0.01251 0.00147 -0.00062 0.02428 8 R8 0.07127 -0.04182 0.00007 0.03122 9 R9 -0.01317 0.00572 -0.00014 0.04119 10 R10 -0.31366 0.39777 -0.00125 0.04436 11 R11 -0.00613 0.00336 -0.00079 0.04476 12 R12 -0.00666 -0.00195 -0.00049 0.04791 13 R13 -0.00791 0.29888 -0.00040 0.05149 14 R14 0.10124 -0.07569 0.00110 0.06394 15 R15 -0.00660 -0.00476 0.00041 0.06542 16 R16 -0.00072 0.00236 0.00070 0.06982 17 R17 -0.00646 -0.00492 0.00040 0.07053 18 R18 -0.00139 -0.00095 -0.00045 0.07407 19 R19 0.16310 0.02844 0.00060 0.07552 20 R20 0.20892 0.08444 0.00138 0.07666 21 A1 0.03342 -0.03326 0.00083 0.08480 22 A2 -0.03204 0.00600 0.00071 0.09628 23 A3 -0.02635 0.04530 0.00041 0.10100 24 A4 0.05619 0.02380 0.00014 0.12122 25 A5 0.02621 -0.00939 -0.00113 0.15726 26 A6 0.13458 -0.11346 -0.00155 0.15957 27 A7 -0.02245 0.01491 -0.00327 0.16553 28 A8 -0.00626 -0.03772 -0.00197 0.18357 29 A9 -0.00764 0.04672 -0.00159 0.30031 30 A10 -0.00008 -0.00517 0.00186 0.30898 31 A11 0.01346 -0.03978 0.00568 0.34969 32 A12 -0.00477 0.04770 0.00021 0.36378 33 A13 0.01212 -0.04697 0.00040 0.36420 34 A14 -0.00163 0.00189 -0.00062 0.36425 35 A15 0.02264 -0.06585 -0.00017 0.36463 36 A16 -0.03415 0.01401 0.00030 0.36827 37 A17 -0.02540 0.04688 -0.00153 0.36901 38 A18 0.00585 -0.04971 0.00697 0.37454 39 A19 0.03031 -0.00076 0.00230 0.39077 40 A20 0.13935 -0.09168 -0.00333 0.39952 41 A21 -0.02066 0.00776 0.00823 0.42917 42 A22 0.03103 0.02162 -0.00083 0.59210 43 A23 0.01831 0.00426 0.000001000.00000 44 A24 0.03584 -0.09986 0.000001000.00000 45 A25 0.14520 -0.02911 0.000001000.00000 46 A26 -0.03797 0.01921 0.000001000.00000 47 A27 -0.06311 0.03923 0.000001000.00000 48 A28 0.01638 -0.00577 0.000001000.00000 49 A29 0.02095 0.00590 0.000001000.00000 50 A30 0.04498 -0.08847 0.000001000.00000 51 A31 0.13407 -0.06404 0.000001000.00000 52 A32 -0.03535 0.01641 0.000001000.00000 53 A33 -0.05826 0.04960 0.000001000.00000 54 A34 0.00967 -0.00547 0.000001000.00000 55 A35 -0.14784 0.06425 0.000001000.00000 56 A36 -0.11271 0.05202 0.000001000.00000 57 A37 -0.13377 0.09230 0.000001000.00000 58 A38 -0.09861 0.07380 0.000001000.00000 59 D1 -0.04176 0.00298 0.000001000.00000 60 D2 -0.08161 -0.00487 0.000001000.00000 61 D3 0.00008 -0.02865 0.000001000.00000 62 D4 -0.03977 -0.03650 0.000001000.00000 63 D5 -0.21511 0.14665 0.000001000.00000 64 D6 -0.25497 0.13880 0.000001000.00000 65 D7 -0.02832 0.00174 0.000001000.00000 66 D8 -0.06817 -0.00611 0.000001000.00000 67 D9 0.06335 0.07321 0.000001000.00000 68 D10 0.07904 0.08963 0.000001000.00000 69 D11 0.06393 0.10110 0.000001000.00000 70 D12 0.07647 0.08219 0.000001000.00000 71 D13 0.09215 0.09862 0.000001000.00000 72 D14 0.07704 0.11008 0.000001000.00000 73 D15 0.06771 0.09260 0.000001000.00000 74 D16 0.08340 0.10902 0.000001000.00000 75 D17 0.06829 0.12049 0.000001000.00000 76 D18 0.04397 0.10329 0.000001000.00000 77 D19 0.07975 0.09599 0.000001000.00000 78 D20 -0.00470 -0.00359 0.000001000.00000 79 D21 -0.04277 -0.02095 0.000001000.00000 80 D22 0.03362 0.00753 0.000001000.00000 81 D23 -0.00445 -0.00983 0.000001000.00000 82 D24 0.03435 -0.02951 0.000001000.00000 83 D25 -0.00310 0.01058 0.000001000.00000 84 D26 0.20883 -0.16816 0.000001000.00000 85 D27 0.03319 0.00912 0.000001000.00000 86 D28 0.07408 -0.01665 0.000001000.00000 87 D29 0.03663 0.02344 0.000001000.00000 88 D30 0.24857 -0.15530 0.000001000.00000 89 D31 0.07293 0.02198 0.000001000.00000 90 D32 0.02748 0.02831 0.000001000.00000 91 D33 0.00770 0.00367 0.000001000.00000 92 D34 0.02989 -0.00280 0.000001000.00000 93 D35 0.01148 0.01667 0.000001000.00000 94 D36 -0.00829 -0.00796 0.000001000.00000 95 D37 0.01390 -0.01443 0.000001000.00000 96 D38 0.02070 0.00537 0.000001000.00000 97 D39 0.00093 -0.01926 0.000001000.00000 98 D40 0.02311 -0.02573 0.000001000.00000 99 D41 0.03708 -0.03816 0.000001000.00000 100 D42 0.00386 -0.01704 0.000001000.00000 101 D43 -0.04263 -0.07352 0.000001000.00000 102 D44 0.01043 -0.17176 0.000001000.00000 103 D45 -0.19719 -0.02169 0.000001000.00000 104 D46 -0.07973 0.03929 0.000001000.00000 105 D47 -0.02666 -0.05895 0.000001000.00000 106 D48 -0.23429 0.09112 0.000001000.00000 107 D49 0.12310 -0.08791 0.000001000.00000 108 D50 0.17617 -0.18616 0.000001000.00000 109 D51 -0.03145 -0.03609 0.000001000.00000 110 D52 -0.10128 0.00465 0.000001000.00000 111 D53 -0.10668 0.00784 0.000001000.00000 112 D54 0.10663 -0.12352 0.000001000.00000 113 D55 0.10122 -0.12033 0.000001000.00000 114 D56 0.09555 -0.01998 0.000001000.00000 115 D57 0.13516 0.04292 0.000001000.00000 116 D58 -0.11334 0.12827 0.000001000.00000 117 D59 -0.07373 0.19117 0.000001000.00000 RFO step: Lambda0=1.160427070D-03 Lambda=-2.28044486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04328300 RMS(Int)= 0.00164695 Iteration 2 RMS(Cart)= 0.00159159 RMS(Int)= 0.00073406 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00073406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60795 0.01001 0.00000 0.01748 0.01754 2.62549 R2 3.92963 -0.00414 0.00000 0.04716 0.04697 3.97660 R3 2.07572 0.00075 0.00000 0.00237 0.00237 2.07809 R4 2.08051 -0.00005 0.00000 0.00082 0.00078 2.08130 R5 4.52479 -0.00075 0.00000 0.05537 0.05607 4.58086 R6 2.63336 -0.00200 0.00000 0.01048 0.01086 2.64423 R7 2.08205 -0.00007 0.00000 0.00030 0.00030 2.08235 R8 2.62522 -0.00130 0.00000 -0.01326 -0.01292 2.61230 R9 2.08489 -0.00093 0.00000 -0.00311 -0.00311 2.08179 R10 3.98962 -0.00302 0.00000 0.02533 0.02401 4.01363 R11 2.07855 -0.00059 0.00000 -0.00229 -0.00229 2.07626 R12 2.08059 -0.00037 0.00000 0.00034 0.00204 2.08262 R13 4.45126 -0.00157 0.00000 0.04342 0.04459 4.49585 R14 2.61266 0.00821 0.00000 0.01737 0.01694 2.62960 R15 2.08210 -0.00020 0.00000 -0.00340 -0.00340 2.07870 R16 2.07475 0.00084 0.00000 0.00316 0.00464 2.07939 R17 2.08147 0.00015 0.00000 -0.00179 -0.00179 2.07968 R18 2.07360 0.00063 0.00000 0.00396 0.00365 2.07726 R19 5.76684 0.00133 0.00000 0.05249 0.05257 5.81941 R20 5.57642 0.00067 0.00000 0.10659 0.10488 5.68131 A1 1.75190 -0.00184 0.00000 -0.02344 -0.02395 1.72795 A2 2.09379 0.00083 0.00000 0.00794 0.00824 2.10203 A3 2.10173 -0.00027 0.00000 0.00414 0.00408 2.10582 A4 1.52095 -0.00162 0.00000 -0.00416 -0.00438 1.51658 A5 1.76995 0.00063 0.00000 0.00257 0.00273 1.77268 A6 1.56168 0.00122 0.00000 0.00620 0.00632 1.56800 A7 2.00705 -0.00056 0.00000 -0.00558 -0.00582 2.00123 A8 1.53254 0.00050 0.00000 -0.00894 -0.00852 1.52402 A9 2.10429 0.00031 0.00000 0.00510 0.00426 2.10855 A10 2.08803 0.00048 0.00000 0.00206 0.00241 2.09044 A11 2.07812 -0.00078 0.00000 -0.00734 -0.00694 2.07118 A12 2.11975 0.00117 0.00000 -0.00935 -0.00987 2.10988 A13 2.06741 -0.00041 0.00000 0.00416 0.00424 2.07166 A14 2.08320 -0.00071 0.00000 0.00504 0.00539 2.08859 A15 1.78737 -0.00013 0.00000 -0.02682 -0.02870 1.75867 A16 2.08319 -0.00056 0.00000 0.01514 0.01518 2.09837 A17 2.11620 0.00016 0.00000 -0.00639 -0.00604 2.11016 A18 1.70654 -0.00065 0.00000 -0.07786 -0.07853 1.62801 A19 1.78095 0.00004 0.00000 -0.01589 -0.01572 1.76523 A20 1.51625 0.00110 0.00000 0.02105 0.02225 1.53850 A21 2.00192 0.00001 0.00000 0.00061 0.00027 2.00220 A22 1.41069 -0.00016 0.00000 0.02439 0.02647 1.43716 A23 1.92866 0.00008 0.00000 -0.00701 -0.00854 1.92012 A24 1.61844 0.00022 0.00000 -0.03350 -0.03330 1.58514 A25 1.54615 0.00039 0.00000 0.01055 0.01144 1.55759 A26 2.07368 0.00010 0.00000 0.02325 0.02317 2.09685 A27 2.11538 -0.00039 0.00000 -0.01744 -0.01696 2.09842 A28 2.00486 -0.00002 0.00000 0.00746 0.00692 2.01178 A29 1.89788 -0.00017 0.00000 0.00875 0.00760 1.90547 A30 1.57292 -0.00051 0.00000 -0.01799 -0.01793 1.55499 A31 1.61572 0.00145 0.00000 0.00638 0.00691 1.62263 A32 2.08828 0.00091 0.00000 0.01362 0.01393 2.10220 A33 2.10006 -0.00140 0.00000 -0.02077 -0.02049 2.07957 A34 2.00941 0.00019 0.00000 0.00890 0.00864 2.01805 A35 1.11072 -0.00079 0.00000 -0.00635 -0.00750 1.10322 A36 0.80368 -0.00055 0.00000 -0.01945 -0.01752 0.78615 A37 1.05034 -0.00166 0.00000 -0.00091 -0.00134 1.04900 A38 0.72289 -0.00133 0.00000 0.00312 0.00303 0.72591 D1 1.03759 0.00032 0.00000 0.02259 0.02219 1.05978 D2 -1.93153 0.00030 0.00000 0.02452 0.02465 -1.90688 D3 2.95289 0.00018 0.00000 0.01302 0.01248 2.96537 D4 -0.01623 0.00016 0.00000 0.01495 0.01494 -0.00129 D5 -0.63013 0.00006 0.00000 0.02849 0.02836 -0.60176 D6 2.68394 0.00004 0.00000 0.03042 0.03082 2.71476 D7 1.45513 0.00063 0.00000 0.02652 0.02576 1.48089 D8 -1.51399 0.00061 0.00000 0.02845 0.02822 -1.48577 D9 -1.06613 0.00133 0.00000 0.05403 0.05430 -1.01183 D10 3.09577 0.00060 0.00000 0.04471 0.04491 3.14067 D11 1.08577 0.00040 0.00000 0.03656 0.03705 1.12283 D12 3.05793 0.00088 0.00000 0.05309 0.05309 3.11102 D13 0.93664 0.00014 0.00000 0.04377 0.04370 0.98034 D14 -1.07335 -0.00006 0.00000 0.03562 0.03584 -1.03751 D15 1.04347 0.00113 0.00000 0.05723 0.05741 1.10088 D16 -1.07782 0.00039 0.00000 0.04791 0.04802 -1.02980 D17 -3.08781 0.00019 0.00000 0.03976 0.04016 -3.04765 D18 -2.08379 0.00111 0.00000 0.04219 0.04291 -2.04088 D19 2.10226 0.00019 0.00000 0.03320 0.03356 2.13582 D20 0.02487 0.00029 0.00000 -0.01398 -0.01361 0.01126 D21 -2.94422 0.00005 0.00000 -0.01355 -0.01260 -2.95682 D22 2.99496 0.00044 0.00000 -0.01498 -0.01515 2.97981 D23 0.02587 0.00019 0.00000 -0.01455 -0.01413 0.01174 D24 -0.97622 -0.00050 0.00000 -0.04614 -0.04603 -1.02225 D25 -2.92478 -0.00021 0.00000 -0.01488 -0.01348 -2.93826 D26 0.66284 0.00078 0.00000 -0.03930 -0.03874 0.62410 D27 -1.46197 -0.00079 0.00000 -0.02859 -0.02688 -1.48885 D28 1.99134 -0.00022 0.00000 -0.04668 -0.04718 1.94416 D29 0.04278 0.00007 0.00000 -0.01542 -0.01464 0.02815 D30 -2.65278 0.00106 0.00000 -0.03983 -0.03989 -2.69268 D31 1.50559 -0.00051 0.00000 -0.02913 -0.02803 1.47756 D32 0.69597 0.00076 0.00000 0.10470 0.10486 0.80083 D33 2.82887 0.00100 0.00000 0.11258 0.11282 2.94169 D34 -1.45008 0.00100 0.00000 0.12065 0.12025 -1.32984 D35 2.86141 0.00011 0.00000 0.10397 0.10428 2.96570 D36 -1.28887 0.00035 0.00000 0.11185 0.11224 -1.17663 D37 0.71536 0.00035 0.00000 0.11992 0.11967 0.83503 D38 -1.42162 0.00036 0.00000 0.10841 0.10841 -1.31321 D39 0.71128 0.00060 0.00000 0.11629 0.11636 0.82765 D40 2.71551 0.00060 0.00000 0.12436 0.12379 2.83931 D41 1.77837 0.00086 0.00000 0.09197 0.09159 1.86996 D42 -2.43431 0.00036 0.00000 0.11750 0.11675 -2.31756 D43 0.20903 0.00074 0.00000 -0.08428 -0.08451 0.12453 D44 1.97680 0.00042 0.00000 -0.09464 -0.09539 1.88140 D45 -1.61794 -0.00027 0.00000 -0.08794 -0.08801 -1.70595 D46 -1.62865 0.00035 0.00000 -0.04980 -0.04882 -1.67748 D47 0.13911 0.00003 0.00000 -0.06016 -0.05971 0.07940 D48 2.82756 -0.00066 0.00000 -0.05346 -0.05232 2.77523 D49 1.97684 0.00110 0.00000 -0.08447 -0.08425 1.89260 D50 -2.53858 0.00078 0.00000 -0.09482 -0.09513 -2.63371 D51 0.14987 0.00009 0.00000 -0.08813 -0.08775 0.06212 D52 -1.97654 -0.00026 0.00000 0.00558 0.00677 -1.96977 D53 -2.19209 -0.00004 0.00000 0.06536 0.06757 -2.12452 D54 1.61189 0.00043 0.00000 -0.03209 -0.03147 1.58042 D55 1.39634 0.00065 0.00000 0.02769 0.02932 1.42567 D56 1.98108 0.00033 0.00000 0.00837 0.00728 1.98837 D57 2.01040 0.00047 0.00000 0.02967 0.02852 2.03893 D58 -1.59424 -0.00013 0.00000 0.01640 0.01610 -1.57813 D59 -1.56492 0.00001 0.00000 0.03770 0.03735 -1.52757 Item Value Threshold Converged? Maximum Force 0.010009 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.167379 0.001800 NO RMS Displacement 0.043615 0.001200 NO Predicted change in Energy=-7.979344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507001 1.246865 0.828213 2 6 0 -2.629713 0.643858 0.274865 3 6 0 -2.761575 -0.749108 0.260838 4 6 0 -1.785100 -1.559909 0.808601 5 6 0 -0.095094 -0.974975 -0.337167 6 6 0 -0.034813 0.412606 -0.422735 7 1 0 -1.328368 2.323289 0.691496 8 1 0 -1.007408 0.805838 1.705101 9 1 0 -3.346453 1.248590 -0.303786 10 1 0 -3.570694 -1.197868 -0.337106 11 1 0 -1.799910 -2.643426 0.627109 12 1 0 -1.234560 -1.251488 1.712126 13 1 0 0.575573 -1.515850 0.346694 14 1 0 -0.481171 -1.565846 -1.181338 15 1 0 0.731227 0.972951 0.134346 16 1 0 -0.431576 0.911585 -1.318235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389350 0.000000 3 C 2.424826 1.399264 0.000000 4 C 2.820585 2.419676 1.382370 0.000000 5 C 2.878917 3.069120 2.742033 2.123924 0.000000 6 C 2.104328 2.696967 3.041723 2.910414 1.391523 7 H 1.099678 2.165080 3.417481 3.911719 3.668468 8 H 1.101376 2.168799 2.753336 2.646748 2.859103 9 H 2.159863 1.101931 2.156775 3.400425 3.939122 10 H 3.404926 2.156829 1.101634 2.152224 3.482740 11 H 3.906481 3.408648 2.155781 1.098712 2.572927 12 H 2.664074 2.757627 2.165732 1.102077 2.361027 13 H 3.493074 3.865664 3.425174 2.405842 1.100002 14 H 3.605824 3.408747 2.819073 2.379102 1.100368 15 H 2.359268 3.379936 3.896300 3.633442 2.167844 16 H 2.424086 2.727903 3.268068 3.530403 2.152864 6 7 8 9 10 6 C 0.000000 7 H 2.562324 0.000000 8 H 2.372394 1.852854 0.000000 9 H 3.417598 2.493638 3.114930 0.000000 10 H 3.886312 4.299372 3.841339 2.456940 0.000000 11 H 3.681993 4.989464 3.699669 4.290238 2.480932 12 H 2.960783 3.718806 2.069841 3.843746 3.108014 13 H 2.164147 4.299171 3.121111 4.842265 4.214288 14 H 2.165408 4.398935 3.772710 4.111081 3.223863 15 H 1.100519 2.525027 2.349052 4.110402 4.841617 16 H 1.099237 2.614606 3.079501 3.104704 3.907234 11 12 13 14 15 11 H 0.000000 12 H 1.853206 0.000000 13 H 2.644424 2.282734 0.000000 14 H 2.484096 3.006419 1.858518 0.000000 15 H 4.441582 3.361821 2.502688 3.105870 0.000000 16 H 4.277243 3.808774 3.111073 2.481707 1.861684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320123 -1.409250 0.534732 2 6 0 1.235786 -0.744891 -0.271794 3 6 0 1.285817 0.653233 -0.297961 4 6 0 0.435083 1.408592 0.487298 5 6 0 -1.453667 0.732454 -0.210208 6 6 0 -1.459595 -0.656271 -0.298227 7 1 0 0.170476 -2.493763 0.431151 8 1 0 0.032206 -0.997124 1.514673 9 1 0 1.816719 -1.308768 -1.019332 10 1 0 1.895319 1.146352 -1.071871 11 1 0 0.346616 2.491431 0.323588 12 1 0 0.144345 1.069581 1.494829 13 1 0 -1.960429 1.235019 0.626825 14 1 0 -1.322164 1.344383 -1.115227 15 1 0 -2.031701 -1.258400 0.423769 16 1 0 -1.272674 -1.131908 -1.271444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3837042 3.8451909 2.4515644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1429841327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.003000 -0.004768 0.009286 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112042099726 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002497153 -0.003461382 -0.003975711 2 6 0.003193459 -0.001337106 0.001998540 3 6 0.000423587 0.005279939 -0.000936770 4 6 0.003836140 -0.000100943 0.000671945 5 6 -0.003266045 0.005452853 0.001125298 6 6 -0.002748005 -0.006554553 0.002900027 7 1 -0.000972968 -0.000857832 -0.000377618 8 1 -0.000043682 0.000588151 0.000032902 9 1 0.000539506 -0.000322414 0.000356523 10 1 0.000020730 0.000413960 -0.000073646 11 1 -0.000475523 -0.000005055 0.000167948 12 1 -0.000536869 -0.000560383 -0.000234136 13 1 0.000774408 0.000699088 -0.000856460 14 1 0.000700764 0.001133303 -0.000042614 15 1 0.000325768 -0.001053274 -0.000531054 16 1 0.000725883 0.000685647 -0.000225173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554553 RMS 0.002064763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007511452 RMS 0.001083862 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02894 0.00244 0.01417 0.02094 0.02242 Eigenvalues --- 0.02283 0.02430 0.03086 0.04154 0.04454 Eigenvalues --- 0.04475 0.04914 0.05159 0.06498 0.06581 Eigenvalues --- 0.06920 0.07042 0.07442 0.07598 0.07675 Eigenvalues --- 0.08524 0.09560 0.09846 0.11993 0.15722 Eigenvalues --- 0.15949 0.16505 0.18275 0.29960 0.30926 Eigenvalues --- 0.34984 0.36378 0.36420 0.36424 0.36464 Eigenvalues --- 0.36827 0.36901 0.37479 0.39274 0.39986 Eigenvalues --- 0.43111 0.592331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D59 1 0.41543 0.39078 0.29727 0.25554 0.19127 D50 D44 D26 D30 D5 1 -0.18028 -0.16905 -0.16746 -0.15412 0.14453 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06706 -0.09949 -0.00090 -0.02894 2 R2 -0.31332 0.41543 0.00128 0.00244 3 R3 -0.00600 -0.00536 -0.00075 0.01417 4 R4 -0.00462 -0.00803 -0.00220 0.02094 5 R5 -0.03987 0.25554 -0.00032 0.02242 6 R6 -0.03724 0.05668 -0.00010 0.02283 7 R7 -0.01255 0.00028 -0.00026 0.02430 8 R8 0.07389 -0.03814 -0.00011 0.03086 9 R9 -0.01242 0.00566 0.00003 0.04154 10 R10 -0.31997 0.39078 0.00000 0.04454 11 R11 -0.00558 0.00346 -0.00008 0.04475 12 R12 -0.00577 -0.00289 0.00009 0.04914 13 R13 -0.01620 0.29727 -0.00006 0.05159 14 R14 0.09588 -0.08893 0.00063 0.06498 15 R15 -0.00579 -0.00503 0.00041 0.06581 16 R16 -0.00168 0.00156 0.00045 0.06920 17 R17 -0.00602 -0.00557 0.00004 0.07042 18 R18 -0.00111 -0.00079 0.00054 0.07442 19 R19 0.15050 0.02173 0.00049 0.07598 20 R20 0.18408 0.08460 -0.00008 0.07675 21 A1 0.03707 -0.03377 -0.00005 0.08524 22 A2 -0.03308 0.00266 -0.00001 0.09560 23 A3 -0.02374 0.04580 0.00054 0.09846 24 A4 0.05605 0.02467 -0.00024 0.11993 25 A5 0.02549 -0.00822 0.00053 0.15722 26 A6 0.13315 -0.11385 -0.00115 0.15949 27 A7 -0.02140 0.01512 -0.00099 0.16505 28 A8 -0.00357 -0.03872 0.00167 0.18275 29 A9 -0.00580 0.04604 -0.00054 0.29960 30 A10 -0.00182 -0.00524 -0.00132 0.30926 31 A11 0.01340 -0.03938 -0.00340 0.34984 32 A12 -0.00220 0.05177 -0.00011 0.36378 33 A13 0.01109 -0.05091 -0.00036 0.36420 34 A14 -0.00311 0.00193 0.00024 0.36424 35 A15 0.02759 -0.07026 -0.00067 0.36464 36 A16 -0.03457 0.01009 -0.00019 0.36827 37 A17 -0.02180 0.04867 -0.00025 0.36901 38 A18 0.02377 -0.04859 -0.00421 0.37479 39 A19 0.03270 0.00484 -0.00084 0.39274 40 A20 0.13576 -0.09238 0.00384 0.39986 41 A21 -0.02074 0.00577 -0.00637 0.43111 42 A22 0.02389 0.02029 -0.00586 0.59233 43 A23 0.02048 0.00582 0.000001000.00000 44 A24 0.04015 -0.09605 0.000001000.00000 45 A25 0.14452 -0.02689 0.000001000.00000 46 A26 -0.04071 0.01436 0.000001000.00000 47 A27 -0.05793 0.03825 0.000001000.00000 48 A28 0.01814 -0.00662 0.000001000.00000 49 A29 0.01823 0.00623 0.000001000.00000 50 A30 0.04934 -0.08572 0.000001000.00000 51 A31 0.13329 -0.06356 0.000001000.00000 52 A32 -0.03877 0.01329 0.000001000.00000 53 A33 -0.05268 0.05289 0.000001000.00000 54 A34 0.00829 -0.00792 0.000001000.00000 55 A35 -0.14697 0.06117 0.000001000.00000 56 A36 -0.10986 0.04921 0.000001000.00000 57 A37 -0.13393 0.09041 0.000001000.00000 58 A38 -0.09922 0.07429 0.000001000.00000 59 D1 -0.04740 -0.00085 0.000001000.00000 60 D2 -0.08730 -0.00627 0.000001000.00000 61 D3 -0.00356 -0.03273 0.000001000.00000 62 D4 -0.04346 -0.03815 0.000001000.00000 63 D5 -0.22230 0.14453 0.000001000.00000 64 D6 -0.26220 0.13911 0.000001000.00000 65 D7 -0.03620 -0.00203 0.000001000.00000 66 D8 -0.07610 -0.00745 0.000001000.00000 67 D9 0.04911 0.07586 0.000001000.00000 68 D10 0.06748 0.09464 0.000001000.00000 69 D11 0.05573 0.10731 0.000001000.00000 70 D12 0.06316 0.08759 0.000001000.00000 71 D13 0.08154 0.10636 0.000001000.00000 72 D14 0.06979 0.11904 0.000001000.00000 73 D15 0.05279 0.09845 0.000001000.00000 74 D16 0.07116 0.11723 0.000001000.00000 75 D17 0.05941 0.12990 0.000001000.00000 76 D18 0.03517 0.10940 0.000001000.00000 77 D19 0.07295 0.10534 0.000001000.00000 78 D20 -0.00230 -0.00010 0.000001000.00000 79 D21 -0.04006 -0.01839 0.000001000.00000 80 D22 0.03570 0.00850 0.000001000.00000 81 D23 -0.00206 -0.00979 0.000001000.00000 82 D24 0.04426 -0.02591 0.000001000.00000 83 D25 -0.00065 0.01230 0.000001000.00000 84 D26 0.21751 -0.16746 0.000001000.00000 85 D27 0.04125 0.00746 0.000001000.00000 86 D28 0.08378 -0.01257 0.000001000.00000 87 D29 0.03887 0.02564 0.000001000.00000 88 D30 0.25703 -0.15412 0.000001000.00000 89 D31 0.08076 0.02080 0.000001000.00000 90 D32 0.00275 0.02224 0.000001000.00000 91 D33 -0.01889 -0.00305 0.000001000.00000 92 D34 0.00033 -0.00918 0.000001000.00000 93 D35 -0.01269 0.00919 0.000001000.00000 94 D36 -0.03433 -0.01610 0.000001000.00000 95 D37 -0.01511 -0.02223 0.000001000.00000 96 D38 -0.00462 -0.00332 0.000001000.00000 97 D39 -0.02626 -0.02861 0.000001000.00000 98 D40 -0.00704 -0.03473 0.000001000.00000 99 D41 0.01286 -0.04160 0.000001000.00000 100 D42 -0.02521 -0.02572 0.000001000.00000 101 D43 -0.02552 -0.07225 0.000001000.00000 102 D44 0.03021 -0.16905 0.000001000.00000 103 D45 -0.17793 -0.02367 0.000001000.00000 104 D46 -0.06945 0.03787 0.000001000.00000 105 D47 -0.01372 -0.05893 0.000001000.00000 106 D48 -0.22186 0.08645 0.000001000.00000 107 D49 0.14139 -0.08348 0.000001000.00000 108 D50 0.19713 -0.18028 0.000001000.00000 109 D51 -0.01101 -0.03490 0.000001000.00000 110 D52 -0.10135 0.00113 0.000001000.00000 111 D53 -0.11718 -0.00557 0.000001000.00000 112 D54 0.11244 -0.11885 0.000001000.00000 113 D55 0.09661 -0.12555 0.000001000.00000 114 D56 0.08997 -0.01678 0.000001000.00000 115 D57 0.12613 0.04835 0.000001000.00000 116 D58 -0.11924 0.12614 0.000001000.00000 117 D59 -0.08307 0.19127 0.000001000.00000 RFO step: Lambda0=2.768864892D-05 Lambda=-1.06751246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03259508 RMS(Int)= 0.00102285 Iteration 2 RMS(Cart)= 0.00093270 RMS(Int)= 0.00038573 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00038573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00585 0.00000 -0.02432 -0.02398 2.60152 R2 3.97660 -0.00108 0.00000 -0.02384 -0.02417 3.95243 R3 2.07809 -0.00095 0.00000 -0.00366 -0.00366 2.07443 R4 2.08130 -0.00005 0.00000 -0.00132 -0.00100 2.08030 R5 4.58086 -0.00090 0.00000 -0.02323 -0.02282 4.55804 R6 2.64423 -0.00486 0.00000 -0.00927 -0.00890 2.63533 R7 2.08235 -0.00072 0.00000 -0.00279 -0.00279 2.07956 R8 2.61230 0.00105 0.00000 0.00763 0.00766 2.61996 R9 2.08179 -0.00014 0.00000 -0.00155 -0.00155 2.08024 R10 4.01363 -0.00171 0.00000 -0.04649 -0.04709 3.96655 R11 2.07626 -0.00002 0.00000 -0.00083 -0.00083 2.07543 R12 2.08262 -0.00069 0.00000 -0.00016 0.00043 2.08305 R13 4.49585 -0.00051 0.00000 -0.02182 -0.02118 4.47467 R14 2.62960 -0.00751 0.00000 -0.02941 -0.02978 2.59982 R15 2.07870 -0.00040 0.00000 -0.00227 -0.00227 2.07643 R16 2.07939 -0.00079 0.00000 -0.00290 -0.00251 2.07689 R17 2.07968 -0.00058 0.00000 -0.00273 -0.00273 2.07695 R18 2.07726 0.00079 0.00000 0.00063 0.00082 2.07808 R19 5.81941 -0.00027 0.00000 -0.01374 -0.01405 5.80536 R20 5.68131 0.00004 0.00000 0.02849 0.02790 5.70920 A1 1.72795 0.00018 0.00000 0.00129 0.00055 1.72850 A2 2.10203 -0.00061 0.00000 -0.01136 -0.01124 2.09079 A3 2.10582 0.00034 0.00000 0.00508 0.00520 2.11101 A4 1.51658 -0.00005 0.00000 0.02090 0.02062 1.53720 A5 1.77268 0.00021 0.00000 0.01021 0.01040 1.78308 A6 1.56800 0.00014 0.00000 0.00633 0.00661 1.57461 A7 2.00123 0.00008 0.00000 -0.00043 -0.00068 2.00055 A8 1.52402 -0.00010 0.00000 -0.01515 -0.01471 1.50931 A9 2.10855 0.00012 0.00000 -0.00031 -0.00033 2.10822 A10 2.09044 -0.00015 0.00000 -0.00287 -0.00290 2.08753 A11 2.07118 0.00002 0.00000 0.00136 0.00129 2.07247 A12 2.10988 0.00005 0.00000 -0.00100 -0.00133 2.10855 A13 2.07166 -0.00041 0.00000 -0.00402 -0.00394 2.06772 A14 2.08859 0.00036 0.00000 0.00367 0.00383 2.09242 A15 1.75867 -0.00108 0.00000 -0.01782 -0.01848 1.74020 A16 2.09837 0.00012 0.00000 0.00200 0.00227 2.10065 A17 2.11016 -0.00001 0.00000 0.00051 0.00062 2.11078 A18 1.62801 -0.00099 0.00000 -0.04925 -0.04952 1.57849 A19 1.76523 0.00043 0.00000 -0.00128 -0.00133 1.76390 A20 1.53850 0.00079 0.00000 0.02050 0.02094 1.55944 A21 2.00220 -0.00013 0.00000 -0.00250 -0.00277 1.99942 A22 1.43716 0.00050 0.00000 0.02106 0.02173 1.45889 A23 1.92012 0.00010 0.00000 -0.00094 -0.00177 1.91835 A24 1.58514 -0.00003 0.00000 0.00747 0.00731 1.59245 A25 1.55759 0.00074 0.00000 0.01115 0.01173 1.56932 A26 2.09685 -0.00001 0.00000 0.00235 0.00258 2.09943 A27 2.09842 -0.00065 0.00000 -0.01236 -0.01221 2.08621 A28 2.01178 0.00037 0.00000 0.00322 0.00287 2.01465 A29 1.90547 0.00037 0.00000 0.01614 0.01524 1.92071 A30 1.55499 0.00053 0.00000 0.02077 0.02106 1.57606 A31 1.62263 -0.00019 0.00000 -0.00127 -0.00094 1.62169 A32 2.10220 -0.00054 0.00000 -0.00939 -0.00969 2.09251 A33 2.07957 0.00019 0.00000 -0.00614 -0.00591 2.07366 A34 2.01805 0.00004 0.00000 0.00030 -0.00015 2.01790 A35 1.10322 -0.00060 0.00000 -0.01303 -0.01362 1.08960 A36 0.78615 -0.00039 0.00000 -0.01652 -0.01606 0.77009 A37 1.04900 -0.00011 0.00000 -0.00149 -0.00183 1.04717 A38 0.72591 -0.00003 0.00000 0.00187 0.00228 0.72819 D1 1.05978 -0.00010 0.00000 -0.00807 -0.00827 1.05151 D2 -1.90688 -0.00003 0.00000 0.00394 0.00405 -1.90283 D3 2.96537 0.00005 0.00000 0.00102 0.00054 2.96591 D4 -0.00129 0.00012 0.00000 0.01302 0.01287 0.01158 D5 -0.60176 -0.00044 0.00000 -0.01741 -0.01757 -0.61933 D6 2.71476 -0.00037 0.00000 -0.00541 -0.00524 2.70953 D7 1.48089 0.00013 0.00000 0.00504 0.00444 1.48533 D8 -1.48577 0.00020 0.00000 0.01705 0.01677 -1.46900 D9 -1.01183 -0.00041 0.00000 0.05468 0.05464 -0.95719 D10 3.14067 -0.00011 0.00000 0.05327 0.05304 -3.08947 D11 1.12283 -0.00018 0.00000 0.05194 0.05206 1.17489 D12 3.11102 0.00012 0.00000 0.06306 0.06308 -3.10909 D13 0.98034 0.00041 0.00000 0.06164 0.06148 1.04182 D14 -1.03751 0.00034 0.00000 0.06031 0.06050 -0.97701 D15 1.10088 -0.00002 0.00000 0.06113 0.06121 1.16209 D16 -1.02980 0.00028 0.00000 0.05971 0.05961 -0.97019 D17 -3.04765 0.00021 0.00000 0.05838 0.05863 -2.98902 D18 -2.04088 -0.00022 0.00000 0.04649 0.04672 -1.99416 D19 2.13582 0.00038 0.00000 0.05834 0.05862 2.19444 D20 0.01126 0.00004 0.00000 -0.00809 -0.00794 0.00332 D21 -2.95682 -0.00002 0.00000 0.00047 0.00086 -2.95595 D22 2.97981 -0.00005 0.00000 -0.02038 -0.02057 2.95924 D23 0.01174 -0.00010 0.00000 -0.01182 -0.01177 -0.00003 D24 -1.02225 -0.00020 0.00000 -0.01523 -0.01511 -1.03737 D25 -2.93826 -0.00003 0.00000 -0.00223 -0.00177 -2.94003 D26 0.62410 0.00007 0.00000 -0.00168 -0.00147 0.62264 D27 -1.48885 -0.00002 0.00000 -0.00644 -0.00562 -1.49447 D28 1.94416 -0.00022 0.00000 -0.02463 -0.02481 1.91934 D29 0.02815 -0.00005 0.00000 -0.01163 -0.01147 0.01668 D30 -2.69268 0.00005 0.00000 -0.01108 -0.01116 -2.70384 D31 1.47756 -0.00004 0.00000 -0.01584 -0.01532 1.46224 D32 0.80083 -0.00022 0.00000 0.06527 0.06513 0.86596 D33 2.94169 -0.00022 0.00000 0.07090 0.07074 3.01243 D34 -1.32984 0.00015 0.00000 0.07418 0.07381 -1.25603 D35 2.96570 -0.00033 0.00000 0.06044 0.06050 3.02620 D36 -1.17663 -0.00034 0.00000 0.06608 0.06611 -1.11052 D37 0.83503 0.00004 0.00000 0.06936 0.06918 0.90421 D38 -1.31321 -0.00029 0.00000 0.06196 0.06190 -1.25131 D39 0.82765 -0.00029 0.00000 0.06760 0.06751 0.89516 D40 2.83931 0.00009 0.00000 0.07087 0.07058 2.90989 D41 1.86996 -0.00036 0.00000 0.05726 0.05688 1.92683 D42 -2.31756 -0.00012 0.00000 0.06505 0.06456 -2.25300 D43 0.12453 -0.00079 0.00000 -0.07375 -0.07406 0.05046 D44 1.88140 -0.00013 0.00000 -0.04145 -0.04219 1.83922 D45 -1.70595 -0.00089 0.00000 -0.07984 -0.08002 -1.78597 D46 -1.67748 -0.00080 0.00000 -0.08375 -0.08343 -1.76091 D47 0.07940 -0.00015 0.00000 -0.05145 -0.05155 0.02785 D48 2.77523 -0.00091 0.00000 -0.08984 -0.08939 2.68585 D49 1.89260 -0.00011 0.00000 -0.06640 -0.06650 1.82610 D50 -2.63371 0.00054 0.00000 -0.03410 -0.03462 -2.66833 D51 0.06212 -0.00022 0.00000 -0.07249 -0.07246 -0.01033 D52 -1.96977 -0.00042 0.00000 -0.00302 -0.00233 -1.97210 D53 -2.12452 -0.00039 0.00000 0.03055 0.03180 -2.09273 D54 1.58042 0.00031 0.00000 0.01349 0.01365 1.59408 D55 1.42567 0.00034 0.00000 0.04706 0.04777 1.47344 D56 1.98837 0.00037 0.00000 0.01644 0.01563 2.00399 D57 2.03893 0.00049 0.00000 0.04778 0.04699 2.08592 D58 -1.57813 -0.00050 0.00000 -0.02247 -0.02293 -1.60106 D59 -1.52757 -0.00038 0.00000 0.00887 0.00843 -1.51914 Item Value Threshold Converged? Maximum Force 0.007511 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.132354 0.001800 NO RMS Displacement 0.032689 0.001200 NO Predicted change in Energy=-6.038168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519749 1.247709 0.817351 2 6 0 -2.624107 0.637840 0.266302 3 6 0 -2.747197 -0.751272 0.266841 4 6 0 -1.762386 -1.551243 0.825732 5 6 0 -0.124773 -0.971681 -0.352469 6 6 0 -0.038823 0.400807 -0.392664 7 1 0 -1.356918 2.322451 0.664205 8 1 0 -1.031514 0.832824 1.712536 9 1 0 -3.330341 1.231466 -0.333564 10 1 0 -3.548687 -1.207321 -0.334347 11 1 0 -1.768206 -2.636789 0.659134 12 1 0 -1.213180 -1.228749 1.725424 13 1 0 0.563995 -1.551883 0.277076 14 1 0 -0.551210 -1.513052 -1.208601 15 1 0 0.738678 0.918138 0.186836 16 1 0 -0.392219 0.927869 -1.290771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376663 0.000000 3 C 2.409485 1.394555 0.000000 4 C 2.809462 2.418184 1.386423 0.000000 5 C 2.870562 3.036462 2.703559 2.099006 0.000000 6 C 2.091536 2.678453 3.016210 2.875006 1.375764 7 H 1.097742 2.145229 3.396844 3.898205 3.661026 8 H 1.100845 2.160085 2.746446 2.646577 2.888366 9 H 2.145487 1.100453 2.152160 3.397929 3.889715 10 H 3.386764 2.149476 1.100815 2.157531 3.432061 11 H 3.895650 3.407357 2.160438 1.098271 2.548881 12 H 2.655452 2.757518 2.169945 1.102304 2.359735 13 H 3.531516 3.867687 3.406623 2.390204 1.098801 14 H 3.558701 3.331452 2.753107 2.367893 1.099042 15 H 2.367839 3.375382 3.865832 3.572304 2.146582 16 H 2.412013 2.736771 3.285056 3.535950 2.135469 6 7 8 9 10 6 C 0.000000 7 H 2.558723 0.000000 8 H 2.367265 1.850372 0.000000 9 H 3.395229 2.465804 3.103232 0.000000 10 H 3.861169 4.273201 3.832504 2.448542 0.000000 11 H 3.650210 4.976268 3.700079 4.288253 2.490080 12 H 2.919051 3.709160 2.069601 3.843756 3.114115 13 H 2.150567 4.341686 3.208274 4.825533 4.172136 14 H 2.142697 4.343691 3.777151 4.002704 3.137302 15 H 1.099072 2.567391 2.338508 4.114111 4.813596 16 H 1.099672 2.587941 3.072066 3.104993 3.929005 11 12 13 14 15 11 H 0.000000 12 H 1.851379 0.000000 13 H 2.600414 2.315271 0.000000 14 H 2.496458 3.021181 1.858071 0.000000 15 H 4.375504 3.284223 2.477834 3.085732 0.000000 16 H 4.289785 3.797685 3.085718 2.447473 1.860738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427466 -1.382175 0.522703 2 6 0 1.276158 -0.652395 -0.278761 3 6 0 1.223222 0.741091 -0.292241 4 6 0 0.317448 1.425070 0.503947 5 6 0 -1.477337 0.626876 -0.235957 6 6 0 -1.400633 -0.746327 -0.269934 7 1 0 0.365498 -2.471508 0.402072 8 1 0 0.129880 -1.013066 1.516213 9 1 0 1.878664 -1.166508 -1.042744 10 1 0 1.787451 1.280198 -1.068644 11 1 0 0.147723 2.499762 0.354189 12 1 0 0.053352 1.055104 1.508165 13 1 0 -2.054028 1.130377 0.552255 14 1 0 -1.347347 1.199839 -1.164779 15 1 0 -1.939652 -1.343724 0.478755 16 1 0 -1.219480 -1.243311 -1.234024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144820 3.9080577 2.4882658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5915662204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 0.000022 0.000110 -0.035624 Ang= 4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111852598113 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011612507 0.003939349 0.002299521 2 6 -0.009020464 -0.006939570 -0.004337531 3 6 -0.000625653 0.000326890 -0.000372671 4 6 0.004328127 0.001413394 -0.001350341 5 6 -0.006339302 -0.015715676 0.003013857 6 6 -0.000814362 0.015395541 0.001370363 7 1 0.000732392 0.001269851 -0.000243356 8 1 0.000449605 0.000403943 0.000845414 9 1 -0.001336418 0.000252629 -0.000264000 10 1 -0.000360131 -0.000678432 0.000195050 11 1 -0.001144449 -0.000356234 0.000136087 12 1 -0.001113202 -0.000541595 0.000101177 13 1 0.001152742 -0.000690054 0.000271986 14 1 0.001176038 -0.001286190 -0.001734983 15 1 0.001295556 0.001086975 0.000090945 16 1 0.000007013 0.002119179 -0.000021520 ------------------------------------------------------------------- Cartesian Forces: Max 0.015715676 RMS 0.004299041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016683565 RMS 0.002084394 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03219 -0.00217 0.01394 0.01989 0.02251 Eigenvalues --- 0.02287 0.02437 0.03113 0.04158 0.04477 Eigenvalues --- 0.04503 0.04954 0.05132 0.06545 0.06584 Eigenvalues --- 0.06870 0.07029 0.07385 0.07590 0.07669 Eigenvalues --- 0.08572 0.09596 0.09785 0.12024 0.15695 Eigenvalues --- 0.15936 0.16507 0.18243 0.29749 0.30832 Eigenvalues --- 0.35164 0.36378 0.36420 0.36424 0.36473 Eigenvalues --- 0.36826 0.36902 0.37612 0.39308 0.39997 Eigenvalues --- 0.44266 0.592691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R13 R5 D55 1 0.41467 0.41363 0.29961 0.26600 -0.17368 D48 D59 D26 D5 D58 1 0.17008 0.16183 -0.15604 0.14979 0.13836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07600 -0.10624 -0.00559 -0.03219 2 R2 -0.31620 0.41363 -0.00072 -0.00217 3 R3 -0.00546 -0.00632 -0.00062 0.01394 4 R4 -0.00381 -0.00808 0.00125 0.01989 5 R5 -0.04104 0.26600 0.00016 0.02251 6 R6 -0.03634 0.05535 0.00003 0.02287 7 R7 -0.01241 -0.00093 -0.00001 0.02437 8 R8 0.07295 -0.03944 -0.00017 0.03113 9 R9 -0.01257 0.00572 0.00040 0.04158 10 R10 -0.31733 0.41467 -0.00025 0.04477 11 R11 -0.00570 0.00352 -0.00133 0.04503 12 R12 -0.00549 -0.00385 -0.00070 0.04954 13 R13 -0.01658 0.29961 0.00023 0.05132 14 R14 0.10560 -0.10181 0.00017 0.06545 15 R15 -0.00558 -0.00538 0.00007 0.06584 16 R16 -0.00172 0.00005 -0.00045 0.06870 17 R17 -0.00571 -0.00634 -0.00018 0.07029 18 R18 -0.00100 -0.00253 0.00017 0.07385 19 R19 0.14719 0.03692 0.00023 0.07590 20 R20 0.17211 0.05081 0.00001 0.07669 21 A1 0.03829 -0.03348 -0.00075 0.08572 22 A2 -0.03244 0.00864 -0.00127 0.09596 23 A3 -0.02658 0.04206 0.00000 0.09785 24 A4 0.05281 -0.00238 -0.00060 0.12024 25 A5 0.02502 -0.01757 -0.00098 0.15695 26 A6 0.13283 -0.11114 0.00049 0.15936 27 A7 -0.02309 0.01827 -0.00017 0.16507 28 A8 0.00155 -0.01684 -0.00138 0.18243 29 A9 -0.00446 0.04121 -0.00105 0.29749 30 A10 -0.00162 -0.00252 0.00290 0.30832 31 A11 0.01297 -0.03586 0.00697 0.35164 32 A12 -0.00315 0.05349 0.00013 0.36378 33 A13 0.01324 -0.05067 -0.00005 0.36420 34 A14 -0.00346 0.00120 -0.00030 0.36424 35 A15 0.03287 -0.05159 0.00129 0.36473 36 A16 -0.03450 0.00765 0.00006 0.36826 37 A17 -0.02279 0.04833 0.00021 0.36902 38 A18 0.03684 0.00636 -0.00604 0.37612 39 A19 0.03406 0.00676 0.00126 0.39308 40 A20 0.13305 -0.10976 -0.00440 0.39997 41 A21 -0.02160 0.00663 0.01824 0.44266 42 A22 0.01905 -0.00777 0.00397 0.59269 43 A23 0.02189 0.00897 0.000001000.00000 44 A24 0.04052 -0.09531 0.000001000.00000 45 A25 0.14410 -0.03678 0.000001000.00000 46 A26 -0.04230 0.01122 0.000001000.00000 47 A27 -0.05667 0.04425 0.000001000.00000 48 A28 0.01441 -0.00489 0.000001000.00000 49 A29 0.01459 -0.00644 0.000001000.00000 50 A30 0.04995 -0.10003 0.000001000.00000 51 A31 0.13390 -0.05612 0.000001000.00000 52 A32 -0.03997 0.02003 0.000001000.00000 53 A33 -0.05332 0.05623 0.000001000.00000 54 A34 0.00401 -0.00343 0.000001000.00000 55 A35 -0.14572 0.07188 0.000001000.00000 56 A36 -0.10813 0.06130 0.000001000.00000 57 A37 -0.13477 0.08513 0.000001000.00000 58 A38 -0.09921 0.06783 0.000001000.00000 59 D1 -0.04811 0.00645 0.000001000.00000 60 D2 -0.09221 -0.00724 0.000001000.00000 61 D3 -0.00446 -0.03387 0.000001000.00000 62 D4 -0.04856 -0.04756 0.000001000.00000 63 D5 -0.22357 0.14979 0.000001000.00000 64 D6 -0.26767 0.13610 0.000001000.00000 65 D7 -0.03955 -0.01229 0.000001000.00000 66 D8 -0.08365 -0.02598 0.000001000.00000 67 D9 0.03697 0.00455 0.000001000.00000 68 D10 0.05542 0.02769 0.000001000.00000 69 D11 0.04439 0.03873 0.000001000.00000 70 D12 0.04969 0.01322 0.000001000.00000 71 D13 0.06813 0.03635 0.000001000.00000 72 D14 0.05710 0.04739 0.000001000.00000 73 D15 0.03888 0.02298 0.000001000.00000 74 D16 0.05733 0.04611 0.000001000.00000 75 D17 0.04630 0.05715 0.000001000.00000 76 D18 0.02373 0.04791 0.000001000.00000 77 D19 0.06121 0.03777 0.000001000.00000 78 D20 -0.00086 0.00966 0.000001000.00000 79 D21 -0.04185 -0.01528 0.000001000.00000 80 D22 0.04134 0.02666 0.000001000.00000 81 D23 0.00035 0.00171 0.000001000.00000 82 D24 0.04956 -0.00476 0.000001000.00000 83 D25 -0.00111 0.01907 0.000001000.00000 84 D26 0.22269 -0.15604 0.000001000.00000 85 D27 0.04499 0.01329 0.000001000.00000 86 D28 0.09285 0.01528 0.000001000.00000 87 D29 0.04218 0.03910 0.000001000.00000 88 D30 0.26599 -0.13601 0.000001000.00000 89 D31 0.08828 0.03332 0.000001000.00000 90 D32 -0.01377 -0.05845 0.000001000.00000 91 D33 -0.03630 -0.08632 0.000001000.00000 92 D34 -0.01819 -0.09290 0.000001000.00000 93 D35 -0.02783 -0.06600 0.000001000.00000 94 D36 -0.05037 -0.09388 0.000001000.00000 95 D37 -0.03225 -0.10045 0.000001000.00000 96 D38 -0.01925 -0.08178 0.000001000.00000 97 D39 -0.04179 -0.10966 0.000001000.00000 98 D40 -0.02367 -0.11623 0.000001000.00000 99 D41 -0.00157 -0.10519 0.000001000.00000 100 D42 -0.04207 -0.09783 0.000001000.00000 101 D43 -0.01082 0.01601 0.000001000.00000 102 D44 0.04173 -0.10406 0.000001000.00000 103 D45 -0.16082 0.06122 0.000001000.00000 104 D46 -0.05547 0.12488 0.000001000.00000 105 D47 -0.00292 0.00481 0.000001000.00000 106 D48 -0.20547 0.17008 0.000001000.00000 107 D49 0.15577 -0.00245 0.000001000.00000 108 D50 0.20832 -0.12253 0.000001000.00000 109 D51 0.00577 0.04275 0.000001000.00000 110 D52 -0.10075 0.00151 0.000001000.00000 111 D53 -0.12264 -0.04909 0.000001000.00000 112 D54 0.11354 -0.12308 0.000001000.00000 113 D55 0.09166 -0.17368 0.000001000.00000 114 D56 0.08500 -0.02549 0.000001000.00000 115 D57 0.11659 -0.00203 0.000001000.00000 116 D58 -0.12019 0.13836 0.000001000.00000 117 D59 -0.08861 0.16183 0.000001000.00000 RFO step: Lambda0=9.433793031D-04 Lambda=-2.57258104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06435680 RMS(Int)= 0.00350733 Iteration 2 RMS(Cart)= 0.00336350 RMS(Int)= 0.00163509 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00163508 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60152 0.01326 0.00000 0.02137 0.02250 2.62402 R2 3.95243 -0.00265 0.00000 0.12588 0.12329 4.07572 R3 2.07443 0.00139 0.00000 0.00489 0.00489 2.07932 R4 2.08030 0.00045 0.00000 0.00093 0.00433 2.08462 R5 4.55804 -0.00088 0.00000 0.05404 0.05628 4.61433 R6 2.63533 0.00098 0.00000 0.02151 0.02288 2.65821 R7 2.07956 0.00114 0.00000 0.00663 0.00663 2.08618 R8 2.61996 0.00142 0.00000 -0.01057 -0.01025 2.60971 R9 2.08024 0.00044 0.00000 0.00412 0.00412 2.08436 R10 3.96655 -0.00149 0.00000 0.08624 0.08508 4.05163 R11 2.07543 0.00034 0.00000 0.00263 0.00263 2.07806 R12 2.08305 -0.00067 0.00000 -0.00334 -0.00293 2.08013 R13 4.47467 -0.00032 0.00000 0.09876 0.10049 4.57516 R14 2.59982 0.01668 0.00000 0.04954 0.04812 2.64793 R15 2.07643 0.00124 0.00000 0.00419 0.00419 2.08062 R16 2.07689 0.00143 0.00000 0.00627 0.00590 2.08279 R17 2.07695 0.00148 0.00000 0.00530 0.00530 2.08225 R18 2.07808 0.00076 0.00000 0.00665 0.00975 2.08783 R19 5.80536 0.00028 0.00000 -0.03842 -0.04161 5.76375 R20 5.70920 0.00003 0.00000 0.08624 0.08591 5.79511 A1 1.72850 -0.00035 0.00000 -0.01438 -0.01736 1.71113 A2 2.09079 0.00110 0.00000 0.00565 0.00621 2.09700 A3 2.11101 -0.00060 0.00000 0.01906 0.01880 2.12981 A4 1.53720 0.00011 0.00000 0.05353 0.05239 1.58959 A5 1.78308 -0.00022 0.00000 0.00703 0.00675 1.78983 A6 1.57461 0.00033 0.00000 -0.04578 -0.04292 1.53169 A7 2.00055 -0.00044 0.00000 -0.00218 -0.00373 1.99682 A8 1.50931 -0.00048 0.00000 -0.04822 -0.04538 1.46393 A9 2.10822 -0.00016 0.00000 0.02586 0.02586 2.13408 A10 2.08753 0.00061 0.00000 -0.00376 -0.00363 2.08391 A11 2.07247 -0.00039 0.00000 -0.02114 -0.02148 2.05100 A12 2.10855 0.00130 0.00000 0.01612 0.01525 2.12380 A13 2.06772 -0.00012 0.00000 -0.00962 -0.00930 2.05841 A14 2.09242 -0.00110 0.00000 -0.00456 -0.00425 2.08817 A15 1.74020 0.00094 0.00000 -0.04566 -0.04806 1.69214 A16 2.10065 -0.00074 0.00000 -0.00057 0.00033 2.10098 A17 2.11078 0.00008 0.00000 0.01321 0.01241 2.12318 A18 1.57849 0.00071 0.00000 -0.08098 -0.08163 1.49686 A19 1.76390 0.00033 0.00000 0.01244 0.01315 1.77704 A20 1.55944 0.00019 0.00000 -0.00448 -0.00357 1.55587 A21 1.99942 0.00008 0.00000 0.00383 0.00313 2.00255 A22 1.45889 -0.00008 0.00000 0.04940 0.05020 1.50909 A23 1.91835 -0.00019 0.00000 -0.00156 -0.00535 1.91300 A24 1.59245 0.00045 0.00000 -0.03891 -0.03839 1.55406 A25 1.56932 0.00018 0.00000 0.01058 0.01204 1.58136 A26 2.09943 -0.00009 0.00000 0.00192 0.00224 2.10167 A27 2.08621 0.00024 0.00000 0.01884 0.01942 2.10563 A28 2.01465 -0.00036 0.00000 -0.00886 -0.00962 2.00503 A29 1.92071 -0.00098 0.00000 0.00641 0.00355 1.92426 A30 1.57606 -0.00002 0.00000 -0.01643 -0.01709 1.55897 A31 1.62169 0.00061 0.00000 -0.03409 -0.03200 1.58969 A32 2.09251 0.00091 0.00000 0.00076 0.00116 2.09367 A33 2.07366 -0.00013 0.00000 0.03100 0.03212 2.10578 A34 2.01790 -0.00063 0.00000 -0.01344 -0.01531 2.00259 A35 1.08960 -0.00058 0.00000 -0.00060 -0.00199 1.08762 A36 0.77009 -0.00035 0.00000 -0.00664 -0.00606 0.76403 A37 1.04717 -0.00088 0.00000 0.03763 0.03530 1.08246 A38 0.72819 -0.00078 0.00000 0.03768 0.04128 0.76947 D1 1.05151 0.00023 0.00000 -0.00999 -0.00972 1.04179 D2 -1.90283 -0.00009 0.00000 -0.01356 -0.01215 -1.91497 D3 2.96591 0.00014 0.00000 -0.00892 -0.01084 2.95506 D4 0.01158 -0.00018 0.00000 -0.01249 -0.01327 -0.00170 D5 -0.61933 0.00019 0.00000 0.04904 0.04851 -0.57082 D6 2.70953 -0.00014 0.00000 0.04547 0.04608 2.75561 D7 1.48533 0.00073 0.00000 0.01635 0.01164 1.49697 D8 -1.46900 0.00040 0.00000 0.01278 0.00921 -1.45979 D9 -0.95719 0.00144 0.00000 0.13661 0.13544 -0.82176 D10 -3.08947 0.00069 0.00000 0.14142 0.14073 -2.94874 D11 1.17489 0.00130 0.00000 0.15688 0.15710 1.33199 D12 -3.10909 0.00046 0.00000 0.13341 0.13285 -2.97624 D13 1.04182 -0.00029 0.00000 0.13822 0.13815 1.17996 D14 -0.97701 0.00032 0.00000 0.15368 0.15452 -0.82249 D15 1.16209 0.00086 0.00000 0.14591 0.14615 1.30823 D16 -0.97019 0.00010 0.00000 0.15071 0.15144 -0.81875 D17 -2.98902 0.00071 0.00000 0.16617 0.16781 -2.82121 D18 -1.99416 0.00132 0.00000 0.14660 0.14768 -1.84648 D19 2.19444 0.00019 0.00000 0.14218 0.14416 2.33860 D20 0.00332 0.00030 0.00000 -0.00712 -0.00770 -0.00438 D21 -2.95595 -0.00009 0.00000 -0.01863 -0.01808 -2.97403 D22 2.95924 0.00072 0.00000 -0.00180 -0.00355 2.95569 D23 -0.00003 0.00033 0.00000 -0.01332 -0.01393 -0.01397 D24 -1.03737 -0.00017 0.00000 -0.03902 -0.03770 -1.07507 D25 -2.94003 -0.00093 0.00000 -0.02301 -0.02168 -2.96171 D26 0.62264 0.00066 0.00000 -0.06954 -0.06938 0.55326 D27 -1.49447 -0.00055 0.00000 -0.01335 -0.01179 -1.50626 D28 1.91934 0.00033 0.00000 -0.02783 -0.02763 1.89172 D29 0.01668 -0.00042 0.00000 -0.01181 -0.01160 0.00508 D30 -2.70384 0.00116 0.00000 -0.05834 -0.05930 -2.76314 D31 1.46224 -0.00004 0.00000 -0.00215 -0.00171 1.46053 D32 0.86596 0.00029 0.00000 0.12457 0.12397 0.98992 D33 3.01243 0.00034 0.00000 0.10891 0.10874 3.12116 D34 -1.25603 0.00000 0.00000 0.09996 0.09894 -1.15710 D35 3.02620 -0.00006 0.00000 0.11217 0.11208 3.13828 D36 -1.11052 -0.00001 0.00000 0.09652 0.09685 -1.01367 D37 0.90421 -0.00036 0.00000 0.08756 0.08705 0.99126 D38 -1.25131 0.00009 0.00000 0.11612 0.11555 -1.13576 D39 0.89516 0.00014 0.00000 0.10047 0.10032 0.99548 D40 2.90989 -0.00021 0.00000 0.09151 0.09052 3.00041 D41 1.92683 0.00042 0.00000 0.06819 0.06810 1.99493 D42 -2.25300 -0.00041 0.00000 0.07497 0.07377 -2.17923 D43 0.05046 0.00065 0.00000 -0.14458 -0.14407 -0.09360 D44 1.83922 0.00044 0.00000 -0.16057 -0.16259 1.67662 D45 -1.78597 0.00061 0.00000 -0.12236 -0.12292 -1.90889 D46 -1.76091 0.00026 0.00000 -0.09516 -0.09316 -1.85406 D47 0.02785 0.00004 0.00000 -0.11115 -0.11169 -0.08384 D48 2.68585 0.00022 0.00000 -0.07294 -0.07202 2.61383 D49 1.82610 0.00088 0.00000 -0.12320 -0.12292 1.70318 D50 -2.66833 0.00066 0.00000 -0.13920 -0.14145 -2.80978 D51 -0.01033 0.00083 0.00000 -0.10098 -0.10178 -0.11211 D52 -1.97210 0.00005 0.00000 -0.00917 -0.00619 -1.97829 D53 -2.09273 -0.00006 0.00000 0.03905 0.04137 -2.05136 D54 1.59408 0.00058 0.00000 -0.03814 -0.03683 1.55725 D55 1.47344 0.00047 0.00000 0.01008 0.01074 1.48418 D56 2.00399 -0.00081 0.00000 -0.00426 -0.00675 1.99724 D57 2.08592 -0.00034 0.00000 0.08159 0.07565 2.16157 D58 -1.60106 -0.00023 0.00000 0.03554 0.03459 -1.56647 D59 -1.51914 0.00023 0.00000 0.12140 0.11699 -1.40215 Item Value Threshold Converged? Maximum Force 0.016684 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.245619 0.001800 NO RMS Displacement 0.064295 0.001200 NO Predicted change in Energy=-1.302022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552944 1.297961 0.814463 2 6 0 -2.630102 0.622128 0.256689 3 6 0 -2.733571 -0.780420 0.286040 4 6 0 -1.760848 -1.567444 0.870469 5 6 0 -0.148272 -0.986085 -0.417352 6 6 0 0.010798 0.405370 -0.372836 7 1 0 -1.415242 2.372588 0.622253 8 1 0 -1.027476 0.923920 1.709385 9 1 0 -3.345544 1.173099 -0.378372 10 1 0 -3.529519 -1.252555 -0.314085 11 1 0 -1.773854 -2.658829 0.736424 12 1 0 -1.175754 -1.216383 1.734230 13 1 0 0.523065 -1.642569 0.157600 14 1 0 -0.644593 -1.467601 -1.275594 15 1 0 0.759461 0.852345 0.300849 16 1 0 -0.262242 1.031587 -1.241141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388572 0.000000 3 C 2.448016 1.406665 0.000000 4 C 2.873483 2.434451 1.380998 0.000000 5 C 2.950820 3.033176 2.687160 2.144029 0.000000 6 C 2.156777 2.723534 3.061336 2.928571 1.401226 7 H 1.100331 2.161858 3.434019 3.962941 3.737202 8 H 1.103136 2.183990 2.800258 2.729195 2.990674 9 H 2.156818 1.103961 2.152252 3.403151 3.858256 10 H 3.418421 2.156193 1.102994 2.151865 3.393302 11 H 3.963721 3.424614 2.156924 1.099663 2.602266 12 H 2.703733 2.770989 2.171201 1.100755 2.395426 13 H 3.658962 3.883443 3.371272 2.393759 1.101016 14 H 3.583542 3.264522 2.697173 2.421069 1.102166 15 H 2.410309 3.397659 3.855829 3.540029 2.172469 16 H 2.441797 2.831591 3.423903 3.668743 2.182342 6 7 8 9 10 6 C 0.000000 7 H 2.625593 0.000000 8 H 2.383810 1.852257 0.000000 9 H 3.443032 2.483162 3.129579 0.000000 10 H 3.909733 4.299832 3.884803 2.433469 0.000000 11 H 3.715475 5.045472 3.786796 4.289131 2.482647 12 H 2.911653 3.764912 2.145577 3.857552 3.120435 13 H 2.176657 4.482680 3.376252 4.814705 4.098541 14 H 2.180030 4.352330 3.843965 3.882453 3.048531 15 H 1.101878 2.672783 2.276453 4.173163 4.817064 16 H 1.104831 2.569033 3.050045 3.204863 4.092900 11 12 13 14 15 11 H 0.000000 12 H 1.853103 0.000000 13 H 2.577529 2.356562 0.000000 14 H 2.596626 3.066640 1.856902 0.000000 15 H 4.351524 3.174788 2.510180 3.136669 0.000000 16 H 4.451393 3.839363 3.118380 2.528501 1.858424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384314 -1.457050 0.501660 2 6 0 1.232081 -0.714764 -0.309779 3 6 0 1.252111 0.691585 -0.287690 4 6 0 0.420838 1.415891 0.543888 5 6 0 -1.434769 0.729995 -0.282628 6 6 0 -1.489538 -0.668698 -0.218663 7 1 0 0.267983 -2.538662 0.336396 8 1 0 0.091139 -1.115647 1.508835 9 1 0 1.787650 -1.220065 -1.118942 10 1 0 1.830697 1.212511 -1.069015 11 1 0 0.330081 2.505606 0.427511 12 1 0 0.107189 1.029803 1.525836 13 1 0 -1.970297 1.343298 0.458524 14 1 0 -1.213240 1.240601 -1.233931 15 1 0 -2.004781 -1.161345 0.621551 16 1 0 -1.416638 -1.277861 -1.137497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2599879 3.8429768 2.4273731 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6601664025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 -0.002948 -0.005968 0.029631 Ang= -3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112803131757 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012645912 -0.008503196 -0.003790295 2 6 0.010001110 0.003042325 0.005127677 3 6 0.004403570 0.002530993 0.003833786 4 6 -0.006365692 0.003707975 -0.000866343 5 6 0.006054590 0.026295230 -0.002030473 6 6 0.001582333 -0.025773576 -0.004797458 7 1 -0.000247947 -0.001853099 -0.000626822 8 1 -0.001686787 -0.000598390 -0.002532402 9 1 0.001137054 -0.000237603 0.001134001 10 1 0.000767153 0.000433728 0.000382275 11 1 -0.000178208 0.000987651 -0.000231879 12 1 0.000141361 0.000453103 -0.001117009 13 1 -0.001578139 0.002104855 0.000822356 14 1 0.001722470 0.002839191 0.001244581 15 1 -0.000954076 -0.001870460 -0.001248509 16 1 -0.002152881 -0.003558728 0.004696513 ------------------------------------------------------------------- Cartesian Forces: Max 0.026295230 RMS 0.006430380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030826681 RMS 0.003577432 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03824 0.00067 0.01360 0.02001 0.02241 Eigenvalues --- 0.02304 0.02430 0.03077 0.04087 0.04357 Eigenvalues --- 0.04472 0.05000 0.05173 0.06514 0.06660 Eigenvalues --- 0.06849 0.07122 0.07481 0.07692 0.07717 Eigenvalues --- 0.08498 0.09408 0.09726 0.12095 0.15735 Eigenvalues --- 0.15932 0.16323 0.18254 0.30052 0.31356 Eigenvalues --- 0.35182 0.36378 0.36420 0.36424 0.36476 Eigenvalues --- 0.36827 0.36903 0.37766 0.39570 0.40111 Eigenvalues --- 0.45597 0.594381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D59 1 0.41880 0.40850 0.30572 0.25909 0.17119 D26 D50 D55 D5 D30 1 -0.16556 -0.15922 -0.15437 0.15127 -0.14517 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06797 -0.11498 0.00729 -0.03824 2 R2 -0.32665 0.41880 -0.00041 0.00067 3 R3 -0.00589 -0.00711 -0.00003 0.01360 4 R4 -0.00490 -0.00668 -0.00060 0.02001 5 R5 -0.03946 0.25909 0.00028 0.02241 6 R6 -0.04062 0.05299 0.00018 0.02304 7 R7 -0.01281 -0.00141 0.00031 0.02430 8 R8 0.06754 -0.04610 0.00052 0.03077 9 R9 -0.01241 0.00488 0.00118 0.04087 10 R10 -0.31712 0.40850 -0.00005 0.04357 11 R11 -0.00561 0.00261 -0.00029 0.04472 12 R12 -0.00414 -0.00485 0.00104 0.05000 13 R13 -0.02512 0.30572 0.00047 0.05173 14 R14 0.09111 -0.12407 0.00003 0.06514 15 R15 -0.00583 -0.00665 -0.00046 0.06660 16 R16 -0.00190 -0.00218 0.00010 0.06849 17 R17 -0.00619 -0.00773 0.00001 0.07122 18 R18 -0.00115 -0.00264 0.00028 0.07481 19 R19 0.16927 0.00523 -0.00041 0.07692 20 R20 0.16307 0.07623 -0.00100 0.07717 21 A1 0.03784 -0.03433 0.00040 0.08498 22 A2 -0.03252 0.00542 0.00126 0.09408 23 A3 -0.02087 0.04064 -0.00003 0.09726 24 A4 0.03548 0.01311 -0.00030 0.12095 25 A5 0.02106 -0.01748 0.00025 0.15735 26 A6 0.13665 -0.11092 0.00133 0.15932 27 A7 -0.01713 0.01404 0.00338 0.16323 28 A8 0.01153 -0.02764 -0.00188 0.18254 29 A9 -0.00642 0.04218 -0.00100 0.30052 30 A10 -0.00228 -0.00270 -0.00438 0.31356 31 A11 0.01458 -0.03695 -0.00988 0.35182 32 A12 -0.00807 0.05248 -0.00025 0.36378 33 A13 0.01499 -0.05020 0.00024 0.36420 34 A14 -0.00167 0.00148 0.00027 0.36424 35 A15 0.03900 -0.05803 -0.00164 0.36476 36 A16 -0.02993 0.00549 -0.00013 0.36827 37 A17 -0.01752 0.04401 -0.00056 0.36903 38 A18 0.05137 -0.02002 0.00281 0.37766 39 A19 0.02716 0.00944 0.00161 0.39570 40 A20 0.13025 -0.10304 0.00267 0.40111 41 A21 -0.02170 0.00559 -0.03227 0.45597 42 A22 0.00506 0.00784 -0.01550 0.59438 43 A23 0.02374 0.00570 0.000001000.00000 44 A24 0.03908 -0.09822 0.000001000.00000 45 A25 0.13995 -0.03090 0.000001000.00000 46 A26 -0.03909 0.00950 0.000001000.00000 47 A27 -0.06072 0.04157 0.000001000.00000 48 A28 0.02307 -0.00452 0.000001000.00000 49 A29 0.01130 -0.00317 0.000001000.00000 50 A30 0.04986 -0.09518 0.000001000.00000 51 A31 0.13689 -0.06138 0.000001000.00000 52 A32 -0.03955 0.01597 0.000001000.00000 53 A33 -0.05572 0.05775 0.000001000.00000 54 A34 0.01509 -0.00955 0.000001000.00000 55 A35 -0.14154 0.06543 0.000001000.00000 56 A36 -0.10652 0.05180 0.000001000.00000 57 A37 -0.13963 0.08991 0.000001000.00000 58 A38 -0.10489 0.08247 0.000001000.00000 59 D1 -0.04272 0.00424 0.000001000.00000 60 D2 -0.08213 -0.00807 0.000001000.00000 61 D3 -0.00360 -0.03788 0.000001000.00000 62 D4 -0.04301 -0.05019 0.000001000.00000 63 D5 -0.22594 0.15127 0.000001000.00000 64 D6 -0.26535 0.13897 0.000001000.00000 65 D7 -0.03913 -0.01327 0.000001000.00000 66 D8 -0.07854 -0.02558 0.000001000.00000 67 D9 0.00115 0.04840 0.000001000.00000 68 D10 0.02042 0.07237 0.000001000.00000 69 D11 0.00515 0.08311 0.000001000.00000 70 D12 0.01573 0.06049 0.000001000.00000 71 D13 0.03500 0.08445 0.000001000.00000 72 D14 0.01973 0.09519 0.000001000.00000 73 D15 0.00108 0.07227 0.000001000.00000 74 D16 0.02035 0.09623 0.000001000.00000 75 D17 0.00508 0.10697 0.000001000.00000 76 D18 -0.01210 0.08954 0.000001000.00000 77 D19 0.02511 0.08445 0.000001000.00000 78 D20 0.00037 0.00560 0.000001000.00000 79 D21 -0.03456 -0.01922 0.000001000.00000 80 D22 0.03743 0.02094 0.000001000.00000 81 D23 0.00250 -0.00388 0.000001000.00000 82 D24 0.05288 -0.01413 0.000001000.00000 83 D25 0.00420 0.01087 0.000001000.00000 84 D26 0.22885 -0.16556 0.000001000.00000 85 D27 0.04513 0.00726 0.000001000.00000 86 D28 0.08998 0.00626 0.000001000.00000 87 D29 0.04130 0.03126 0.000001000.00000 88 D30 0.26595 -0.14517 0.000001000.00000 89 D31 0.08223 0.02765 0.000001000.00000 90 D32 -0.03993 -0.01125 0.000001000.00000 91 D33 -0.06132 -0.04009 0.000001000.00000 92 D34 -0.04000 -0.04458 0.000001000.00000 93 D35 -0.05116 -0.02187 0.000001000.00000 94 D36 -0.07255 -0.05071 0.000001000.00000 95 D37 -0.05123 -0.05520 0.000001000.00000 96 D38 -0.04200 -0.03846 0.000001000.00000 97 D39 -0.06339 -0.06730 0.000001000.00000 98 D40 -0.04207 -0.07179 0.000001000.00000 99 D41 -0.01993 -0.06230 0.000001000.00000 100 D42 -0.05674 -0.05539 0.000001000.00000 101 D43 0.01774 -0.03120 0.000001000.00000 102 D44 0.06832 -0.14488 0.000001000.00000 103 D45 -0.13555 0.01889 0.000001000.00000 104 D46 -0.02846 0.08358 0.000001000.00000 105 D47 0.02211 -0.03011 0.000001000.00000 106 D48 -0.18176 0.13367 0.000001000.00000 107 D49 0.18083 -0.04553 0.000001000.00000 108 D50 0.23141 -0.15922 0.000001000.00000 109 D51 0.02754 0.00456 0.000001000.00000 110 D52 -0.10303 0.00218 0.000001000.00000 111 D53 -0.13077 -0.02959 0.000001000.00000 112 D54 0.10807 -0.12261 0.000001000.00000 113 D55 0.08033 -0.15437 0.000001000.00000 114 D56 0.08767 -0.02752 0.000001000.00000 115 D57 0.10379 0.01041 0.000001000.00000 116 D58 -0.11823 0.13325 0.000001000.00000 117 D59 -0.10211 0.17119 0.000001000.00000 RFO step: Lambda0=1.342055688D-03 Lambda=-3.32970281D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01956725 RMS(Int)= 0.00026446 Iteration 2 RMS(Cart)= 0.00023153 RMS(Int)= 0.00014104 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.01752 0.00000 -0.01224 -0.01209 2.61193 R2 4.07572 0.00269 0.00000 -0.06975 -0.06989 4.00582 R3 2.07932 -0.00173 0.00000 -0.00256 -0.00256 2.07676 R4 2.08462 -0.00119 0.00000 -0.00410 -0.00378 2.08085 R5 4.61433 0.00005 0.00000 -0.05368 -0.05354 4.56079 R6 2.65821 -0.00888 0.00000 -0.02026 -0.02010 2.63812 R7 2.08618 -0.00151 0.00000 -0.00353 -0.00353 2.08266 R8 2.60971 -0.00814 0.00000 -0.00511 -0.00510 2.60461 R9 2.08436 -0.00095 0.00000 -0.00326 -0.00326 2.08110 R10 4.05163 0.00180 0.00000 -0.06252 -0.06256 3.98907 R11 2.07806 -0.00095 0.00000 -0.00258 -0.00258 2.07548 R12 2.08013 -0.00019 0.00000 -0.00042 -0.00044 2.07968 R13 4.57516 0.00142 0.00000 -0.04993 -0.04986 4.52530 R14 2.64793 -0.03083 0.00000 -0.04236 -0.04252 2.60541 R15 2.08062 -0.00179 0.00000 -0.00282 -0.00282 2.07780 R16 2.08279 -0.00272 0.00000 -0.00571 -0.00583 2.07697 R17 2.08225 -0.00217 0.00000 -0.00348 -0.00348 2.07877 R18 2.08783 -0.00324 0.00000 -0.00797 -0.00771 2.08012 R19 5.76375 -0.00182 0.00000 -0.00630 -0.00662 5.75713 R20 5.79511 -0.00066 0.00000 -0.02323 -0.02319 5.77192 A1 1.71113 0.00158 0.00000 0.01597 0.01594 1.72707 A2 2.09700 -0.00128 0.00000 -0.00794 -0.00799 2.08901 A3 2.12981 0.00022 0.00000 -0.00741 -0.00780 2.12201 A4 1.58959 0.00108 0.00000 -0.00499 -0.00509 1.58449 A5 1.78983 -0.00082 0.00000 -0.00261 -0.00269 1.78714 A6 1.53169 -0.00011 0.00000 0.02017 0.02050 1.55218 A7 1.99682 0.00084 0.00000 0.00303 0.00279 1.99961 A8 1.46393 -0.00015 0.00000 0.00733 0.00750 1.47143 A9 2.13408 -0.00157 0.00000 -0.01525 -0.01520 2.11888 A10 2.08391 0.00024 0.00000 0.00360 0.00359 2.08750 A11 2.05100 0.00127 0.00000 0.01172 0.01169 2.06269 A12 2.12380 -0.00144 0.00000 -0.01404 -0.01413 2.10967 A13 2.05841 0.00065 0.00000 0.00959 0.00964 2.06805 A14 2.08817 0.00070 0.00000 0.00329 0.00331 2.09148 A15 1.69214 0.00061 0.00000 0.02235 0.02240 1.71454 A16 2.10098 -0.00039 0.00000 -0.00406 -0.00409 2.09689 A17 2.12318 0.00004 0.00000 -0.00864 -0.00910 2.11409 A18 1.49686 0.00071 0.00000 0.02017 0.02021 1.51707 A19 1.77704 -0.00027 0.00000 -0.00380 -0.00380 1.77324 A20 1.55587 -0.00048 0.00000 0.01226 0.01239 1.56826 A21 2.00255 0.00040 0.00000 0.00133 0.00121 2.00376 A22 1.50909 0.00028 0.00000 -0.00658 -0.00658 1.50251 A23 1.91300 -0.00023 0.00000 0.00029 0.00019 1.91319 A24 1.55406 -0.00044 0.00000 0.01693 0.01687 1.57093 A25 1.58136 0.00058 0.00000 0.00455 0.00463 1.58600 A26 2.10167 -0.00062 0.00000 -0.00376 -0.00372 2.09795 A27 2.10563 -0.00011 0.00000 -0.01195 -0.01205 2.09358 A28 2.00503 0.00084 0.00000 0.00805 0.00789 2.01292 A29 1.92426 0.00022 0.00000 -0.00048 -0.00054 1.92372 A30 1.55897 0.00025 0.00000 0.02209 0.02198 1.58094 A31 1.58969 -0.00045 0.00000 0.00665 0.00675 1.59644 A32 2.09367 -0.00122 0.00000 -0.00435 -0.00438 2.08930 A33 2.10578 0.00051 0.00000 -0.01499 -0.01503 2.09075 A34 2.00259 0.00076 0.00000 0.00867 0.00834 2.01093 A35 1.08762 0.00024 0.00000 -0.00870 -0.00879 1.07882 A36 0.76403 -0.00001 0.00000 -0.00733 -0.00734 0.75670 A37 1.08246 0.00124 0.00000 -0.01055 -0.01074 1.07173 A38 0.76947 0.00103 0.00000 -0.01251 -0.01218 0.75729 D1 1.04179 0.00009 0.00000 0.00020 0.00038 1.04217 D2 -1.91497 0.00031 0.00000 -0.00159 -0.00143 -1.91640 D3 2.95506 -0.00030 0.00000 0.00486 0.00480 2.95987 D4 -0.00170 -0.00008 0.00000 0.00307 0.00299 0.00130 D5 -0.57082 -0.00081 0.00000 -0.03269 -0.03263 -0.60345 D6 2.75561 -0.00059 0.00000 -0.03448 -0.03444 2.72117 D7 1.49697 -0.00081 0.00000 -0.00109 -0.00130 1.49567 D8 -1.45979 -0.00059 0.00000 -0.00288 -0.00311 -1.46290 D9 -0.82176 -0.00169 0.00000 -0.02841 -0.02844 -0.85020 D10 -2.94874 -0.00051 0.00000 -0.03300 -0.03309 -2.98183 D11 1.33199 -0.00128 0.00000 -0.04198 -0.04203 1.28996 D12 -2.97624 -0.00062 0.00000 -0.02482 -0.02477 -3.00100 D13 1.17996 0.00055 0.00000 -0.02942 -0.02941 1.15055 D14 -0.82249 -0.00021 0.00000 -0.03840 -0.03835 -0.86085 D15 1.30823 -0.00141 0.00000 -0.03235 -0.03216 1.27607 D16 -0.81875 -0.00024 0.00000 -0.03695 -0.03681 -0.85556 D17 -2.82121 -0.00100 0.00000 -0.04593 -0.04575 -2.86696 D18 -1.84648 -0.00182 0.00000 -0.04444 -0.04441 -1.89089 D19 2.33860 -0.00041 0.00000 -0.03671 -0.03662 2.30198 D20 -0.00438 -0.00033 0.00000 -0.00255 -0.00261 -0.00698 D21 -2.97403 0.00021 0.00000 0.00474 0.00468 -2.96935 D22 2.95569 -0.00064 0.00000 -0.00154 -0.00158 2.95410 D23 -0.01397 -0.00010 0.00000 0.00575 0.00570 -0.00826 D24 -1.07507 0.00030 0.00000 0.01224 0.01223 -1.06284 D25 -2.96171 0.00035 0.00000 0.00344 0.00342 -2.95828 D26 0.55326 0.00012 0.00000 0.03936 0.03922 0.59247 D27 -1.50626 0.00116 0.00000 0.00842 0.00830 -1.49796 D28 1.89172 -0.00025 0.00000 0.00539 0.00543 1.89714 D29 0.00508 -0.00021 0.00000 -0.00340 -0.00338 0.00170 D30 -2.76314 -0.00043 0.00000 0.03252 0.03241 -2.73073 D31 1.46053 0.00061 0.00000 0.00157 0.00150 1.46202 D32 0.98992 0.00052 0.00000 -0.01480 -0.01495 0.97498 D33 3.12116 -0.00039 0.00000 -0.01187 -0.01192 3.10925 D34 -1.15710 0.00044 0.00000 -0.00381 -0.00387 -1.16096 D35 3.13828 0.00023 0.00000 -0.01282 -0.01292 3.12536 D36 -1.01367 -0.00067 0.00000 -0.00989 -0.00989 -1.02356 D37 0.99126 0.00016 0.00000 -0.00184 -0.00184 0.98942 D38 -1.13576 0.00051 0.00000 -0.00902 -0.00923 -1.14499 D39 0.99548 -0.00039 0.00000 -0.00609 -0.00620 0.98928 D40 3.00041 0.00044 0.00000 0.00197 0.00185 3.00226 D41 1.99493 0.00072 0.00000 0.00564 0.00569 2.00062 D42 -2.17923 0.00020 0.00000 0.00000 0.00001 -2.17922 D43 -0.09360 -0.00040 0.00000 0.02401 0.02400 -0.06960 D44 1.67662 -0.00055 0.00000 0.04926 0.04907 1.72570 D45 -1.90889 -0.00025 0.00000 0.02377 0.02369 -1.88520 D46 -1.85406 0.00060 0.00000 0.00439 0.00450 -1.84956 D47 -0.08384 0.00046 0.00000 0.02965 0.02957 -0.05427 D48 2.61383 0.00075 0.00000 0.00415 0.00419 2.61803 D49 1.70318 0.00012 0.00000 0.02396 0.02395 1.72713 D50 -2.80978 -0.00003 0.00000 0.04922 0.04902 -2.76076 D51 -0.11211 0.00027 0.00000 0.02373 0.02364 -0.08846 D52 -1.97829 -0.00007 0.00000 -0.00010 0.00001 -1.97828 D53 -2.05136 0.00015 0.00000 0.00006 0.00012 -2.05123 D54 1.55725 -0.00021 0.00000 0.02080 0.02089 1.57814 D55 1.48418 0.00001 0.00000 0.02096 0.02100 1.50519 D56 1.99724 0.00011 0.00000 -0.00054 -0.00060 1.99665 D57 2.16157 -0.00061 0.00000 -0.02136 -0.02177 2.13980 D58 -1.56647 -0.00008 0.00000 -0.02754 -0.02762 -1.59410 D59 -1.40215 -0.00080 0.00000 -0.04836 -0.04880 -1.45095 Item Value Threshold Converged? Maximum Force 0.030827 0.000450 NO RMS Force 0.003577 0.000300 NO Maximum Displacement 0.070235 0.001800 NO RMS Displacement 0.019574 0.001200 NO Predicted change in Energy=-1.006359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540434 1.268813 0.807085 2 6 0 -2.628938 0.620391 0.254715 3 6 0 -2.736632 -0.771243 0.280405 4 6 0 -1.751480 -1.546439 0.853345 5 6 0 -0.150494 -0.974190 -0.397803 6 6 0 -0.006102 0.396606 -0.367049 7 1 0 -1.396022 2.342752 0.623927 8 1 0 -1.038599 0.886753 1.709688 9 1 0 -3.342375 1.186298 -0.366066 10 1 0 -3.532992 -1.247545 -0.312673 11 1 0 -1.758808 -2.636346 0.718046 12 1 0 -1.188258 -1.193836 1.730613 13 1 0 0.530577 -1.615243 0.180249 14 1 0 -0.630736 -1.456175 -1.260962 15 1 0 0.760819 0.849649 0.278451 16 1 0 -0.296162 0.996868 -1.242951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382174 0.000000 3 C 2.422831 1.396031 0.000000 4 C 2.823530 2.413181 1.378301 0.000000 5 C 2.900819 3.018469 2.681281 2.110923 0.000000 6 C 2.119790 2.704800 3.039550 2.882903 1.378723 7 H 1.098975 2.150099 3.407669 3.912134 3.687462 8 H 1.101137 2.171883 2.770401 2.676181 2.948451 9 H 2.151762 1.102094 2.148678 3.389065 3.854455 10 H 3.399441 2.151378 1.101269 2.150052 3.394594 11 H 3.912273 3.402666 2.150878 1.098297 2.567987 12 H 2.653596 2.746863 2.163135 1.100521 2.378099 13 H 3.605522 3.871194 3.375948 2.380247 1.099523 14 H 3.539764 3.256105 2.698100 2.394684 1.099084 15 H 2.398107 3.397584 3.854796 3.519003 2.148069 16 H 2.413465 2.797604 3.376792 3.602890 2.149550 6 7 8 9 10 6 C 0.000000 7 H 2.588705 0.000000 8 H 2.370471 1.851098 0.000000 9 H 3.428459 2.470983 3.115424 0.000000 10 H 3.891676 4.281832 3.855797 2.441880 0.000000 11 H 3.667180 4.993184 3.730185 4.277334 2.477676 12 H 2.885687 3.711519 2.086070 3.834230 3.110576 13 H 2.152928 4.424292 3.325880 4.811117 4.109838 14 H 2.149894 4.309329 3.805316 3.890564 3.060372 15 H 1.100039 2.645878 2.299504 4.167125 4.815024 16 H 1.100751 2.550751 3.046542 3.175567 4.047206 11 12 13 14 15 11 H 0.000000 12 H 1.852472 0.000000 13 H 2.563818 2.352787 0.000000 14 H 2.565507 3.054370 1.857698 0.000000 15 H 4.323647 3.175454 2.477568 3.102102 0.000000 16 H 4.380078 3.799619 3.087413 2.475819 1.858372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384560 -1.423055 0.502612 2 6 0 1.242991 -0.695648 -0.300120 3 6 0 1.247134 0.700275 -0.283228 4 6 0 0.384912 1.400312 0.533005 5 6 0 -1.434136 0.698470 -0.275995 6 6 0 -1.460814 -0.679182 -0.228660 7 1 0 0.280541 -2.506018 0.347315 8 1 0 0.102398 -1.075611 1.508678 9 1 0 1.815140 -1.208336 -1.090315 10 1 0 1.826737 1.233234 -1.053169 11 1 0 0.274213 2.486694 0.415636 12 1 0 0.093185 1.010408 1.519928 13 1 0 -1.991746 1.288327 0.465685 14 1 0 -1.228653 1.211028 -1.226283 15 1 0 -2.000423 -1.186362 0.584774 16 1 0 -1.359280 -1.260397 -1.157925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768368 3.8890502 2.4752881 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3781246164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000582 0.003393 -0.006832 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111929985621 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037796 -0.000166343 -0.000626104 2 6 -0.000892100 0.002062820 -0.000354880 3 6 -0.003359744 0.001717281 -0.001129976 4 6 0.003037047 -0.003073507 0.001726124 5 6 -0.001137148 -0.005452316 0.000680468 6 6 0.001881211 0.005790836 -0.000875904 7 1 0.000605683 -0.000068314 -0.000316134 8 1 -0.000407138 -0.000164507 -0.000345297 9 1 -0.000053382 0.000320771 0.000298910 10 1 -0.000401026 -0.000181148 -0.000103506 11 1 -0.000054546 -0.000574346 0.000083136 12 1 0.000490755 -0.000315791 0.000250220 13 1 0.000039111 -0.000391198 0.000719105 14 1 0.000999064 -0.000501786 -0.001295083 15 1 0.000446029 0.000561988 -0.000146873 16 1 -0.001231610 0.000435559 0.001435794 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790836 RMS 0.001593702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006491831 RMS 0.000860895 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05222 -0.00026 0.01370 0.01998 0.02239 Eigenvalues --- 0.02293 0.02427 0.03107 0.04075 0.04426 Eigenvalues --- 0.04502 0.04992 0.05133 0.06549 0.06638 Eigenvalues --- 0.06867 0.07063 0.07409 0.07620 0.07691 Eigenvalues --- 0.08534 0.09471 0.09771 0.12052 0.15717 Eigenvalues --- 0.15924 0.16371 0.18219 0.29835 0.31079 Eigenvalues --- 0.35488 0.36378 0.36421 0.36424 0.36494 Eigenvalues --- 0.36826 0.36905 0.37679 0.39543 0.40009 Eigenvalues --- 0.47934 0.600941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D59 1 0.40880 0.39340 0.28641 0.27540 0.17955 D50 D26 R14 D5 D44 1 -0.17002 -0.16809 -0.16416 0.15597 -0.15484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07362 -0.11121 -0.00148 -0.05222 2 R2 -0.32222 0.40880 -0.00109 -0.00026 3 R3 -0.00575 -0.00687 -0.00036 0.01370 4 R4 -0.00378 -0.00565 -0.00015 0.01998 5 R5 -0.03626 0.27540 0.00022 0.02239 6 R6 -0.03675 0.04045 0.00004 0.02293 7 R7 -0.01271 -0.00109 0.00019 0.02427 8 R8 0.07216 -0.08763 0.00001 0.03107 9 R9 -0.01235 0.00140 0.00058 0.04075 10 R10 -0.31433 0.39340 -0.00002 0.04426 11 R11 -0.00545 -0.00192 0.00022 0.04502 12 R12 -0.00432 -0.00696 0.00014 0.04992 13 R13 -0.02290 0.28641 0.00007 0.05133 14 R14 0.10279 -0.16416 -0.00038 0.06549 15 R15 -0.00563 -0.01107 0.00020 0.06638 16 R16 -0.00139 -0.00410 -0.00021 0.06867 17 R17 -0.00586 -0.01047 0.00014 0.07063 18 R18 -0.00032 -0.00214 0.00042 0.07409 19 R19 0.16324 0.02915 -0.00039 0.07620 20 R20 0.16101 0.08121 -0.00005 0.07691 21 A1 0.03701 -0.05146 0.00047 0.08534 22 A2 -0.03239 0.00712 0.00087 0.09471 23 A3 -0.02504 0.04913 -0.00029 0.09771 24 A4 0.03897 0.00371 -0.00007 0.12052 25 A5 0.02352 -0.00584 0.00044 0.15717 26 A6 0.13524 -0.10715 0.00100 0.15924 27 A7 -0.02038 0.01100 0.00076 0.16371 28 A8 0.01100 -0.02092 -0.00154 0.18219 29 A9 -0.00398 0.04606 0.00078 0.29835 30 A10 -0.00291 0.00111 0.00011 0.31079 31 A11 0.01312 -0.04578 0.00136 0.35488 32 A12 -0.00516 0.04643 -0.00007 0.36378 33 A13 0.01371 -0.04727 -0.00017 0.36421 34 A14 -0.00240 0.00473 0.00002 0.36424 35 A15 0.03721 -0.06935 0.00052 0.36494 36 A16 -0.03125 0.00156 -0.00005 0.36826 37 A17 -0.02110 0.04954 0.00019 0.36905 38 A18 0.05039 -0.03917 0.00295 0.37679 39 A19 0.02997 0.00688 -0.00234 0.39543 40 A20 0.13013 -0.09067 0.00065 0.40009 41 A21 -0.02383 0.01032 0.00647 0.47934 42 A22 0.00722 0.00919 0.00419 0.60094 43 A23 0.02389 0.00651 0.000001000.00000 44 A24 0.04017 -0.09305 0.000001000.00000 45 A25 0.14041 -0.03342 0.000001000.00000 46 A26 -0.03962 0.00708 0.000001000.00000 47 A27 -0.05941 0.04505 0.000001000.00000 48 A28 0.01724 -0.00434 0.000001000.00000 49 A29 0.01232 0.00048 0.000001000.00000 50 A30 0.04863 -0.09721 0.000001000.00000 51 A31 0.13725 -0.04786 0.000001000.00000 52 A32 -0.03983 0.01416 0.000001000.00000 53 A33 -0.05433 0.05369 0.000001000.00000 54 A34 0.00838 -0.00574 0.000001000.00000 55 A35 -0.14157 0.06687 0.000001000.00000 56 A36 -0.10580 0.05417 0.000001000.00000 57 A37 -0.13944 0.07869 0.000001000.00000 58 A38 -0.10363 0.07161 0.000001000.00000 59 D1 -0.04504 0.00600 0.000001000.00000 60 D2 -0.08644 0.00199 0.000001000.00000 61 D3 -0.00413 -0.03254 0.000001000.00000 62 D4 -0.04553 -0.03655 0.000001000.00000 63 D5 -0.22431 0.15597 0.000001000.00000 64 D6 -0.26571 0.15196 0.000001000.00000 65 D7 -0.04062 -0.01023 0.000001000.00000 66 D8 -0.08202 -0.01424 0.000001000.00000 67 D9 0.00888 0.05565 0.000001000.00000 68 D10 0.02796 0.08296 0.000001000.00000 69 D11 0.01476 0.09304 0.000001000.00000 70 D12 0.02239 0.06877 0.000001000.00000 71 D13 0.04147 0.09607 0.000001000.00000 72 D14 0.02827 0.10616 0.000001000.00000 73 D15 0.00979 0.08299 0.000001000.00000 74 D16 0.02887 0.11029 0.000001000.00000 75 D17 0.01567 0.12038 0.000001000.00000 76 D18 -0.00314 0.10557 0.000001000.00000 77 D19 0.03407 0.09795 0.000001000.00000 78 D20 0.00110 0.00896 0.000001000.00000 79 D21 -0.03775 -0.01605 0.000001000.00000 80 D22 0.04033 0.01750 0.000001000.00000 81 D23 0.00148 -0.00750 0.000001000.00000 82 D24 0.05292 -0.02753 0.000001000.00000 83 D25 0.00300 0.00948 0.000001000.00000 84 D26 0.22593 -0.16809 0.000001000.00000 85 D27 0.04484 -0.00314 0.000001000.00000 86 D28 0.09392 -0.00740 0.000001000.00000 87 D29 0.04399 0.02962 0.000001000.00000 88 D30 0.26693 -0.14796 0.000001000.00000 89 D31 0.08583 0.01699 0.000001000.00000 90 D32 -0.03934 0.01280 0.000001000.00000 91 D33 -0.06002 -0.01728 0.000001000.00000 92 D34 -0.04107 -0.02344 0.000001000.00000 93 D35 -0.05080 -0.00700 0.000001000.00000 94 D36 -0.07147 -0.03709 0.000001000.00000 95 D37 -0.05252 -0.04324 0.000001000.00000 96 D38 -0.04301 -0.01626 0.000001000.00000 97 D39 -0.06368 -0.04634 0.000001000.00000 98 D40 -0.04473 -0.05250 0.000001000.00000 99 D41 -0.02126 -0.04871 0.000001000.00000 100 D42 -0.05909 -0.04373 0.000001000.00000 101 D43 0.01396 -0.04001 0.000001000.00000 102 D44 0.06316 -0.15484 0.000001000.00000 103 D45 -0.13971 -0.00785 0.000001000.00000 104 D46 -0.03317 0.06901 0.000001000.00000 105 D47 0.01603 -0.04582 0.000001000.00000 106 D48 -0.18684 0.10117 0.000001000.00000 107 D49 0.17694 -0.05519 0.000001000.00000 108 D50 0.22615 -0.17002 0.000001000.00000 109 D51 0.02328 -0.02303 0.000001000.00000 110 D52 -0.10157 0.00153 0.000001000.00000 111 D53 -0.13091 -0.02035 0.000001000.00000 112 D54 0.11125 -0.11887 0.000001000.00000 113 D55 0.08192 -0.14075 0.000001000.00000 114 D56 0.08687 -0.01462 0.000001000.00000 115 D57 0.10670 0.03463 0.000001000.00000 116 D58 -0.11883 0.13030 0.000001000.00000 117 D59 -0.09899 0.17955 0.000001000.00000 RFO step: Lambda0=4.195842925D-05 Lambda=-1.33955949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08490294 RMS(Int)= 0.00632157 Iteration 2 RMS(Cart)= 0.00574633 RMS(Int)= 0.00271739 Iteration 3 RMS(Cart)= 0.00001921 RMS(Int)= 0.00271730 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00271730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 0.00067 0.00000 -0.02108 -0.01984 2.59209 R2 4.00582 0.00038 0.00000 0.06279 0.06094 4.06676 R3 2.07676 0.00007 0.00000 -0.00171 -0.00171 2.07506 R4 2.08085 0.00004 0.00000 -0.00291 -0.00131 2.07954 R5 4.56079 -0.00044 0.00000 0.06217 0.06528 4.62607 R6 2.63812 0.00226 0.00000 0.01887 0.02075 2.65886 R7 2.08266 0.00003 0.00000 -0.00106 -0.00106 2.08160 R8 2.60461 0.00538 0.00000 0.02348 0.02425 2.62886 R9 2.08110 0.00042 0.00000 0.00436 0.00436 2.08545 R10 3.98907 -0.00006 0.00000 0.11642 0.11176 4.10082 R11 2.07548 0.00056 0.00000 0.00441 0.00441 2.07989 R12 2.07968 0.00012 0.00000 0.00034 0.00570 2.08539 R13 4.52530 0.00074 0.00000 0.04873 0.05326 4.57856 R14 2.60541 0.00649 0.00000 0.01809 0.01618 2.62159 R15 2.07780 0.00063 0.00000 0.00292 0.00292 2.08072 R16 2.07697 0.00026 0.00000 0.00187 0.00637 2.08334 R17 2.07877 0.00046 0.00000 0.00161 0.00161 2.08038 R18 2.08012 0.00015 0.00000 -0.00233 -0.00153 2.07859 R19 5.75713 -0.00056 0.00000 0.04566 0.04407 5.80120 R20 5.77192 0.00023 0.00000 -0.07177 -0.07706 5.69486 A1 1.72707 0.00089 0.00000 0.00328 -0.00075 1.72632 A2 2.08901 -0.00011 0.00000 0.00827 0.00925 2.09826 A3 2.12201 -0.00010 0.00000 -0.00364 -0.00318 2.11883 A4 1.58449 0.00077 0.00000 -0.05191 -0.05298 1.53151 A5 1.78714 -0.00048 0.00000 -0.01831 -0.01733 1.76980 A6 1.55218 -0.00021 0.00000 -0.01928 -0.01774 1.53445 A7 1.99961 0.00011 0.00000 0.00855 0.00715 2.00676 A8 1.47143 -0.00050 0.00000 0.03418 0.03664 1.50807 A9 2.11888 -0.00004 0.00000 0.00339 0.00240 2.12128 A10 2.08750 -0.00024 0.00000 -0.00231 -0.00196 2.08554 A11 2.06269 0.00028 0.00000 0.00167 0.00185 2.06454 A12 2.10967 0.00007 0.00000 0.02604 0.02469 2.13436 A13 2.06805 -0.00004 0.00000 -0.01698 -0.01689 2.05117 A14 2.09148 -0.00004 0.00000 -0.00626 -0.00550 2.08598 A15 1.71454 0.00015 0.00000 0.03079 0.02463 1.73917 A16 2.09689 0.00033 0.00000 -0.00032 0.00119 2.09808 A17 2.11409 -0.00015 0.00000 0.01288 0.01377 2.12786 A18 1.51707 0.00035 0.00000 0.11696 0.11379 1.63086 A19 1.77324 0.00009 0.00000 0.00447 0.00444 1.77768 A20 1.56826 -0.00034 0.00000 -0.06132 -0.05707 1.51119 A21 2.00376 -0.00016 0.00000 -0.00337 -0.00534 1.99842 A22 1.50251 0.00007 0.00000 -0.06731 -0.06219 1.44031 A23 1.91319 -0.00021 0.00000 0.02114 0.01502 1.92820 A24 1.57093 -0.00022 0.00000 -0.00888 -0.00928 1.56165 A25 1.58600 0.00037 0.00000 -0.03036 -0.02655 1.55945 A26 2.09795 0.00038 0.00000 -0.00645 -0.00563 2.09233 A27 2.09358 -0.00028 0.00000 0.01901 0.02099 2.11457 A28 2.01292 -0.00007 0.00000 -0.00640 -0.00827 2.00465 A29 1.92372 -0.00011 0.00000 -0.01019 -0.01600 1.90772 A30 1.58094 0.00023 0.00000 -0.04502 -0.04411 1.53684 A31 1.59644 -0.00046 0.00000 0.00405 0.00639 1.60283 A32 2.08930 -0.00001 0.00000 0.01011 0.00978 2.09908 A33 2.09075 0.00041 0.00000 0.01314 0.01495 2.10570 A34 2.01093 -0.00026 0.00000 -0.00086 -0.00272 2.00821 A35 1.07882 -0.00034 0.00000 0.03522 0.03096 1.10978 A36 0.75670 -0.00040 0.00000 0.03228 0.03782 0.79452 A37 1.07173 0.00037 0.00000 0.00356 0.00129 1.07302 A38 0.75729 0.00030 0.00000 -0.01413 -0.01219 0.74510 D1 1.04217 -0.00013 0.00000 0.00951 0.00788 1.05005 D2 -1.91640 -0.00017 0.00000 -0.00832 -0.00765 -1.92406 D3 2.95987 -0.00016 0.00000 -0.00738 -0.01021 2.94965 D4 0.00130 -0.00020 0.00000 -0.02521 -0.02574 -0.02445 D5 -0.60345 -0.00041 0.00000 0.03117 0.03007 -0.57338 D6 2.72117 -0.00045 0.00000 0.01333 0.01454 2.73570 D7 1.49567 -0.00003 0.00000 -0.01668 -0.02117 1.47450 D8 -1.46290 -0.00008 0.00000 -0.03451 -0.03670 -1.49960 D9 -0.85020 -0.00019 0.00000 -0.14585 -0.14613 -0.99633 D10 -2.98183 -0.00025 0.00000 -0.13455 -0.13506 -3.11688 D11 1.28996 0.00001 0.00000 -0.13230 -0.13118 1.15878 D12 -3.00100 -0.00024 0.00000 -0.14987 -0.15012 3.13206 D13 1.15055 -0.00030 0.00000 -0.13857 -0.13905 1.01150 D14 -0.86085 -0.00003 0.00000 -0.13631 -0.13517 -0.99602 D15 1.27607 -0.00027 0.00000 -0.15265 -0.15238 1.12369 D16 -0.85556 -0.00033 0.00000 -0.14135 -0.14130 -0.99687 D17 -2.86696 -0.00006 0.00000 -0.13910 -0.13743 -3.00439 D18 -1.89089 -0.00038 0.00000 -0.11882 -0.11707 -2.00796 D19 2.30198 -0.00021 0.00000 -0.13129 -0.12947 2.17250 D20 -0.00698 -0.00020 0.00000 0.02181 0.02239 0.01540 D21 -2.96935 -0.00011 0.00000 0.00478 0.00775 -2.96161 D22 2.95410 -0.00021 0.00000 0.03899 0.03735 2.99145 D23 -0.00826 -0.00012 0.00000 0.02195 0.02271 0.01444 D24 -1.06284 0.00029 0.00000 0.04652 0.04695 -1.01589 D25 -2.95828 -0.00003 0.00000 0.02087 0.02460 -2.93369 D26 0.59247 -0.00005 0.00000 -0.00455 -0.00287 0.58960 D27 -1.49796 0.00022 0.00000 0.01170 0.01899 -1.47897 D28 1.89714 0.00020 0.00000 0.06276 0.06080 1.95795 D29 0.00170 -0.00012 0.00000 0.03711 0.03845 0.04015 D30 -2.73073 -0.00014 0.00000 0.01168 0.01098 -2.71975 D31 1.46202 0.00013 0.00000 0.02793 0.03284 1.49486 D32 0.97498 -0.00068 0.00000 -0.19583 -0.19474 0.78024 D33 3.10925 -0.00041 0.00000 -0.20181 -0.20148 2.90777 D34 -1.16096 -0.00048 0.00000 -0.20858 -0.20964 -1.37060 D35 3.12536 -0.00025 0.00000 -0.18433 -0.18331 2.94205 D36 -1.02356 0.00002 0.00000 -0.19031 -0.19005 -1.21361 D37 0.98942 -0.00005 0.00000 -0.19709 -0.19821 0.79120 D38 -1.14499 -0.00048 0.00000 -0.20121 -0.20074 -1.34573 D39 0.98928 -0.00021 0.00000 -0.20719 -0.20748 0.78181 D40 3.00226 -0.00028 0.00000 -0.21397 -0.21564 2.78662 D41 2.00062 -0.00037 0.00000 -0.17423 -0.17582 1.82480 D42 -2.17922 -0.00008 0.00000 -0.18064 -0.18417 -2.36339 D43 -0.06960 -0.00034 0.00000 0.18771 0.18643 0.11683 D44 1.72570 -0.00014 0.00000 0.12936 0.12543 1.85113 D45 -1.88520 0.00011 0.00000 0.18266 0.18166 -1.70354 D46 -1.84956 -0.00012 0.00000 0.18782 0.19085 -1.65871 D47 -0.05427 0.00009 0.00000 0.12948 0.12985 0.07559 D48 2.61803 0.00034 0.00000 0.18278 0.18608 2.80410 D49 1.72713 -0.00017 0.00000 0.17323 0.17372 1.90085 D50 -2.76076 0.00004 0.00000 0.11489 0.11273 -2.64803 D51 -0.08846 0.00029 0.00000 0.16819 0.16895 0.08048 D52 -1.97828 0.00009 0.00000 -0.01082 -0.00619 -1.98447 D53 -2.05123 -0.00009 0.00000 -0.12073 -0.11225 -2.16348 D54 1.57814 -0.00007 0.00000 -0.02432 -0.02269 1.55546 D55 1.50519 -0.00025 0.00000 -0.13424 -0.12874 1.37644 D56 1.99665 -0.00031 0.00000 -0.00572 -0.01057 1.98607 D57 2.13980 -0.00038 0.00000 -0.07613 -0.08140 2.05840 D58 -1.59410 -0.00002 0.00000 0.04791 0.04582 -1.54828 D59 -1.45095 -0.00008 0.00000 -0.02249 -0.02501 -1.47595 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.347152 0.001800 NO RMS Displacement 0.084312 0.001200 NO Predicted change in Energy=-1.319704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530218 1.267445 0.828223 2 6 0 -2.631924 0.654923 0.287346 3 6 0 -2.762814 -0.745920 0.273819 4 6 0 -1.799195 -1.587644 0.819885 5 6 0 -0.076724 -0.975360 -0.349465 6 6 0 -0.016236 0.407853 -0.436778 7 1 0 -1.361324 2.340888 0.670244 8 1 0 -0.999004 0.835274 1.689627 9 1 0 -3.357522 1.252606 -0.286814 10 1 0 -3.582868 -1.175711 -0.326737 11 1 0 -1.833241 -2.669916 0.622608 12 1 0 -1.212963 -1.303011 1.710456 13 1 0 0.579034 -1.509720 0.355372 14 1 0 -0.447031 -1.584311 -1.190569 15 1 0 0.733266 0.968214 0.143054 16 1 0 -0.407872 0.931501 -1.321249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371673 0.000000 3 C 2.424932 1.407010 0.000000 4 C 2.867743 2.450743 1.391133 0.000000 5 C 2.920577 3.097160 2.766984 2.170063 0.000000 6 C 2.152038 2.725293 3.062650 2.956374 1.387285 7 H 1.098072 2.145579 3.413166 3.955690 3.699662 8 H 1.100444 2.159941 2.759658 2.695790 2.878695 9 H 2.140694 1.101534 2.159188 3.423476 3.966282 10 H 3.393570 2.152351 1.103574 2.160074 3.511937 11 H 3.954353 3.435819 2.165068 1.100632 2.627126 12 H 2.736098 2.805744 2.185479 1.103540 2.375219 13 H 3.519258 3.873056 3.428992 2.424421 1.101069 14 H 3.658050 3.460082 2.865342 2.422867 1.102454 15 H 2.383769 3.382821 3.895886 3.661129 2.162438 16 H 2.448010 2.758711 3.302080 3.586966 2.165674 6 7 8 9 10 6 C 0.000000 7 H 2.602188 0.000000 8 H 2.381201 1.853993 0.000000 9 H 3.449680 2.466804 3.105333 0.000000 10 H 3.903927 4.277346 3.845274 2.439077 0.000000 11 H 3.727796 5.033202 3.757770 4.305422 2.488995 12 H 2.994966 3.792367 2.149063 3.888368 3.127749 13 H 2.158456 4.323345 3.125609 4.851734 4.230634 14 H 2.173132 4.439115 3.801919 4.163632 3.278206 15 H 1.100892 2.559193 2.326009 4.123132 4.842120 16 H 1.099944 2.619444 3.069865 3.142229 3.938274 11 12 13 14 15 11 H 0.000000 12 H 1.853804 0.000000 13 H 2.690082 2.256155 0.000000 14 H 2.527395 3.013591 1.856962 0.000000 15 H 4.478049 3.376836 2.491791 3.112400 0.000000 16 H 4.333643 3.851293 3.121635 2.519508 1.856806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410438 -1.408473 0.532864 2 6 0 1.270435 -0.702065 -0.268933 3 6 0 1.257107 0.704465 -0.303160 4 6 0 0.390362 1.458732 0.481113 5 6 0 -1.507979 0.665110 -0.208553 6 6 0 -1.454727 -0.718771 -0.289778 7 1 0 0.311244 -2.495600 0.414216 8 1 0 0.080415 -1.015210 1.506212 9 1 0 1.877504 -1.236727 -1.016584 10 1 0 1.848660 1.201031 -1.091426 11 1 0 0.267345 2.535915 0.291551 12 1 0 0.084398 1.133791 1.490371 13 1 0 -2.008041 1.145579 0.646691 14 1 0 -1.428198 1.292938 -1.111255 15 1 0 -1.971172 -1.338863 0.459044 16 1 0 -1.255969 -1.216837 -1.250144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3118764 3.7777656 2.3975262 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5594621421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.005212 -0.001488 -0.009130 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111960402777 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003910000 0.003068194 0.005613031 2 6 0.000285457 -0.004953764 0.000525557 3 6 0.012886740 -0.011644847 0.007471785 4 6 -0.017852769 0.012428768 -0.003187418 5 6 0.006568581 0.016532822 -0.005973087 6 6 0.005222065 -0.019580566 -0.003341073 7 1 0.000448541 0.000482981 0.000049561 8 1 0.001247285 -0.000502010 -0.000958992 9 1 -0.000255511 -0.000761458 -0.001214650 10 1 0.001821100 -0.000163057 0.000204069 11 1 -0.000388013 0.002238066 -0.000242862 12 1 -0.001335526 0.001011974 -0.003335221 13 1 -0.000853929 0.000754612 -0.000497986 14 1 -0.001695033 0.002887097 0.002901602 15 1 -0.001570184 -0.000672214 0.000755306 16 1 -0.000618803 -0.001126598 0.001230379 ------------------------------------------------------------------- Cartesian Forces: Max 0.019580566 RMS 0.006040826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022677139 RMS 0.002982346 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05756 0.00162 0.01295 0.02201 0.02293 Eigenvalues --- 0.02404 0.02621 0.03069 0.03988 0.04369 Eigenvalues --- 0.04602 0.04905 0.05202 0.06502 0.06579 Eigenvalues --- 0.06964 0.07117 0.07509 0.07619 0.07712 Eigenvalues --- 0.08499 0.09512 0.09818 0.12106 0.15800 Eigenvalues --- 0.15956 0.16348 0.18431 0.30407 0.31445 Eigenvalues --- 0.35592 0.36378 0.36422 0.36428 0.36496 Eigenvalues --- 0.36828 0.36905 0.38526 0.39762 0.41103 Eigenvalues --- 0.47981 0.600531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D5 1 0.44702 0.43882 0.28856 0.24141 0.16577 D48 D26 D59 D6 D30 1 0.16521 -0.16279 0.15858 0.15806 -0.14817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07193 -0.06237 0.01064 -0.05756 2 R2 -0.32369 0.44702 -0.00081 0.00162 3 R3 -0.00495 0.00138 0.00017 0.01295 4 R4 -0.00461 -0.00322 -0.00040 0.02201 5 R5 -0.04231 0.24141 -0.00010 0.02293 6 R6 -0.04040 0.06979 -0.00034 0.02404 7 R7 -0.01180 0.00417 -0.00076 0.02621 8 R8 0.06681 -0.13735 -0.00013 0.03069 9 R9 -0.01265 -0.00032 -0.00022 0.03988 10 R10 -0.32899 0.43882 0.00014 0.04369 11 R11 -0.00602 -0.00637 0.00106 0.04602 12 R12 -0.00692 -0.00669 -0.00073 0.04905 13 R13 -0.02821 0.28856 -0.00024 0.05202 14 R14 0.09647 -0.13223 0.00020 0.06502 15 R15 -0.00586 -0.00706 0.00034 0.06579 16 R16 -0.00161 0.00199 -0.00022 0.06964 17 R17 -0.00578 -0.00768 -0.00037 0.07117 18 R18 -0.00101 -0.00663 -0.00044 0.07509 19 R19 0.16225 -0.00510 0.00030 0.07619 20 R20 0.18704 0.03504 -0.00020 0.07712 21 A1 0.03530 -0.04088 -0.00122 0.08499 22 A2 -0.03052 0.02321 -0.00030 0.09512 23 A3 -0.02175 0.03833 -0.00024 0.09818 24 A4 0.04979 -0.00305 0.00002 0.12106 25 A5 0.02453 -0.02082 -0.00180 0.15800 26 A6 0.13732 -0.12208 -0.00004 0.15956 27 A7 -0.01861 0.00516 0.00052 0.16348 28 A8 -0.00005 -0.02373 -0.00362 0.18431 29 A9 -0.00846 0.04527 -0.00364 0.30407 30 A10 -0.00079 0.00614 -0.00124 0.31445 31 A11 0.01419 -0.04962 -0.00280 0.35592 32 A12 -0.00816 0.04755 -0.00001 0.36378 33 A13 0.01516 -0.03768 0.00029 0.36422 34 A14 -0.00217 -0.00730 -0.00035 0.36428 35 A15 0.02938 -0.04166 -0.00089 0.36496 36 A16 -0.03255 -0.00223 0.00013 0.36828 37 A17 -0.01962 0.04700 -0.00048 0.36905 38 A18 0.02153 -0.01245 -0.00729 0.38526 39 A19 0.02837 0.00272 0.00670 0.39762 40 A20 0.13807 -0.10965 -0.01337 0.41103 41 A21 -0.01762 0.01036 -0.02244 0.47981 42 A22 0.02243 0.00788 -0.01006 0.60053 43 A23 0.01818 0.00964 0.000001000.00000 44 A24 0.04218 -0.07742 0.000001000.00000 45 A25 0.14228 -0.05525 0.000001000.00000 46 A26 -0.03882 0.01736 0.000001000.00000 47 A27 -0.06186 0.03687 0.000001000.00000 48 A28 0.02375 -0.00784 0.000001000.00000 49 A29 0.01622 -0.01002 0.000001000.00000 50 A30 0.05035 -0.07948 0.000001000.00000 51 A31 0.13545 -0.08478 0.000001000.00000 52 A32 -0.03652 0.02721 0.000001000.00000 53 A33 -0.05622 0.05146 0.000001000.00000 54 A34 0.01614 -0.01299 0.000001000.00000 55 A35 -0.14586 0.08729 0.000001000.00000 56 A36 -0.11076 0.07702 0.000001000.00000 57 A37 -0.13763 0.11125 0.000001000.00000 58 A38 -0.10223 0.09215 0.000001000.00000 59 D1 -0.04306 0.00282 0.000001000.00000 60 D2 -0.07914 -0.00489 0.000001000.00000 61 D3 -0.00081 -0.04133 0.000001000.00000 62 D4 -0.03689 -0.04904 0.000001000.00000 63 D5 -0.22377 0.16577 0.000001000.00000 64 D6 -0.25985 0.15806 0.000001000.00000 65 D7 -0.03299 -0.00976 0.000001000.00000 66 D8 -0.06907 -0.01747 0.000001000.00000 67 D9 0.04291 0.04036 0.000001000.00000 68 D10 0.05966 0.04389 0.000001000.00000 69 D11 0.04557 0.05652 0.000001000.00000 70 D12 0.05548 0.03635 0.000001000.00000 71 D13 0.07223 0.03987 0.000001000.00000 72 D14 0.05815 0.05251 0.000001000.00000 73 D15 0.04493 0.05731 0.000001000.00000 74 D16 0.06168 0.06083 0.000001000.00000 75 D17 0.04759 0.07347 0.000001000.00000 76 D18 0.02659 0.06683 0.000001000.00000 77 D19 0.06205 0.04125 0.000001000.00000 78 D20 -0.00279 0.00748 0.000001000.00000 79 D21 -0.03646 -0.00942 0.000001000.00000 80 D22 0.03151 0.02014 0.000001000.00000 81 D23 -0.00215 0.00324 0.000001000.00000 82 D24 0.04117 -0.01471 0.000001000.00000 83 D25 -0.00074 0.01119 0.000001000.00000 84 D26 0.22070 -0.16279 0.000001000.00000 85 D27 0.03792 0.01311 0.000001000.00000 86 D28 0.07704 -0.00010 0.000001000.00000 87 D29 0.03513 0.02580 0.000001000.00000 88 D30 0.25657 -0.14817 0.000001000.00000 89 D31 0.07379 0.02772 0.000001000.00000 90 D32 0.00787 -0.01983 0.000001000.00000 91 D33 -0.01211 -0.03237 0.000001000.00000 92 D34 0.00876 -0.03807 0.000001000.00000 93 D35 -0.00666 -0.03657 0.000001000.00000 94 D36 -0.02664 -0.04911 0.000001000.00000 95 D37 -0.00577 -0.05481 0.000001000.00000 96 D38 0.00424 -0.04819 0.000001000.00000 97 D39 -0.01574 -0.06074 0.000001000.00000 98 D40 0.00513 -0.06643 0.000001000.00000 99 D41 0.02110 -0.05414 0.000001000.00000 100 D42 -0.01439 -0.05498 0.000001000.00000 101 D43 -0.02263 -0.00537 0.000001000.00000 102 D44 0.03399 -0.09837 0.000001000.00000 103 D45 -0.17726 0.08297 0.000001000.00000 104 D46 -0.06831 0.07687 0.000001000.00000 105 D47 -0.01169 -0.01613 0.000001000.00000 106 D48 -0.22294 0.16521 0.000001000.00000 107 D49 0.13993 -0.05022 0.000001000.00000 108 D50 0.19655 -0.14322 0.000001000.00000 109 D51 -0.01470 0.03812 0.000001000.00000 110 D52 -0.09931 0.01535 0.000001000.00000 111 D53 -0.11143 -0.00052 0.000001000.00000 112 D54 0.11201 -0.11080 0.000001000.00000 113 D55 0.09989 -0.12667 0.000001000.00000 114 D56 0.09243 -0.05287 0.000001000.00000 115 D57 0.12361 -0.02193 0.000001000.00000 116 D58 -0.11920 0.12763 0.000001000.00000 117 D59 -0.08803 0.15858 0.000001000.00000 RFO step: Lambda0=1.903280920D-03 Lambda=-2.32432202D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02274343 RMS(Int)= 0.00041596 Iteration 2 RMS(Cart)= 0.00034504 RMS(Int)= 0.00021655 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59209 0.00048 0.00000 0.01926 0.01929 2.61138 R2 4.06676 0.00261 0.00000 -0.07056 -0.07060 3.99616 R3 2.07506 0.00053 0.00000 0.00137 0.00137 2.07643 R4 2.07954 -0.00010 0.00000 0.00108 0.00116 2.08070 R5 4.62607 0.00177 0.00000 -0.04608 -0.04584 4.58023 R6 2.65886 -0.00440 0.00000 -0.01856 -0.01846 2.64040 R7 2.08160 0.00039 0.00000 0.00027 0.00027 2.08186 R8 2.62886 -0.02268 0.00000 -0.02091 -0.02084 2.60802 R9 2.08545 -0.00140 0.00000 -0.00338 -0.00338 2.08207 R10 4.10082 0.00439 0.00000 -0.07921 -0.07946 4.02136 R11 2.07989 -0.00215 0.00000 -0.00361 -0.00361 2.07629 R12 2.08539 -0.00179 0.00000 -0.00584 -0.00525 2.08014 R13 4.57856 0.00094 0.00000 -0.05906 -0.05869 4.51986 R14 2.62159 -0.01973 0.00000 -0.01124 -0.01134 2.61025 R15 2.08072 -0.00119 0.00000 -0.00163 -0.00163 2.07909 R16 2.08334 -0.00204 0.00000 -0.00628 -0.00578 2.07756 R17 2.08038 -0.00101 0.00000 -0.00088 -0.00088 2.07951 R18 2.07859 -0.00223 0.00000 -0.00081 -0.00085 2.07774 R19 5.80120 0.00027 0.00000 -0.00613 -0.00624 5.79497 R20 5.69486 -0.00150 0.00000 0.00648 0.00586 5.70072 A1 1.72632 -0.00154 0.00000 0.00285 0.00272 1.72904 A2 2.09826 0.00100 0.00000 -0.00278 -0.00280 2.09545 A3 2.11883 -0.00024 0.00000 -0.00398 -0.00419 2.11464 A4 1.53151 -0.00093 0.00000 0.00684 0.00681 1.53832 A5 1.76980 -0.00002 0.00000 0.00627 0.00634 1.77615 A6 1.53445 -0.00015 0.00000 0.02072 0.02079 1.55524 A7 2.00676 -0.00015 0.00000 -0.00400 -0.00425 2.00251 A8 1.50807 0.00044 0.00000 -0.00248 -0.00244 1.50562 A9 2.12128 -0.00105 0.00000 -0.00656 -0.00665 2.11463 A10 2.08554 0.00146 0.00000 0.00354 0.00355 2.08909 A11 2.06454 -0.00044 0.00000 0.00149 0.00150 2.06603 A12 2.13436 0.00024 0.00000 -0.01604 -0.01608 2.11828 A13 2.05117 0.00070 0.00000 0.01339 0.01335 2.06452 A14 2.08598 -0.00095 0.00000 0.00138 0.00139 2.08738 A15 1.73917 0.00140 0.00000 0.00623 0.00597 1.74514 A16 2.09808 -0.00161 0.00000 -0.00635 -0.00635 2.09172 A17 2.12786 0.00066 0.00000 -0.00889 -0.00913 2.11873 A18 1.63086 0.00070 0.00000 -0.02155 -0.02191 1.60895 A19 1.77768 -0.00065 0.00000 -0.00336 -0.00347 1.77421 A20 1.51119 -0.00036 0.00000 0.02732 0.02782 1.53901 A21 1.99842 0.00087 0.00000 0.00451 0.00424 2.00265 A22 1.44031 -0.00013 0.00000 0.01011 0.01050 1.45081 A23 1.92820 0.00023 0.00000 -0.00324 -0.00345 1.92475 A24 1.56165 0.00048 0.00000 0.01976 0.01962 1.58127 A25 1.55945 -0.00110 0.00000 0.00765 0.00785 1.56730 A26 2.09233 -0.00092 0.00000 -0.00156 -0.00157 2.09076 A27 2.11457 0.00074 0.00000 -0.01222 -0.01213 2.10244 A28 2.00465 0.00035 0.00000 0.00503 0.00469 2.00934 A29 1.90772 -0.00056 0.00000 0.00411 0.00391 1.91164 A30 1.53684 -0.00069 0.00000 0.02311 0.02311 1.55995 A31 1.60283 0.00028 0.00000 0.00950 0.00966 1.61249 A32 2.09908 0.00041 0.00000 -0.00441 -0.00462 2.09446 A33 2.10570 -0.00041 0.00000 -0.01302 -0.01308 2.09262 A34 2.00821 0.00042 0.00000 0.00369 0.00329 2.01150 A35 1.10978 0.00172 0.00000 -0.01274 -0.01309 1.09669 A36 0.79452 0.00160 0.00000 -0.01558 -0.01501 0.77950 A37 1.07302 0.00046 0.00000 -0.01416 -0.01431 1.05871 A38 0.74510 0.00035 0.00000 -0.00979 -0.00978 0.73532 D1 1.05005 0.00034 0.00000 -0.00094 -0.00105 1.04899 D2 -1.92406 0.00061 0.00000 0.00968 0.00967 -1.91438 D3 2.94965 -0.00035 0.00000 0.00756 0.00743 2.95709 D4 -0.02445 -0.00009 0.00000 0.01818 0.01816 -0.00629 D5 -0.57338 0.00152 0.00000 -0.02653 -0.02658 -0.59996 D6 2.73570 0.00179 0.00000 -0.01592 -0.01585 2.71985 D7 1.47450 -0.00023 0.00000 0.00615 0.00602 1.48052 D8 -1.49960 0.00004 0.00000 0.01676 0.01674 -1.48285 D9 -0.99633 0.00088 0.00000 0.02421 0.02425 -0.97207 D10 -3.11688 0.00081 0.00000 0.01921 0.01923 -3.09766 D11 1.15878 0.00041 0.00000 0.01528 0.01530 1.17409 D12 3.13206 0.00035 0.00000 0.02418 0.02424 -3.12689 D13 1.01150 0.00028 0.00000 0.01918 0.01922 1.03072 D14 -0.99602 -0.00012 0.00000 0.01525 0.01529 -0.98073 D15 1.12369 0.00054 0.00000 0.02367 0.02371 1.14740 D16 -0.99687 0.00047 0.00000 0.01867 0.01868 -0.97818 D17 -3.00439 0.00007 0.00000 0.01474 0.01476 -2.98963 D18 -2.00796 0.00098 0.00000 0.01276 0.01278 -1.99518 D19 2.17250 -0.00008 0.00000 0.01600 0.01606 2.18856 D20 0.01540 0.00028 0.00000 -0.00397 -0.00396 0.01145 D21 -2.96161 0.00046 0.00000 0.00464 0.00484 -2.95677 D22 2.99145 0.00019 0.00000 -0.01426 -0.01434 2.97711 D23 0.01444 0.00037 0.00000 -0.00565 -0.00555 0.00889 D24 -1.01589 -0.00061 0.00000 -0.01106 -0.01119 -1.02708 D25 -2.93369 -0.00014 0.00000 -0.00872 -0.00851 -2.94220 D26 0.58960 -0.00004 0.00000 0.02376 0.02385 0.61346 D27 -1.47897 0.00013 0.00000 -0.00945 -0.00889 -1.48787 D28 1.95795 -0.00064 0.00000 -0.01880 -0.01904 1.93891 D29 0.04015 -0.00017 0.00000 -0.01646 -0.01636 0.02379 D30 -2.71975 -0.00007 0.00000 0.01603 0.01601 -2.70374 D31 1.49486 0.00010 0.00000 -0.01719 -0.01674 1.47813 D32 0.78024 0.00196 0.00000 0.04794 0.04813 0.82837 D33 2.90777 0.00122 0.00000 0.05410 0.05422 2.96199 D34 -1.37060 0.00159 0.00000 0.05868 0.05873 -1.31187 D35 2.94205 0.00051 0.00000 0.04222 0.04225 2.98430 D36 -1.21361 -0.00023 0.00000 0.04838 0.04834 -1.16526 D37 0.79120 0.00013 0.00000 0.05296 0.05286 0.84406 D38 -1.34573 0.00131 0.00000 0.05229 0.05222 -1.29351 D39 0.78181 0.00057 0.00000 0.05845 0.05830 0.84011 D40 2.78662 0.00093 0.00000 0.06303 0.06282 2.84944 D41 1.82480 0.00199 0.00000 0.05494 0.05478 1.87958 D42 -2.36339 0.00028 0.00000 0.05098 0.05077 -2.31261 D43 0.11683 0.00126 0.00000 -0.03300 -0.03307 0.08376 D44 1.85113 0.00023 0.00000 -0.00360 -0.00387 1.84726 D45 -1.70354 0.00151 0.00000 -0.04128 -0.04130 -1.74484 D46 -1.65871 0.00097 0.00000 -0.05490 -0.05466 -1.71338 D47 0.07559 -0.00007 0.00000 -0.02550 -0.02546 0.05013 D48 2.80410 0.00122 0.00000 -0.06318 -0.06289 2.74122 D49 1.90085 0.00039 0.00000 -0.03178 -0.03166 1.86919 D50 -2.64803 -0.00064 0.00000 -0.00238 -0.00246 -2.65049 D51 0.08048 0.00064 0.00000 -0.04006 -0.03989 0.04060 D52 -1.98447 0.00026 0.00000 0.00196 0.00210 -1.98237 D53 -2.16348 0.00111 0.00000 0.03038 0.03112 -2.13237 D54 1.55546 0.00001 0.00000 0.02523 0.02526 1.58072 D55 1.37644 0.00086 0.00000 0.05365 0.05428 1.43072 D56 1.98607 -0.00061 0.00000 0.00736 0.00709 1.99316 D57 2.05840 -0.00061 0.00000 0.01603 0.01587 2.07427 D58 -1.54828 0.00062 0.00000 -0.03004 -0.03019 -1.57847 D59 -1.47595 0.00062 0.00000 -0.02136 -0.02142 -1.49737 Item Value Threshold Converged? Maximum Force 0.022677 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.100161 0.001800 NO RMS Displacement 0.022815 0.001200 NO Predicted change in Energy=-2.396504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519007 1.255423 0.821869 2 6 0 -2.629600 0.639689 0.276849 3 6 0 -2.754508 -0.751941 0.270510 4 6 0 -1.781942 -1.563027 0.819091 5 6 0 -0.105319 -0.971671 -0.350382 6 6 0 -0.027345 0.405981 -0.413142 7 1 0 -1.353613 2.330444 0.665880 8 1 0 -1.007415 0.833335 1.700757 9 1 0 -3.350040 1.232691 -0.308815 10 1 0 -3.563887 -1.200820 -0.327274 11 1 0 -1.807594 -2.646477 0.638340 12 1 0 -1.219846 -1.258608 1.715225 13 1 0 0.570502 -1.527619 0.316435 14 1 0 -0.500033 -1.546846 -1.200117 15 1 0 0.740147 0.940675 0.166514 16 1 0 -0.397137 0.935884 -1.302719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381881 0.000000 3 C 2.420737 1.397238 0.000000 4 C 2.830689 2.421674 1.380103 0.000000 5 C 2.886630 3.059721 2.729833 2.128012 0.000000 6 C 2.114677 2.702302 3.040654 2.911014 1.381283 7 H 1.098798 2.153635 3.408800 3.919956 3.673552 8 H 1.101058 2.167141 2.758811 2.668291 2.877324 9 H 2.152126 1.101674 2.151520 3.398108 3.922900 10 H 3.396350 2.150658 1.101786 2.149575 3.466228 11 H 3.916860 3.406649 2.149700 1.098724 2.584625 12 H 2.684760 2.767646 2.167741 1.100763 2.364580 13 H 3.516651 3.865158 3.414598 2.405808 1.100208 14 H 3.602700 3.390784 2.806648 2.391809 1.099397 15 H 2.373254 3.384961 3.884376 3.613214 2.153848 16 H 2.423752 2.750756 3.298636 3.558696 2.151945 6 7 8 9 10 6 C 0.000000 7 H 2.574263 0.000000 8 H 2.368911 1.852609 0.000000 9 H 3.425585 2.478067 3.112195 0.000000 10 H 3.885397 4.282697 3.845289 2.442958 0.000000 11 H 3.686787 4.997659 3.725333 4.280675 2.471214 12 H 2.953449 3.741699 2.102751 3.852406 3.109610 13 H 2.151398 4.325388 3.159158 4.835380 4.196943 14 H 2.157845 4.386789 3.786524 4.079556 3.204495 15 H 1.100429 2.562158 2.327960 4.128055 4.832653 16 H 1.099495 2.595193 3.066565 3.129788 3.942753 11 12 13 14 15 11 H 0.000000 12 H 1.852380 0.000000 13 H 2.647793 2.287866 0.000000 14 H 2.509746 3.016692 1.856433 0.000000 15 H 4.425072 3.328201 2.478655 3.097336 0.000000 16 H 4.311659 3.821077 3.102713 2.486979 1.857978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342738 -1.414192 0.525464 2 6 0 1.239719 -0.732329 -0.274587 3 6 0 1.274281 0.664344 -0.294221 4 6 0 0.424901 1.415117 0.492913 5 6 0 -1.454081 0.717704 -0.222261 6 6 0 -1.461668 -0.662302 -0.281159 7 1 0 0.208783 -2.497830 0.402406 8 1 0 0.045655 -1.022170 1.510547 9 1 0 1.823046 -1.281170 -1.031019 10 1 0 1.877199 1.160856 -1.071330 11 1 0 0.338177 2.497564 0.325638 12 1 0 0.127500 1.078950 1.498012 13 1 0 -1.971537 1.232556 0.600919 14 1 0 -1.322974 1.313861 -1.136637 15 1 0 -2.023526 -1.241918 0.466708 16 1 0 -1.297661 -1.170750 -1.242133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804079 3.8504015 2.4493433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1738299783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.002486 0.002523 0.017896 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111776687518 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833829 0.000067027 0.000136078 2 6 0.000321969 0.000842026 0.000250926 3 6 -0.000661300 -0.000088913 -0.000457788 4 6 0.000422331 -0.000723808 0.001124800 5 6 0.000374249 -0.001326208 -0.000321542 6 6 0.000863968 0.000493113 -0.000213267 7 1 -0.000010418 0.000022272 -0.000150634 8 1 0.000056465 0.000057164 -0.000125388 9 1 0.000049260 0.000108676 -0.000146253 10 1 -0.000073463 -0.000081544 -0.000274325 11 1 0.000209207 -0.000236657 0.000131742 12 1 -0.000019809 0.000218179 -0.000131444 13 1 0.000074059 -0.000213492 -0.000070582 14 1 -0.000466406 0.000419197 -0.000105013 15 1 -0.000036559 0.000096632 0.000164196 16 1 -0.000269725 0.000346335 0.000188496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326208 RMS 0.000416596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177189 RMS 0.000205822 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05340 -0.00181 0.01305 0.02194 0.02286 Eigenvalues --- 0.02387 0.02453 0.03105 0.04015 0.04432 Eigenvalues --- 0.04574 0.04908 0.05151 0.06517 0.06575 Eigenvalues --- 0.06939 0.07072 0.07433 0.07590 0.07677 Eigenvalues --- 0.08569 0.09527 0.09821 0.12086 0.15799 Eigenvalues --- 0.15946 0.16400 0.18482 0.30073 0.31132 Eigenvalues --- 0.35589 0.36378 0.36422 0.36427 0.36498 Eigenvalues --- 0.36827 0.36908 0.38595 0.39787 0.42317 Eigenvalues --- 0.48147 0.601211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D48 1 0.44695 0.44429 0.28774 0.25484 0.17581 D5 D26 D6 D59 D30 1 0.17090 -0.16502 0.16117 0.15205 -0.14918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07125 -0.05693 0.00024 -0.05340 2 R2 -0.32011 0.44695 -0.00066 -0.00181 3 R3 -0.00571 0.00158 0.00015 0.01305 4 R4 -0.00451 -0.00293 0.00012 0.02194 5 R5 -0.04186 0.25484 -0.00003 0.02286 6 R6 -0.03757 0.06825 -0.00027 0.02387 7 R7 -0.01259 0.00416 0.00031 0.02453 8 R8 0.07422 -0.13102 0.00002 0.03105 9 R9 -0.01264 -0.00009 0.00011 0.04015 10 R10 -0.32359 0.44429 0.00002 0.04432 11 R11 -0.00568 -0.00577 0.00020 0.04574 12 R12 -0.00512 -0.00700 -0.00007 0.04908 13 R13 -0.02379 0.28774 -0.00004 0.05151 14 R14 0.10208 -0.11957 0.00010 0.06517 15 R15 -0.00598 -0.00716 0.00003 0.06575 16 R16 -0.00104 0.00368 -0.00007 0.06939 17 R17 -0.00608 -0.00741 0.00002 0.07072 18 R18 -0.00098 -0.00485 0.00010 0.07433 19 R19 0.15459 0.01879 -0.00003 0.07590 20 R20 0.17790 0.03979 0.00000 0.07677 21 A1 0.03719 -0.04566 -0.00004 0.08569 22 A2 -0.03212 0.02750 -0.00018 0.09527 23 A3 -0.02481 0.03822 -0.00018 0.09821 24 A4 0.05116 -0.01456 0.00007 0.12086 25 A5 0.02536 -0.02182 0.00006 0.15799 26 A6 0.13555 -0.11767 0.00007 0.15946 27 A7 -0.02061 0.00734 -0.00020 0.16400 28 A8 0.00169 -0.01565 0.00028 0.18482 29 A9 -0.00666 0.04238 -0.00009 0.30073 30 A10 -0.00177 0.00750 -0.00011 0.31132 31 A11 0.01441 -0.04766 0.00024 0.35589 32 A12 -0.00525 0.04705 -0.00001 0.36378 33 A13 0.01337 -0.03827 0.00004 0.36422 34 A14 -0.00236 -0.00582 0.00005 0.36427 35 A15 0.03075 -0.04235 0.00015 0.36498 36 A16 -0.03260 0.00338 -0.00001 0.36827 37 A17 -0.02285 0.04850 0.00023 0.36908 38 A18 0.02863 -0.01076 0.00015 0.38595 39 A19 0.03090 -0.00087 -0.00034 0.39787 40 A20 0.13577 -0.11209 -0.00105 0.42317 41 A21 -0.02138 0.01035 0.00110 0.48147 42 A22 0.02118 0.00334 0.00117 0.60121 43 A23 0.01961 0.00724 0.000001000.00000 44 A24 0.04198 -0.08054 0.000001000.00000 45 A25 0.14286 -0.05871 0.000001000.00000 46 A26 -0.03985 0.02270 0.000001000.00000 47 A27 -0.06078 0.03390 0.000001000.00000 48 A28 0.01811 -0.00326 0.000001000.00000 49 A29 0.01592 -0.01180 0.000001000.00000 50 A30 0.05109 -0.08654 0.000001000.00000 51 A31 0.13470 -0.07795 0.000001000.00000 52 A32 -0.03825 0.03392 0.000001000.00000 53 A33 -0.05572 0.04637 0.000001000.00000 54 A34 0.01005 -0.00706 0.000001000.00000 55 A35 -0.14558 0.09085 0.000001000.00000 56 A36 -0.10907 0.07756 0.000001000.00000 57 A37 -0.13624 0.10578 0.000001000.00000 58 A38 -0.10039 0.08626 0.000001000.00000 59 D1 -0.04588 0.01091 0.000001000.00000 60 D2 -0.08670 0.00118 0.000001000.00000 61 D3 -0.00216 -0.03590 0.000001000.00000 62 D4 -0.04298 -0.04563 0.000001000.00000 63 D5 -0.22462 0.17090 0.000001000.00000 64 D6 -0.26545 0.16117 0.000001000.00000 65 D7 -0.03682 -0.00686 0.000001000.00000 66 D8 -0.07764 -0.01659 0.000001000.00000 67 D9 0.03975 0.02489 0.000001000.00000 68 D10 0.05683 0.02620 0.000001000.00000 69 D11 0.04364 0.03741 0.000001000.00000 70 D12 0.05267 0.01877 0.000001000.00000 71 D13 0.06975 0.02008 0.000001000.00000 72 D14 0.05656 0.03129 0.000001000.00000 73 D15 0.04155 0.03921 0.000001000.00000 74 D16 0.05864 0.04051 0.000001000.00000 75 D17 0.04545 0.05173 0.000001000.00000 76 D18 0.02365 0.05186 0.000001000.00000 77 D19 0.06090 0.02166 0.000001000.00000 78 D20 -0.00237 0.00716 0.000001000.00000 79 D21 -0.04024 -0.01151 0.000001000.00000 80 D22 0.03635 0.02210 0.000001000.00000 81 D23 -0.00152 0.00343 0.000001000.00000 82 D24 0.04574 -0.01563 0.000001000.00000 83 D25 0.00023 0.01259 0.000001000.00000 84 D26 0.22174 -0.16502 0.000001000.00000 85 D27 0.04201 0.01017 0.000001000.00000 86 D28 0.08562 0.00022 0.000001000.00000 87 D29 0.04011 0.02844 0.000001000.00000 88 D30 0.26162 -0.14918 0.000001000.00000 89 D31 0.08189 0.02602 0.000001000.00000 90 D32 -0.00379 -0.02670 0.000001000.00000 91 D33 -0.02395 -0.03581 0.000001000.00000 92 D34 -0.00438 -0.03974 0.000001000.00000 93 D35 -0.01701 -0.03877 0.000001000.00000 94 D36 -0.03717 -0.04789 0.000001000.00000 95 D37 -0.01760 -0.05182 0.000001000.00000 96 D38 -0.00813 -0.05208 0.000001000.00000 97 D39 -0.02829 -0.06119 0.000001000.00000 98 D40 -0.00872 -0.06513 0.000001000.00000 99 D41 0.00991 -0.05510 0.000001000.00000 100 D42 -0.02682 -0.05051 0.000001000.00000 101 D43 -0.01752 0.00808 0.000001000.00000 102 D44 0.03858 -0.09163 0.000001000.00000 103 D45 -0.16993 0.09075 0.000001000.00000 104 D46 -0.06327 0.09314 0.000001000.00000 105 D47 -0.00716 -0.00657 0.000001000.00000 106 D48 -0.21568 0.17581 0.000001000.00000 107 D49 0.14592 -0.04413 0.000001000.00000 108 D50 0.20202 -0.14383 0.000001000.00000 109 D51 -0.00649 0.03854 0.000001000.00000 110 D52 -0.09937 0.02042 0.000001000.00000 111 D53 -0.11600 0.00166 0.000001000.00000 112 D54 0.11339 -0.11650 0.000001000.00000 113 D55 0.09676 -0.13526 0.000001000.00000 114 D56 0.08948 -0.05058 0.000001000.00000 115 D57 0.12045 -0.03141 0.000001000.00000 116 D58 -0.12056 0.13287 0.000001000.00000 117 D59 -0.08959 0.15205 0.000001000.00000 RFO step: Lambda0=1.047037555D-06 Lambda=-2.03077637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06378487 RMS(Int)= 0.00364446 Iteration 2 RMS(Cart)= 0.00353514 RMS(Int)= 0.00158521 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00158520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61138 -0.00032 0.00000 0.00030 0.00151 2.61289 R2 3.99616 0.00041 0.00000 0.03993 0.03807 4.03423 R3 2.07643 0.00004 0.00000 0.00171 0.00171 2.07814 R4 2.08070 -0.00004 0.00000 -0.00145 0.00051 2.08121 R5 4.58023 -0.00004 0.00000 -0.03169 -0.02989 4.55033 R6 2.64040 0.00088 0.00000 0.00948 0.01098 2.65138 R7 2.08186 0.00010 0.00000 0.00306 0.00306 2.08492 R8 2.60802 0.00118 0.00000 0.01416 0.01453 2.62254 R9 2.08207 0.00024 0.00000 0.00325 0.00325 2.08533 R10 4.02136 0.00016 0.00000 -0.00399 -0.00609 4.01527 R11 2.07629 0.00021 0.00000 0.00295 0.00295 2.07924 R12 2.08014 -0.00010 0.00000 -0.00012 0.00158 2.08172 R13 4.51986 0.00010 0.00000 0.02288 0.02523 4.54510 R14 2.61025 0.00115 0.00000 0.02439 0.02286 2.63311 R15 2.07909 0.00011 0.00000 0.00166 0.00166 2.08075 R16 2.07756 -0.00009 0.00000 0.00166 0.00267 2.08023 R17 2.07951 0.00011 0.00000 0.00196 0.00196 2.08147 R18 2.07774 0.00019 0.00000 0.00376 0.00532 2.08307 R19 5.79497 -0.00004 0.00000 -0.06399 -0.06573 5.72924 R20 5.70072 0.00008 0.00000 0.07352 0.07179 5.77251 A1 1.72904 -0.00003 0.00000 0.00085 -0.00229 1.72675 A2 2.09545 -0.00002 0.00000 -0.00691 -0.00620 2.08926 A3 2.11464 0.00005 0.00000 0.01067 0.01134 2.12598 A4 1.53832 -0.00005 0.00000 0.04960 0.04879 1.58711 A5 1.77615 -0.00003 0.00000 0.00680 0.00732 1.78347 A6 1.55524 -0.00003 0.00000 -0.01750 -0.01594 1.53930 A7 2.00251 0.00001 0.00000 0.00042 -0.00051 2.00200 A8 1.50562 -0.00008 0.00000 -0.04415 -0.04215 1.46347 A9 2.11463 0.00007 0.00000 0.00865 0.00858 2.12322 A10 2.08909 -0.00013 0.00000 -0.00614 -0.00607 2.08301 A11 2.06603 0.00005 0.00000 -0.00201 -0.00222 2.06382 A12 2.11828 0.00003 0.00000 0.00094 -0.00003 2.11825 A13 2.06452 -0.00001 0.00000 -0.00079 -0.00053 2.06399 A14 2.08738 -0.00002 0.00000 -0.00049 0.00001 2.08738 A15 1.74514 -0.00025 0.00000 -0.03433 -0.03752 1.70762 A16 2.09172 0.00009 0.00000 0.00518 0.00641 2.09813 A17 2.11873 0.00001 0.00000 0.00088 0.00107 2.11980 A18 1.60895 -0.00028 0.00000 -0.09109 -0.09218 1.51678 A19 1.77421 -0.00001 0.00000 0.00402 0.00437 1.77858 A20 1.53901 0.00005 0.00000 0.01688 0.01846 1.55747 A21 2.00265 -0.00001 0.00000 0.00005 -0.00098 2.00167 A22 1.45081 0.00006 0.00000 0.05059 0.05284 1.50365 A23 1.92475 -0.00001 0.00000 -0.00407 -0.00813 1.91662 A24 1.58127 -0.00006 0.00000 -0.01480 -0.01461 1.56666 A25 1.56730 0.00000 0.00000 0.01389 0.01596 1.58326 A26 2.09076 0.00008 0.00000 0.00474 0.00549 2.09625 A27 2.10244 -0.00010 0.00000 -0.00387 -0.00292 2.09952 A28 2.00934 0.00005 0.00000 0.00136 0.00041 2.00975 A29 1.91164 0.00008 0.00000 0.01379 0.00999 1.92163 A30 1.55995 0.00008 0.00000 0.02347 0.02354 1.58350 A31 1.61249 -0.00028 0.00000 -0.03816 -0.03626 1.57623 A32 2.09446 0.00001 0.00000 -0.00264 -0.00242 2.09204 A33 2.09262 0.00008 0.00000 0.00873 0.01010 2.10272 A34 2.01150 -0.00004 0.00000 -0.00657 -0.00740 2.00410 A35 1.09669 0.00003 0.00000 -0.01171 -0.01371 1.08298 A36 0.77950 0.00004 0.00000 -0.02188 -0.02000 0.75950 A37 1.05871 0.00022 0.00000 0.03292 0.03116 1.08987 A38 0.73532 0.00023 0.00000 0.03596 0.03768 0.77300 D1 1.04899 0.00001 0.00000 -0.00806 -0.00882 1.04017 D2 -1.91438 0.00003 0.00000 -0.01112 -0.01051 -1.92489 D3 2.95709 -0.00005 0.00000 -0.00181 -0.00378 2.95331 D4 -0.00629 -0.00003 0.00000 -0.00487 -0.00546 -0.01175 D5 -0.59996 0.00006 0.00000 0.00996 0.00929 -0.59067 D6 2.71985 0.00007 0.00000 0.00690 0.00760 2.72745 D7 1.48052 0.00007 0.00000 0.01976 0.01628 1.49680 D8 -1.48285 0.00008 0.00000 0.01670 0.01459 -1.46826 D9 -0.97207 0.00002 0.00000 0.12716 0.12651 -0.84556 D10 -3.09766 -0.00004 0.00000 0.11753 0.11685 -2.98081 D11 1.17409 0.00001 0.00000 0.12344 0.12406 1.29815 D12 -3.12689 0.00007 0.00000 0.13204 0.13158 -2.99531 D13 1.03072 0.00001 0.00000 0.12240 0.12191 1.15263 D14 -0.98073 0.00005 0.00000 0.12831 0.12913 -0.85160 D15 1.14740 0.00006 0.00000 0.13496 0.13513 1.28252 D16 -0.97818 0.00001 0.00000 0.12533 0.12546 -0.85273 D17 -2.98963 0.00005 0.00000 0.13123 0.13268 -2.85695 D18 -1.99518 0.00002 0.00000 0.11058 0.11166 -1.88351 D19 2.18856 0.00003 0.00000 0.11887 0.12050 2.30906 D20 0.01145 -0.00004 0.00000 -0.01623 -0.01624 -0.00480 D21 -2.95677 0.00000 0.00000 -0.01391 -0.01263 -2.96940 D22 2.97711 -0.00007 0.00000 -0.01364 -0.01498 2.96214 D23 0.00889 -0.00003 0.00000 -0.01132 -0.01136 -0.00247 D24 -1.02708 -0.00008 0.00000 -0.03565 -0.03486 -1.06194 D25 -2.94220 0.00007 0.00000 -0.01949 -0.01748 -2.95968 D26 0.61346 -0.00017 0.00000 -0.03677 -0.03609 0.57736 D27 -1.48787 -0.00002 0.00000 -0.01352 -0.01048 -1.49835 D28 1.93891 -0.00011 0.00000 -0.03803 -0.03857 1.90034 D29 0.02379 0.00003 0.00000 -0.02187 -0.02120 0.00260 D30 -2.70374 -0.00021 0.00000 -0.03914 -0.03980 -2.74354 D31 1.47813 -0.00006 0.00000 -0.01589 -0.01420 1.46393 D32 0.82837 0.00004 0.00000 0.14019 0.13983 0.96820 D33 2.96199 0.00010 0.00000 0.13781 0.13760 3.09958 D34 -1.31187 0.00015 0.00000 0.13930 0.13800 -1.17387 D35 2.98430 0.00005 0.00000 0.13468 0.13488 3.11918 D36 -1.16526 0.00011 0.00000 0.13230 0.13264 -1.03263 D37 0.84406 0.00016 0.00000 0.13379 0.13304 0.97711 D38 -1.29351 0.00004 0.00000 0.13856 0.13824 -1.15527 D39 0.84011 0.00010 0.00000 0.13619 0.13600 0.97611 D40 2.84944 0.00015 0.00000 0.13767 0.13641 2.98584 D41 1.87958 0.00002 0.00000 0.10761 0.10659 1.98616 D42 -2.31261 0.00015 0.00000 0.12223 0.12011 -2.19250 D43 0.08376 -0.00025 0.00000 -0.15590 -0.15604 -0.07228 D44 1.84726 -0.00009 0.00000 -0.11879 -0.12104 1.72622 D45 -1.74484 0.00000 0.00000 -0.12165 -0.12220 -1.86704 D46 -1.71338 -0.00020 0.00000 -0.13693 -0.13496 -1.84834 D47 0.05013 -0.00005 0.00000 -0.09982 -0.09997 -0.04984 D48 2.74122 0.00005 0.00000 -0.10268 -0.10113 2.64009 D49 1.86919 -0.00030 0.00000 -0.14306 -0.14289 1.72631 D50 -2.65049 -0.00015 0.00000 -0.10595 -0.10789 -2.75838 D51 0.04060 -0.00005 0.00000 -0.10881 -0.10905 -0.06845 D52 -1.98237 0.00004 0.00000 -0.00308 0.00018 -1.98219 D53 -2.13237 0.00013 0.00000 0.06463 0.06885 -2.06351 D54 1.58072 -0.00007 0.00000 -0.00983 -0.00865 1.57207 D55 1.43072 0.00003 0.00000 0.05788 0.06002 1.49075 D56 1.99316 -0.00006 0.00000 -0.00567 -0.00869 1.98448 D57 2.07427 -0.00005 0.00000 0.06157 0.05675 2.13101 D58 -1.57847 0.00005 0.00000 -0.00766 -0.00883 -1.58731 D59 -1.49737 0.00005 0.00000 0.05958 0.05660 -1.44077 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.250354 0.001800 NO RMS Displacement 0.063887 0.001200 NO Predicted change in Energy=-9.725743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546453 1.280779 0.807231 2 6 0 -2.632343 0.626562 0.255280 3 6 0 -2.740209 -0.772102 0.280931 4 6 0 -1.755971 -1.562050 0.858181 5 6 0 -0.144457 -0.982368 -0.399488 6 6 0 0.003032 0.402872 -0.369984 7 1 0 -1.402595 2.354297 0.616937 8 1 0 -1.033382 0.899449 1.704039 9 1 0 -3.349184 1.194339 -0.361990 10 1 0 -3.538929 -1.245524 -0.315430 11 1 0 -1.770333 -2.653550 0.720159 12 1 0 -1.179793 -1.216206 1.731068 13 1 0 0.535206 -1.622718 0.183953 14 1 0 -0.623221 -1.471574 -1.261607 15 1 0 0.770689 0.859117 0.274817 16 1 0 -0.298694 1.015788 -1.235076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382681 0.000000 3 C 2.432358 1.403051 0.000000 4 C 2.850994 2.433422 1.387790 0.000000 5 C 2.922943 3.034296 2.691674 2.124791 0.000000 6 C 2.134821 2.717756 3.054443 2.909192 1.393382 7 H 1.099703 2.151312 3.417086 3.939650 3.708013 8 H 1.101326 2.174868 2.780751 2.701220 2.959096 9 H 2.150439 1.103292 2.156637 3.409519 3.874239 10 H 3.407717 2.156922 1.103507 2.157891 3.405694 11 H 3.941655 3.423201 2.161811 1.100286 2.586490 12 H 2.687536 2.771940 2.176011 1.101598 2.380308 13 H 3.626579 3.885579 3.385454 2.389091 1.101088 14 H 3.564814 3.277148 2.711148 2.405163 1.100812 15 H 2.414624 3.411025 3.871345 3.547727 2.164080 16 H 2.407933 2.796172 3.384644 3.626379 2.171318 6 7 8 9 10 6 C 0.000000 7 H 2.599589 0.000000 8 H 2.371142 1.853292 0.000000 9 H 3.444392 2.468402 3.117431 0.000000 10 H 3.907131 4.288582 3.867419 2.447672 0.000000 11 H 3.697965 5.022391 3.759644 4.297681 2.486546 12 H 2.904291 3.746922 2.120888 3.859777 3.123225 13 H 2.166350 4.445132 3.336534 4.829322 4.121921 14 H 2.168117 4.332856 3.819037 3.917560 3.073711 15 H 1.101464 2.660033 2.301950 4.182254 4.832257 16 H 1.102311 2.537746 3.031781 3.177994 4.056895 11 12 13 14 15 11 H 0.000000 12 H 1.853815 0.000000 13 H 2.581790 2.345216 0.000000 14 H 2.576883 3.054683 1.858612 0.000000 15 H 4.358205 3.198752 2.494637 3.120209 0.000000 16 H 4.410522 3.815251 3.109782 2.508584 1.856853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409491 -1.428038 0.504845 2 6 0 1.255688 -0.686129 -0.298479 3 6 0 1.241232 0.716786 -0.285284 4 6 0 0.370445 1.422550 0.533000 5 6 0 -1.450263 0.686594 -0.278251 6 6 0 -1.461078 -0.705833 -0.227856 7 1 0 0.318255 -2.512283 0.345358 8 1 0 0.110350 -1.083424 1.507181 9 1 0 1.838990 -1.194950 -1.084681 10 1 0 1.815757 1.252490 -1.060313 11 1 0 0.251618 2.509272 0.408319 12 1 0 0.069354 1.037028 1.520034 13 1 0 -2.012884 1.270612 0.466582 14 1 0 -1.253008 1.206335 -1.228380 15 1 0 -1.994870 -1.221087 0.586273 16 1 0 -1.336646 -1.299572 -1.148225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3145281 3.8589775 2.4435413 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9364090264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.001476 -0.001087 -0.015208 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112113688825 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002445721 -0.002369196 -0.001151001 2 6 0.001825928 -0.003583564 0.001511636 3 6 0.005491066 -0.000045657 0.003731292 4 6 -0.005876491 0.005685130 -0.003461203 5 6 0.002048020 0.012753294 -0.000124935 6 6 0.000170887 -0.012157547 -0.001986973 7 1 0.000391289 -0.000694351 0.000011506 8 1 -0.000775149 -0.000321802 -0.000799293 9 1 0.000517039 -0.000845837 0.000469315 10 1 0.001128807 0.000580971 0.000952290 11 1 -0.000349014 0.001468347 -0.000207131 12 1 -0.000749839 0.000138446 -0.000933962 13 1 -0.000885075 0.001189160 0.000136240 14 1 0.001245863 0.001412193 0.000293088 15 1 -0.000953993 -0.001053275 -0.000484559 16 1 -0.000783616 -0.002156311 0.002043688 ------------------------------------------------------------------- Cartesian Forces: Max 0.012753294 RMS 0.003227319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015860997 RMS 0.001977169 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07177 0.00150 0.00671 0.02142 0.02218 Eigenvalues --- 0.02356 0.02381 0.02971 0.03168 0.04415 Eigenvalues --- 0.04535 0.04942 0.05139 0.06510 0.06578 Eigenvalues --- 0.06896 0.07075 0.07346 0.07632 0.07703 Eigenvalues --- 0.08540 0.08968 0.09686 0.12077 0.15822 Eigenvalues --- 0.15935 0.16292 0.18258 0.30050 0.31237 Eigenvalues --- 0.35622 0.36378 0.36422 0.36426 0.36512 Eigenvalues --- 0.36827 0.36923 0.38656 0.39944 0.42878 Eigenvalues --- 0.51019 0.631381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D48 1 0.42234 0.41251 0.28685 0.18829 0.18003 D26 D5 R14 D59 D30 1 -0.17356 0.17074 -0.16339 0.16118 -0.15275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07215 -0.08559 0.00378 -0.07177 2 R2 -0.32456 0.42234 0.00058 0.00150 3 R3 -0.00590 -0.00201 -0.00050 0.00671 4 R4 -0.00438 -0.00462 0.00024 0.02142 5 R5 -0.03016 0.18829 0.00007 0.02218 6 R6 -0.03966 0.04158 0.00016 0.02356 7 R7 -0.01296 0.00055 -0.00013 0.02381 8 R8 0.06667 -0.12705 0.00024 0.02971 9 R9 -0.01306 -0.00080 -0.00022 0.03168 10 R10 -0.31638 0.41251 0.00009 0.04415 11 R11 -0.00615 -0.00502 0.00025 0.04535 12 R12 -0.00475 -0.00772 0.00067 0.04942 13 R13 -0.02422 0.28685 0.00009 0.05139 14 R14 0.09569 -0.16339 0.00007 0.06510 15 R15 -0.00615 -0.00992 0.00025 0.06578 16 R16 -0.00174 0.00009 0.00007 0.06896 17 R17 -0.00631 -0.01088 -0.00013 0.07075 18 R18 -0.00155 -0.00537 -0.00008 0.07346 19 R19 0.17294 -0.05758 -0.00050 0.07632 20 R20 0.16361 0.05111 -0.00015 0.07703 21 A1 0.03639 -0.04649 0.00023 0.08540 22 A2 -0.03170 0.01853 0.00056 0.08968 23 A3 -0.02385 0.04344 0.00044 0.09686 24 A4 0.03731 -0.00384 -0.00023 0.12077 25 A5 0.02390 -0.02390 0.00033 0.15822 26 A6 0.13637 -0.12093 0.00066 0.15935 27 A7 -0.01909 0.01181 0.00205 0.16292 28 A8 0.01197 -0.03308 0.00031 0.18258 29 A9 -0.00479 0.04114 -0.00060 0.30050 30 A10 -0.00206 0.00475 -0.00095 0.31237 31 A11 0.01250 -0.04226 -0.00186 0.35622 32 A12 -0.00709 0.05207 0.00014 0.36378 33 A13 0.01427 -0.04189 -0.00015 0.36422 34 A14 -0.00137 -0.00633 -0.00020 0.36426 35 A15 0.03746 -0.05550 -0.00080 0.36512 36 A16 -0.03087 -0.00560 -0.00006 0.36827 37 A17 -0.01999 0.05512 -0.00107 0.36923 38 A18 0.04906 -0.01972 -0.00042 0.38656 39 A19 0.02814 0.01258 0.00045 0.39944 40 A20 0.13121 -0.10850 -0.00287 0.42878 41 A21 -0.02247 0.00918 -0.01267 0.51019 42 A22 0.00698 0.00687 -0.01613 0.63138 43 A23 0.02287 0.01395 0.000001000.00000 44 A24 0.03968 -0.08354 0.000001000.00000 45 A25 0.14034 -0.04352 0.000001000.00000 46 A26 -0.03906 0.00241 0.000001000.00000 47 A27 -0.06065 0.04752 0.000001000.00000 48 A28 0.01922 -0.00563 0.000001000.00000 49 A29 0.01240 -0.01055 0.000001000.00000 50 A30 0.04680 -0.07584 0.000001000.00000 51 A31 0.14030 -0.10002 0.000001000.00000 52 A32 -0.03989 0.02592 0.000001000.00000 53 A33 -0.05482 0.06626 0.000001000.00000 54 A34 0.01229 -0.01561 0.000001000.00000 55 A35 -0.14176 0.07570 0.000001000.00000 56 A36 -0.10593 0.06103 0.000001000.00000 57 A37 -0.14294 0.12237 0.000001000.00000 58 A38 -0.10659 0.10625 0.000001000.00000 59 D1 -0.04401 0.00564 0.000001000.00000 60 D2 -0.08292 -0.01425 0.000001000.00000 61 D3 -0.00276 -0.04717 0.000001000.00000 62 D4 -0.04168 -0.06706 0.000001000.00000 63 D5 -0.22498 0.17074 0.000001000.00000 64 D6 -0.26389 0.15086 0.000001000.00000 65 D7 -0.03947 -0.00594 0.000001000.00000 66 D8 -0.07838 -0.02583 0.000001000.00000 67 D9 0.00780 0.04529 0.000001000.00000 68 D10 0.02770 0.05302 0.000001000.00000 69 D11 0.01254 0.07119 0.000001000.00000 70 D12 0.02088 0.05001 0.000001000.00000 71 D13 0.04078 0.05774 0.000001000.00000 72 D14 0.02561 0.07591 0.000001000.00000 73 D15 0.00841 0.06649 0.000001000.00000 74 D16 0.02831 0.07422 0.000001000.00000 75 D17 0.01315 0.09239 0.000001000.00000 76 D18 -0.00497 0.08397 0.000001000.00000 77 D19 0.03174 0.06346 0.000001000.00000 78 D20 0.00088 0.01408 0.000001000.00000 79 D21 -0.03664 -0.00984 0.000001000.00000 80 D22 0.03798 0.03823 0.000001000.00000 81 D23 0.00046 0.01430 0.000001000.00000 82 D24 0.05184 -0.02025 0.000001000.00000 83 D25 0.00367 0.00321 0.000001000.00000 84 D26 0.22717 -0.17356 0.000001000.00000 85 D27 0.04448 0.00020 0.000001000.00000 86 D28 0.09139 0.00057 0.000001000.00000 87 D29 0.04322 0.02403 0.000001000.00000 88 D30 0.26672 -0.15275 0.000001000.00000 89 D31 0.08403 0.02102 0.000001000.00000 90 D32 -0.03674 -0.00572 0.000001000.00000 91 D33 -0.05731 -0.03534 0.000001000.00000 92 D34 -0.03744 -0.04202 0.000001000.00000 93 D35 -0.04830 -0.02688 0.000001000.00000 94 D36 -0.06887 -0.05650 0.000001000.00000 95 D37 -0.04899 -0.06318 0.000001000.00000 96 D38 -0.03925 -0.04099 0.000001000.00000 97 D39 -0.05982 -0.07061 0.000001000.00000 98 D40 -0.03995 -0.07728 0.000001000.00000 99 D41 -0.01787 -0.05968 0.000001000.00000 100 D42 -0.05509 -0.06386 0.000001000.00000 101 D43 0.01412 -0.01457 0.000001000.00000 102 D44 0.06117 -0.10408 0.000001000.00000 103 D45 -0.14427 0.08567 0.000001000.00000 104 D46 -0.03185 0.07980 0.000001000.00000 105 D47 0.01520 -0.00972 0.000001000.00000 106 D48 -0.19024 0.18003 0.000001000.00000 107 D49 0.17643 -0.03601 0.000001000.00000 108 D50 0.22349 -0.12553 0.000001000.00000 109 D51 0.01805 0.06423 0.000001000.00000 110 D52 -0.10112 -0.00137 0.000001000.00000 111 D53 -0.12860 -0.03511 0.000001000.00000 112 D54 0.10999 -0.11281 0.000001000.00000 113 D55 0.08251 -0.14654 0.000001000.00000 114 D56 0.09078 -0.05957 0.000001000.00000 115 D57 0.10941 -0.02845 0.000001000.00000 116 D58 -0.11666 0.13006 0.000001000.00000 117 D59 -0.09803 0.16118 0.000001000.00000 RFO step: Lambda0=1.981340521D-04 Lambda=-9.90436701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02158077 RMS(Int)= 0.00040777 Iteration 2 RMS(Cart)= 0.00038496 RMS(Int)= 0.00016680 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 -0.00466 0.00000 -0.00120 -0.00105 2.61184 R2 4.03423 0.00005 0.00000 -0.03088 -0.03111 4.00311 R3 2.07814 -0.00063 0.00000 -0.00122 -0.00122 2.07692 R4 2.08121 -0.00048 0.00000 -0.00166 -0.00142 2.07979 R5 4.55033 -0.00001 0.00000 -0.01183 -0.01166 4.53867 R6 2.65138 -0.00740 0.00000 -0.01178 -0.01160 2.63979 R7 2.08492 -0.00103 0.00000 -0.00256 -0.00256 2.08236 R8 2.62254 -0.00995 0.00000 -0.01156 -0.01152 2.61102 R9 2.08533 -0.00158 0.00000 -0.00329 -0.00329 2.08203 R10 4.01527 0.00050 0.00000 -0.01547 -0.01566 3.99961 R11 2.07924 -0.00143 0.00000 -0.00267 -0.00267 2.07657 R12 2.08172 -0.00064 0.00000 -0.00204 -0.00193 2.07979 R13 4.54510 0.00058 0.00000 -0.01831 -0.01807 4.52703 R14 2.63311 -0.01586 0.00000 -0.01946 -0.01964 2.61347 R15 2.08075 -0.00117 0.00000 -0.00148 -0.00148 2.07927 R16 2.08023 -0.00104 0.00000 -0.00292 -0.00291 2.07732 R17 2.08147 -0.00138 0.00000 -0.00200 -0.00200 2.07946 R18 2.08307 -0.00206 0.00000 -0.00462 -0.00439 2.07867 R19 5.72924 -0.00057 0.00000 0.00938 0.00915 5.73839 R20 5.77251 -0.00061 0.00000 -0.02608 -0.02619 5.74632 A1 1.72675 0.00032 0.00000 0.00733 0.00703 1.73377 A2 2.08926 0.00012 0.00000 0.00078 0.00085 2.09011 A3 2.12598 -0.00037 0.00000 -0.00593 -0.00591 2.12008 A4 1.58711 0.00036 0.00000 -0.01190 -0.01202 1.57509 A5 1.78347 -0.00050 0.00000 -0.00423 -0.00423 1.77924 A6 1.53930 0.00026 0.00000 0.00775 0.00797 1.54727 A7 2.00200 0.00020 0.00000 0.00072 0.00060 2.00261 A8 1.46347 -0.00003 0.00000 0.01094 0.01120 1.47467 A9 2.12322 -0.00099 0.00000 -0.00551 -0.00552 2.11769 A10 2.08301 0.00086 0.00000 0.00374 0.00376 2.08677 A11 2.06382 0.00010 0.00000 0.00183 0.00181 2.06562 A12 2.11825 -0.00017 0.00000 -0.00320 -0.00333 2.11492 A13 2.06399 0.00016 0.00000 0.00251 0.00256 2.06655 A14 2.08738 -0.00001 0.00000 0.00071 0.00077 2.08815 A15 1.70762 0.00112 0.00000 0.01958 0.01929 1.72691 A16 2.09813 -0.00071 0.00000 -0.00430 -0.00421 2.09392 A17 2.11980 0.00010 0.00000 -0.00274 -0.00283 2.11697 A18 1.51678 0.00096 0.00000 0.03461 0.03454 1.55132 A19 1.77858 -0.00031 0.00000 -0.00144 -0.00138 1.77720 A20 1.55747 -0.00018 0.00000 -0.00318 -0.00303 1.55444 A21 2.00167 0.00037 0.00000 0.00104 0.00094 2.00261 A22 1.50365 -0.00011 0.00000 -0.01698 -0.01678 1.48687 A23 1.91662 -0.00025 0.00000 0.00404 0.00361 1.92023 A24 1.56666 0.00003 0.00000 0.00733 0.00738 1.57403 A25 1.58326 0.00034 0.00000 -0.00174 -0.00152 1.58174 A26 2.09625 -0.00044 0.00000 -0.00375 -0.00368 2.09257 A27 2.09952 0.00010 0.00000 -0.00174 -0.00168 2.09784 A28 2.00975 0.00032 0.00000 0.00165 0.00155 2.01130 A29 1.92163 -0.00025 0.00000 -0.00217 -0.00254 1.91909 A30 1.58350 -0.00031 0.00000 -0.00260 -0.00261 1.58088 A31 1.57623 0.00048 0.00000 0.00962 0.00981 1.58604 A32 2.09204 -0.00022 0.00000 -0.00089 -0.00082 2.09123 A33 2.10272 -0.00022 0.00000 -0.00619 -0.00605 2.09667 A34 2.00410 0.00052 0.00000 0.00558 0.00545 2.00955 A35 1.08298 -0.00002 0.00000 0.00037 0.00018 1.08316 A36 0.75950 -0.00005 0.00000 0.00153 0.00168 0.76118 A37 1.08987 0.00002 0.00000 -0.00979 -0.00999 1.07987 A38 0.77300 -0.00003 0.00000 -0.01319 -0.01296 0.76005 D1 1.04017 0.00015 0.00000 0.00022 0.00018 1.04035 D2 -1.92489 0.00034 0.00000 -0.00039 -0.00030 -1.92519 D3 2.95331 -0.00019 0.00000 0.00023 0.00004 2.95335 D4 -0.01175 0.00000 0.00000 -0.00037 -0.00044 -0.01220 D5 -0.59067 -0.00029 0.00000 -0.01249 -0.01254 -0.60321 D6 2.72745 -0.00011 0.00000 -0.01309 -0.01302 2.71443 D7 1.49680 -0.00036 0.00000 -0.00553 -0.00594 1.49087 D8 -1.46826 -0.00017 0.00000 -0.00613 -0.00642 -1.47468 D9 -0.84556 -0.00012 0.00000 -0.03923 -0.03932 -0.88488 D10 -2.98081 0.00032 0.00000 -0.03658 -0.03666 -3.01747 D11 1.29815 -0.00020 0.00000 -0.04229 -0.04224 1.25591 D12 -2.99531 -0.00020 0.00000 -0.04132 -0.04137 -3.03667 D13 1.15263 0.00024 0.00000 -0.03867 -0.03871 1.11392 D14 -0.85160 -0.00028 0.00000 -0.04438 -0.04428 -0.89588 D15 1.28252 -0.00043 0.00000 -0.04352 -0.04347 1.23906 D16 -0.85273 0.00001 0.00000 -0.04087 -0.04081 -0.89354 D17 -2.85695 -0.00051 0.00000 -0.04658 -0.04639 -2.90334 D18 -1.88351 -0.00031 0.00000 -0.04074 -0.04057 -1.92408 D19 2.30906 -0.00039 0.00000 -0.04242 -0.04224 2.26681 D20 -0.00480 -0.00002 0.00000 0.00477 0.00473 -0.00007 D21 -2.96940 0.00014 0.00000 0.00456 0.00463 -2.96477 D22 2.96214 -0.00013 0.00000 0.00557 0.00541 2.96755 D23 -0.00247 0.00004 0.00000 0.00536 0.00531 0.00285 D24 -1.06194 0.00004 0.00000 0.01436 0.01445 -1.04749 D25 -2.95968 -0.00008 0.00000 0.00462 0.00481 -2.95487 D26 0.57736 0.00054 0.00000 0.02228 0.02230 0.59967 D27 -1.49835 0.00044 0.00000 0.00586 0.00604 -1.49231 D28 1.90034 -0.00012 0.00000 0.01474 0.01471 1.91505 D29 0.00260 -0.00023 0.00000 0.00500 0.00508 0.00767 D30 -2.74354 0.00039 0.00000 0.02266 0.02257 -2.72098 D31 1.46393 0.00029 0.00000 0.00624 0.00631 1.47024 D32 0.96820 0.00065 0.00000 -0.04326 -0.04337 0.92483 D33 3.09958 0.00013 0.00000 -0.04334 -0.04340 3.05619 D34 -1.17387 0.00045 0.00000 -0.04161 -0.04176 -1.21563 D35 3.11918 0.00018 0.00000 -0.04158 -0.04159 3.07759 D36 -1.03263 -0.00034 0.00000 -0.04166 -0.04161 -1.07424 D37 0.97711 -0.00002 0.00000 -0.03993 -0.03998 0.93713 D38 -1.15527 0.00049 0.00000 -0.04136 -0.04142 -1.19669 D39 0.97611 -0.00003 0.00000 -0.04143 -0.04145 0.93466 D40 2.98584 0.00029 0.00000 -0.03970 -0.03982 2.94603 D41 1.98616 0.00090 0.00000 -0.02919 -0.02921 1.95695 D42 -2.19250 0.00008 0.00000 -0.03559 -0.03576 -2.22826 D43 -0.07228 0.00052 0.00000 0.04980 0.04978 -0.02251 D44 1.72622 -0.00015 0.00000 0.04461 0.04437 1.77059 D45 -1.86704 0.00019 0.00000 0.04225 0.04218 -1.82486 D46 -1.84834 0.00087 0.00000 0.03973 0.03992 -1.80842 D47 -0.04984 0.00020 0.00000 0.03454 0.03451 -0.01533 D48 2.64009 0.00053 0.00000 0.03219 0.03232 2.67241 D49 1.72631 0.00083 0.00000 0.04949 0.04947 1.77577 D50 -2.75838 0.00016 0.00000 0.04430 0.04406 -2.71432 D51 -0.06845 0.00050 0.00000 0.04194 0.04187 -0.02658 D52 -1.98219 0.00005 0.00000 -0.00322 -0.00286 -1.98505 D53 -2.06351 0.00022 0.00000 -0.02398 -0.02366 -2.08718 D54 1.57207 0.00019 0.00000 0.00731 0.00746 1.57953 D55 1.49075 0.00036 0.00000 -0.01345 -0.01334 1.47740 D56 1.98448 -0.00004 0.00000 0.00199 0.00167 1.98614 D57 2.13101 -0.00031 0.00000 -0.01984 -0.02042 2.11059 D58 -1.58731 0.00011 0.00000 -0.00166 -0.00179 -1.58910 D59 -1.44077 -0.00016 0.00000 -0.02349 -0.02388 -1.46465 Item Value Threshold Converged? Maximum Force 0.015861 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.085800 0.001800 NO RMS Displacement 0.021568 0.001200 NO Predicted change in Energy=-4.268464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534509 1.266082 0.807699 2 6 0 -2.632158 0.627771 0.261810 3 6 0 -2.745175 -0.764473 0.277731 4 6 0 -1.762084 -1.555502 0.840650 5 6 0 -0.133675 -0.975632 -0.380672 6 6 0 -0.008301 0.401660 -0.380114 7 1 0 -1.382371 2.339553 0.627577 8 1 0 -1.026327 0.872365 1.701012 9 1 0 -3.352439 1.204395 -0.340654 10 1 0 -3.548006 -1.231932 -0.314579 11 1 0 -1.780081 -2.643876 0.690169 12 1 0 -1.195540 -1.221844 1.723246 13 1 0 0.546716 -1.588497 0.229356 14 1 0 -0.581664 -1.489699 -1.242899 15 1 0 0.762632 0.880671 0.242059 16 1 0 -0.333657 0.986069 -1.253371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382124 0.000000 3 C 2.422753 1.396915 0.000000 4 C 2.830938 2.420489 1.381693 0.000000 5 C 2.898248 3.037450 2.701484 2.116505 0.000000 6 C 2.118357 2.710686 3.046819 2.897672 1.382987 7 H 1.099059 2.150802 3.408021 3.919316 3.683241 8 H 1.100577 2.170212 2.767564 2.678824 2.923239 9 H 2.151137 1.101936 2.151188 3.397314 3.887745 10 H 3.399081 2.151627 1.101765 2.151457 3.424575 11 H 3.919424 3.407815 2.152596 1.098874 2.576896 12 H 2.672620 2.760569 2.167965 1.100579 2.369525 13 H 3.579749 3.875324 3.393804 2.388582 1.100305 14 H 3.564716 3.309434 2.742088 2.395599 1.099270 15 H 2.396946 3.404254 3.874595 3.559135 2.153374 16 H 2.401763 2.776194 3.350237 3.589555 2.156355 6 7 8 9 10 6 C 0.000000 7 H 2.580492 0.000000 8 H 2.364112 1.852477 0.000000 9 H 3.439360 2.471280 3.112787 0.000000 10 H 3.899030 4.281722 3.853510 2.444303 0.000000 11 H 3.682390 4.999666 3.735491 4.283000 2.475613 12 H 2.910228 3.730810 2.101151 3.846885 3.112382 13 H 2.154118 4.394262 3.270485 4.829966 4.146053 14 H 2.156475 4.336241 3.800484 3.968549 3.118879 15 H 1.100404 2.622594 2.308460 4.168712 4.832654 16 H 1.099985 2.543558 3.036626 3.161291 4.016578 11 12 13 14 15 11 H 0.000000 12 H 1.852325 0.000000 13 H 2.596181 2.324134 0.000000 14 H 2.550506 3.040823 1.857562 0.000000 15 H 4.369053 3.232480 2.478623 3.103367 0.000000 16 H 4.364171 3.804992 3.098697 2.488181 1.857221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364948 -1.422489 0.508700 2 6 0 1.243182 -0.713209 -0.288730 3 6 0 1.261833 0.683576 -0.284911 4 6 0 0.401500 1.408200 0.517473 5 6 0 -1.439397 0.711243 -0.260307 6 6 0 -1.466826 -0.671386 -0.244881 7 1 0 0.245433 -2.504831 0.359759 8 1 0 0.073406 -1.059822 1.506069 9 1 0 1.825320 -1.242208 -1.060441 10 1 0 1.855378 1.201904 -1.054928 11 1 0 0.307019 2.494412 0.380574 12 1 0 0.100268 1.041154 1.510353 13 1 0 -1.983581 1.279179 0.509097 14 1 0 -1.259687 1.250232 -1.201364 15 1 0 -2.021256 -1.198885 0.545840 16 1 0 -1.333742 -1.236746 -1.179025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3716404 3.8684534 2.4573325 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2248897073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000273 0.001204 0.011031 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111680224492 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363279 -0.000167452 -0.000519443 2 6 -0.000398122 0.000201321 0.000176177 3 6 -0.000423094 0.000348178 0.000066399 4 6 0.000601046 -0.000143314 -0.000015459 5 6 -0.000154685 -0.000719486 0.000505177 6 6 0.000094087 0.000754624 -0.000276034 7 1 0.000303966 -0.000051372 0.000034841 8 1 -0.000299917 -0.000137618 0.000151101 9 1 0.000038928 0.000017165 -0.000065869 10 1 -0.000098214 -0.000033674 0.000025853 11 1 0.000080251 -0.000039659 -0.000036093 12 1 -0.000027175 0.000052617 0.000160068 13 1 -0.000082274 -0.000060220 0.000126510 14 1 0.000383894 0.000140549 -0.000608154 15 1 -0.000046277 0.000071017 -0.000020617 16 1 -0.000335693 -0.000232676 0.000295545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754624 RMS 0.000285302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606358 RMS 0.000117965 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06866 0.00170 0.00980 0.02111 0.02213 Eigenvalues --- 0.02348 0.02374 0.02954 0.03172 0.04430 Eigenvalues --- 0.04534 0.04898 0.05126 0.06506 0.06559 Eigenvalues --- 0.06920 0.07057 0.07319 0.07576 0.07691 Eigenvalues --- 0.08557 0.08984 0.09741 0.12075 0.15820 Eigenvalues --- 0.15907 0.16268 0.18276 0.30007 0.31146 Eigenvalues --- 0.35669 0.36378 0.36422 0.36426 0.36514 Eigenvalues --- 0.36827 0.36923 0.38618 0.39897 0.42979 Eigenvalues --- 0.51005 0.632081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D26 1 0.43074 0.41996 0.28030 0.22473 -0.17929 D5 D59 D48 D6 R14 1 0.17485 0.16298 0.16138 0.16029 -0.15951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07325 -0.09071 -0.00049 -0.06866 2 R2 -0.32323 0.43074 0.00024 0.00170 3 R3 -0.00585 -0.00274 0.00000 0.00980 4 R4 -0.00418 -0.00503 0.00010 0.02111 5 R5 -0.03235 0.22473 0.00004 0.02213 6 R6 -0.03750 0.04496 -0.00008 0.02348 7 R7 -0.01275 0.00056 -0.00005 0.02374 8 R8 0.07176 -0.11995 0.00019 0.02954 9 R9 -0.01267 -0.00023 -0.00018 0.03172 10 R10 -0.31897 0.41996 0.00002 0.04430 11 R11 -0.00577 -0.00432 0.00021 0.04534 12 R12 -0.00459 -0.00678 0.00026 0.04898 13 R13 -0.02525 0.28030 0.00000 0.05126 14 R14 0.10160 -0.15951 0.00009 0.06506 15 R15 -0.00605 -0.01057 -0.00015 0.06559 16 R16 -0.00125 0.00025 0.00005 0.06920 17 R17 -0.00609 -0.01065 -0.00001 0.07057 18 R18 -0.00109 -0.00374 -0.00015 0.07319 19 R19 0.16733 -0.02017 -0.00018 0.07576 20 R20 0.16618 0.04810 -0.00013 0.07691 21 A1 0.03608 -0.05208 0.00020 0.08557 22 A2 -0.03216 0.01762 0.00037 0.08984 23 A3 -0.02529 0.04587 0.00009 0.09741 24 A4 0.04165 -0.01005 -0.00026 0.12075 25 A5 0.02564 -0.01655 0.00009 0.15820 26 A6 0.13646 -0.11934 0.00029 0.15907 27 A7 -0.02011 0.01143 0.00038 0.16268 28 A8 0.00975 -0.02367 0.00029 0.18276 29 A9 -0.00500 0.04330 0.00007 0.30007 30 A10 -0.00237 0.00309 0.00002 0.31146 31 A11 0.01319 -0.04354 -0.00006 0.35669 32 A12 -0.00606 0.05009 0.00005 0.36378 33 A13 0.01385 -0.04299 0.00000 0.36422 34 A14 -0.00178 -0.00338 0.00000 0.36426 35 A15 0.03473 -0.06158 -0.00004 0.36514 36 A16 -0.03165 0.00062 0.00001 0.36827 37 A17 -0.02226 0.05536 0.00004 0.36923 38 A18 0.04269 -0.02801 0.00021 0.38618 39 A19 0.02971 0.00746 -0.00015 0.39897 40 A20 0.13310 -0.10656 0.00028 0.42979 41 A21 -0.02294 0.00890 0.00047 0.51005 42 A22 0.01189 0.00607 0.00027 0.63208 43 A23 0.02148 0.01118 0.000001000.00000 44 A24 0.04170 -0.08336 0.000001000.00000 45 A25 0.14099 -0.05065 0.000001000.00000 46 A26 -0.03929 0.00789 0.000001000.00000 47 A27 -0.06093 0.04714 0.000001000.00000 48 A28 0.01725 -0.00557 0.000001000.00000 49 A29 0.01345 -0.00802 0.000001000.00000 50 A30 0.04870 -0.08213 0.000001000.00000 51 A31 0.13938 -0.08533 0.000001000.00000 52 A32 -0.03939 0.02601 0.000001000.00000 53 A33 -0.05478 0.05994 0.000001000.00000 54 A34 0.00995 -0.01322 0.000001000.00000 55 A35 -0.14276 0.08228 0.000001000.00000 56 A36 -0.10623 0.06824 0.000001000.00000 57 A37 -0.14169 0.11109 0.000001000.00000 58 A38 -0.10476 0.09461 0.000001000.00000 59 D1 -0.04512 0.00973 0.000001000.00000 60 D2 -0.08524 -0.00482 0.000001000.00000 61 D3 -0.00218 -0.03833 0.000001000.00000 62 D4 -0.04230 -0.05288 0.000001000.00000 63 D5 -0.22493 0.17485 0.000001000.00000 64 D6 -0.26504 0.16029 0.000001000.00000 65 D7 -0.03921 -0.00424 0.000001000.00000 66 D8 -0.07933 -0.01879 0.000001000.00000 67 D9 0.01822 0.03912 0.000001000.00000 68 D10 0.03675 0.04844 0.000001000.00000 69 D11 0.02319 0.06499 0.000001000.00000 70 D12 0.03119 0.04453 0.000001000.00000 71 D13 0.04971 0.05384 0.000001000.00000 72 D14 0.03615 0.07040 0.000001000.00000 73 D15 0.01957 0.06056 0.000001000.00000 74 D16 0.03810 0.06987 0.000001000.00000 75 D17 0.02454 0.08643 0.000001000.00000 76 D18 0.00488 0.08052 0.000001000.00000 77 D19 0.04225 0.06051 0.000001000.00000 78 D20 -0.00001 0.01258 0.000001000.00000 79 D21 -0.03873 -0.01081 0.000001000.00000 80 D22 0.03814 0.03139 0.000001000.00000 81 D23 -0.00058 0.00800 0.000001000.00000 82 D24 0.05010 -0.02573 0.000001000.00000 83 D25 0.00264 0.00602 0.000001000.00000 84 D26 0.22526 -0.17929 0.000001000.00000 85 D27 0.04387 -0.00332 0.000001000.00000 86 D28 0.09085 -0.00591 0.000001000.00000 87 D29 0.04338 0.02584 0.000001000.00000 88 D30 0.26600 -0.15947 0.000001000.00000 89 D31 0.08461 0.01650 0.000001000.00000 90 D32 -0.02753 -0.00488 0.000001000.00000 91 D33 -0.04731 -0.02972 0.000001000.00000 92 D34 -0.02826 -0.03686 0.000001000.00000 93 D35 -0.03949 -0.02360 0.000001000.00000 94 D36 -0.05927 -0.04843 0.000001000.00000 95 D37 -0.04022 -0.05558 0.000001000.00000 96 D38 -0.03086 -0.03770 0.000001000.00000 97 D39 -0.05064 -0.06254 0.000001000.00000 98 D40 -0.03159 -0.06969 0.000001000.00000 99 D41 -0.01029 -0.05881 0.000001000.00000 100 D42 -0.04763 -0.05558 0.000001000.00000 101 D43 0.00426 -0.01471 0.000001000.00000 102 D44 0.05472 -0.11027 0.000001000.00000 103 D45 -0.15310 0.06803 0.000001000.00000 104 D46 -0.04291 0.07864 0.000001000.00000 105 D47 0.00755 -0.01692 0.000001000.00000 106 D48 -0.20027 0.16138 0.000001000.00000 107 D49 0.16611 -0.04712 0.000001000.00000 108 D50 0.21657 -0.14269 0.000001000.00000 109 D51 0.00875 0.03561 0.000001000.00000 110 D52 -0.09950 0.00654 0.000001000.00000 111 D53 -0.12431 -0.02080 0.000001000.00000 112 D54 0.11285 -0.11613 0.000001000.00000 113 D55 0.08804 -0.14347 0.000001000.00000 114 D56 0.09039 -0.04789 0.000001000.00000 115 D57 0.11332 -0.01604 0.000001000.00000 116 D58 -0.11950 0.13113 0.000001000.00000 117 D59 -0.09657 0.16298 0.000001000.00000 RFO step: Lambda0=3.530885536D-06 Lambda=-4.41690953D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01129696 RMS(Int)= 0.00011332 Iteration 2 RMS(Cart)= 0.00010910 RMS(Int)= 0.00004928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61184 0.00007 0.00000 -0.00092 -0.00088 2.61096 R2 4.00311 -0.00009 0.00000 0.00233 0.00228 4.00539 R3 2.07692 -0.00001 0.00000 -0.00023 -0.00023 2.07669 R4 2.07979 0.00006 0.00000 0.00020 0.00027 2.08006 R5 4.53867 -0.00019 0.00000 0.01143 0.01150 4.55017 R6 2.63979 0.00003 0.00000 0.00120 0.00124 2.64102 R7 2.08236 0.00002 0.00000 -0.00003 -0.00003 2.08233 R8 2.61102 0.00061 0.00000 0.00082 0.00082 2.61184 R9 2.08203 0.00007 0.00000 0.00040 0.00040 2.08243 R10 3.99961 -0.00022 0.00000 0.00983 0.00977 4.00938 R11 2.07657 0.00004 0.00000 0.00014 0.00014 2.07672 R12 2.07979 0.00003 0.00000 0.00025 0.00030 2.08009 R13 4.52703 0.00022 0.00000 0.00789 0.00796 4.53498 R14 2.61347 0.00040 0.00000 -0.00065 -0.00069 2.61278 R15 2.07927 0.00005 0.00000 0.00003 0.00003 2.07930 R16 2.07732 0.00004 0.00000 0.00022 0.00025 2.07757 R17 2.07946 -0.00001 0.00000 -0.00015 -0.00015 2.07932 R18 2.07867 -0.00013 0.00000 -0.00058 -0.00052 2.07815 R19 5.73839 -0.00003 0.00000 0.01746 0.01739 5.75578 R20 5.74632 0.00011 0.00000 -0.00326 -0.00330 5.74302 A1 1.73377 0.00023 0.00000 -0.00014 -0.00024 1.73353 A2 2.09011 0.00004 0.00000 0.00314 0.00316 2.09327 A3 2.12008 -0.00013 0.00000 -0.00315 -0.00312 2.11695 A4 1.57509 0.00018 0.00000 -0.00967 -0.00968 1.56541 A5 1.77924 -0.00017 0.00000 -0.00366 -0.00364 1.77560 A6 1.54727 0.00007 0.00000 0.00271 0.00277 1.55004 A7 2.00261 0.00003 0.00000 0.00027 0.00025 2.00286 A8 1.47467 -0.00011 0.00000 0.00650 0.00657 1.48124 A9 2.11769 -0.00016 0.00000 -0.00199 -0.00198 2.11572 A10 2.08677 0.00007 0.00000 0.00107 0.00107 2.08784 A11 2.06562 0.00007 0.00000 0.00078 0.00077 2.06639 A12 2.11492 -0.00001 0.00000 0.00084 0.00080 2.11572 A13 2.06655 0.00001 0.00000 -0.00066 -0.00065 2.06590 A14 2.08815 0.00000 0.00000 -0.00001 0.00000 2.08816 A15 1.72691 0.00020 0.00000 0.00537 0.00528 1.73218 A16 2.09392 0.00001 0.00000 0.00069 0.00073 2.09465 A17 2.11697 -0.00005 0.00000 -0.00046 -0.00045 2.11652 A18 1.55132 0.00019 0.00000 0.01506 0.01501 1.56633 A19 1.77720 -0.00008 0.00000 -0.00212 -0.00211 1.77508 A20 1.55444 -0.00007 0.00000 -0.00436 -0.00431 1.55012 A21 2.00261 0.00002 0.00000 0.00000 -0.00003 2.00258 A22 1.48687 -0.00005 0.00000 -0.00920 -0.00914 1.47773 A23 1.92023 -0.00012 0.00000 0.00078 0.00066 1.92088 A24 1.57403 -0.00008 0.00000 -0.00200 -0.00200 1.57203 A25 1.58174 0.00022 0.00000 -0.00052 -0.00046 1.58128 A26 2.09257 0.00010 0.00000 0.00123 0.00125 2.09382 A27 2.09784 -0.00012 0.00000 -0.00093 -0.00090 2.09694 A28 2.01130 0.00002 0.00000 0.00043 0.00040 2.01170 A29 1.91909 0.00004 0.00000 -0.00166 -0.00177 1.91732 A30 1.58088 -0.00005 0.00000 -0.00897 -0.00896 1.57193 A31 1.58604 -0.00002 0.00000 0.00525 0.00531 1.59135 A32 2.09123 -0.00004 0.00000 0.00218 0.00216 2.09339 A33 2.09667 0.00002 0.00000 -0.00174 -0.00169 2.09498 A34 2.00955 0.00004 0.00000 0.00202 0.00200 2.01155 A35 1.08316 -0.00020 0.00000 0.00136 0.00130 1.08446 A36 0.76118 -0.00022 0.00000 0.00213 0.00218 0.76336 A37 1.07987 0.00003 0.00000 -0.00377 -0.00383 1.07605 A38 0.76005 0.00002 0.00000 -0.00522 -0.00514 0.75491 D1 1.04035 -0.00005 0.00000 0.00320 0.00317 1.04353 D2 -1.92519 0.00004 0.00000 0.00400 0.00402 -1.92117 D3 2.95335 -0.00009 0.00000 -0.00014 -0.00021 2.95314 D4 -0.01220 -0.00001 0.00000 0.00067 0.00064 -0.01155 D5 -0.60321 -0.00024 0.00000 0.00071 0.00068 -0.60253 D6 2.71443 -0.00016 0.00000 0.00152 0.00153 2.71596 D7 1.49087 -0.00007 0.00000 -0.00190 -0.00201 1.48885 D8 -1.47468 0.00002 0.00000 -0.00109 -0.00116 -1.47584 D9 -0.88488 -0.00008 0.00000 -0.02340 -0.02343 -0.90831 D10 -3.01747 -0.00002 0.00000 -0.02147 -0.02151 -3.03898 D11 1.25591 -0.00006 0.00000 -0.02340 -0.02338 1.23253 D12 -3.03667 -0.00014 0.00000 -0.02551 -0.02552 -3.06220 D13 1.11392 -0.00009 0.00000 -0.02358 -0.02360 1.09032 D14 -0.89588 -0.00012 0.00000 -0.02550 -0.02548 -0.92136 D15 1.23906 -0.00018 0.00000 -0.02613 -0.02612 1.21293 D16 -0.89354 -0.00012 0.00000 -0.02420 -0.02420 -0.91774 D17 -2.90334 -0.00016 0.00000 -0.02612 -0.02608 -2.92941 D18 -1.92408 -0.00015 0.00000 -0.02072 -0.02069 -1.94477 D19 2.26681 -0.00017 0.00000 -0.02460 -0.02456 2.24226 D20 -0.00007 -0.00008 0.00000 0.00249 0.00248 0.00241 D21 -2.96477 -0.00001 0.00000 0.00142 0.00146 -2.96331 D22 2.96755 -0.00017 0.00000 0.00172 0.00167 2.96922 D23 0.00285 -0.00009 0.00000 0.00066 0.00065 0.00350 D24 -1.04749 0.00008 0.00000 0.00472 0.00475 -1.04274 D25 -2.95487 0.00005 0.00000 0.00346 0.00352 -2.95135 D26 0.59967 0.00011 0.00000 0.00279 0.00281 0.60248 D27 -1.49231 0.00010 0.00000 0.00152 0.00162 -1.49068 D28 1.91505 0.00001 0.00000 0.00574 0.00572 1.92077 D29 0.00767 -0.00003 0.00000 0.00447 0.00449 0.01216 D30 -2.72098 0.00004 0.00000 0.00381 0.00378 -2.71719 D31 1.47024 0.00002 0.00000 0.00254 0.00260 1.47283 D32 0.92483 -0.00008 0.00000 -0.02434 -0.02435 0.90048 D33 3.05619 -0.00004 0.00000 -0.02369 -0.02369 3.03249 D34 -1.21563 -0.00002 0.00000 -0.02329 -0.02333 -1.23896 D35 3.07759 -0.00003 0.00000 -0.02239 -0.02238 3.05520 D36 -1.07424 0.00002 0.00000 -0.02174 -0.02173 -1.09597 D37 0.93713 0.00004 0.00000 -0.02134 -0.02136 0.91576 D38 -1.19669 -0.00004 0.00000 -0.02353 -0.02353 -1.22023 D39 0.93466 0.00001 0.00000 -0.02288 -0.02288 0.91178 D40 2.94603 0.00003 0.00000 -0.02248 -0.02251 2.92352 D41 1.95695 0.00007 0.00000 -0.01845 -0.01849 1.93846 D42 -2.22826 0.00006 0.00000 -0.01873 -0.01880 -2.24707 D43 -0.02251 -0.00003 0.00000 0.02701 0.02700 0.00449 D44 1.77059 -0.00009 0.00000 0.01572 0.01564 1.78623 D45 -1.82486 -0.00004 0.00000 0.02239 0.02237 -1.80249 D46 -1.80842 0.00010 0.00000 0.02839 0.02844 -1.77998 D47 -0.01533 0.00004 0.00000 0.01710 0.01709 0.00176 D48 2.67241 0.00009 0.00000 0.02377 0.02381 2.69623 D49 1.77577 0.00010 0.00000 0.02641 0.02641 1.80218 D50 -2.71432 0.00004 0.00000 0.01512 0.01505 -2.69927 D51 -0.02658 0.00010 0.00000 0.02179 0.02178 -0.00480 D52 -1.98505 0.00003 0.00000 -0.00034 -0.00025 -1.98530 D53 -2.08718 0.00003 0.00000 -0.01181 -0.01168 -2.09886 D54 1.57953 0.00002 0.00000 -0.00245 -0.00242 1.57711 D55 1.47740 0.00001 0.00000 -0.01391 -0.01386 1.46355 D56 1.98614 0.00003 0.00000 0.00092 0.00083 1.98697 D57 2.11059 -0.00004 0.00000 -0.01221 -0.01234 2.09824 D58 -1.58910 0.00007 0.00000 0.00740 0.00735 -1.58174 D59 -1.46465 -0.00001 0.00000 -0.00573 -0.00582 -1.47047 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.045856 0.001800 NO RMS Displacement 0.011297 0.001200 NO Predicted change in Energy=-2.070568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531308 1.262984 0.811498 2 6 0 -2.632522 0.631795 0.265689 3 6 0 -2.748516 -0.760910 0.276463 4 6 0 -1.767183 -1.557250 0.836020 5 6 0 -0.124641 -0.975304 -0.374308 6 6 0 -0.011819 0.402619 -0.389947 7 1 0 -1.372498 2.336442 0.637922 8 1 0 -1.024040 0.859969 1.701351 9 1 0 -3.352386 1.212977 -0.332855 10 1 0 -3.553494 -1.223855 -0.316866 11 1 0 -1.785752 -2.644731 0.678757 12 1 0 -1.201436 -1.229458 1.721516 13 1 0 0.551798 -1.575062 0.252928 14 1 0 -0.557398 -1.503655 -1.235849 15 1 0 0.755557 0.897828 0.223748 16 1 0 -0.350999 0.972722 -1.267045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381658 0.000000 3 C 2.421571 1.397568 0.000000 4 C 2.830187 2.421984 1.382127 0.000000 5 C 2.897376 3.046610 2.711860 2.121673 0.000000 6 C 2.119563 2.711174 3.047526 2.902652 1.382623 7 H 1.098936 2.152217 3.408470 3.918655 3.680954 8 H 1.100718 2.168041 2.762494 2.672828 2.912990 9 H 2.151365 1.101922 2.152245 3.399014 3.899825 10 H 3.398060 2.151976 1.101975 2.152023 3.438329 11 H 3.918240 3.409292 2.153495 1.098950 2.579772 12 H 2.673802 2.762554 2.168219 1.100737 2.369928 13 H 3.564525 3.874309 3.399334 2.391231 1.100320 14 H 3.576930 3.334802 2.764011 2.399811 1.099402 15 H 2.389255 3.398766 3.877204 3.573024 2.154308 16 H 2.407846 2.769630 3.337062 3.581789 2.154768 6 7 8 9 10 6 C 0.000000 7 H 2.578301 0.000000 8 H 2.367972 1.852641 0.000000 9 H 3.437926 2.474780 3.111881 0.000000 10 H 3.897977 4.282999 3.848852 2.445170 0.000000 11 H 3.684469 4.998453 3.729454 4.284813 2.476906 12 H 2.921839 3.730829 2.097042 3.848704 3.112429 13 H 2.154571 4.376186 3.242001 4.833111 4.159499 14 H 2.155711 4.349914 3.798897 4.000932 3.146333 15 H 1.100327 2.601878 2.313376 4.157442 4.833397 16 H 1.099709 2.555796 3.045828 3.152580 3.997970 11 12 13 14 15 11 H 0.000000 12 H 1.852503 0.000000 13 H 2.605698 2.313011 0.000000 14 H 2.544921 3.039075 1.857921 0.000000 15 H 4.383492 3.255530 2.481442 3.101837 0.000000 16 H 4.350934 3.808456 3.101059 2.485160 1.858101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367976 -1.417783 0.513399 2 6 0 1.247015 -0.712492 -0.285872 3 6 0 1.262371 0.684990 -0.288104 4 6 0 0.400708 1.412214 0.511245 5 6 0 -1.449151 0.705701 -0.250569 6 6 0 -1.463733 -0.676842 -0.253669 7 1 0 0.247298 -2.500990 0.372823 8 1 0 0.075402 -1.046587 1.507479 9 1 0 1.831216 -1.244198 -1.054137 10 1 0 1.855575 1.200842 -1.060343 11 1 0 0.301245 2.497170 0.367474 12 1 0 0.102708 1.050277 1.507146 13 1 0 -1.985510 1.259246 0.534677 14 1 0 -1.287675 1.258253 -1.187210 15 1 0 -2.013200 -1.222033 0.528362 16 1 0 -1.318173 -1.226708 -1.194849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735208 3.8570966 2.4528743 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1828840083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000466 -0.000335 -0.001557 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111657882446 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352049 0.000146853 0.000003340 2 6 -0.000005764 0.000157118 0.000139977 3 6 0.000397154 -0.000623266 0.000322829 4 6 -0.000780292 0.000443998 -0.000100365 5 6 0.000299979 0.000015427 0.000034140 6 6 0.000393551 -0.000310576 -0.000195973 7 1 0.000119853 -0.000028852 -0.000011464 8 1 0.000002671 -0.000043697 -0.000012597 9 1 0.000074463 -0.000064412 -0.000077726 10 1 0.000089147 0.000009782 0.000034858 11 1 0.000015797 0.000096868 -0.000036034 12 1 0.000008784 0.000052180 -0.000073220 13 1 -0.000038429 0.000014593 -0.000030433 14 1 0.000032641 0.000088176 -0.000198067 15 1 -0.000012408 0.000035265 -0.000035521 16 1 -0.000245097 0.000010545 0.000236255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780292 RMS 0.000217384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758650 RMS 0.000088721 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06540 0.00176 0.01105 0.02061 0.02216 Eigenvalues --- 0.02327 0.02366 0.02883 0.03140 0.04429 Eigenvalues --- 0.04517 0.04857 0.05135 0.06490 0.06557 Eigenvalues --- 0.06929 0.07060 0.07309 0.07555 0.07683 Eigenvalues --- 0.08547 0.08910 0.09747 0.12045 0.15804 Eigenvalues --- 0.15863 0.16214 0.18287 0.30048 0.31157 Eigenvalues --- 0.35706 0.36378 0.36422 0.36426 0.36515 Eigenvalues --- 0.36827 0.36923 0.38631 0.39899 0.43218 Eigenvalues --- 0.51003 0.633121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D26 1 0.43534 0.42624 0.27696 0.24772 -0.18064 D5 D6 D30 D59 D48 1 0.17496 0.16347 -0.16150 0.15991 0.15871 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07303 -0.09826 0.00034 -0.06540 2 R2 -0.32341 0.43534 0.00002 0.00176 3 R3 -0.00579 -0.00384 -0.00003 0.01105 4 R4 -0.00429 -0.00529 -0.00010 0.02061 5 R5 -0.03492 0.24772 0.00001 0.02216 6 R6 -0.03754 0.04784 0.00014 0.02327 7 R7 -0.01273 0.00003 -0.00003 0.02366 8 R8 0.07211 -0.10794 0.00010 0.02883 9 R9 -0.01275 0.00051 -0.00003 0.03140 10 R10 -0.32120 0.42624 0.00003 0.04429 11 R11 -0.00579 -0.00333 -0.00015 0.04517 12 R12 -0.00475 -0.00579 -0.00011 0.04857 13 R13 -0.02719 0.27696 -0.00001 0.05135 14 R14 0.10149 -0.15698 0.00005 0.06490 15 R15 -0.00604 -0.01070 -0.00006 0.06557 16 R16 -0.00113 -0.00041 -0.00005 0.06929 17 R17 -0.00605 -0.01069 -0.00002 0.07060 18 R18 -0.00106 -0.00370 -0.00007 0.07309 19 R19 0.16353 0.00485 -0.00004 0.07555 20 R20 0.16730 0.04101 -0.00001 0.07683 21 A1 0.03607 -0.05108 0.00006 0.08547 22 A2 -0.03243 0.01725 0.00016 0.08910 23 A3 -0.02485 0.04414 -0.00005 0.09747 24 A4 0.04412 -0.01369 -0.00016 0.12045 25 A5 0.02621 -0.01442 0.00011 0.15804 26 A6 0.13618 -0.11750 0.00001 0.15863 27 A7 -0.02015 0.01131 0.00007 0.16214 28 A8 0.00788 -0.01622 -0.00003 0.18287 29 A9 -0.00510 0.04200 -0.00003 0.30048 30 A10 -0.00236 0.00232 0.00008 0.31157 31 A11 0.01334 -0.04193 0.00020 0.35706 32 A12 -0.00583 0.04790 -0.00003 0.36378 33 A13 0.01373 -0.04308 -0.00004 0.36422 34 A14 -0.00196 -0.00123 -0.00003 0.36426 35 A15 0.03344 -0.06001 0.00005 0.36515 36 A16 -0.03207 0.00512 0.00000 0.36827 37 A17 -0.02220 0.05256 -0.00007 0.36923 38 A18 0.03906 -0.02507 -0.00011 0.38631 39 A19 0.03024 0.00368 -0.00006 0.39899 40 A20 0.13402 -0.10848 -0.00050 0.43218 41 A21 -0.02242 0.00840 -0.00054 0.51003 42 A22 0.01434 0.00291 -0.00013 0.63312 43 A23 0.02102 0.00827 0.000001000.00000 44 A24 0.04253 -0.08361 0.000001000.00000 45 A25 0.14094 -0.05539 0.000001000.00000 46 A26 -0.03962 0.01236 0.000001000.00000 47 A27 -0.06049 0.04578 0.000001000.00000 48 A28 0.01743 -0.00555 0.000001000.00000 49 A29 0.01398 -0.00701 0.000001000.00000 50 A30 0.04996 -0.08828 0.000001000.00000 51 A31 0.13850 -0.07536 0.000001000.00000 52 A32 -0.03907 0.02581 0.000001000.00000 53 A33 -0.05461 0.05551 0.000001000.00000 54 A34 0.01021 -0.01149 0.000001000.00000 55 A35 -0.14298 0.08667 0.000001000.00000 56 A36 -0.10644 0.07270 0.000001000.00000 57 A37 -0.14071 0.10342 0.000001000.00000 58 A38 -0.10390 0.08628 0.000001000.00000 59 D1 -0.04556 0.01276 0.000001000.00000 60 D2 -0.08591 0.00128 0.000001000.00000 61 D3 -0.00186 -0.03239 0.000001000.00000 62 D4 -0.04221 -0.04387 0.000001000.00000 63 D5 -0.22468 0.17496 0.000001000.00000 64 D6 -0.26503 0.16347 0.000001000.00000 65 D7 -0.03872 -0.00455 0.000001000.00000 66 D8 -0.07907 -0.01603 0.000001000.00000 67 D9 0.02403 0.02653 0.000001000.00000 68 D10 0.04200 0.03775 0.000001000.00000 69 D11 0.02911 0.05212 0.000001000.00000 70 D12 0.03725 0.03106 0.000001000.00000 71 D13 0.05522 0.04227 0.000001000.00000 72 D14 0.04233 0.05665 0.000001000.00000 73 D15 0.02603 0.04635 0.000001000.00000 74 D16 0.04401 0.05756 0.000001000.00000 75 D17 0.03112 0.07194 0.000001000.00000 76 D18 0.01040 0.06828 0.000001000.00000 77 D19 0.04819 0.04853 0.000001000.00000 78 D20 -0.00042 0.01106 0.000001000.00000 79 D21 -0.03890 -0.01185 0.000001000.00000 80 D22 0.03793 0.02665 0.000001000.00000 81 D23 -0.00055 0.00373 0.000001000.00000 82 D24 0.04902 -0.02541 0.000001000.00000 83 D25 0.00195 0.00838 0.000001000.00000 84 D26 0.22442 -0.18064 0.000001000.00000 85 D27 0.04345 -0.00319 0.000001000.00000 86 D28 0.08953 -0.00627 0.000001000.00000 87 D29 0.04246 0.02752 0.000001000.00000 88 D30 0.26493 -0.16150 0.000001000.00000 89 D31 0.08396 0.01595 0.000001000.00000 90 D32 -0.02149 -0.01393 0.000001000.00000 91 D33 -0.04142 -0.03468 0.000001000.00000 92 D34 -0.02258 -0.04160 0.000001000.00000 93 D35 -0.03398 -0.02857 0.000001000.00000 94 D36 -0.05392 -0.04932 0.000001000.00000 95 D37 -0.03508 -0.05624 0.000001000.00000 96 D38 -0.02535 -0.04345 0.000001000.00000 97 D39 -0.04528 -0.06421 0.000001000.00000 98 D40 -0.02645 -0.07113 0.000001000.00000 99 D41 -0.00561 -0.06287 0.000001000.00000 100 D42 -0.04305 -0.05512 0.000001000.00000 101 D43 -0.00129 -0.00634 0.000001000.00000 102 D44 0.05147 -0.10907 0.000001000.00000 103 D45 -0.15784 0.06526 0.000001000.00000 104 D46 -0.04907 0.08710 0.000001000.00000 105 D47 0.00368 -0.01562 0.000001000.00000 106 D48 -0.20562 0.15871 0.000001000.00000 107 D49 0.16030 -0.04741 0.000001000.00000 108 D50 0.21305 -0.15013 0.000001000.00000 109 D51 0.00374 0.02420 0.000001000.00000 110 D52 -0.09887 0.01337 0.000001000.00000 111 D53 -0.12190 -0.01319 0.000001000.00000 112 D54 0.11378 -0.11868 0.000001000.00000 113 D55 0.09075 -0.14523 0.000001000.00000 114 D56 0.09022 -0.04121 0.000001000.00000 115 D57 0.11561 -0.01480 0.000001000.00000 116 D58 -0.12088 0.13349 0.000001000.00000 117 D59 -0.09549 0.15991 0.000001000.00000 RFO step: Lambda0=1.810472167D-06 Lambda=-5.22452823D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121389 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 -0.00010 0.00000 0.00062 0.00062 2.61157 R2 4.00539 0.00016 0.00000 -0.00121 -0.00121 4.00419 R3 2.07669 -0.00001 0.00000 0.00000 0.00000 2.07669 R4 2.08006 0.00003 0.00000 0.00009 0.00009 2.08015 R5 4.55017 -0.00002 0.00000 -0.00375 -0.00375 4.54642 R6 2.64102 0.00011 0.00000 0.00004 0.00004 2.64106 R7 2.08233 -0.00004 0.00000 -0.00017 -0.00017 2.08216 R8 2.61184 -0.00076 0.00000 -0.00124 -0.00124 2.61060 R9 2.08243 -0.00009 0.00000 -0.00026 -0.00026 2.08217 R10 4.00938 0.00014 0.00000 -0.00068 -0.00068 4.00870 R11 2.07672 -0.00009 0.00000 -0.00023 -0.00023 2.07649 R12 2.08009 -0.00004 0.00000 -0.00003 -0.00003 2.08006 R13 4.53498 0.00015 0.00000 -0.00074 -0.00074 4.53425 R14 2.61278 -0.00021 0.00000 0.00080 0.00080 2.61358 R15 2.07930 -0.00005 0.00000 -0.00017 -0.00017 2.07913 R16 2.07757 0.00003 0.00000 0.00018 0.00018 2.07775 R17 2.07932 -0.00001 0.00000 -0.00007 -0.00007 2.07925 R18 2.07815 -0.00007 0.00000 -0.00001 -0.00001 2.07814 R19 5.75578 -0.00001 0.00000 -0.00113 -0.00114 5.75465 R20 5.74302 0.00000 0.00000 -0.00104 -0.00104 5.74198 A1 1.73353 -0.00002 0.00000 0.00042 0.00042 1.73395 A2 2.09327 0.00008 0.00000 0.00060 0.00060 2.09387 A3 2.11695 -0.00004 0.00000 -0.00055 -0.00055 2.11640 A4 1.56541 0.00000 0.00000 -0.00127 -0.00127 1.56414 A5 1.77560 -0.00006 0.00000 -0.00101 -0.00102 1.77458 A6 1.55004 0.00001 0.00000 0.00075 0.00075 1.55079 A7 2.00286 -0.00001 0.00000 -0.00015 -0.00015 2.00271 A8 1.48124 -0.00004 0.00000 0.00020 0.00020 1.48145 A9 2.11572 -0.00005 0.00000 -0.00025 -0.00025 2.11547 A10 2.08784 0.00005 0.00000 0.00010 0.00010 2.08794 A11 2.06639 -0.00002 0.00000 -0.00004 -0.00004 2.06635 A12 2.11572 0.00006 0.00000 -0.00021 -0.00021 2.11552 A13 2.06590 0.00001 0.00000 0.00033 0.00033 2.06623 A14 2.08816 -0.00007 0.00000 -0.00024 -0.00024 2.08792 A15 1.73218 0.00010 0.00000 0.00161 0.00161 1.73380 A16 2.09465 -0.00006 0.00000 -0.00016 -0.00016 2.09450 A17 2.11652 0.00004 0.00000 -0.00022 -0.00022 2.11630 A18 1.56633 0.00007 0.00000 0.00158 0.00158 1.56792 A19 1.77508 -0.00005 0.00000 -0.00077 -0.00077 1.77432 A20 1.55012 -0.00007 0.00000 -0.00031 -0.00031 1.54981 A21 2.00258 0.00003 0.00000 0.00013 0.00013 2.00271 A22 1.47773 -0.00004 0.00000 -0.00089 -0.00089 1.47684 A23 1.92088 -0.00006 0.00000 -0.00036 -0.00036 1.92053 A24 1.57203 0.00003 0.00000 0.00125 0.00125 1.57329 A25 1.58128 0.00001 0.00000 -0.00012 -0.00012 1.58116 A26 2.09382 0.00002 0.00000 0.00066 0.00066 2.09449 A27 2.09694 -0.00001 0.00000 -0.00136 -0.00136 2.09558 A28 2.01170 0.00000 0.00000 0.00043 0.00043 2.01213 A29 1.91732 0.00000 0.00000 -0.00004 -0.00004 1.91728 A30 1.57193 0.00000 0.00000 0.00119 0.00119 1.57312 A31 1.59135 -0.00007 0.00000 -0.00146 -0.00146 1.58989 A32 2.09339 0.00004 0.00000 0.00099 0.00099 2.09437 A33 2.09498 -0.00001 0.00000 -0.00118 -0.00118 2.09379 A34 2.01155 0.00000 0.00000 0.00036 0.00036 2.01191 A35 1.08446 0.00000 0.00000 -0.00001 -0.00001 1.08445 A36 0.76336 -0.00001 0.00000 -0.00007 -0.00007 0.76329 A37 1.07605 0.00009 0.00000 0.00102 0.00102 1.07707 A38 0.75491 0.00008 0.00000 0.00078 0.00078 0.75569 D1 1.04353 0.00000 0.00000 -0.00002 -0.00002 1.04351 D2 -1.92117 0.00004 0.00000 0.00120 0.00120 -1.91997 D3 2.95314 -0.00006 0.00000 -0.00074 -0.00074 2.95240 D4 -0.01155 -0.00002 0.00000 0.00048 0.00048 -0.01108 D5 -0.60253 0.00001 0.00000 -0.00105 -0.00105 -0.60358 D6 2.71596 0.00005 0.00000 0.00017 0.00017 2.71613 D7 1.48885 -0.00001 0.00000 -0.00020 -0.00020 1.48865 D8 -1.47584 0.00003 0.00000 0.00102 0.00102 -1.47482 D9 -0.90831 0.00006 0.00000 -0.00155 -0.00155 -0.90986 D10 -3.03898 0.00002 0.00000 -0.00313 -0.00313 -3.04211 D11 1.23253 0.00003 0.00000 -0.00350 -0.00350 1.22903 D12 -3.06220 0.00001 0.00000 -0.00201 -0.00201 -3.06421 D13 1.09032 -0.00003 0.00000 -0.00359 -0.00359 1.08673 D14 -0.92136 -0.00003 0.00000 -0.00396 -0.00396 -0.92532 D15 1.21293 0.00002 0.00000 -0.00195 -0.00195 1.21098 D16 -0.91774 -0.00002 0.00000 -0.00353 -0.00353 -0.92126 D17 -2.92941 -0.00002 0.00000 -0.00390 -0.00390 -2.93331 D18 -1.94477 0.00004 0.00000 -0.00330 -0.00330 -1.94807 D19 2.24226 -0.00005 0.00000 -0.00403 -0.00403 2.23823 D20 0.00241 -0.00003 0.00000 -0.00018 -0.00018 0.00223 D21 -2.96331 0.00000 0.00000 0.00060 0.00060 -2.96271 D22 2.96922 -0.00007 0.00000 -0.00137 -0.00137 2.96785 D23 0.00350 -0.00004 0.00000 -0.00059 -0.00059 0.00291 D24 -1.04274 0.00000 0.00000 0.00087 0.00087 -1.04187 D25 -2.95135 0.00001 0.00000 0.00078 0.00078 -2.95057 D26 0.60248 -0.00002 0.00000 0.00145 0.00145 0.60393 D27 -1.49068 0.00002 0.00000 0.00068 0.00068 -1.49000 D28 1.92077 -0.00003 0.00000 0.00013 0.00013 1.92091 D29 0.01216 -0.00001 0.00000 0.00005 0.00005 0.01221 D30 -2.71719 -0.00004 0.00000 0.00072 0.00072 -2.71647 D31 1.47283 -0.00001 0.00000 -0.00005 -0.00005 1.47278 D32 0.90048 0.00003 0.00000 -0.00204 -0.00204 0.89844 D33 3.03249 0.00005 0.00000 -0.00086 -0.00086 3.03164 D34 -1.23896 0.00005 0.00000 -0.00041 -0.00041 -1.23937 D35 3.05520 -0.00001 0.00000 -0.00189 -0.00189 3.05331 D36 -1.09597 0.00001 0.00000 -0.00071 -0.00071 -1.09668 D37 0.91576 0.00001 0.00000 -0.00026 -0.00026 0.91550 D38 -1.22023 0.00000 0.00000 -0.00188 -0.00188 -1.22211 D39 0.91178 0.00002 0.00000 -0.00070 -0.00070 0.91108 D40 2.92352 0.00002 0.00000 -0.00026 -0.00026 2.92326 D41 1.93846 0.00009 0.00000 0.00033 0.00033 1.93880 D42 -2.24707 0.00003 0.00000 0.00005 0.00005 -2.24701 D43 0.00449 0.00002 0.00000 0.00237 0.00237 0.00686 D44 1.78623 0.00004 0.00000 0.00433 0.00433 1.79055 D45 -1.80249 0.00011 0.00000 0.00484 0.00484 -1.79765 D46 -1.77998 0.00001 0.00000 0.00070 0.00070 -1.77928 D47 0.00176 0.00003 0.00000 0.00266 0.00266 0.00441 D48 2.69623 0.00010 0.00000 0.00317 0.00317 2.69939 D49 1.80218 -0.00001 0.00000 0.00128 0.00128 1.80347 D50 -2.69927 0.00000 0.00000 0.00324 0.00324 -2.69602 D51 -0.00480 0.00008 0.00000 0.00375 0.00375 -0.00105 D52 -1.98530 0.00007 0.00000 0.00086 0.00086 -1.98444 D53 -2.09886 0.00008 0.00000 0.00070 0.00070 -2.09816 D54 1.57711 0.00004 0.00000 0.00134 0.00134 1.57845 D55 1.46355 0.00005 0.00000 0.00118 0.00118 1.46473 D56 1.98697 -0.00004 0.00000 -0.00131 -0.00131 1.98567 D57 2.09824 -0.00006 0.00000 -0.00339 -0.00339 2.09485 D58 -1.58174 0.00004 0.00000 -0.00064 -0.00064 -1.58239 D59 -1.47047 0.00002 0.00000 -0.00273 -0.00273 -1.47320 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.006909 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.706770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530786 1.262626 0.811748 2 6 0 -2.632720 0.631900 0.266028 3 6 0 -2.748946 -0.760810 0.276530 4 6 0 -1.767734 -1.556840 0.835120 5 6 0 -0.123771 -0.975620 -0.372992 6 6 0 -0.011941 0.402796 -0.389768 7 1 0 -1.370704 2.335908 0.638261 8 1 0 -1.024292 0.859165 1.701898 9 1 0 -3.351990 1.213188 -0.332964 10 1 0 -3.553674 -1.223789 -0.316852 11 1 0 -1.786107 -2.644082 0.677018 12 1 0 -1.202531 -1.229553 1.721130 13 1 0 0.552740 -1.574920 0.254447 14 1 0 -0.555876 -1.503781 -1.235098 15 1 0 0.756348 0.899873 0.221201 16 1 0 -0.354655 0.971051 -1.266683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381986 0.000000 3 C 2.421707 1.397590 0.000000 4 C 2.829502 2.421291 1.381472 0.000000 5 C 2.897076 3.047506 2.712852 2.121312 0.000000 6 C 2.118925 2.711280 3.047807 2.902298 1.383047 7 H 1.098935 2.152878 3.408821 3.917892 3.680176 8 H 1.100766 2.168044 2.762323 2.672282 2.912481 9 H 2.151649 1.101834 2.152165 3.398139 3.900498 10 H 3.398246 2.152089 1.101834 2.151173 3.439328 11 H 3.917361 3.408478 2.152711 1.098831 2.578692 12 H 2.673141 2.761842 2.167484 1.100720 2.369293 13 H 3.564174 3.875221 3.400646 2.392093 1.100230 14 H 3.576735 3.335834 2.765245 2.399420 1.099498 15 H 2.389837 3.399942 3.879178 3.575378 2.155261 16 H 2.405863 2.766551 3.333689 3.578352 2.154419 6 7 8 9 10 6 C 0.000000 7 H 2.576821 0.000000 8 H 2.368163 1.852592 0.000000 9 H 3.437425 2.475737 3.111941 0.000000 10 H 3.898073 4.283578 3.848613 2.445362 0.000000 11 H 3.683635 4.997436 3.728738 4.283759 2.475743 12 H 2.921978 3.730067 2.096398 3.847917 3.111475 13 H 2.155281 4.375103 3.241437 4.833789 4.160807 14 H 2.155338 4.349325 3.798536 4.001752 3.147755 15 H 1.100290 2.600094 2.316204 4.157368 4.834846 16 H 1.099703 2.554213 3.045227 3.148727 3.994149 11 12 13 14 15 11 H 0.000000 12 H 1.852464 0.000000 13 H 2.606124 2.313312 0.000000 14 H 2.543608 3.038527 1.858181 0.000000 15 H 4.385370 3.259057 2.483377 3.101660 0.000000 16 H 4.346979 3.806387 3.101479 2.483200 1.858277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366117 -1.417872 0.513456 2 6 0 1.246777 -0.713548 -0.285450 3 6 0 1.263458 0.683941 -0.287686 4 6 0 0.402016 1.411401 0.510553 5 6 0 -1.449026 0.707244 -0.249558 6 6 0 -1.464060 -0.675713 -0.254329 7 1 0 0.243364 -2.500860 0.373006 8 1 0 0.074294 -1.046151 1.507613 9 1 0 1.830124 -1.245722 -1.053912 10 1 0 1.857109 1.199484 -1.059588 11 1 0 0.303129 2.496215 0.366224 12 1 0 0.103983 1.050036 1.506633 13 1 0 -1.985184 1.260601 0.535832 14 1 0 -1.287516 1.259630 -1.186403 15 1 0 -2.015698 -1.222565 0.524957 16 1 0 -1.315303 -1.223395 -1.196276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751335 3.8567849 2.4527700 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1869697665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000108 0.000441 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111656427203 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393227 -0.000045284 -0.000064475 2 6 0.000198062 0.000211488 0.000153794 3 6 -0.000047077 0.000041382 -0.000045900 4 6 -0.000061176 -0.000039822 0.000264393 5 6 0.000155716 0.000369187 -0.000010341 6 6 0.000152431 -0.000579892 -0.000138732 7 1 0.000040253 -0.000036423 -0.000013202 8 1 -0.000001452 -0.000023441 -0.000022493 9 1 0.000030525 -0.000017397 -0.000057718 10 1 -0.000036100 0.000018647 -0.000028864 11 1 0.000030102 -0.000030534 -0.000008905 12 1 0.000048953 0.000027600 -0.000017506 13 1 -0.000010009 0.000040980 -0.000031714 14 1 0.000056307 0.000040790 -0.000127954 15 1 -0.000057739 -0.000026672 -0.000000300 16 1 -0.000105569 0.000049390 0.000149917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579892 RMS 0.000142144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466719 RMS 0.000062707 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05870 0.00061 0.01035 0.01817 0.02200 Eigenvalues --- 0.02220 0.02356 0.02739 0.03127 0.04410 Eigenvalues --- 0.04463 0.04865 0.05138 0.06464 0.06550 Eigenvalues --- 0.06922 0.07054 0.07276 0.07543 0.07681 Eigenvalues --- 0.08514 0.08798 0.09743 0.11970 0.15760 Eigenvalues --- 0.15853 0.16180 0.18314 0.30049 0.31159 Eigenvalues --- 0.35802 0.36378 0.36424 0.36430 0.36528 Eigenvalues --- 0.36827 0.36930 0.38682 0.39907 0.43888 Eigenvalues --- 0.50852 0.633571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R13 R5 D48 1 0.43598 0.43456 0.27187 0.23749 0.19831 D5 D26 D6 D30 D55 1 0.17279 -0.17178 0.17030 -0.15699 -0.14921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07288 -0.09639 0.00023 -0.05870 2 R2 -0.32317 0.43456 -0.00002 0.00061 3 R3 -0.00578 -0.00430 -0.00006 0.01035 4 R4 -0.00433 -0.00563 0.00007 0.01817 5 R5 -0.03389 0.23749 0.00004 0.02200 6 R6 -0.03743 0.04954 -0.00001 0.02220 7 R7 -0.01268 -0.00129 -0.00001 0.02356 8 R8 0.07248 -0.10552 0.00005 0.02739 9 R9 -0.01268 -0.00040 -0.00003 0.03127 10 R10 -0.32108 0.43598 0.00004 0.04410 11 R11 -0.00574 -0.00382 0.00001 0.04463 12 R12 -0.00475 -0.00505 0.00001 0.04865 13 R13 -0.02693 0.27187 0.00001 0.05138 14 R14 0.10118 -0.14668 0.00005 0.06464 15 R15 -0.00600 -0.01122 0.00001 0.06550 16 R16 -0.00121 0.00023 -0.00002 0.06922 17 R17 -0.00603 -0.01094 0.00002 0.07054 18 R18 -0.00118 -0.00308 -0.00007 0.07276 19 R19 0.16387 0.00800 -0.00001 0.07543 20 R20 0.16760 0.02631 0.00001 0.07681 21 A1 0.03593 -0.04716 0.00008 0.08514 22 A2 -0.03251 0.02025 0.00008 0.08798 23 A3 -0.02481 0.04132 -0.00006 0.09743 24 A4 0.04435 -0.02920 -0.00011 0.11970 25 A5 0.02647 -0.02132 0.00002 0.15760 26 A6 0.13601 -0.11503 0.00000 0.15853 27 A7 -0.02011 0.01110 0.00006 0.16180 28 A8 0.00775 -0.00695 0.00009 0.18314 29 A9 -0.00508 0.04142 0.00000 0.30049 30 A10 -0.00235 0.00101 -0.00003 0.31159 31 A11 0.01339 -0.04141 -0.00015 0.35802 32 A12 -0.00574 0.04582 0.00000 0.36378 33 A13 0.01364 -0.04126 0.00002 0.36424 34 A14 -0.00191 -0.00165 0.00003 0.36430 35 A15 0.03304 -0.04745 -0.00008 0.36528 36 A16 -0.03206 0.00801 0.00000 0.36827 37 A17 -0.02229 0.04876 0.00004 0.36930 38 A18 0.03865 -0.00691 0.00012 0.38682 39 A19 0.03044 -0.00285 0.00003 0.39907 40 A20 0.13409 -0.11490 0.00036 0.43888 41 A21 -0.02241 0.00903 -0.00032 0.50852 42 A22 0.01459 -0.00765 -0.00024 0.63357 43 A23 0.02110 0.00781 0.000001000.00000 44 A24 0.04219 -0.07860 0.000001000.00000 45 A25 0.14102 -0.06302 0.000001000.00000 46 A26 -0.03981 0.02056 0.000001000.00000 47 A27 -0.06008 0.03522 0.000001000.00000 48 A28 0.01714 -0.00144 0.000001000.00000 49 A29 0.01404 -0.01073 0.000001000.00000 50 A30 0.04955 -0.08641 0.000001000.00000 51 A31 0.13887 -0.08065 0.000001000.00000 52 A32 -0.03927 0.03656 0.000001000.00000 53 A33 -0.05420 0.04275 0.000001000.00000 54 A34 0.01008 -0.00594 0.000001000.00000 55 A35 -0.14303 0.09353 0.000001000.00000 56 A36 -0.10645 0.07877 0.000001000.00000 57 A37 -0.14104 0.10745 0.000001000.00000 58 A38 -0.10416 0.08686 0.000001000.00000 59 D1 -0.04558 0.01548 0.000001000.00000 60 D2 -0.08621 0.01299 0.000001000.00000 61 D3 -0.00167 -0.03432 0.000001000.00000 62 D4 -0.04229 -0.03681 0.000001000.00000 63 D5 -0.22435 0.17279 0.000001000.00000 64 D6 -0.26498 0.17030 0.000001000.00000 65 D7 -0.03862 -0.00793 0.000001000.00000 66 D8 -0.07925 -0.01042 0.000001000.00000 67 D9 0.02447 -0.00029 0.000001000.00000 68 D10 0.04275 -0.00061 0.000001000.00000 69 D11 0.02996 0.00819 0.000001000.00000 70 D12 0.03776 0.00187 0.000001000.00000 71 D13 0.05604 0.00156 0.000001000.00000 72 D14 0.04325 0.01035 0.000001000.00000 73 D15 0.02663 0.01726 0.000001000.00000 74 D16 0.04491 0.01694 0.000001000.00000 75 D17 0.03212 0.02574 0.000001000.00000 76 D18 0.01123 0.02743 0.000001000.00000 77 D19 0.04915 0.00351 0.000001000.00000 78 D20 -0.00034 0.01249 0.000001000.00000 79 D21 -0.03899 -0.00593 0.000001000.00000 80 D22 0.03827 0.01903 0.000001000.00000 81 D23 -0.00039 0.00061 0.000001000.00000 82 D24 0.04883 -0.01601 0.000001000.00000 83 D25 0.00181 0.01621 0.000001000.00000 84 D26 0.22403 -0.17178 0.000001000.00000 85 D27 0.04329 0.00281 0.000001000.00000 86 D28 0.08949 -0.00122 0.000001000.00000 87 D29 0.04247 0.03100 0.000001000.00000 88 D30 0.26469 -0.15699 0.000001000.00000 89 D31 0.08396 0.01760 0.000001000.00000 90 D32 -0.02102 -0.04548 0.000001000.00000 91 D33 -0.04122 -0.05527 0.000001000.00000 92 D34 -0.02246 -0.05819 0.000001000.00000 93 D35 -0.03353 -0.05473 0.000001000.00000 94 D36 -0.05373 -0.06452 0.000001000.00000 95 D37 -0.03497 -0.06743 0.000001000.00000 96 D38 -0.02501 -0.07074 0.000001000.00000 97 D39 -0.04522 -0.08053 0.000001000.00000 98 D40 -0.02646 -0.08345 0.000001000.00000 99 D41 -0.00567 -0.07222 0.000001000.00000 100 D42 -0.04304 -0.06296 0.000001000.00000 101 D43 -0.00179 0.02766 0.000001000.00000 102 D44 0.05043 -0.06999 0.000001000.00000 103 D45 -0.15891 0.11492 0.000001000.00000 104 D46 -0.04914 0.11105 0.000001000.00000 105 D47 0.00307 0.01340 0.000001000.00000 106 D48 -0.20626 0.19831 0.000001000.00000 107 D49 0.15999 -0.02871 0.000001000.00000 108 D50 0.21221 -0.12636 0.000001000.00000 109 D51 0.00287 0.05856 0.000001000.00000 110 D52 -0.09887 0.02153 0.000001000.00000 111 D53 -0.12193 -0.01095 0.000001000.00000 112 D54 0.11353 -0.11674 0.000001000.00000 113 D55 0.09048 -0.14921 0.000001000.00000 114 D56 0.09042 -0.05247 0.000001000.00000 115 D57 0.11615 -0.04993 0.000001000.00000 116 D58 -0.12065 0.13383 0.000001000.00000 117 D59 -0.09493 0.13637 0.000001000.00000 RFO step: Lambda0=9.168371765D-07 Lambda=-2.56687202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236875 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 -0.00032 0.00000 -0.00047 -0.00047 2.61110 R2 4.00419 0.00014 0.00000 -0.00330 -0.00330 4.00089 R3 2.07669 -0.00003 0.00000 -0.00011 -0.00011 2.07657 R4 2.08015 0.00002 0.00000 0.00008 0.00008 2.08023 R5 4.54642 -0.00004 0.00000 -0.00769 -0.00769 4.53873 R6 2.64106 -0.00001 0.00000 -0.00017 -0.00017 2.64089 R7 2.08216 0.00000 0.00000 -0.00002 -0.00002 2.08214 R8 2.61060 0.00013 0.00000 0.00215 0.00215 2.61275 R9 2.08217 0.00003 0.00000 0.00023 0.00023 2.08239 R10 4.00870 0.00006 0.00000 -0.00236 -0.00236 4.00634 R11 2.07649 0.00003 0.00000 0.00026 0.00026 2.07675 R12 2.08006 0.00000 0.00000 0.00018 0.00018 2.08024 R13 4.53425 0.00010 0.00000 -0.00057 -0.00057 4.53368 R14 2.61358 -0.00047 0.00000 -0.00077 -0.00077 2.61281 R15 2.07913 -0.00005 0.00000 -0.00025 -0.00025 2.07889 R16 2.07775 -0.00002 0.00000 0.00009 0.00009 2.07784 R17 2.07925 -0.00005 0.00000 -0.00031 -0.00031 2.07894 R18 2.07814 0.00000 0.00000 -0.00009 -0.00008 2.07805 R19 5.75465 -0.00003 0.00000 -0.00317 -0.00318 5.75147 R20 5.74198 0.00003 0.00000 -0.00152 -0.00152 5.74047 A1 1.73395 0.00001 0.00000 0.00096 0.00096 1.73491 A2 2.09387 -0.00001 0.00000 0.00086 0.00086 2.09474 A3 2.11640 0.00000 0.00000 -0.00113 -0.00113 2.11526 A4 1.56414 0.00000 0.00000 -0.00189 -0.00189 1.56225 A5 1.77458 -0.00003 0.00000 -0.00169 -0.00169 1.77289 A6 1.55079 -0.00001 0.00000 0.00119 0.00120 1.55199 A7 2.00271 0.00001 0.00000 0.00002 0.00002 2.00273 A8 1.48145 -0.00002 0.00000 0.00020 0.00021 1.48165 A9 2.11547 -0.00003 0.00000 -0.00136 -0.00136 2.11411 A10 2.08794 0.00003 0.00000 0.00057 0.00057 2.08851 A11 2.06635 0.00000 0.00000 0.00058 0.00058 2.06693 A12 2.11552 -0.00004 0.00000 -0.00058 -0.00058 2.11494 A13 2.06623 -0.00001 0.00000 0.00006 0.00006 2.06629 A14 2.08792 0.00005 0.00000 0.00050 0.00050 2.08841 A15 1.73380 -0.00002 0.00000 0.00201 0.00201 1.73581 A16 2.09450 0.00001 0.00000 0.00011 0.00012 2.09461 A17 2.11630 0.00002 0.00000 -0.00037 -0.00037 2.11593 A18 1.56792 -0.00002 0.00000 0.00310 0.00310 1.57101 A19 1.77432 -0.00001 0.00000 -0.00074 -0.00074 1.77357 A20 1.54981 -0.00003 0.00000 -0.00052 -0.00052 1.54929 A21 2.00271 0.00000 0.00000 -0.00010 -0.00010 2.00260 A22 1.47684 0.00000 0.00000 -0.00163 -0.00163 1.47521 A23 1.92053 -0.00003 0.00000 -0.00057 -0.00057 1.91995 A24 1.57329 0.00000 0.00000 0.00241 0.00241 1.57570 A25 1.58116 0.00003 0.00000 0.00081 0.00081 1.58197 A26 2.09449 -0.00001 0.00000 -0.00039 -0.00039 2.09410 A27 2.09558 0.00000 0.00000 -0.00092 -0.00092 2.09466 A28 2.01213 0.00001 0.00000 0.00026 0.00026 2.01238 A29 1.91728 0.00006 0.00000 0.00030 0.00030 1.91758 A30 1.57312 0.00001 0.00000 0.00134 0.00134 1.57446 A31 1.58989 -0.00009 0.00000 -0.00258 -0.00258 1.58732 A32 2.09437 -0.00005 0.00000 0.00016 0.00015 2.09453 A33 2.09379 0.00005 0.00000 -0.00017 -0.00017 2.09363 A34 2.01191 0.00000 0.00000 0.00043 0.00043 2.01234 A35 1.08445 -0.00002 0.00000 -0.00089 -0.00089 1.08356 A36 0.76329 -0.00002 0.00000 -0.00082 -0.00082 0.76247 A37 1.07707 0.00009 0.00000 0.00170 0.00170 1.07877 A38 0.75569 0.00008 0.00000 0.00125 0.00126 0.75695 D1 1.04351 -0.00001 0.00000 0.00030 0.00030 1.04381 D2 -1.91997 0.00001 0.00000 0.00160 0.00160 -1.91837 D3 2.95240 -0.00003 0.00000 -0.00079 -0.00079 2.95161 D4 -0.01108 -0.00001 0.00000 0.00052 0.00052 -0.01056 D5 -0.60358 -0.00001 0.00000 -0.00148 -0.00148 -0.60506 D6 2.71613 0.00001 0.00000 -0.00018 -0.00018 2.71595 D7 1.48865 0.00000 0.00000 0.00014 0.00013 1.48879 D8 -1.47482 0.00002 0.00000 0.00144 0.00144 -1.47339 D9 -0.90986 -0.00005 0.00000 -0.00448 -0.00449 -0.91435 D10 -3.04211 -0.00001 0.00000 -0.00530 -0.00530 -3.04741 D11 1.22903 -0.00002 0.00000 -0.00573 -0.00573 1.22330 D12 -3.06421 -0.00004 0.00000 -0.00519 -0.00519 -3.06940 D13 1.08673 0.00000 0.00000 -0.00600 -0.00600 1.08073 D14 -0.92532 -0.00001 0.00000 -0.00643 -0.00643 -0.93175 D15 1.21098 -0.00005 0.00000 -0.00535 -0.00535 1.20564 D16 -0.92126 -0.00001 0.00000 -0.00616 -0.00616 -0.92742 D17 -2.93331 -0.00001 0.00000 -0.00659 -0.00659 -2.93990 D18 -1.94807 -0.00002 0.00000 -0.00551 -0.00551 -1.95358 D19 2.23823 -0.00002 0.00000 -0.00657 -0.00657 2.23166 D20 0.00223 -0.00003 0.00000 -0.00023 -0.00023 0.00200 D21 -2.96271 -0.00003 0.00000 -0.00014 -0.00014 -2.96285 D22 2.96785 -0.00005 0.00000 -0.00152 -0.00152 2.96633 D23 0.00291 -0.00004 0.00000 -0.00143 -0.00143 0.00148 D24 -1.04187 0.00000 0.00000 0.00131 0.00131 -1.04056 D25 -2.95057 0.00002 0.00000 0.00082 0.00082 -2.94975 D26 0.60393 -0.00005 0.00000 0.00186 0.00186 0.60579 D27 -1.49000 0.00001 0.00000 0.00073 0.00073 -1.48927 D28 1.92091 -0.00002 0.00000 0.00117 0.00117 1.92208 D29 0.01221 0.00001 0.00000 0.00069 0.00069 0.01289 D30 -2.71647 -0.00006 0.00000 0.00172 0.00172 -2.71475 D31 1.47278 0.00000 0.00000 0.00059 0.00059 1.47337 D32 0.89844 0.00002 0.00000 -0.00386 -0.00386 0.89459 D33 3.03164 0.00000 0.00000 -0.00337 -0.00337 3.02827 D34 -1.23937 0.00001 0.00000 -0.00307 -0.00307 -1.24244 D35 3.05331 0.00001 0.00000 -0.00327 -0.00327 3.05005 D36 -1.09668 0.00000 0.00000 -0.00278 -0.00278 -1.09946 D37 0.91550 0.00001 0.00000 -0.00248 -0.00248 0.91302 D38 -1.22211 0.00001 0.00000 -0.00354 -0.00354 -1.22565 D39 0.91108 -0.00001 0.00000 -0.00305 -0.00305 0.90803 D40 2.92326 0.00000 0.00000 -0.00275 -0.00275 2.92051 D41 1.93880 0.00000 0.00000 -0.00186 -0.00186 1.93694 D42 -2.24701 0.00001 0.00000 -0.00199 -0.00199 -2.24901 D43 0.00686 -0.00005 0.00000 0.00422 0.00422 0.01108 D44 1.79055 -0.00003 0.00000 0.00619 0.00618 1.79674 D45 -1.79765 -0.00001 0.00000 0.00735 0.00735 -1.79030 D46 -1.77928 -0.00003 0.00000 0.00177 0.00177 -1.77751 D47 0.00441 0.00000 0.00000 0.00373 0.00373 0.00815 D48 2.69939 0.00002 0.00000 0.00490 0.00490 2.70429 D49 1.80347 -0.00003 0.00000 0.00439 0.00439 1.80786 D50 -2.69602 0.00000 0.00000 0.00636 0.00635 -2.68967 D51 -0.00105 0.00001 0.00000 0.00752 0.00752 0.00647 D52 -1.98444 0.00001 0.00000 0.00040 0.00041 -1.98403 D53 -2.09816 0.00001 0.00000 -0.00115 -0.00115 -2.09931 D54 1.57845 0.00001 0.00000 0.00305 0.00305 1.58150 D55 1.46473 0.00001 0.00000 0.00149 0.00149 1.46622 D56 1.98567 0.00003 0.00000 -0.00133 -0.00133 1.98433 D57 2.09485 0.00002 0.00000 -0.00483 -0.00483 2.09002 D58 -1.58239 0.00003 0.00000 -0.00028 -0.00028 -1.58266 D59 -1.47320 0.00002 0.00000 -0.00377 -0.00377 -1.47697 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.012766 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-8.235942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530127 1.261155 0.811741 2 6 0 -2.633229 0.633001 0.266049 3 6 0 -2.750107 -0.759567 0.275954 4 6 0 -1.767568 -1.556352 0.833948 5 6 0 -0.122536 -0.975835 -0.370848 6 6 0 -0.013322 0.402354 -0.390010 7 1 0 -1.367159 2.334105 0.639267 8 1 0 -1.025440 0.855653 1.702043 9 1 0 -3.351541 1.215389 -0.333004 10 1 0 -3.555583 -1.221979 -0.317080 11 1 0 -1.785510 -2.643618 0.675018 12 1 0 -1.202946 -1.229621 1.720651 13 1 0 0.555226 -1.572351 0.257662 14 1 0 -0.551565 -1.505636 -1.233547 15 1 0 0.756180 0.901786 0.217210 16 1 0 -0.361410 0.968629 -1.266033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381735 0.000000 3 C 2.420483 1.397500 0.000000 4 C 2.827582 2.421807 1.382608 0.000000 5 C 2.895505 3.049192 2.714636 2.120062 0.000000 6 C 2.117178 2.710632 3.046894 2.900341 1.382642 7 H 1.098875 2.153132 3.408130 3.915850 3.677651 8 H 1.100808 2.167174 2.759917 2.668729 2.909718 9 H 2.151764 1.101822 2.152442 3.399014 3.902482 10 H 3.397449 2.152145 1.101955 2.152596 3.442279 11 H 3.915504 3.409123 2.153914 1.098967 2.576979 12 H 2.671541 2.762416 2.168365 1.100814 2.367712 13 H 3.561524 3.876841 3.403847 2.393268 1.100099 14 H 3.577138 3.340042 2.769259 2.399118 1.099548 15 H 2.389522 3.400401 3.880412 3.576606 2.154858 16 H 2.401794 2.760631 3.327199 3.572496 2.153916 6 7 8 9 10 6 C 0.000000 7 H 2.573704 0.000000 8 H 2.367816 1.852589 0.000000 9 H 3.436275 2.476815 3.111523 0.000000 10 H 3.897613 4.283635 3.846432 2.445945 0.000000 11 H 3.681424 4.995400 3.725237 4.284915 2.477594 12 H 2.921205 3.727801 2.092899 3.848641 3.112444 13 H 2.154572 4.370536 3.237274 4.835618 4.165553 14 H 2.154457 4.349280 3.797095 4.006847 3.153489 15 H 1.100128 2.595812 2.319704 4.156256 4.836026 16 H 1.099659 2.550730 3.043547 3.142024 3.987732 11 12 13 14 15 11 H 0.000000 12 H 1.852597 0.000000 13 H 2.607843 2.312783 0.000000 14 H 2.541700 3.037723 1.858262 0.000000 15 H 4.386305 3.262117 2.482614 3.100093 0.000000 16 H 4.340975 3.802732 3.101362 2.481774 1.858357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374071 -1.413853 0.514272 2 6 0 1.252119 -0.706443 -0.284348 3 6 0 1.260162 0.691031 -0.287629 4 6 0 0.391825 1.413669 0.509485 5 6 0 -1.454184 0.697912 -0.248540 6 6 0 -1.458278 -0.684704 -0.255977 7 1 0 0.255959 -2.497535 0.375675 8 1 0 0.080612 -1.041651 1.507814 9 1 0 1.838723 -1.236135 -1.052029 10 1 0 1.851937 1.209764 -1.059007 11 1 0 0.285349 2.497765 0.364134 12 1 0 0.096010 1.051190 1.505926 13 1 0 -1.995330 1.245065 0.537590 14 1 0 -1.298738 1.252527 -1.185153 15 1 0 -2.008924 -1.237446 0.519618 16 1 0 -1.299895 -1.229212 -1.198142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793217 3.8566521 2.4536629 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2011783301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000151 0.000327 -0.003207 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111658410636 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415399 0.000236078 0.000174273 2 6 -0.000220058 -0.000462508 -0.000171263 3 6 0.000458636 -0.000323712 0.000191388 4 6 -0.000323736 0.000462150 -0.000314337 5 6 -0.000293389 -0.000515864 0.000051180 6 6 -0.000197727 0.000444548 0.000018203 7 1 -0.000038769 0.000032817 0.000014307 8 1 0.000029416 0.000062118 0.000049852 9 1 -0.000004291 -0.000030027 0.000000539 10 1 0.000098191 0.000002674 0.000076887 11 1 -0.000052994 0.000101424 0.000006496 12 1 -0.000084371 -0.000011602 -0.000010108 13 1 0.000065427 -0.000065940 -0.000011294 14 1 0.000013171 -0.000045831 -0.000084400 15 1 0.000012653 0.000051104 0.000076112 16 1 0.000122445 0.000062571 -0.000067833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515864 RMS 0.000204550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724170 RMS 0.000104144 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05782 -0.00054 0.01133 0.01670 0.02151 Eigenvalues --- 0.02224 0.02349 0.02642 0.03111 0.04384 Eigenvalues --- 0.04465 0.04868 0.05140 0.06425 0.06556 Eigenvalues --- 0.06923 0.07043 0.07224 0.07549 0.07679 Eigenvalues --- 0.08445 0.08726 0.09733 0.11876 0.15749 Eigenvalues --- 0.15862 0.16180 0.18314 0.30047 0.31147 Eigenvalues --- 0.35863 0.36378 0.36424 0.36431 0.36537 Eigenvalues --- 0.36827 0.36931 0.38688 0.39912 0.44212 Eigenvalues --- 0.50715 0.633181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D48 1 0.44697 0.44292 0.28090 0.22775 0.18189 D26 D5 D6 D30 R14 1 -0.17365 0.16952 0.16794 -0.16113 -0.14931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07300 -0.10109 -0.00018 -0.05782 2 R2 -0.32262 0.44697 -0.00002 -0.00054 3 R3 -0.00576 -0.00426 0.00010 0.01133 4 R4 -0.00440 -0.00665 -0.00004 0.01670 5 R5 -0.03209 0.22775 0.00001 0.02151 6 R6 -0.03732 0.05481 0.00000 0.02224 7 R7 -0.01269 -0.00069 -0.00001 0.02349 8 R8 0.07214 -0.09161 0.00003 0.02642 9 R9 -0.01275 0.00160 -0.00001 0.03111 10 R10 -0.32078 0.44292 -0.00001 0.04384 11 R11 -0.00580 -0.00202 0.00002 0.04465 12 R12 -0.00480 -0.00406 0.00002 0.04868 13 R13 -0.02697 0.28090 0.00002 0.05140 14 R14 0.10131 -0.14931 -0.00001 0.06425 15 R15 -0.00595 -0.01129 -0.00005 0.06556 16 R16 -0.00120 -0.00134 0.00000 0.06923 17 R17 -0.00596 -0.01135 0.00001 0.07043 18 R18 -0.00137 -0.00351 0.00001 0.07224 19 R19 0.16458 -0.01662 0.00006 0.07549 20 R20 0.16786 0.03756 -0.00003 0.07679 21 A1 0.03578 -0.03761 -0.00003 0.08445 22 A2 -0.03266 0.01641 -0.00003 0.08726 23 A3 -0.02480 0.04401 0.00002 0.09733 24 A4 0.04483 -0.01042 -0.00007 0.11876 25 A5 0.02691 -0.02278 -0.00008 0.15749 26 A6 0.13580 -0.12356 -0.00013 0.15862 27 A7 -0.02011 0.01242 -0.00013 0.16180 28 A8 0.00754 -0.01824 -0.00011 0.18314 29 A9 -0.00485 0.04222 -0.00003 0.30047 30 A10 -0.00243 -0.00065 0.00007 0.31147 31 A11 0.01335 -0.04068 0.00039 0.35863 32 A12 -0.00554 0.04396 0.00000 0.36378 33 A13 0.01359 -0.04147 -0.00004 0.36424 34 A14 -0.00204 0.00008 -0.00009 0.36431 35 A15 0.03261 -0.04970 0.00020 0.36537 36 A16 -0.03218 0.01061 0.00002 0.36827 37 A17 -0.02241 0.04633 -0.00011 0.36931 38 A18 0.03796 -0.01853 -0.00023 0.38688 39 A19 0.03066 -0.00080 -0.00006 0.39912 40 A20 0.13427 -0.11493 -0.00092 0.44212 41 A21 -0.02232 0.00901 0.00018 0.50715 42 A22 0.01507 0.00457 0.00008 0.63318 43 A23 0.02119 0.00846 0.000001000.00000 44 A24 0.04177 -0.08169 0.000001000.00000 45 A25 0.14091 -0.06108 0.000001000.00000 46 A26 -0.03985 0.02164 0.000001000.00000 47 A27 -0.05991 0.03373 0.000001000.00000 48 A28 0.01665 -0.00044 0.000001000.00000 49 A29 0.01407 -0.01013 0.000001000.00000 50 A30 0.04916 -0.07885 0.000001000.00000 51 A31 0.13944 -0.09171 0.000001000.00000 52 A32 -0.03923 0.03509 0.000001000.00000 53 A33 -0.05406 0.04502 0.000001000.00000 54 A34 0.01002 -0.00570 0.000001000.00000 55 A35 -0.14286 0.09301 0.000001000.00000 56 A36 -0.10626 0.07611 0.000001000.00000 57 A37 -0.14155 0.11764 0.000001000.00000 58 A38 -0.10451 0.09654 0.000001000.00000 59 D1 -0.04572 0.00876 0.000001000.00000 60 D2 -0.08671 0.00717 0.000001000.00000 61 D3 -0.00139 -0.03793 0.000001000.00000 62 D4 -0.04238 -0.03951 0.000001000.00000 63 D5 -0.22400 0.16952 0.000001000.00000 64 D6 -0.26499 0.16794 0.000001000.00000 65 D7 -0.03852 -0.00958 0.000001000.00000 66 D8 -0.07952 -0.01117 0.000001000.00000 67 D9 0.02570 0.02621 0.000001000.00000 68 D10 0.04402 0.02423 0.000001000.00000 69 D11 0.03137 0.03260 0.000001000.00000 70 D12 0.03909 0.02955 0.000001000.00000 71 D13 0.05741 0.02757 0.000001000.00000 72 D14 0.04475 0.03593 0.000001000.00000 73 D15 0.02813 0.04541 0.000001000.00000 74 D16 0.04645 0.04343 0.000001000.00000 75 D17 0.03379 0.05179 0.000001000.00000 76 D18 0.01255 0.04501 0.000001000.00000 77 D19 0.05073 0.02624 0.000001000.00000 78 D20 -0.00019 0.00984 0.000001000.00000 79 D21 -0.03892 -0.00654 0.000001000.00000 80 D22 0.03875 0.01529 0.000001000.00000 81 D23 0.00003 -0.00109 0.000001000.00000 82 D24 0.04856 -0.01604 0.000001000.00000 83 D25 0.00163 0.01426 0.000001000.00000 84 D26 0.22365 -0.17365 0.000001000.00000 85 D27 0.04317 0.00809 0.000001000.00000 86 D28 0.08932 -0.00352 0.000001000.00000 87 D29 0.04239 0.02678 0.000001000.00000 88 D30 0.26441 -0.16113 0.000001000.00000 89 D31 0.08393 0.02062 0.000001000.00000 90 D32 -0.02012 -0.02251 0.000001000.00000 91 D33 -0.04045 -0.03234 0.000001000.00000 92 D34 -0.02168 -0.03463 0.000001000.00000 93 D35 -0.03277 -0.02910 0.000001000.00000 94 D36 -0.05310 -0.03894 0.000001000.00000 95 D37 -0.03433 -0.04123 0.000001000.00000 96 D38 -0.02429 -0.04486 0.000001000.00000 97 D39 -0.04462 -0.05469 0.000001000.00000 98 D40 -0.02585 -0.05698 0.000001000.00000 99 D41 -0.00512 -0.05234 0.000001000.00000 100 D42 -0.04253 -0.03987 0.000001000.00000 101 D43 -0.00267 -0.00403 0.000001000.00000 102 D44 0.04908 -0.09251 0.000001000.00000 103 D45 -0.16056 0.09562 0.000001000.00000 104 D46 -0.04952 0.08224 0.000001000.00000 105 D47 0.00223 -0.00624 0.000001000.00000 106 D48 -0.20741 0.18189 0.000001000.00000 107 D49 0.15902 -0.05825 0.000001000.00000 108 D50 0.21077 -0.14673 0.000001000.00000 109 D51 0.00112 0.04140 0.000001000.00000 110 D52 -0.09878 0.01984 0.000001000.00000 111 D53 -0.12166 0.00098 0.000001000.00000 112 D54 0.11311 -0.11926 0.000001000.00000 113 D55 0.09023 -0.13812 0.000001000.00000 114 D56 0.09081 -0.05820 0.000001000.00000 115 D57 0.11709 -0.04245 0.000001000.00000 116 D58 -0.12054 0.13073 0.000001000.00000 117 D59 -0.09426 0.14648 0.000001000.00000 RFO step: Lambda0=5.580829139D-07 Lambda=-5.36532158D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06256779 RMS(Int)= 0.00354794 Iteration 2 RMS(Cart)= 0.00346679 RMS(Int)= 0.00161941 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00161941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00040 0.00000 -0.00492 -0.00397 2.60713 R2 4.00089 -0.00015 0.00000 0.01720 0.01484 4.01572 R3 2.07657 0.00002 0.00000 0.00124 0.00124 2.07781 R4 2.08023 -0.00002 0.00000 -0.00378 -0.00106 2.07917 R5 4.53873 0.00000 0.00000 -0.06244 -0.06013 4.47860 R6 2.64089 -0.00010 0.00000 0.00227 0.00359 2.64448 R7 2.08214 -0.00001 0.00000 0.00165 0.00165 2.08379 R8 2.61275 -0.00072 0.00000 0.02589 0.02632 2.63908 R9 2.08239 -0.00011 0.00000 0.00387 0.00387 2.08626 R10 4.00634 -0.00010 0.00000 -0.01618 -0.01763 3.98871 R11 2.07675 -0.00010 0.00000 0.00341 0.00341 2.08016 R12 2.08024 -0.00006 0.00000 0.00158 0.00274 2.08298 R13 4.53368 -0.00003 0.00000 0.00973 0.01178 4.54545 R14 2.61281 0.00051 0.00000 -0.00856 -0.00993 2.60288 R15 2.07889 0.00007 0.00000 0.00081 0.00081 2.07969 R16 2.07784 0.00006 0.00000 -0.00401 -0.00343 2.07441 R17 2.07894 0.00007 0.00000 -0.00048 -0.00048 2.07846 R18 2.07805 -0.00004 0.00000 -0.00215 -0.00004 2.07801 R19 5.75147 0.00007 0.00000 -0.12154 -0.12410 5.62737 R20 5.74047 0.00001 0.00000 0.04319 0.04195 5.78242 A1 1.73491 -0.00013 0.00000 0.03024 0.02641 1.76132 A2 2.09474 0.00008 0.00000 -0.01806 -0.01731 2.07743 A3 2.11526 -0.00004 0.00000 0.01192 0.01290 2.12817 A4 1.56225 -0.00008 0.00000 0.08535 0.08410 1.64635 A5 1.77289 0.00004 0.00000 0.00304 0.00375 1.77665 A6 1.55199 0.00007 0.00000 -0.03193 -0.03004 1.52195 A7 2.00273 -0.00003 0.00000 0.00554 0.00448 2.00721 A8 1.48165 0.00003 0.00000 -0.05579 -0.05288 1.42877 A9 2.11411 0.00004 0.00000 0.00846 0.00842 2.12254 A10 2.08851 0.00001 0.00000 -0.00735 -0.00739 2.08112 A11 2.06693 -0.00004 0.00000 0.00230 0.00195 2.06888 A12 2.11494 0.00013 0.00000 0.00015 -0.00037 2.11457 A13 2.06629 -0.00001 0.00000 0.00011 0.00016 2.06645 A14 2.08841 -0.00011 0.00000 -0.00023 0.00003 2.08845 A15 1.73581 0.00003 0.00000 -0.02078 -0.02337 1.71244 A16 2.09461 -0.00005 0.00000 0.00321 0.00435 2.09897 A17 2.11593 0.00002 0.00000 -0.00415 -0.00383 2.11210 A18 1.57101 0.00001 0.00000 -0.06548 -0.06635 1.50466 A19 1.77357 0.00000 0.00000 0.01576 0.01633 1.78991 A20 1.54929 0.00004 0.00000 0.01158 0.01248 1.56177 A21 2.00260 0.00001 0.00000 -0.00124 -0.00226 2.00034 A22 1.47521 -0.00002 0.00000 0.05616 0.05773 1.53294 A23 1.91995 -0.00004 0.00000 0.00735 0.00325 1.92321 A24 1.57570 0.00003 0.00000 -0.02700 -0.02667 1.54903 A25 1.58197 0.00001 0.00000 0.01416 0.01591 1.59788 A26 2.09410 0.00001 0.00000 -0.00413 -0.00361 2.09049 A27 2.09466 0.00001 0.00000 0.00343 0.00450 2.09917 A28 2.01238 -0.00003 0.00000 0.00297 0.00213 2.01451 A29 1.91758 -0.00005 0.00000 0.00469 0.00092 1.91850 A30 1.57446 -0.00005 0.00000 0.03151 0.03163 1.60609 A31 1.58732 0.00008 0.00000 -0.04189 -0.03967 1.54765 A32 2.09453 0.00008 0.00000 -0.01267 -0.01252 2.08201 A33 2.09363 -0.00006 0.00000 0.01522 0.01644 2.11006 A34 2.01234 -0.00002 0.00000 -0.00037 -0.00100 2.01134 A35 1.08356 -0.00003 0.00000 -0.01197 -0.01357 1.06998 A36 0.76247 -0.00001 0.00000 -0.01892 -0.01784 0.74463 A37 1.07877 -0.00007 0.00000 0.03498 0.03282 1.11159 A38 0.75695 -0.00005 0.00000 0.03726 0.03961 0.79656 D1 1.04381 0.00005 0.00000 -0.03437 -0.03522 1.00858 D2 -1.91837 0.00001 0.00000 -0.05683 -0.05609 -1.97445 D3 2.95161 0.00003 0.00000 -0.01724 -0.01989 2.93173 D4 -0.01056 0.00000 0.00000 -0.03970 -0.04075 -0.05131 D5 -0.60506 0.00006 0.00000 -0.01773 -0.01881 -0.62387 D6 2.71595 0.00002 0.00000 -0.04019 -0.03967 2.67628 D7 1.48879 0.00005 0.00000 -0.00365 -0.00723 1.48156 D8 -1.47339 0.00002 0.00000 -0.02612 -0.02809 -1.50147 D9 -0.91435 0.00013 0.00000 0.14337 0.14232 -0.77203 D10 -3.04741 0.00007 0.00000 0.14254 0.14185 -2.90556 D11 1.22330 0.00008 0.00000 0.14279 0.14346 1.36677 D12 -3.06940 0.00007 0.00000 0.15102 0.15006 -2.91934 D13 1.08073 0.00001 0.00000 0.15019 0.14959 1.23031 D14 -0.93175 0.00003 0.00000 0.15043 0.15120 -0.78055 D15 1.20564 0.00009 0.00000 0.15206 0.15163 1.35727 D16 -0.92742 0.00003 0.00000 0.15123 0.15116 -0.77626 D17 -2.93990 0.00005 0.00000 0.15147 0.15278 -2.78712 D18 -1.95358 0.00013 0.00000 0.11419 0.11473 -1.83885 D19 2.23166 0.00004 0.00000 0.13816 0.14038 2.37204 D20 0.00200 0.00000 0.00000 -0.00765 -0.00778 -0.00578 D21 -2.96285 -0.00003 0.00000 -0.00790 -0.00664 -2.96949 D22 2.96633 0.00004 0.00000 0.01357 0.01200 2.97833 D23 0.00148 0.00001 0.00000 0.01331 0.01314 0.01462 D24 -1.04056 -0.00006 0.00000 -0.00911 -0.00790 -1.04846 D25 -2.94975 -0.00006 0.00000 -0.01554 -0.01366 -2.96341 D26 0.60579 0.00001 0.00000 -0.00913 -0.00829 0.59750 D27 -1.48927 -0.00007 0.00000 0.01116 0.01400 -1.47527 D28 1.92208 -0.00001 0.00000 -0.00882 -0.00904 1.91304 D29 0.01289 -0.00001 0.00000 -0.01525 -0.01480 -0.00191 D30 -2.71475 0.00005 0.00000 -0.00884 -0.00943 -2.72419 D31 1.47337 -0.00003 0.00000 0.01145 0.01286 1.48624 D32 0.89459 0.00004 0.00000 0.12285 0.12295 1.01753 D33 3.02827 0.00005 0.00000 0.10836 0.10838 3.13665 D34 -1.24244 0.00002 0.00000 0.11109 0.11005 -1.13239 D35 3.05005 -0.00001 0.00000 0.12417 0.12457 -3.10856 D36 -1.09946 0.00001 0.00000 0.10969 0.11001 -0.98945 D37 0.91302 -0.00002 0.00000 0.11242 0.11167 1.02469 D38 -1.22565 0.00001 0.00000 0.12655 0.12647 -1.09918 D39 0.90803 0.00002 0.00000 0.11207 0.11191 1.01993 D40 2.92051 0.00000 0.00000 0.11480 0.11357 3.03408 D41 1.93694 0.00003 0.00000 0.08972 0.08871 2.02565 D42 -2.24901 -0.00002 0.00000 0.09709 0.09504 -2.15397 D43 0.01108 0.00006 0.00000 -0.15852 -0.15835 -0.14727 D44 1.79674 0.00001 0.00000 -0.12206 -0.12431 1.67243 D45 -1.79030 0.00002 0.00000 -0.11661 -0.11709 -1.90740 D46 -1.77751 0.00004 0.00000 -0.12741 -0.12530 -1.90281 D47 0.00815 -0.00001 0.00000 -0.09095 -0.09126 -0.08311 D48 2.70429 0.00000 0.00000 -0.08549 -0.08405 2.62025 D49 1.80786 0.00006 0.00000 -0.13396 -0.13362 1.67423 D50 -2.68967 0.00001 0.00000 -0.09750 -0.09958 -2.78925 D51 0.00647 0.00002 0.00000 -0.09204 -0.09237 -0.08589 D52 -1.98403 0.00003 0.00000 -0.01862 -0.01540 -1.99943 D53 -2.09931 0.00003 0.00000 0.03899 0.04281 -2.05650 D54 1.58150 0.00004 0.00000 -0.02312 -0.02194 1.55956 D55 1.46622 0.00004 0.00000 0.03448 0.03628 1.50250 D56 1.98433 -0.00002 0.00000 -0.01699 -0.02012 1.96421 D57 2.09002 0.00000 0.00000 0.05940 0.05432 2.14434 D58 -1.58266 0.00001 0.00000 -0.01504 -0.01624 -1.59891 D59 -1.47697 0.00004 0.00000 0.06134 0.05820 -1.41878 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.227634 0.001800 NO RMS Displacement 0.062146 0.001200 NO Predicted change in Energy=-1.084257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551909 1.278293 0.773744 2 6 0 -2.644563 0.618291 0.250398 3 6 0 -2.746551 -0.776850 0.289076 4 6 0 -1.738227 -1.559582 0.855587 5 6 0 -0.156190 -0.970123 -0.411254 6 6 0 0.025208 0.393527 -0.342337 7 1 0 -1.415211 2.345804 0.548565 8 1 0 -1.037112 0.924405 1.679446 9 1 0 -3.383169 1.184298 -0.341233 10 1 0 -3.555271 -1.260354 -0.286266 11 1 0 -1.749247 -2.653290 0.731572 12 1 0 -1.162262 -1.201924 1.724689 13 1 0 0.511919 -1.639484 0.151546 14 1 0 -0.647757 -1.419604 -1.283804 15 1 0 0.787474 0.801279 0.337669 16 1 0 -0.243769 1.042426 -1.188377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379632 0.000000 3 C 2.426043 1.399398 0.000000 4 C 2.845162 2.435329 1.396539 0.000000 5 C 2.899591 3.025366 2.690313 2.110732 0.000000 6 C 2.125029 2.743999 3.074266 2.891256 1.377387 7 H 1.099532 2.141147 3.404522 3.930731 3.674474 8 H 1.100250 2.172506 2.783807 2.709336 2.955721 9 H 2.146048 1.102693 2.156079 3.415712 3.880699 10 H 3.403206 2.155622 1.104004 2.166799 3.413738 11 H 3.936758 3.425837 2.170586 1.100771 2.583977 12 H 2.684697 2.771990 2.179826 1.102267 2.372375 13 H 3.627664 3.882100 3.373526 2.359071 1.100527 14 H 3.511360 3.239449 2.700374 2.405351 1.097732 15 H 2.427019 3.438020 3.870683 3.495865 2.142255 16 H 2.369976 2.830861 3.428783 3.630653 2.159153 6 7 8 9 10 6 C 0.000000 7 H 2.584550 0.000000 8 H 2.344774 1.855324 0.000000 9 H 3.498908 2.452283 3.107197 0.000000 10 H 3.944401 4.275649 3.870184 2.451318 0.000000 11 H 3.685793 5.013583 3.769019 4.306703 2.497597 12 H 2.868474 3.746148 2.130490 3.859341 3.126316 13 H 2.148009 4.444545 3.362663 4.836144 4.108219 14 H 2.150974 4.257331 3.798267 3.892458 3.078000 15 H 1.099873 2.698492 2.268180 4.242862 4.847584 16 H 1.099638 2.467395 2.977874 3.254783 4.133116 11 12 13 14 15 11 H 0.000000 12 H 1.853994 0.000000 13 H 2.545016 2.338614 0.000000 14 H 2.607107 3.059923 1.858340 0.000000 15 H 4.303971 3.120596 2.463311 3.101836 0.000000 16 H 4.428429 3.790342 3.091780 2.496779 1.857534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357021 -1.436196 0.483664 2 6 0 1.247222 -0.719194 -0.288888 3 6 0 1.274823 0.679786 -0.268631 4 6 0 0.393494 1.408302 0.533144 5 6 0 -1.414925 0.717968 -0.308430 6 6 0 -1.494691 -0.653188 -0.204675 7 1 0 0.231003 -2.511722 0.293049 8 1 0 0.061449 -1.104512 1.490228 9 1 0 1.848894 -1.247047 -1.047369 10 1 0 1.887713 1.203840 -1.022659 11 1 0 0.310449 2.499713 0.416418 12 1 0 0.070837 1.025810 1.515277 13 1 0 -1.961458 1.352794 0.405333 14 1 0 -1.180078 1.187257 -1.272603 15 1 0 -2.041248 -1.098036 0.639780 16 1 0 -1.405224 -1.292968 -1.094552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3644138 3.8543042 2.4436021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0988347311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000617 0.002734 0.008567 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112450413855 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002368218 0.001483131 0.001100261 2 6 -0.002209532 -0.005944155 0.000199264 3 6 0.009916751 -0.005857361 0.005770675 4 6 -0.010737112 0.009971838 -0.005855982 5 6 -0.000569271 -0.006906706 0.001171331 6 6 -0.000441532 0.006484847 -0.000246240 7 1 0.000893146 0.000191929 0.000988538 8 1 -0.000772518 -0.000393499 0.000328738 9 1 0.000448292 -0.000976555 -0.000728898 10 1 0.001766940 0.000488060 0.001389015 11 1 -0.000494789 0.002193351 -0.000727775 12 1 -0.001145561 0.000022212 -0.001044332 13 1 0.000320679 -0.000568756 -0.000065062 14 1 0.000459237 -0.000606428 -0.001780804 15 1 0.000364703 0.001104358 -0.000097256 16 1 -0.000167650 -0.000686266 -0.000401473 ------------------------------------------------------------------- Cartesian Forces: Max 0.010737112 RMS 0.003475469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015775413 RMS 0.001791355 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 34 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06240 0.00134 0.00930 0.01699 0.02114 Eigenvalues --- 0.02210 0.02345 0.02612 0.03085 0.04347 Eigenvalues --- 0.04485 0.04851 0.05101 0.06422 0.06537 Eigenvalues --- 0.06919 0.07056 0.07225 0.07566 0.07704 Eigenvalues --- 0.08451 0.08764 0.09710 0.11852 0.15769 Eigenvalues --- 0.15877 0.16172 0.18355 0.30023 0.31311 Eigenvalues --- 0.36030 0.36378 0.36425 0.36438 0.36584 Eigenvalues --- 0.36827 0.36941 0.38757 0.39964 0.45050 Eigenvalues --- 0.50907 0.633131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.44872 0.43955 0.28045 0.24683 0.18315 D26 D5 D30 D48 R14 1 -0.17957 0.17508 -0.16771 0.16666 -0.15668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07515 -0.10718 -0.00086 -0.06240 2 R2 -0.32092 0.44872 0.00092 0.00134 3 R3 -0.00586 -0.00505 -0.00022 0.00930 4 R4 -0.00480 -0.00410 0.00085 0.01699 5 R5 -0.01506 0.24683 0.00013 0.02114 6 R6 -0.03859 0.05974 0.00001 0.02210 7 R7 -0.01276 0.00025 0.00005 0.02345 8 R8 0.06126 -0.07310 0.00033 0.02612 9 R9 -0.01333 0.00437 0.00003 0.03085 10 R10 -0.31050 0.43955 0.00032 0.04347 11 R11 -0.00640 0.00073 0.00007 0.04485 12 R12 -0.00541 -0.00406 -0.00044 0.04851 13 R13 -0.02558 0.28045 0.00008 0.05101 14 R14 0.10291 -0.15668 0.00028 0.06422 15 R15 -0.00594 -0.01227 -0.00029 0.06537 16 R16 -0.00070 -0.00125 -0.00044 0.06919 17 R17 -0.00566 -0.01179 0.00005 0.07056 18 R18 -0.00110 -0.00115 -0.00010 0.07225 19 R19 0.19678 0.00699 0.00006 0.07566 20 R20 0.16107 0.04772 0.00015 0.07704 21 A1 0.02985 -0.05331 -0.00032 0.08451 22 A2 -0.03097 0.02153 0.00065 0.08764 23 A3 -0.02689 0.04392 -0.00017 0.09710 24 A4 0.02364 -0.02635 -0.00135 0.11852 25 A5 0.02670 -0.02080 0.00081 0.15769 26 A6 0.13933 -0.11126 -0.00047 0.15877 27 A7 -0.01886 0.00846 0.00065 0.16172 28 A8 0.02028 -0.00884 0.00130 0.18355 29 A9 -0.00416 0.03993 0.00007 0.30023 30 A10 -0.00216 0.00025 0.00114 0.31311 31 A11 0.01093 -0.04076 0.00657 0.36030 32 A12 -0.00897 0.04617 0.00003 0.36378 33 A13 0.01524 -0.04487 -0.00016 0.36425 34 A14 -0.00031 0.00124 -0.00158 0.36438 35 A15 0.03709 -0.05601 0.00443 0.36584 36 A16 -0.03152 0.01114 0.00046 0.36827 37 A17 -0.02058 0.04823 -0.00234 0.36941 38 A18 0.05333 -0.02518 -0.00325 0.38757 39 A19 0.02538 -0.00253 -0.00237 0.39964 40 A20 0.13125 -0.11281 -0.01645 0.45050 41 A21 -0.02429 0.00996 0.00001 0.50907 42 A22 -0.00025 0.00004 -0.00281 0.63313 43 A23 0.02230 0.00442 0.000001000.00000 44 A24 0.04260 -0.07454 0.000001000.00000 45 A25 0.13798 -0.06050 0.000001000.00000 46 A26 -0.03661 0.02004 0.000001000.00000 47 A27 -0.06350 0.03308 0.000001000.00000 48 A28 0.01884 -0.00063 0.000001000.00000 49 A29 0.01306 -0.00259 0.000001000.00000 50 A30 0.04308 -0.08903 0.000001000.00000 51 A31 0.14480 -0.08063 0.000001000.00000 52 A32 -0.03793 0.03384 0.000001000.00000 53 A33 -0.05374 0.04407 0.000001000.00000 54 A34 0.01040 -0.00856 0.000001000.00000 55 A35 -0.13877 0.09160 0.000001000.00000 56 A36 -0.10340 0.07302 0.000001000.00000 57 A37 -0.14804 0.11075 0.000001000.00000 58 A38 -0.11085 0.09443 0.000001000.00000 59 D1 -0.03786 0.01771 0.000001000.00000 60 D2 -0.07292 0.02578 0.000001000.00000 61 D3 0.00166 -0.03405 0.000001000.00000 62 D4 -0.03341 -0.02598 0.000001000.00000 63 D5 -0.21795 0.17508 0.000001000.00000 64 D6 -0.25301 0.18315 0.000001000.00000 65 D7 -0.03427 -0.00964 0.000001000.00000 66 D8 -0.06933 -0.00157 0.000001000.00000 67 D9 -0.00921 0.01565 0.000001000.00000 68 D10 0.00946 0.01934 0.000001000.00000 69 D11 -0.00463 0.02937 0.000001000.00000 70 D12 0.00345 0.01986 0.000001000.00000 71 D13 0.02213 0.02355 0.000001000.00000 72 D14 0.00803 0.03358 0.000001000.00000 73 D15 -0.00734 0.03521 0.000001000.00000 74 D16 0.01134 0.03890 0.000001000.00000 75 D17 -0.00276 0.04893 0.000001000.00000 76 D18 -0.01794 0.05230 0.000001000.00000 77 D19 0.01606 0.02742 0.000001000.00000 78 D20 0.00095 0.00731 0.000001000.00000 79 D21 -0.03730 -0.00888 0.000001000.00000 80 D22 0.03464 0.00284 0.000001000.00000 81 D23 -0.00362 -0.01335 0.000001000.00000 82 D24 0.04832 -0.02095 0.000001000.00000 83 D25 0.00403 0.01568 0.000001000.00000 84 D26 0.22234 -0.17957 0.000001000.00000 85 D27 0.03887 -0.00044 0.000001000.00000 86 D28 0.08860 -0.00910 0.000001000.00000 87 D29 0.04431 0.02753 0.000001000.00000 88 D30 0.26262 -0.16771 0.000001000.00000 89 D31 0.07914 0.01141 0.000001000.00000 90 D32 -0.04926 -0.01968 0.000001000.00000 91 D33 -0.06671 -0.02821 0.000001000.00000 92 D34 -0.04858 -0.02962 0.000001000.00000 93 D35 -0.06155 -0.02881 0.000001000.00000 94 D36 -0.07900 -0.03734 0.000001000.00000 95 D37 -0.06087 -0.03875 0.000001000.00000 96 D38 -0.05241 -0.04607 0.000001000.00000 97 D39 -0.06987 -0.05460 0.000001000.00000 98 D40 -0.05173 -0.05601 0.000001000.00000 99 D41 -0.02853 -0.04814 0.000001000.00000 100 D42 -0.06463 -0.03485 0.000001000.00000 101 D43 0.02923 0.00393 0.000001000.00000 102 D44 0.07257 -0.09228 0.000001000.00000 103 D45 -0.13635 0.08611 0.000001000.00000 104 D46 -0.02086 0.08448 0.000001000.00000 105 D47 0.02248 -0.01174 0.000001000.00000 106 D48 -0.18644 0.16666 0.000001000.00000 107 D49 0.18682 -0.05250 0.000001000.00000 108 D50 0.23016 -0.14872 0.000001000.00000 109 D51 0.02124 0.02968 0.000001000.00000 110 D52 -0.09809 0.02448 0.000001000.00000 111 D53 -0.13021 0.00000 0.000001000.00000 112 D54 0.11313 -0.11130 0.000001000.00000 113 D55 0.08101 -0.13578 0.000001000.00000 114 D56 0.09592 -0.04470 0.000001000.00000 115 D57 0.10876 -0.03902 0.000001000.00000 116 D58 -0.11572 0.13632 0.000001000.00000 117 D59 -0.10289 0.14200 0.000001000.00000 RFO step: Lambda0=1.191422597D-05 Lambda=-1.27483386D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02955704 RMS(Int)= 0.00082305 Iteration 2 RMS(Cart)= 0.00078027 RMS(Int)= 0.00036207 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00036207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60713 0.00248 0.00000 0.00283 0.00305 2.61018 R2 4.01572 -0.00160 0.00000 -0.00182 -0.00234 4.01339 R3 2.07781 0.00009 0.00000 -0.00080 -0.00080 2.07702 R4 2.07917 -0.00058 0.00000 -0.00052 0.00012 2.07929 R5 4.47860 0.00045 0.00000 0.02504 0.02557 4.50417 R6 2.64448 -0.00370 0.00000 -0.00523 -0.00494 2.63954 R7 2.08379 -0.00041 0.00000 -0.00159 -0.00159 2.08220 R8 2.63908 -0.01578 0.00000 -0.03330 -0.03322 2.60586 R9 2.08626 -0.00223 0.00000 -0.00485 -0.00485 2.08141 R10 3.98871 -0.00040 0.00000 0.01329 0.01298 4.00169 R11 2.08016 -0.00209 0.00000 -0.00436 -0.00436 2.07580 R12 2.08298 -0.00124 0.00000 -0.00322 -0.00298 2.08000 R13 4.54545 0.00057 0.00000 0.00252 0.00299 4.54844 R14 2.60288 0.00511 0.00000 0.01160 0.01130 2.61418 R15 2.07969 0.00051 0.00000 0.00001 0.00001 2.07970 R16 2.07441 0.00100 0.00000 0.00293 0.00301 2.07742 R17 2.07846 0.00060 0.00000 0.00069 0.00069 2.07915 R18 2.07801 -0.00136 0.00000 -0.00079 -0.00030 2.07772 R19 5.62737 0.00090 0.00000 0.06065 0.06002 5.68739 R20 5.78242 -0.00020 0.00000 -0.01312 -0.01337 5.76905 A1 1.76132 -0.00094 0.00000 -0.01387 -0.01473 1.74659 A2 2.07743 0.00155 0.00000 0.01097 0.01113 2.08856 A3 2.12817 -0.00110 0.00000 -0.00729 -0.00705 2.12111 A4 1.64635 -0.00032 0.00000 -0.04259 -0.04293 1.60343 A5 1.77665 -0.00036 0.00000 -0.00338 -0.00325 1.77340 A6 1.52195 0.00093 0.00000 0.01449 0.01494 1.53688 A7 2.00721 -0.00036 0.00000 -0.00282 -0.00305 2.00416 A8 1.42877 0.00001 0.00000 0.02308 0.02385 1.45262 A9 2.12254 0.00006 0.00000 -0.00282 -0.00280 2.11973 A10 2.08112 0.00069 0.00000 0.00502 0.00500 2.08612 A11 2.06888 -0.00072 0.00000 -0.00357 -0.00366 2.06522 A12 2.11457 0.00194 0.00000 0.00073 0.00060 2.11517 A13 2.06645 -0.00030 0.00000 0.00062 0.00064 2.06709 A14 2.08845 -0.00155 0.00000 -0.00103 -0.00097 2.08748 A15 1.71244 0.00175 0.00000 0.01421 0.01371 1.72615 A16 2.09897 -0.00090 0.00000 -0.00415 -0.00388 2.09509 A17 2.11210 0.00018 0.00000 0.00262 0.00267 2.11477 A18 1.50466 0.00146 0.00000 0.03209 0.03191 1.53657 A19 1.78991 -0.00083 0.00000 -0.01052 -0.01037 1.77953 A20 1.56177 -0.00008 0.00000 -0.00682 -0.00669 1.55507 A21 2.00034 0.00038 0.00000 0.00260 0.00237 2.00270 A22 1.53294 -0.00104 0.00000 -0.02900 -0.02867 1.50427 A23 1.92321 -0.00135 0.00000 -0.00362 -0.00454 1.91867 A24 1.54903 0.00080 0.00000 0.01311 0.01316 1.56219 A25 1.59788 0.00025 0.00000 -0.00589 -0.00548 1.59240 A26 2.09049 0.00036 0.00000 0.00421 0.00434 2.09483 A27 2.09917 0.00028 0.00000 -0.00363 -0.00342 2.09575 A28 2.01451 -0.00053 0.00000 -0.00197 -0.00215 2.01236 A29 1.91850 -0.00133 0.00000 0.00039 -0.00043 1.91807 A30 1.60609 -0.00061 0.00000 -0.01556 -0.01549 1.59061 A31 1.54765 0.00133 0.00000 0.01450 0.01496 1.56261 A32 2.08201 0.00138 0.00000 0.00988 0.00993 2.09194 A33 2.11006 -0.00086 0.00000 -0.00967 -0.00937 2.10069 A34 2.01134 -0.00027 0.00000 -0.00011 -0.00028 2.01106 A35 1.06998 -0.00043 0.00000 0.00536 0.00501 1.07499 A36 0.74463 -0.00021 0.00000 0.00637 0.00652 0.75115 A37 1.11159 -0.00095 0.00000 -0.01155 -0.01203 1.09956 A38 0.79656 -0.00071 0.00000 -0.01698 -0.01638 0.78018 D1 1.00858 0.00090 0.00000 0.01974 0.01957 1.02815 D2 -1.97445 0.00070 0.00000 0.03016 0.03036 -1.94409 D3 2.93173 0.00047 0.00000 0.01094 0.01029 2.94202 D4 -0.05131 0.00026 0.00000 0.02136 0.02108 -0.03023 D5 -0.62387 0.00064 0.00000 0.01286 0.01259 -0.61128 D6 2.67628 0.00043 0.00000 0.02328 0.02338 2.69966 D7 1.48156 0.00062 0.00000 0.00786 0.00709 1.48865 D8 -1.50147 0.00041 0.00000 0.01828 0.01788 -1.48359 D9 -0.77203 0.00158 0.00000 -0.06497 -0.06521 -0.83724 D10 -2.90556 0.00070 0.00000 -0.06891 -0.06907 -2.97463 D11 1.36677 0.00093 0.00000 -0.06935 -0.06920 1.29757 D12 -2.91934 0.00039 0.00000 -0.07045 -0.07067 -2.99001 D13 1.23031 -0.00049 0.00000 -0.07438 -0.07452 1.15579 D14 -0.78055 -0.00026 0.00000 -0.07483 -0.07465 -0.85520 D15 1.35727 0.00058 0.00000 -0.07043 -0.07051 1.28676 D16 -0.77626 -0.00030 0.00000 -0.07436 -0.07436 -0.85062 D17 -2.78712 -0.00007 0.00000 -0.07481 -0.07449 -2.86161 D18 -1.83885 0.00127 0.00000 -0.05424 -0.05406 -1.89291 D19 2.37204 -0.00033 0.00000 -0.07069 -0.07016 2.30187 D20 -0.00578 -0.00012 0.00000 0.00299 0.00297 -0.00281 D21 -2.96949 -0.00051 0.00000 0.00103 0.00130 -2.96819 D22 2.97833 0.00021 0.00000 -0.00660 -0.00693 2.97140 D23 0.01462 -0.00019 0.00000 -0.00856 -0.00860 0.00602 D24 -1.04846 -0.00089 0.00000 -0.00065 -0.00035 -1.04881 D25 -2.96341 -0.00074 0.00000 0.00407 0.00447 -2.95895 D26 0.59750 0.00013 0.00000 0.00050 0.00070 0.59819 D27 -1.47527 -0.00098 0.00000 -0.01023 -0.00967 -1.48494 D28 1.91304 -0.00036 0.00000 0.00151 0.00150 1.91454 D29 -0.00191 -0.00020 0.00000 0.00622 0.00632 0.00441 D30 -2.72419 0.00066 0.00000 0.00266 0.00255 -2.72164 D31 1.48624 -0.00044 0.00000 -0.00807 -0.00782 1.47842 D32 1.01753 0.00019 0.00000 -0.05497 -0.05496 0.96257 D33 3.13665 0.00065 0.00000 -0.04565 -0.04568 3.09097 D34 -1.13239 0.00013 0.00000 -0.04730 -0.04753 -1.17993 D35 -3.10856 -0.00041 0.00000 -0.05763 -0.05755 3.11708 D36 -0.98945 0.00005 0.00000 -0.04831 -0.04826 -1.03771 D37 1.02469 -0.00046 0.00000 -0.04996 -0.05012 0.97458 D38 -1.09918 -0.00012 0.00000 -0.05760 -0.05760 -1.15678 D39 1.01993 0.00034 0.00000 -0.04828 -0.04831 0.97162 D40 3.03408 -0.00017 0.00000 -0.04993 -0.05017 2.98391 D41 2.02565 0.00084 0.00000 -0.03685 -0.03704 1.98861 D42 -2.15397 -0.00009 0.00000 -0.04081 -0.04126 -2.19522 D43 -0.14727 0.00153 0.00000 0.07594 0.07589 -0.07138 D44 1.67243 0.00057 0.00000 0.06174 0.06120 1.73363 D45 -1.90740 0.00118 0.00000 0.06207 0.06190 -1.84550 D46 -1.90281 0.00122 0.00000 0.05991 0.06031 -1.84250 D47 -0.08311 0.00027 0.00000 0.04571 0.04562 -0.03750 D48 2.62025 0.00087 0.00000 0.04603 0.04632 2.66657 D49 1.67423 0.00105 0.00000 0.06401 0.06402 1.73825 D50 -2.78925 0.00010 0.00000 0.04981 0.04932 -2.73993 D51 -0.08589 0.00070 0.00000 0.05013 0.05003 -0.03587 D52 -1.99943 0.00136 0.00000 0.00926 0.00996 -1.98947 D53 -2.05650 0.00129 0.00000 -0.01682 -0.01602 -2.07251 D54 1.55956 0.00099 0.00000 0.01168 0.01192 1.57148 D55 1.50250 0.00092 0.00000 -0.01439 -0.01405 1.48844 D56 1.96421 -0.00093 0.00000 0.00755 0.00683 1.97104 D57 2.14434 -0.00091 0.00000 -0.02811 -0.02926 2.11508 D58 -1.59891 0.00005 0.00000 0.01037 0.01007 -1.58883 D59 -1.41878 0.00007 0.00000 -0.02529 -0.02602 -1.44479 Item Value Threshold Converged? Maximum Force 0.015775 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.110185 0.001800 NO RMS Displacement 0.029646 0.001200 NO Predicted change in Energy=-7.168758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541959 1.270264 0.794460 2 6 0 -2.637355 0.621693 0.258449 3 6 0 -2.744679 -0.770718 0.284500 4 6 0 -1.756835 -1.552756 0.844954 5 6 0 -0.139542 -0.975673 -0.394228 6 6 0 0.009537 0.399329 -0.365208 7 1 0 -1.392495 2.340826 0.595448 8 1 0 -1.031866 0.891693 1.692893 9 1 0 -3.366344 1.191185 -0.340161 10 1 0 -3.549540 -1.245700 -0.298382 11 1 0 -1.772769 -2.642252 0.705772 12 1 0 -1.185967 -1.208445 1.720784 13 1 0 0.531163 -1.614953 0.199612 14 1 0 -0.602369 -1.461415 -1.265067 15 1 0 0.776461 0.853678 0.279706 16 1 0 -0.302077 1.010355 -1.224510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381248 0.000000 3 C 2.423263 1.396784 0.000000 4 C 2.831637 2.418167 1.378960 0.000000 5 C 2.902411 3.035891 2.699892 2.117601 0.000000 6 C 2.123793 2.728449 3.062162 2.897447 1.383364 7 H 1.099112 2.149107 3.406875 3.918542 3.680830 8 H 1.100314 2.169821 2.771446 2.686989 2.939281 9 H 2.149884 1.101853 2.150752 3.394736 3.887216 10 H 3.399230 2.151581 1.101435 2.148323 3.422015 11 H 3.920322 3.406016 2.150516 1.098466 2.579713 12 H 2.669982 2.755785 2.164278 1.100689 2.371174 13 H 3.602244 3.878860 3.383945 2.378081 1.100532 14 H 3.547754 3.286580 2.732712 2.406933 1.099325 15 H 2.411138 3.421755 3.877772 3.539494 2.154014 16 H 2.383506 2.793520 3.378704 3.601186 2.158725 6 7 8 9 10 6 C 0.000000 7 H 2.580303 0.000000 8 H 2.358543 1.853219 0.000000 9 H 3.467598 2.468424 3.110111 0.000000 10 H 3.921430 4.279596 3.856463 2.444119 0.000000 11 H 3.684404 4.998784 3.743276 4.281203 2.472973 12 H 2.892322 3.729122 2.105969 3.841843 3.108841 13 H 2.156026 4.416484 3.310019 4.832839 4.127527 14 H 2.155584 4.306141 3.804092 3.940977 3.109153 15 H 1.100237 2.648711 2.295341 4.202497 4.843125 16 H 1.099480 2.504279 3.009637 3.194450 4.061221 11 12 13 14 15 11 H 0.000000 12 H 1.852131 0.000000 13 H 2.572867 2.329753 0.000000 14 H 2.578453 3.052849 1.858428 0.000000 15 H 4.347601 3.190639 2.482081 3.105987 0.000000 16 H 4.385255 3.791977 3.100751 2.490275 1.857541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345230 -1.432561 0.495983 2 6 0 1.236046 -0.728601 -0.290612 3 6 0 1.275050 0.667569 -0.276734 4 6 0 0.421098 1.397934 0.522555 5 6 0 -1.424014 0.734456 -0.277192 6 6 0 -1.490424 -0.646404 -0.227087 7 1 0 0.205546 -2.509879 0.328888 8 1 0 0.058650 -1.079410 1.497906 9 1 0 1.819333 -1.260344 -1.059446 10 1 0 1.882156 1.182871 -1.037684 11 1 0 0.345744 2.486487 0.396058 12 1 0 0.107099 1.025968 1.509755 13 1 0 -1.955738 1.338934 0.473173 14 1 0 -1.220427 1.242012 -1.230845 15 1 0 -2.046328 -1.138989 0.584610 16 1 0 -1.373947 -1.242005 -1.143901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785883 3.8561285 2.4497772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1935585529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001494 -0.002394 0.003817 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111770461988 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365724 0.000419991 0.000410414 2 6 -0.000305225 0.001604075 0.000241617 3 6 -0.001746038 0.000556143 -0.000775424 4 6 0.001144553 -0.001505077 0.001874766 5 6 0.001182411 0.001346630 -0.000010929 6 6 -0.000388946 -0.001624531 -0.000662179 7 1 0.000255041 0.000048017 0.000377875 8 1 -0.000184565 -0.000273649 0.000176849 9 1 0.000160478 0.000005658 -0.000501009 10 1 -0.000397636 -0.000006353 -0.000286017 11 1 0.000252103 -0.000347778 -0.000207500 12 1 0.000369242 -0.000031206 0.000067772 13 1 -0.000059912 0.000160766 -0.000022855 14 1 0.000268644 0.000011550 -0.000318606 15 1 -0.000194507 0.000058290 -0.000051280 16 1 0.000010080 -0.000422524 -0.000313494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874766 RMS 0.000683953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002828594 RMS 0.000365136 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06449 -0.00132 0.00943 0.01698 0.02073 Eigenvalues --- 0.02208 0.02347 0.02593 0.03079 0.04341 Eigenvalues --- 0.04479 0.04812 0.05118 0.06422 0.06547 Eigenvalues --- 0.06940 0.07033 0.07223 0.07531 0.07696 Eigenvalues --- 0.08445 0.08722 0.09687 0.11794 0.15630 Eigenvalues --- 0.15845 0.16116 0.18366 0.30052 0.31248 Eigenvalues --- 0.36133 0.36378 0.36425 0.36443 0.36668 Eigenvalues --- 0.36828 0.36972 0.38793 0.39988 0.45849 Eigenvalues --- 0.51288 0.640711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.44936 0.43368 0.27678 0.24668 0.19245 D26 D5 D30 D48 R14 1 -0.18653 0.18302 -0.17503 0.16191 -0.15445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07407 -0.10506 0.00068 -0.06449 2 R2 -0.32356 0.44936 0.00065 -0.00132 3 R3 -0.00578 -0.00505 0.00045 0.00943 4 R4 -0.00442 -0.00429 -0.00015 0.01698 5 R5 -0.02240 0.24668 0.00000 0.02073 6 R6 -0.03702 0.05417 -0.00010 0.02208 7 R7 -0.01256 -0.00014 -0.00003 0.02347 8 R8 0.07137 -0.09559 0.00020 0.02593 9 R9 -0.01238 0.00172 -0.00010 0.03079 10 R10 -0.31683 0.43368 0.00008 0.04341 11 R11 -0.00549 -0.00152 0.00005 0.04479 12 R12 -0.00471 -0.00538 -0.00014 0.04812 13 R13 -0.02832 0.27678 -0.00002 0.05118 14 R14 0.10056 -0.15445 0.00024 0.06422 15 R15 -0.00605 -0.01241 0.00024 0.06547 16 R16 -0.00129 0.00084 0.00011 0.06940 17 R17 -0.00592 -0.01145 -0.00014 0.07033 18 R18 -0.00122 -0.00032 -0.00021 0.07223 19 R19 0.18123 0.01827 -0.00016 0.07531 20 R20 0.16249 0.04790 -0.00009 0.07696 21 A1 0.03283 -0.06430 0.00034 0.08445 22 A2 -0.03224 0.02267 -0.00005 0.08722 23 A3 -0.02535 0.04448 -0.00010 0.09687 24 A4 0.03399 -0.03674 -0.00048 0.11794 25 A5 0.02724 -0.01715 0.00015 0.15630 26 A6 0.13765 -0.10784 0.00005 0.15845 27 A7 -0.01913 0.00786 0.00021 0.16116 28 A8 0.01467 -0.00762 0.00036 0.18366 29 A9 -0.00456 0.04184 -0.00005 0.30052 30 A10 -0.00273 0.00100 -0.00052 0.31248 31 A11 0.01259 -0.04358 0.00136 0.36133 32 A12 -0.00726 0.04656 0.00000 0.36378 33 A13 0.01419 -0.04414 0.00004 0.36425 34 A14 -0.00103 0.00003 0.00026 0.36443 35 A15 0.03441 -0.06257 -0.00130 0.36668 36 A16 -0.03130 0.00828 -0.00012 0.36828 37 A17 -0.02190 0.05257 0.00081 0.36972 38 A18 0.04613 -0.03368 0.00089 0.38793 39 A19 0.02850 -0.00413 0.00053 0.39988 40 A20 0.13292 -0.10849 0.00269 0.45849 41 A21 -0.02344 0.00983 0.00024 0.51288 42 A22 0.00742 -0.00108 0.00086 0.64071 43 A23 0.02215 0.00096 0.000001000.00000 44 A24 0.04225 -0.06970 0.000001000.00000 45 A25 0.13909 -0.05989 0.000001000.00000 46 A26 -0.03869 0.01955 0.000001000.00000 47 A27 -0.06123 0.03406 0.000001000.00000 48 A28 0.01783 -0.00148 0.000001000.00000 49 A29 0.01333 -0.00106 0.000001000.00000 50 A30 0.04617 -0.08692 0.000001000.00000 51 A31 0.14328 -0.08204 0.000001000.00000 52 A32 -0.03942 0.03485 0.000001000.00000 53 A33 -0.05305 0.04464 0.000001000.00000 54 A34 0.01079 -0.01147 0.000001000.00000 55 A35 -0.14043 0.09026 0.000001000.00000 56 A36 -0.10444 0.07405 0.000001000.00000 57 A37 -0.14617 0.11094 0.000001000.00000 58 A38 -0.10850 0.09462 0.000001000.00000 59 D1 -0.04244 0.02376 0.000001000.00000 60 D2 -0.08047 0.03319 0.000001000.00000 61 D3 -0.00002 -0.03118 0.000001000.00000 62 D4 -0.03805 -0.02175 0.000001000.00000 63 D5 -0.22176 0.18302 0.000001000.00000 64 D6 -0.25979 0.19245 0.000001000.00000 65 D7 -0.03738 -0.00070 0.000001000.00000 66 D8 -0.07541 0.00873 0.000001000.00000 67 D9 0.00662 0.01323 0.000001000.00000 68 D10 0.02595 0.01378 0.000001000.00000 69 D11 0.01256 0.02676 0.000001000.00000 70 D12 0.02000 0.01807 0.000001000.00000 71 D13 0.03933 0.01862 0.000001000.00000 72 D14 0.02594 0.03160 0.000001000.00000 73 D15 0.00896 0.03377 0.000001000.00000 74 D16 0.02829 0.03432 0.000001000.00000 75 D17 0.01490 0.04730 0.000001000.00000 76 D18 -0.00361 0.05310 0.000001000.00000 77 D19 0.03333 0.02569 0.000001000.00000 78 D20 0.00066 0.00458 0.000001000.00000 79 D21 -0.03760 -0.01105 0.000001000.00000 80 D22 0.03684 -0.00067 0.000001000.00000 81 D23 -0.00142 -0.01630 0.000001000.00000 82 D24 0.04941 -0.02981 0.000001000.00000 83 D25 0.00343 0.01397 0.000001000.00000 84 D26 0.22392 -0.18653 0.000001000.00000 85 D27 0.04182 -0.00771 0.000001000.00000 86 D28 0.08961 -0.01831 0.000001000.00000 87 D29 0.04363 0.02547 0.000001000.00000 88 D30 0.26412 -0.17503 0.000001000.00000 89 D31 0.08202 0.00379 0.000001000.00000 90 D32 -0.03648 -0.01480 0.000001000.00000 91 D33 -0.05586 -0.02279 0.000001000.00000 92 D34 -0.03709 -0.02568 0.000001000.00000 93 D35 -0.04844 -0.02963 0.000001000.00000 94 D36 -0.06782 -0.03761 0.000001000.00000 95 D37 -0.04905 -0.04051 0.000001000.00000 96 D38 -0.04002 -0.04446 0.000001000.00000 97 D39 -0.05940 -0.05245 0.000001000.00000 98 D40 -0.04063 -0.05535 0.000001000.00000 99 D41 -0.01873 -0.04851 0.000001000.00000 100 D42 -0.05526 -0.03683 0.000001000.00000 101 D43 0.01406 0.00264 0.000001000.00000 102 D44 0.06121 -0.08990 0.000001000.00000 103 D45 -0.14920 0.08470 0.000001000.00000 104 D46 -0.03474 0.07984 0.000001000.00000 105 D47 0.01241 -0.01270 0.000001000.00000 106 D48 -0.19800 0.16191 0.000001000.00000 107 D49 0.17366 -0.05494 0.000001000.00000 108 D50 0.22081 -0.14748 0.000001000.00000 109 D51 0.01041 0.02712 0.000001000.00000 110 D52 -0.09863 0.02781 0.000001000.00000 111 D53 -0.12685 0.00649 0.000001000.00000 112 D54 0.11288 -0.10545 0.000001000.00000 113 D55 0.08466 -0.12678 0.000001000.00000 114 D56 0.09374 -0.04249 0.000001000.00000 115 D57 0.11290 -0.03379 0.000001000.00000 116 D58 -0.11853 0.13473 0.000001000.00000 117 D59 -0.09937 0.14343 0.000001000.00000 RFO step: Lambda0=7.254099770D-06 Lambda=-1.59770634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06246374 RMS(Int)= 0.00340134 Iteration 2 RMS(Cart)= 0.00317945 RMS(Int)= 0.00144426 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00144426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 -0.00001 0.00000 0.00585 0.00652 2.61670 R2 4.01339 0.00072 0.00000 -0.02143 -0.02330 3.99009 R3 2.07702 0.00001 0.00000 -0.00050 -0.00050 2.07652 R4 2.07929 0.00005 0.00000 0.00140 0.00358 2.08287 R5 4.50417 0.00015 0.00000 -0.01751 -0.01530 4.48887 R6 2.63954 0.00104 0.00000 0.01023 0.01114 2.65068 R7 2.08220 0.00017 0.00000 0.00098 0.00098 2.08318 R8 2.60586 0.00283 0.00000 0.03428 0.03455 2.64040 R9 2.08141 0.00044 0.00000 0.00530 0.00530 2.08672 R10 4.00169 0.00035 0.00000 0.01652 0.01487 4.01656 R11 2.07580 0.00037 0.00000 0.00424 0.00424 2.08004 R12 2.08000 0.00014 0.00000 0.00291 0.00432 2.08432 R13 4.54844 0.00035 0.00000 0.01455 0.01650 4.56495 R14 2.61418 -0.00134 0.00000 -0.01455 -0.01545 2.59873 R15 2.07970 -0.00014 0.00000 -0.00192 -0.00192 2.07778 R16 2.07742 -0.00010 0.00000 -0.00051 0.00040 2.07782 R17 2.07915 -0.00014 0.00000 -0.00205 -0.00205 2.07709 R18 2.07772 -0.00004 0.00000 -0.00291 -0.00087 2.07684 R19 5.68739 0.00016 0.00000 0.04167 0.03937 5.72676 R20 5.76905 0.00012 0.00000 -0.03349 -0.03483 5.73422 A1 1.74659 0.00000 0.00000 0.00246 0.00000 1.74659 A2 2.08856 -0.00009 0.00000 0.01709 0.01773 2.10629 A3 2.12111 0.00006 0.00000 -0.01603 -0.01553 2.10558 A4 1.60343 -0.00014 0.00000 -0.05868 -0.05953 1.54389 A5 1.77340 0.00004 0.00000 -0.01819 -0.01827 1.75513 A6 1.53688 -0.00002 0.00000 0.01589 0.01762 1.55451 A7 2.00416 0.00003 0.00000 -0.00208 -0.00274 2.00142 A8 1.45262 0.00014 0.00000 0.03402 0.03700 1.48962 A9 2.11973 -0.00021 0.00000 -0.01430 -0.01450 2.10523 A10 2.08612 0.00012 0.00000 0.00715 0.00733 2.09345 A11 2.06522 0.00006 0.00000 0.00591 0.00569 2.07092 A12 2.11517 -0.00035 0.00000 -0.00128 -0.00186 2.11331 A13 2.06709 -0.00003 0.00000 -0.00231 -0.00221 2.06488 A14 2.08748 0.00035 0.00000 0.00471 0.00495 2.09243 A15 1.72615 -0.00018 0.00000 0.03483 0.03206 1.75821 A16 2.09509 0.00014 0.00000 0.00446 0.00534 2.10043 A17 2.11477 0.00006 0.00000 -0.00253 -0.00205 2.11272 A18 1.53657 -0.00012 0.00000 0.08412 0.08259 1.61916 A19 1.77953 -0.00008 0.00000 -0.01308 -0.01276 1.76677 A20 1.55507 -0.00014 0.00000 -0.02215 -0.02094 1.53413 A21 2.00270 -0.00005 0.00000 -0.00304 -0.00396 1.99874 A22 1.50427 -0.00003 0.00000 -0.05229 -0.05060 1.45366 A23 1.91867 0.00005 0.00000 0.00507 0.00155 1.92022 A24 1.56219 -0.00006 0.00000 0.01649 0.01685 1.57904 A25 1.59240 0.00005 0.00000 0.00006 0.00168 1.59408 A26 2.09483 -0.00003 0.00000 -0.00178 -0.00165 2.09318 A27 2.09575 -0.00003 0.00000 -0.00751 -0.00636 2.08939 A28 2.01236 0.00005 0.00000 0.00044 -0.00041 2.01195 A29 1.91807 0.00053 0.00000 0.00550 0.00214 1.92021 A30 1.59061 -0.00010 0.00000 -0.01976 -0.01943 1.57117 A31 1.56261 -0.00026 0.00000 0.00152 0.00311 1.56572 A32 2.09194 -0.00033 0.00000 0.00663 0.00690 2.09884 A33 2.10069 0.00014 0.00000 -0.01128 -0.00997 2.09073 A34 2.01106 0.00010 0.00000 0.01045 0.00940 2.02046 A35 1.07499 0.00002 0.00000 0.00171 0.00009 1.07509 A36 0.75115 -0.00003 0.00000 0.00346 0.00502 0.75617 A37 1.09956 0.00028 0.00000 -0.00282 -0.00468 1.09488 A38 0.78018 0.00024 0.00000 -0.01569 -0.01281 0.76737 D1 1.02815 -0.00015 0.00000 0.01091 0.01042 1.03858 D2 -1.94409 0.00010 0.00000 0.01892 0.01980 -1.92430 D3 2.94202 -0.00014 0.00000 -0.00286 -0.00496 2.93706 D4 -0.03023 0.00010 0.00000 0.00515 0.00442 -0.02581 D5 -0.61128 -0.00014 0.00000 -0.00608 -0.00704 -0.61831 D6 2.69966 0.00011 0.00000 0.00194 0.00234 2.70200 D7 1.48865 -0.00023 0.00000 -0.00802 -0.01188 1.47677 D8 -1.48359 0.00002 0.00000 -0.00001 -0.00251 -1.48610 D9 -0.83724 -0.00050 0.00000 -0.12781 -0.12861 -0.96585 D10 -2.97463 -0.00023 0.00000 -0.12773 -0.12817 -3.10280 D11 1.29757 -0.00033 0.00000 -0.13821 -0.13764 1.15992 D12 -2.99001 -0.00041 0.00000 -0.14081 -0.14140 -3.13140 D13 1.15579 -0.00015 0.00000 -0.14073 -0.14096 1.01484 D14 -0.85520 -0.00025 0.00000 -0.15120 -0.15043 -1.00563 D15 1.28676 -0.00044 0.00000 -0.14098 -0.14104 1.14572 D16 -0.85062 -0.00017 0.00000 -0.14090 -0.14060 -0.99122 D17 -2.86161 -0.00027 0.00000 -0.15137 -0.15007 -3.01168 D18 -1.89291 -0.00029 0.00000 -0.12310 -0.12205 -2.01496 D19 2.30187 -0.00021 0.00000 -0.14622 -0.14467 2.15721 D20 -0.00281 -0.00014 0.00000 0.00970 0.00929 0.00648 D21 -2.96819 0.00001 0.00000 0.00195 0.00297 -2.96522 D22 2.97140 -0.00037 0.00000 0.00193 0.00023 2.97163 D23 0.00602 -0.00022 0.00000 -0.00583 -0.00610 -0.00008 D24 -1.04881 0.00015 0.00000 0.03101 0.03202 -1.01679 D25 -2.95895 0.00031 0.00000 0.02195 0.02372 -2.93523 D26 0.59819 -0.00012 0.00000 0.02576 0.02650 0.62469 D27 -1.48494 0.00020 0.00000 0.01010 0.01306 -1.47188 D28 1.91454 -0.00004 0.00000 0.03815 0.03772 1.95227 D29 0.00441 0.00012 0.00000 0.02909 0.02942 0.03383 D30 -2.72164 -0.00031 0.00000 0.03290 0.03220 -2.68944 D31 1.47842 0.00000 0.00000 0.01725 0.01876 1.49718 D32 0.96257 -0.00004 0.00000 -0.13108 -0.13058 0.83199 D33 3.09097 -0.00009 0.00000 -0.12496 -0.12479 2.96618 D34 -1.17993 -0.00004 0.00000 -0.12420 -0.12477 -1.30470 D35 3.11708 0.00002 0.00000 -0.11814 -0.11761 2.99947 D36 -1.03771 -0.00003 0.00000 -0.11202 -0.11181 -1.14952 D37 0.97458 0.00002 0.00000 -0.11126 -0.11179 0.86279 D38 -1.15678 -0.00007 0.00000 -0.12735 -0.12698 -1.28376 D39 0.97162 -0.00012 0.00000 -0.12123 -0.12119 0.85043 D40 2.98391 -0.00007 0.00000 -0.12047 -0.12117 2.86274 D41 1.98861 -0.00011 0.00000 -0.09650 -0.09712 1.89148 D42 -2.19522 0.00004 0.00000 -0.09609 -0.09792 -2.29314 D43 -0.07138 -0.00011 0.00000 0.14364 0.14352 0.07214 D44 1.73363 -0.00004 0.00000 0.12584 0.12395 1.85758 D45 -1.84550 -0.00022 0.00000 0.14355 0.14308 -1.70242 D46 -1.84250 -0.00006 0.00000 0.12047 0.12213 -1.72037 D47 -0.03750 0.00001 0.00000 0.10267 0.10256 0.06507 D48 2.66657 -0.00016 0.00000 0.12038 0.12168 2.78825 D49 1.73825 -0.00003 0.00000 0.14332 0.14343 1.88168 D50 -2.73993 0.00004 0.00000 0.12551 0.12386 -2.61607 D51 -0.03587 -0.00014 0.00000 0.14323 0.14299 0.10712 D52 -1.98947 -0.00008 0.00000 -0.00396 -0.00113 -1.99060 D53 -2.07251 -0.00013 0.00000 -0.06728 -0.06433 -2.13685 D54 1.57148 -0.00005 0.00000 0.01828 0.01943 1.59091 D55 1.48844 -0.00009 0.00000 -0.04505 -0.04377 1.44467 D56 1.97104 0.00050 0.00000 0.00478 0.00210 1.97314 D57 2.11508 0.00033 0.00000 -0.07017 -0.07403 2.04105 D58 -1.58883 0.00023 0.00000 0.02112 0.02007 -1.56876 D59 -1.44479 0.00006 0.00000 -0.05383 -0.05606 -1.50085 Item Value Threshold Converged? Maximum Force 0.002829 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.247596 0.001800 NO RMS Displacement 0.062278 0.001200 NO Predicted change in Energy=-8.219958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520844 1.254432 0.810968 2 6 0 -2.643437 0.648576 0.272341 3 6 0 -2.769828 -0.748398 0.270357 4 6 0 -1.774854 -1.563527 0.816137 5 6 0 -0.097215 -0.974231 -0.348290 6 6 0 -0.020570 0.397730 -0.402921 7 1 0 -1.327136 2.323454 0.646254 8 1 0 -1.022608 0.827686 1.696697 9 1 0 -3.365871 1.245545 -0.308125 10 1 0 -3.590963 -1.199070 -0.314435 11 1 0 -1.787216 -2.649942 0.639749 12 1 0 -1.211622 -1.251574 1.711685 13 1 0 0.573816 -1.535076 0.318121 14 1 0 -0.471346 -1.534212 -1.217443 15 1 0 0.749525 0.932649 0.170618 16 1 0 -0.426467 0.933069 -1.272690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384700 0.000000 3 C 2.421476 1.402681 0.000000 4 C 2.829388 2.437940 1.397242 0.000000 5 C 2.887479 3.082520 2.752559 2.125472 0.000000 6 C 2.111466 2.719988 3.053741 2.900025 1.375187 7 H 1.098846 2.162793 3.414518 3.916367 3.657397 8 H 1.102210 2.165169 2.751593 2.656908 2.878408 9 H 2.157909 1.102372 2.160027 3.418507 3.951345 10 H 3.401705 2.157755 1.104242 2.170087 3.501139 11 H 3.917193 3.427583 2.172060 1.100710 2.576884 12 H 2.680853 2.780715 2.181426 1.102973 2.358457 13 H 3.523045 3.888592 3.435272 2.401057 1.099515 14 H 3.604502 3.420819 2.848521 2.415665 1.099536 15 H 2.380792 3.406352 3.901501 3.608334 2.149983 16 H 2.375408 2.717170 3.271034 3.523398 2.144928 6 7 8 9 10 6 C 0.000000 7 H 2.552704 0.000000 8 H 2.365870 1.852968 0.000000 9 H 3.452364 2.495830 3.112041 0.000000 10 H 3.912200 4.296046 3.840422 2.454964 0.000000 11 H 3.673759 4.994636 3.714251 4.308763 2.503797 12 H 2.934343 3.732200 2.087887 3.867302 3.125569 13 H 2.146843 4.313878 3.167283 4.862630 4.225921 14 H 2.144539 4.368906 3.791394 4.114873 3.264928 15 H 1.099150 2.544227 2.341023 4.154947 4.859973 16 H 1.099017 2.535098 3.030470 3.109360 3.934248 11 12 13 14 15 11 H 0.000000 12 H 1.853588 0.000000 13 H 2.630749 2.282582 0.000000 14 H 2.534862 3.034416 1.857504 0.000000 15 H 4.414759 3.315390 2.478365 3.082636 0.000000 16 H 4.283343 3.780956 3.102094 2.468308 1.861745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411281 -1.391710 0.522350 2 6 0 1.291625 -0.673448 -0.269161 3 6 0 1.253891 0.728588 -0.288753 4 6 0 0.336498 1.436526 0.491951 5 6 0 -1.496655 0.640326 -0.231405 6 6 0 -1.427710 -0.732318 -0.278652 7 1 0 0.306113 -2.478643 0.399955 8 1 0 0.099539 -1.007302 1.507192 9 1 0 1.913272 -1.196001 -1.014626 10 1 0 1.850318 1.257862 -1.052621 11 1 0 0.181652 2.513927 0.328268 12 1 0 0.048623 1.079930 1.495205 13 1 0 -2.043677 1.134388 0.584439 14 1 0 -1.412640 1.222522 -1.160366 15 1 0 -1.968153 -1.339749 0.460997 16 1 0 -1.188625 -1.234712 -1.226427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3920515 3.8168562 2.4347605 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0283567166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 0.002505 0.002572 -0.030166 Ang= 3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112467327709 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853298 -0.001353574 0.000839027 2 6 0.002525546 -0.007166253 0.000801095 3 6 0.010975412 -0.003466014 0.005238433 4 6 -0.009281555 0.009862802 -0.006383720 5 6 -0.001580765 -0.009214518 0.000156965 6 6 -0.002224859 0.009265839 0.000371939 7 1 -0.001382697 -0.000003510 0.000146774 8 1 -0.000104714 0.000554921 -0.000442087 9 1 0.000737430 -0.000733836 0.000334837 10 1 0.002452867 0.000368130 0.001222910 11 1 -0.001162099 0.002151955 -0.000156500 12 1 -0.001632080 0.000028322 -0.001349846 13 1 0.000852234 -0.000766664 -0.000133943 14 1 -0.001690448 -0.000950138 0.000822826 15 1 0.000224559 0.000771985 0.000549972 16 1 0.002144467 0.000650552 -0.002018684 ------------------------------------------------------------------- Cartesian Forces: Max 0.010975412 RMS 0.003712872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016783025 RMS 0.002083166 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 32 33 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05842 -0.00060 0.00147 0.01451 0.02056 Eigenvalues --- 0.02205 0.02318 0.02496 0.03065 0.04346 Eigenvalues --- 0.04481 0.04757 0.05156 0.06313 0.06546 Eigenvalues --- 0.06944 0.07054 0.07179 0.07493 0.07641 Eigenvalues --- 0.08390 0.08693 0.09788 0.11588 0.15583 Eigenvalues --- 0.15827 0.16137 0.18424 0.30147 0.31165 Eigenvalues --- 0.36335 0.36378 0.36425 0.36454 0.36825 Eigenvalues --- 0.36888 0.37712 0.39028 0.40199 0.46900 Eigenvalues --- 0.51394 0.641641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.45453 0.43888 0.29786 0.20457 0.18399 D48 D26 D5 D30 D59 1 0.18195 -0.18102 0.18019 -0.16625 0.14843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07073 -0.09048 -0.00044 -0.05842 2 R2 -0.31956 0.45453 0.00040 -0.00060 3 R3 -0.00571 -0.00302 -0.00056 0.00147 4 R4 -0.00603 -0.00512 -0.00040 0.01451 5 R5 -0.01913 0.20457 0.00035 0.02056 6 R6 -0.03877 0.05887 0.00007 0.02205 7 R7 -0.01287 0.00087 0.00013 0.02318 8 R8 0.06685 -0.11683 0.00013 0.02496 9 R9 -0.01369 -0.00010 -0.00005 0.03065 10 R10 -0.32265 0.43888 0.00009 0.04346 11 R11 -0.00653 -0.00359 -0.00003 0.04481 12 R12 -0.00617 -0.00539 0.00058 0.04757 13 R13 -0.03455 0.29786 0.00012 0.05156 14 R14 0.10352 -0.13850 -0.00012 0.06313 15 R15 -0.00565 -0.01072 0.00124 0.06546 16 R16 -0.00055 0.00342 0.00069 0.06944 17 R17 -0.00549 -0.01033 -0.00080 0.07054 18 R18 -0.00308 -0.00102 0.00007 0.07179 19 R19 0.17240 -0.01703 0.00067 0.07493 20 R20 0.17050 0.05827 0.00035 0.07641 21 A1 0.03314 -0.05816 0.00069 0.08390 22 A2 -0.03432 0.02646 0.00008 0.08693 23 A3 -0.02402 0.04300 -0.00002 0.09788 24 A4 0.04884 -0.03194 -0.00003 0.11588 25 A5 0.03097 -0.02287 -0.00097 0.15583 26 A6 0.13514 -0.11484 -0.00031 0.15827 27 A7 -0.01879 0.00759 -0.00103 0.16137 28 A8 0.00367 -0.01687 -0.00109 0.18424 29 A9 -0.00448 0.04387 0.00004 0.30147 30 A10 -0.00290 0.00275 0.00113 0.31165 31 A11 0.01344 -0.04647 -0.00224 0.36335 32 A12 -0.00471 0.04534 -0.00002 0.36378 33 A13 0.01343 -0.04154 -0.00010 0.36425 34 A14 -0.00312 -0.00102 -0.00067 0.36454 35 A15 0.02746 -0.05658 0.00054 0.36825 36 A16 -0.03435 0.01036 0.00187 0.36888 37 A17 -0.02272 0.05104 0.00982 0.37712 38 A18 0.02685 -0.03299 0.00796 0.39028 39 A19 0.03205 -0.00661 -0.00673 0.40199 40 A20 0.13769 -0.10884 -0.01512 0.46900 41 A21 -0.01983 0.00788 -0.00462 0.51394 42 A22 0.02116 0.00463 -0.00581 0.64164 43 A23 0.02016 -0.00066 0.000001000.00000 44 A24 0.04199 -0.06835 0.000001000.00000 45 A25 0.13844 -0.05175 0.000001000.00000 46 A26 -0.04029 0.02256 0.000001000.00000 47 A27 -0.05958 0.03000 0.000001000.00000 48 A28 0.01500 -0.00116 0.000001000.00000 49 A29 0.01479 -0.00287 0.000001000.00000 50 A30 0.04745 -0.07509 0.000001000.00000 51 A31 0.14386 -0.10722 0.000001000.00000 52 A32 -0.03834 0.03869 0.000001000.00000 53 A33 -0.05221 0.04217 0.000001000.00000 54 A34 0.01065 -0.00924 0.000001000.00000 55 A35 -0.14052 0.08363 0.000001000.00000 56 A36 -0.10427 0.06964 0.000001000.00000 57 A37 -0.14569 0.13154 0.000001000.00000 58 A38 -0.10770 0.10943 0.000001000.00000 59 D1 -0.04451 0.01853 0.000001000.00000 60 D2 -0.08542 0.02233 0.000001000.00000 61 D3 0.00287 -0.03918 0.000001000.00000 62 D4 -0.03804 -0.03538 0.000001000.00000 63 D5 -0.21931 0.18019 0.000001000.00000 64 D6 -0.26022 0.18399 0.000001000.00000 65 D7 -0.03390 0.00211 0.000001000.00000 66 D8 -0.07480 0.00592 0.000001000.00000 67 D9 0.03923 0.02504 0.000001000.00000 68 D10 0.05706 0.01599 0.000001000.00000 69 D11 0.04696 0.02461 0.000001000.00000 70 D12 0.05406 0.02453 0.000001000.00000 71 D13 0.07189 0.01548 0.000001000.00000 72 D14 0.06180 0.02410 0.000001000.00000 73 D15 0.04433 0.04110 0.000001000.00000 74 D16 0.06216 0.03206 0.000001000.00000 75 D17 0.05206 0.04067 0.000001000.00000 76 D18 0.02787 0.04604 0.000001000.00000 77 D19 0.06813 0.01452 0.000001000.00000 78 D20 -0.00028 0.00048 0.000001000.00000 79 D21 -0.03752 -0.01780 0.000001000.00000 80 D22 0.03849 0.00154 0.000001000.00000 81 D23 0.00124 -0.01674 0.000001000.00000 82 D24 0.04272 -0.02845 0.000001000.00000 83 D25 -0.00148 0.01450 0.000001000.00000 84 D26 0.21825 -0.18102 0.000001000.00000 85 D27 0.03921 0.00046 0.000001000.00000 86 D28 0.08213 -0.01367 0.000001000.00000 87 D29 0.03794 0.02928 0.000001000.00000 88 D30 0.25767 -0.16625 0.000001000.00000 89 D31 0.07862 0.01524 0.000001000.00000 90 D32 -0.00483 -0.00841 0.000001000.00000 91 D33 -0.02563 -0.01377 0.000001000.00000 92 D34 -0.00660 -0.01800 0.000001000.00000 93 D35 -0.02022 -0.02047 0.000001000.00000 94 D36 -0.04103 -0.02582 0.000001000.00000 95 D37 -0.02199 -0.03005 0.000001000.00000 96 D38 -0.01109 -0.03470 0.000001000.00000 97 D39 -0.03190 -0.04005 0.000001000.00000 98 D40 -0.01286 -0.04429 0.000001000.00000 99 D41 0.00635 -0.04226 0.000001000.00000 100 D42 -0.03141 -0.02833 0.000001000.00000 101 D43 -0.01532 -0.00867 0.000001000.00000 102 D44 0.03536 -0.08595 0.000001000.00000 103 D45 -0.17963 0.10681 0.000001000.00000 104 D46 -0.06146 0.06647 0.000001000.00000 105 D47 -0.01078 -0.01081 0.000001000.00000 106 D48 -0.22577 0.18195 0.000001000.00000 107 D49 0.14224 -0.05894 0.000001000.00000 108 D50 0.19292 -0.13623 0.000001000.00000 109 D51 -0.02207 0.05653 0.000001000.00000 110 D52 -0.09515 0.02525 0.000001000.00000 111 D53 -0.11398 0.01581 0.000001000.00000 112 D54 0.11240 -0.10013 0.000001000.00000 113 D55 0.09357 -0.10957 0.000001000.00000 114 D56 0.09416 -0.05981 0.000001000.00000 115 D57 0.12677 -0.04644 0.000001000.00000 116 D58 -0.12206 0.13507 0.000001000.00000 117 D59 -0.08946 0.14843 0.000001000.00000 RFO step: Lambda0=3.364836655D-06 Lambda=-1.51613833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.02645556 RMS(Int)= 0.00086217 Iteration 2 RMS(Cart)= 0.00066257 RMS(Int)= 0.00035411 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00035411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61670 -0.00283 0.00000 0.00859 0.00838 2.62508 R2 3.99009 -0.00219 0.00000 0.01944 0.02018 4.01027 R3 2.07652 -0.00027 0.00000 0.00194 0.00194 2.07846 R4 2.08287 -0.00132 0.00000 -0.00059 -0.00029 2.08259 R5 4.48887 0.00108 0.00000 0.17231 0.17198 4.66085 R6 2.65068 -0.00594 0.00000 -0.00086 -0.00120 2.64948 R7 2.08318 -0.00106 0.00000 0.00188 0.00188 2.08507 R8 2.64040 -0.01678 0.00000 0.00033 0.00019 2.64060 R9 2.08672 -0.00262 0.00000 0.00044 0.00044 2.08715 R10 4.01656 -0.00130 0.00000 0.01079 0.01113 4.02769 R11 2.08004 -0.00209 0.00000 0.00024 0.00024 2.08028 R12 2.08432 -0.00151 0.00000 -0.00301 -0.00281 2.08151 R13 4.56495 -0.00073 0.00000 -0.09410 -0.09425 4.47070 R14 2.59873 0.00793 0.00000 -0.00791 -0.00758 2.59115 R15 2.07778 0.00083 0.00000 -0.00162 -0.00162 2.07616 R16 2.07782 0.00044 0.00000 -0.00301 -0.00255 2.07527 R17 2.07709 0.00082 0.00000 0.00098 0.00098 2.07807 R18 2.07684 -0.00082 0.00000 0.00283 0.00369 2.08053 R19 5.72676 0.00087 0.00000 0.13473 0.13422 5.86097 R20 5.73422 -0.00033 0.00000 -0.06157 -0.06192 5.67230 A1 1.74659 -0.00130 0.00000 -0.02711 -0.02692 1.71967 A2 2.10629 0.00084 0.00000 -0.01471 -0.01447 2.09182 A3 2.10558 -0.00060 0.00000 0.01413 0.01375 2.11932 A4 1.54389 -0.00049 0.00000 -0.00678 -0.00677 1.53713 A5 1.75513 0.00029 0.00000 0.03278 0.03210 1.78723 A6 1.55451 0.00092 0.00000 0.00229 0.00304 1.55755 A7 2.00142 -0.00021 0.00000 -0.00118 -0.00109 2.00033 A8 1.48962 0.00016 0.00000 0.02651 0.02718 1.51681 A9 2.10523 0.00146 0.00000 0.00826 0.00793 2.11316 A10 2.09345 -0.00066 0.00000 -0.00441 -0.00427 2.08918 A11 2.07092 -0.00064 0.00000 -0.00452 -0.00434 2.06658 A12 2.11331 0.00244 0.00000 -0.00001 -0.00032 2.11300 A13 2.06488 -0.00027 0.00000 -0.00144 -0.00136 2.06351 A14 2.09243 -0.00201 0.00000 -0.00111 -0.00102 2.09141 A15 1.75821 0.00067 0.00000 -0.02911 -0.02911 1.72910 A16 2.10043 -0.00055 0.00000 -0.00210 -0.00221 2.09821 A17 2.11272 -0.00022 0.00000 0.00689 0.00677 2.11949 A18 1.61916 0.00062 0.00000 -0.04063 -0.04073 1.57843 A19 1.76677 -0.00032 0.00000 0.00836 0.00809 1.77487 A20 1.53413 0.00077 0.00000 0.00667 0.00704 1.54117 A21 1.99874 0.00033 0.00000 0.00190 0.00192 2.00067 A22 1.45366 -0.00064 0.00000 0.00636 0.00657 1.46024 A23 1.92022 -0.00152 0.00000 0.01209 0.01214 1.93236 A24 1.57904 0.00066 0.00000 -0.00124 -0.00101 1.57802 A25 1.59408 0.00012 0.00000 -0.05596 -0.05571 1.53837 A26 2.09318 0.00064 0.00000 0.00193 0.00159 2.09477 A27 2.08939 0.00023 0.00000 0.01097 0.01056 2.09995 A28 2.01195 -0.00055 0.00000 0.00653 0.00608 2.01803 A29 1.92021 -0.00225 0.00000 -0.00671 -0.00746 1.91275 A30 1.57117 -0.00022 0.00000 -0.01611 -0.01571 1.55546 A31 1.56572 0.00184 0.00000 0.08330 0.08382 1.64954 A32 2.09884 0.00175 0.00000 -0.01065 -0.01118 2.08766 A33 2.09073 -0.00096 0.00000 -0.00532 -0.00670 2.08402 A34 2.02046 -0.00053 0.00000 -0.00799 -0.00829 2.01217 A35 1.07509 -0.00031 0.00000 0.04550 0.04568 1.12077 A36 0.75617 0.00009 0.00000 0.04235 0.04260 0.79877 A37 1.09488 -0.00151 0.00000 -0.06420 -0.06400 1.03088 A38 0.76737 -0.00110 0.00000 -0.05687 -0.05653 0.71084 D1 1.03858 0.00153 0.00000 0.01623 0.01675 1.05533 D2 -1.92430 0.00057 0.00000 0.02109 0.02159 -1.90271 D3 2.93706 0.00132 0.00000 0.03206 0.03221 2.96927 D4 -0.02581 0.00036 0.00000 0.03692 0.03705 0.01124 D5 -0.61831 0.00138 0.00000 0.02681 0.02682 -0.59149 D6 2.70200 0.00041 0.00000 0.03167 0.03166 2.73366 D7 1.47677 0.00151 0.00000 0.00384 0.00338 1.48015 D8 -1.48610 0.00055 0.00000 0.00870 0.00822 -1.47788 D9 -0.96585 0.00205 0.00000 -0.00528 -0.00553 -0.97139 D10 -3.10280 0.00076 0.00000 0.01484 0.01479 -3.08801 D11 1.15992 0.00130 0.00000 0.02291 0.02290 1.18282 D12 -3.13140 0.00150 0.00000 0.00869 0.00885 -3.12256 D13 1.01484 0.00021 0.00000 0.02881 0.02917 1.04400 D14 -1.00563 0.00075 0.00000 0.03688 0.03727 -0.96835 D15 1.14572 0.00151 0.00000 0.00719 0.00678 1.15251 D16 -0.99122 0.00022 0.00000 0.02731 0.02710 -0.96412 D17 -3.01168 0.00076 0.00000 0.03538 0.03521 -2.97647 D18 -2.01496 0.00170 0.00000 0.03147 0.03125 -1.98371 D19 2.15721 0.00081 0.00000 0.04765 0.04718 2.20439 D20 0.00648 0.00030 0.00000 0.00309 0.00313 0.00961 D21 -2.96522 -0.00060 0.00000 0.02039 0.02042 -2.94480 D22 2.97163 0.00124 0.00000 -0.00172 -0.00166 2.96997 D23 -0.00008 0.00035 0.00000 0.01558 0.01563 0.01555 D24 -1.01679 -0.00159 0.00000 -0.01789 -0.01803 -1.03482 D25 -2.93523 -0.00144 0.00000 -0.00718 -0.00721 -2.94243 D26 0.62469 -0.00032 0.00000 -0.02630 -0.02624 0.59845 D27 -1.47188 -0.00181 0.00000 -0.02348 -0.02332 -1.49519 D28 1.95227 -0.00051 0.00000 -0.03548 -0.03563 1.91664 D29 0.03383 -0.00035 0.00000 -0.02477 -0.02480 0.00903 D30 -2.68944 0.00077 0.00000 -0.04390 -0.04383 -2.73327 D31 1.49718 -0.00073 0.00000 -0.04108 -0.04091 1.45627 D32 0.83199 -0.00027 0.00000 0.01607 0.01622 0.84821 D33 2.96618 0.00036 0.00000 0.02053 0.02048 2.98666 D34 -1.30470 -0.00018 0.00000 0.02591 0.02620 -1.27849 D35 2.99947 -0.00073 0.00000 0.00611 0.00612 3.00559 D36 -1.14952 -0.00010 0.00000 0.01057 0.01038 -1.13915 D37 0.86279 -0.00064 0.00000 0.01594 0.01610 0.87888 D38 -1.28376 -0.00025 0.00000 0.00981 0.01001 -1.27375 D39 0.85043 0.00038 0.00000 0.01427 0.01427 0.86470 D40 2.86274 -0.00016 0.00000 0.01965 0.01999 2.88273 D41 1.89148 0.00015 0.00000 0.01056 0.01056 1.90205 D42 -2.29314 -0.00046 0.00000 0.01276 0.01284 -2.28031 D43 0.07214 0.00090 0.00000 -0.00246 -0.00242 0.06972 D44 1.85758 -0.00003 0.00000 -0.03264 -0.03242 1.82516 D45 -1.70242 0.00055 0.00000 -0.09974 -0.09963 -1.80205 D46 -1.72037 0.00076 0.00000 -0.01000 -0.01017 -1.73054 D47 0.06507 -0.00016 0.00000 -0.04018 -0.04017 0.02489 D48 2.78825 0.00041 0.00000 -0.10727 -0.10738 2.68087 D49 1.88168 0.00013 0.00000 -0.05920 -0.05915 1.82253 D50 -2.61607 -0.00079 0.00000 -0.08939 -0.08915 -2.70522 D51 0.10712 -0.00022 0.00000 -0.15648 -0.15635 -0.04924 D52 -1.99060 0.00166 0.00000 0.01816 0.01805 -1.97255 D53 -2.13685 0.00169 0.00000 0.03347 0.03287 -2.10397 D54 1.59091 0.00077 0.00000 -0.02761 -0.02765 1.56326 D55 1.44467 0.00080 0.00000 -0.01230 -0.01283 1.43184 D56 1.97314 -0.00174 0.00000 0.04248 0.04280 2.01594 D57 2.04105 -0.00132 0.00000 0.06330 0.06452 2.10557 D58 -1.56876 -0.00065 0.00000 -0.02236 -0.02230 -1.59107 D59 -1.50085 -0.00023 0.00000 -0.00155 -0.00059 -1.50144 Item Value Threshold Converged? Maximum Force 0.016783 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.149301 0.001800 NO RMS Displacement 0.026483 0.001200 NO Predicted change in Energy=-7.704716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521419 1.259289 0.830037 2 6 0 -2.633499 0.641002 0.272637 3 6 0 -2.758411 -0.755456 0.267312 4 6 0 -1.773551 -1.569652 0.832735 5 6 0 -0.112471 -0.963414 -0.357218 6 6 0 -0.029499 0.404094 -0.413472 7 1 0 -1.362776 2.337536 0.681922 8 1 0 -1.009611 0.836685 1.709804 9 1 0 -3.346477 1.234049 -0.325176 10 1 0 -3.557306 -1.206177 -0.347894 11 1 0 -1.786903 -2.656747 0.659853 12 1 0 -1.208665 -1.253463 1.723917 13 1 0 0.569492 -1.529234 0.292261 14 1 0 -0.550353 -1.527032 -1.191849 15 1 0 0.737589 0.926674 0.176238 16 1 0 -0.362778 0.928957 -1.322087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389135 0.000000 3 C 2.430227 1.402044 0.000000 4 C 2.840155 2.437255 1.397343 0.000000 5 C 2.887060 3.053924 2.726588 2.131361 0.000000 6 C 2.122144 2.703274 3.042200 2.913833 1.371177 7 H 1.099874 2.158814 3.418523 3.931615 3.679585 8 H 1.102057 2.177327 2.770198 2.672698 2.884059 9 H 2.160091 1.103369 2.157544 3.416957 3.910073 10 H 3.407474 2.156513 1.104473 2.169742 3.453391 11 H 3.928712 3.426633 2.170904 1.100838 2.589505 12 H 2.685286 2.779454 2.184359 1.101489 2.369999 13 H 3.526609 3.869039 3.416766 2.404911 1.098658 14 H 3.576950 3.344337 2.756809 2.365791 1.098187 15 H 2.375121 3.384544 3.880704 3.601173 2.140001 16 H 2.466415 2.789666 3.332040 3.588395 2.138852 6 7 8 9 10 6 C 0.000000 7 H 2.591469 0.000000 8 H 2.378246 1.853057 0.000000 9 H 3.420375 2.483345 3.124098 0.000000 10 H 3.878491 4.293528 3.859813 2.449422 0.000000 11 H 3.689071 5.012309 3.729699 4.305909 2.500806 12 H 2.950655 3.742296 2.099653 3.867395 3.132212 13 H 2.143504 4.340208 3.178139 4.832368 4.188631 14 H 2.146255 4.371034 3.770632 4.024053 3.139582 15 H 1.099669 2.580268 2.326506 4.126196 4.823887 16 H 1.100970 2.645778 3.101494 3.160597 3.963944 11 12 13 14 15 11 H 0.000000 12 H 1.853591 0.000000 13 H 2.637994 2.299463 0.000000 14 H 2.496820 3.001651 1.859205 0.000000 15 H 4.409972 3.306994 2.464386 3.090490 0.000000 16 H 4.337452 3.841435 3.085117 2.466582 1.858975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342328 -1.418157 0.533674 2 6 0 1.238657 -0.737360 -0.280454 3 6 0 1.277322 0.664002 -0.300833 4 6 0 0.423201 1.420708 0.505666 5 6 0 -1.447905 0.713970 -0.230665 6 6 0 -1.463399 -0.656226 -0.280149 7 1 0 0.213742 -2.504344 0.417970 8 1 0 0.047393 -1.023524 1.519477 9 1 0 1.809298 -1.289395 -1.046646 10 1 0 1.866265 1.158920 -1.093337 11 1 0 0.329431 2.506139 0.347903 12 1 0 0.122552 1.074748 1.507265 13 1 0 -1.973902 1.240817 0.577301 14 1 0 -1.269777 1.299646 -1.142405 15 1 0 -2.023967 -1.221090 0.478773 16 1 0 -1.342255 -1.163534 -1.249736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3498625 3.8403935 2.4489952 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0232935349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 -0.000584 -0.003155 0.027282 Ang= -3.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112590291398 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008203483 -0.003558494 -0.003888886 2 6 0.007104311 -0.001795227 0.003676922 3 6 0.013175426 -0.006275282 0.006508393 4 6 -0.013645177 0.010708859 -0.006386680 5 6 -0.001973646 -0.011760201 0.000235227 6 6 0.003869699 0.010644915 -0.002021700 7 1 0.000166449 -0.001122938 -0.000592836 8 1 -0.000717863 0.000002279 -0.001332573 9 1 0.001047467 -0.000741549 0.001049958 10 1 0.001998821 0.000342421 0.002051376 11 1 -0.000799837 0.002234843 -0.000127511 12 1 -0.001412809 0.000352648 -0.000995302 13 1 0.000206411 -0.001299834 0.000733589 14 1 0.001010959 -0.000946568 -0.001849702 15 1 0.000428218 0.001552146 0.000370274 16 1 -0.002254945 0.001661982 0.002569453 ------------------------------------------------------------------- Cartesian Forces: Max 0.013645177 RMS 0.004748833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019097607 RMS 0.002490586 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 32 33 35 36 37 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06503 0.00142 0.01058 0.01294 0.02054 Eigenvalues --- 0.02209 0.02336 0.02512 0.03083 0.04351 Eigenvalues --- 0.04419 0.04863 0.05134 0.06293 0.06575 Eigenvalues --- 0.06877 0.07063 0.07181 0.07548 0.07705 Eigenvalues --- 0.08289 0.08739 0.09692 0.11588 0.15535 Eigenvalues --- 0.15822 0.16112 0.18373 0.30104 0.31305 Eigenvalues --- 0.36351 0.36378 0.36426 0.36455 0.36826 Eigenvalues --- 0.36907 0.38474 0.39193 0.42020 0.47984 Eigenvalues --- 0.52186 0.641751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D26 1 0.45231 0.44624 0.27231 0.24852 -0.18053 D5 D6 D30 D48 D50 1 0.17528 0.17475 -0.16905 0.16488 -0.15609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06782 -0.11137 0.00263 -0.06503 2 R2 -0.32055 0.45231 -0.00027 0.00142 3 R3 -0.00609 -0.00476 -0.00169 0.01058 4 R4 -0.00412 -0.00666 -0.00168 0.01294 5 R5 -0.05894 0.24852 -0.00008 0.02054 6 R6 -0.03901 0.05994 0.00018 0.02209 7 R7 -0.01318 -0.00108 0.00003 0.02336 8 R8 0.06608 -0.12635 0.00005 0.02512 9 R9 -0.01366 -0.00074 -0.00004 0.03083 10 R10 -0.32302 0.44624 -0.00001 0.04351 11 R11 -0.00651 -0.00418 -0.00011 0.04419 12 R12 -0.00547 -0.00755 0.00015 0.04863 13 R13 -0.00966 0.27231 -0.00001 0.05134 14 R14 0.10552 -0.12230 -0.00024 0.06293 15 R15 -0.00520 -0.00801 0.00035 0.06575 16 R16 -0.00155 0.00060 -0.00104 0.06877 17 R17 -0.00564 -0.00713 0.00042 0.07063 18 R18 0.00010 -0.00187 0.00028 0.07181 19 R19 0.13993 0.01622 -0.00001 0.07548 20 R20 0.18628 0.03049 -0.00023 0.07705 21 A1 0.03841 -0.04286 -0.00047 0.08289 22 A2 -0.03118 0.02590 -0.00043 0.08739 23 A3 -0.02492 0.03835 -0.00026 0.09692 24 A4 0.05136 -0.01543 -0.00058 0.11588 25 A5 0.02185 -0.02728 0.00081 0.15535 26 A6 0.13517 -0.11636 0.00014 0.15822 27 A7 -0.02118 0.01012 -0.00031 0.16112 28 A8 0.00020 -0.02268 -0.00009 0.18373 29 A9 -0.00570 0.04331 0.00006 0.30104 30 A10 -0.00180 -0.00036 0.00149 0.31305 31 A11 0.01379 -0.04216 -0.00114 0.36351 32 A12 -0.00366 0.04745 -0.00007 0.36378 33 A13 0.01359 -0.04029 -0.00014 0.36426 34 A14 -0.00326 -0.00458 -0.00033 0.36455 35 A15 0.03336 -0.05167 0.00024 0.36826 36 A16 -0.03293 0.00993 0.00095 0.36907 37 A17 -0.02044 0.04487 0.00477 0.38474 38 A18 0.03435 -0.02452 0.00535 0.39193 39 A19 0.03069 -0.00102 -0.01616 0.42020 40 A20 0.13416 -0.11167 -0.01459 0.47984 41 A21 -0.02088 0.00844 -0.01256 0.52186 42 A22 0.01737 0.00875 -0.00469 0.64175 43 A23 0.01903 0.00281 0.000001000.00000 44 A24 0.04031 -0.07184 0.000001000.00000 45 A25 0.14832 -0.06596 0.000001000.00000 46 A26 -0.03970 0.02348 0.000001000.00000 47 A27 -0.05796 0.03118 0.000001000.00000 48 A28 0.01920 -0.00316 0.000001000.00000 49 A29 0.01514 -0.01484 0.000001000.00000 50 A30 0.05146 -0.07452 0.000001000.00000 51 A31 0.12780 -0.08718 0.000001000.00000 52 A32 -0.03754 0.03844 0.000001000.00000 53 A33 -0.05662 0.04954 0.000001000.00000 54 A34 0.00662 -0.00891 0.000001000.00000 55 A35 -0.15158 0.09883 0.000001000.00000 56 A36 -0.11352 0.08199 0.000001000.00000 57 A37 -0.12910 0.11070 0.000001000.00000 58 A38 -0.09495 0.09329 0.000001000.00000 59 D1 -0.04595 0.01779 0.000001000.00000 60 D2 -0.08749 0.01727 0.000001000.00000 61 D3 -0.00542 -0.03418 0.000001000.00000 62 D4 -0.04696 -0.03471 0.000001000.00000 63 D5 -0.22565 0.17528 0.000001000.00000 64 D6 -0.26719 0.17475 0.000001000.00000 65 D7 -0.03789 0.00305 0.000001000.00000 66 D8 -0.07943 0.00252 0.000001000.00000 67 D9 0.03821 0.02636 0.000001000.00000 68 D10 0.05479 0.01814 0.000001000.00000 69 D11 0.04144 0.03481 0.000001000.00000 70 D12 0.05075 0.02286 0.000001000.00000 71 D13 0.06733 0.01464 0.000001000.00000 72 D14 0.05397 0.03131 0.000001000.00000 73 D15 0.03862 0.04240 0.000001000.00000 74 D16 0.05520 0.03417 0.000001000.00000 75 D17 0.04184 0.05084 0.000001000.00000 76 D18 0.02156 0.04833 0.000001000.00000 77 D19 0.05708 0.01948 0.000001000.00000 78 D20 -0.00279 0.00644 0.000001000.00000 79 D21 -0.04296 -0.00846 0.000001000.00000 80 D22 0.03666 0.01110 0.000001000.00000 81 D23 -0.00351 -0.00380 0.000001000.00000 82 D24 0.04772 -0.02452 0.000001000.00000 83 D25 0.00023 0.00779 0.000001000.00000 84 D26 0.22390 -0.18053 0.000001000.00000 85 D27 0.04262 0.00293 0.000001000.00000 86 D28 0.09030 -0.01304 0.000001000.00000 87 D29 0.04281 0.01927 0.000001000.00000 88 D30 0.26648 -0.16905 0.000001000.00000 89 D31 0.08520 0.01441 0.000001000.00000 90 D32 -0.00881 -0.01885 0.000001000.00000 91 D33 -0.02938 -0.02493 0.000001000.00000 92 D34 -0.01260 -0.02526 0.000001000.00000 93 D35 -0.02221 -0.02685 0.000001000.00000 94 D36 -0.04278 -0.03293 0.000001000.00000 95 D37 -0.02599 -0.03326 0.000001000.00000 96 D38 -0.01288 -0.04222 0.000001000.00000 97 D39 -0.03345 -0.04830 0.000001000.00000 98 D40 -0.01667 -0.04862 0.000001000.00000 99 D41 0.00370 -0.04554 0.000001000.00000 100 D42 -0.03472 -0.03298 0.000001000.00000 101 D43 -0.01409 -0.00616 0.000001000.00000 102 D44 0.04200 -0.09028 0.000001000.00000 103 D45 -0.15623 0.08799 0.000001000.00000 104 D46 -0.05740 0.07073 0.000001000.00000 105 D47 -0.00132 -0.01338 0.000001000.00000 106 D48 -0.19955 0.16488 0.000001000.00000 107 D49 0.15671 -0.07197 0.000001000.00000 108 D50 0.21280 -0.15609 0.000001000.00000 109 D51 0.01457 0.02218 0.000001000.00000 110 D52 -0.10225 0.03104 0.000001000.00000 111 D53 -0.12102 0.01895 0.000001000.00000 112 D54 0.11522 -0.11126 0.000001000.00000 113 D55 0.09646 -0.12335 0.000001000.00000 114 D56 0.08264 -0.05791 0.000001000.00000 115 D57 0.11296 -0.04090 0.000001000.00000 116 D58 -0.11827 0.12481 0.000001000.00000 117 D59 -0.08796 0.14182 0.000001000.00000 RFO step: Lambda0=1.060290229D-04 Lambda=-2.01572021D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01502023 RMS(Int)= 0.00019497 Iteration 2 RMS(Cart)= 0.00019657 RMS(Int)= 0.00008056 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62508 -0.00963 0.00000 -0.01763 -0.01765 2.60744 R2 4.01027 -0.00122 0.00000 -0.02209 -0.02206 3.98821 R3 2.07846 -0.00100 0.00000 -0.00228 -0.00228 2.07619 R4 2.08259 -0.00102 0.00000 -0.00226 -0.00216 2.08043 R5 4.66085 -0.00037 0.00000 -0.08835 -0.08838 4.57247 R6 2.64948 -0.00370 0.00000 -0.01030 -0.01027 2.63921 R7 2.08507 -0.00164 0.00000 -0.00359 -0.00359 2.08147 R8 2.64060 -0.01910 0.00000 -0.03277 -0.03274 2.60786 R9 2.08715 -0.00273 0.00000 -0.00543 -0.00543 2.08173 R10 4.02769 -0.00064 0.00000 -0.02376 -0.02368 4.00401 R11 2.08028 -0.00218 0.00000 -0.00416 -0.00416 2.07612 R12 2.08151 -0.00151 0.00000 -0.00240 -0.00238 2.07913 R13 4.47070 0.00141 0.00000 0.03537 0.03535 4.50605 R14 2.59115 0.01039 0.00000 0.03126 0.03124 2.62239 R15 2.07616 0.00123 0.00000 0.00408 0.00408 2.08024 R16 2.07527 0.00008 0.00000 0.00157 0.00165 2.07693 R17 2.07807 0.00123 0.00000 0.00263 0.00263 2.08070 R18 2.08053 -0.00072 0.00000 -0.00207 -0.00194 2.07859 R19 5.86097 -0.00041 0.00000 -0.07162 -0.07176 5.78922 R20 5.67230 0.00029 0.00000 0.03395 0.03391 5.70621 A1 1.71967 0.00021 0.00000 0.01660 0.01645 1.73612 A2 2.09182 0.00117 0.00000 0.00199 0.00210 2.09392 A3 2.11932 -0.00113 0.00000 -0.00691 -0.00698 2.11234 A4 1.53713 0.00091 0.00000 0.02013 0.02024 1.55737 A5 1.78723 -0.00104 0.00000 -0.01181 -0.01174 1.77549 A6 1.55755 0.00064 0.00000 0.00022 0.00036 1.55791 A7 2.00033 -0.00004 0.00000 0.00231 0.00225 2.00258 A8 1.51681 -0.00108 0.00000 -0.02368 -0.02369 1.49311 A9 2.11316 0.00135 0.00000 0.00093 0.00086 2.11402 A10 2.08918 -0.00085 0.00000 -0.00172 -0.00169 2.08750 A11 2.06658 -0.00033 0.00000 0.00214 0.00214 2.06871 A12 2.11300 0.00266 0.00000 0.00435 0.00434 2.11734 A13 2.06351 -0.00030 0.00000 0.00290 0.00290 2.06641 A14 2.09141 -0.00213 0.00000 -0.00559 -0.00563 2.08579 A15 1.72910 0.00138 0.00000 0.01322 0.01314 1.74224 A16 2.09821 -0.00018 0.00000 -0.00604 -0.00611 2.09211 A17 2.11949 -0.00050 0.00000 -0.00347 -0.00357 2.11592 A18 1.57843 0.00160 0.00000 0.01185 0.01183 1.59026 A19 1.77487 -0.00069 0.00000 0.00178 0.00176 1.77663 A20 1.54117 0.00018 0.00000 0.00410 0.00424 1.54541 A21 2.00067 0.00032 0.00000 0.00216 0.00212 2.00279 A22 1.46024 -0.00079 0.00000 0.00418 0.00430 1.46453 A23 1.93236 -0.00250 0.00000 -0.00900 -0.00922 1.92314 A24 1.57802 0.00039 0.00000 0.00066 0.00079 1.57882 A25 1.53837 0.00104 0.00000 0.02983 0.02994 1.56832 A26 2.09477 0.00129 0.00000 -0.00176 -0.00182 2.09294 A27 2.09995 -0.00013 0.00000 -0.00035 -0.00037 2.09957 A28 2.01803 -0.00076 0.00000 -0.00640 -0.00656 2.01146 A29 1.91275 -0.00262 0.00000 -0.00040 -0.00050 1.91224 A30 1.55546 0.00013 0.00000 0.01370 0.01362 1.56908 A31 1.64954 0.00061 0.00000 -0.03783 -0.03765 1.61189 A32 2.08766 0.00187 0.00000 0.00447 0.00442 2.09208 A33 2.08402 -0.00010 0.00000 0.00911 0.00882 2.09285 A34 2.01217 -0.00089 0.00000 -0.00253 -0.00253 2.00964 A35 1.12077 -0.00091 0.00000 -0.02659 -0.02652 1.09425 A36 0.79877 -0.00060 0.00000 -0.02431 -0.02428 0.77449 A37 1.03088 -0.00046 0.00000 0.02742 0.02735 1.05822 A38 0.71084 -0.00020 0.00000 0.02655 0.02652 0.73736 D1 1.05533 0.00162 0.00000 -0.00976 -0.00985 1.04548 D2 -1.90271 0.00051 0.00000 -0.01853 -0.01860 -1.92131 D3 2.96927 0.00094 0.00000 -0.01231 -0.01234 2.95694 D4 0.01124 -0.00017 0.00000 -0.02107 -0.02109 -0.00985 D5 -0.59149 0.00095 0.00000 -0.01903 -0.01905 -0.61054 D6 2.73366 -0.00016 0.00000 -0.02779 -0.02780 2.70586 D7 1.48015 0.00176 0.00000 0.00357 0.00348 1.48363 D8 -1.47788 0.00065 0.00000 -0.00519 -0.00527 -1.48315 D9 -0.97139 0.00227 0.00000 0.03063 0.03056 -0.94083 D10 -3.08801 0.00072 0.00000 0.02031 0.02027 -3.06774 D11 1.18282 0.00159 0.00000 0.02252 0.02267 1.20549 D12 -3.12256 0.00127 0.00000 0.02632 0.02626 -3.09630 D13 1.04400 -0.00028 0.00000 0.01600 0.01597 1.05997 D14 -0.96835 0.00059 0.00000 0.01821 0.01837 -0.94999 D15 1.15251 0.00125 0.00000 0.02493 0.02488 1.17738 D16 -0.96412 -0.00030 0.00000 0.01462 0.01459 -0.94953 D17 -2.97647 0.00057 0.00000 0.01683 0.01699 -2.95949 D18 -1.98371 0.00134 0.00000 0.01378 0.01368 -1.97002 D19 2.20439 0.00016 0.00000 0.01177 0.01185 2.21624 D20 0.00961 0.00013 0.00000 -0.00192 -0.00202 0.00759 D21 -2.94480 -0.00099 0.00000 -0.01137 -0.01147 -2.95627 D22 2.96997 0.00117 0.00000 0.00634 0.00625 2.97621 D23 0.01555 0.00005 0.00000 -0.00311 -0.00320 0.01235 D24 -1.03482 -0.00157 0.00000 0.00202 0.00194 -1.03288 D25 -2.94243 -0.00159 0.00000 -0.00678 -0.00671 -2.94914 D26 0.59845 -0.00059 0.00000 0.01443 0.01441 0.61286 D27 -1.49519 -0.00156 0.00000 0.00540 0.00547 -1.48973 D28 1.91664 -0.00022 0.00000 0.01254 0.01241 1.92905 D29 0.00903 -0.00025 0.00000 0.00374 0.00376 0.01279 D30 -2.73327 0.00075 0.00000 0.02495 0.02487 -2.70840 D31 1.45627 -0.00022 0.00000 0.01592 0.01593 1.47220 D32 0.84821 -0.00091 0.00000 0.01292 0.01294 0.86115 D33 2.98666 0.00006 0.00000 0.00904 0.00903 2.99570 D34 -1.27849 -0.00072 0.00000 0.00239 0.00246 -1.27603 D35 3.00559 -0.00084 0.00000 0.01171 0.01170 3.01729 D36 -1.13915 0.00013 0.00000 0.00783 0.00779 -1.13136 D37 0.87888 -0.00065 0.00000 0.00118 0.00122 0.88010 D38 -1.27375 -0.00052 0.00000 0.01492 0.01490 -1.25885 D39 0.86470 0.00045 0.00000 0.01103 0.01099 0.87569 D40 2.88273 -0.00033 0.00000 0.00438 0.00442 2.88715 D41 1.90205 -0.00002 0.00000 0.00796 0.00795 1.91000 D42 -2.28031 -0.00036 0.00000 0.00017 0.00020 -2.28010 D43 0.06972 0.00029 0.00000 -0.02406 -0.02398 0.04575 D44 1.82516 -0.00037 0.00000 -0.00522 -0.00524 1.81992 D45 -1.80205 0.00140 0.00000 0.01934 0.01942 -1.78263 D46 -1.73054 0.00083 0.00000 -0.01784 -0.01779 -1.74833 D47 0.02489 0.00017 0.00000 0.00100 0.00094 0.02583 D48 2.68087 0.00194 0.00000 0.02556 0.02561 2.70648 D49 1.82253 -0.00012 0.00000 0.00734 0.00740 1.82993 D50 -2.70522 -0.00078 0.00000 0.02618 0.02613 -2.67909 D51 -0.04924 0.00099 0.00000 0.05074 0.05079 0.00156 D52 -1.97255 0.00232 0.00000 -0.00787 -0.00784 -1.98040 D53 -2.10397 0.00219 0.00000 -0.00788 -0.00790 -2.11187 D54 1.56326 0.00095 0.00000 0.01527 0.01523 1.57849 D55 1.43184 0.00082 0.00000 0.01526 0.01518 1.44702 D56 2.01594 -0.00278 0.00000 -0.02228 -0.02237 1.99357 D57 2.10557 -0.00249 0.00000 -0.01498 -0.01506 2.09051 D58 -1.59107 -0.00035 0.00000 0.00296 0.00287 -1.58820 D59 -1.50144 -0.00006 0.00000 0.01027 0.01018 -1.49126 Item Value Threshold Converged? Maximum Force 0.019098 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.059764 0.001800 NO RMS Displacement 0.014983 0.001200 NO Predicted change in Energy=-9.956743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523941 1.256665 0.813509 2 6 0 -2.630760 0.635319 0.272477 3 6 0 -2.750552 -0.756140 0.274486 4 6 0 -1.772480 -1.559446 0.824515 5 6 0 -0.116088 -0.975099 -0.360533 6 6 0 -0.021014 0.408742 -0.401531 7 1 0 -1.363177 2.331199 0.650394 8 1 0 -1.019026 0.844758 1.700867 9 1 0 -3.353409 1.224690 -0.313741 10 1 0 -3.557041 -1.213395 -0.320509 11 1 0 -1.797251 -2.644824 0.656167 12 1 0 -1.210078 -1.244297 1.716080 13 1 0 0.561785 -1.553071 0.286176 14 1 0 -0.534820 -1.527599 -1.213379 15 1 0 0.748546 0.923383 0.194505 16 1 0 -0.367330 0.956227 -1.290461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379795 0.000000 3 C 2.417955 1.396607 0.000000 4 C 2.827078 2.420409 1.380020 0.000000 5 C 2.888113 3.052494 2.718748 2.118829 0.000000 6 C 2.110470 2.704884 3.043736 2.905956 1.387708 7 H 1.098670 2.150720 3.405551 3.915988 3.675433 8 H 1.100914 2.163759 2.756015 2.667561 2.894227 9 H 2.149109 1.101468 2.152473 3.397996 3.914270 10 H 3.394214 2.151133 1.101602 2.148369 3.449427 11 H 3.914214 3.406067 2.149789 1.098636 2.578366 12 H 2.677303 2.763202 2.165537 1.100230 2.362542 13 H 3.538777 3.870604 3.406877 2.395546 1.100816 14 H 3.583121 3.358413 2.778193 2.384497 1.099063 15 H 2.378748 3.392457 3.882123 3.594012 2.158678 16 H 2.419649 2.769272 3.325809 3.574378 2.158219 6 7 8 9 10 6 C 0.000000 7 H 2.569784 0.000000 8 H 2.367745 1.852415 0.000000 9 H 3.431958 2.472841 3.106821 0.000000 10 H 3.891192 4.280168 3.842327 2.446584 0.000000 11 H 3.687548 4.994924 3.724811 4.281997 2.469767 12 H 2.937803 3.734072 2.097828 3.848369 3.107554 13 H 2.159005 4.350366 3.201546 4.837830 4.177101 14 H 2.161599 4.364647 3.788847 4.040901 3.166979 15 H 1.101061 2.578595 2.323708 4.144289 4.834163 16 H 1.099942 2.578599 3.063523 3.153208 3.977728 11 12 13 14 15 11 H 0.000000 12 H 1.851936 0.000000 13 H 2.625618 2.297708 0.000000 14 H 2.517365 3.019597 1.857917 0.000000 15 H 4.407529 3.293969 2.485177 3.104267 0.000000 16 H 4.336081 3.819923 3.105739 2.490659 1.857789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344495 -1.415394 0.517712 2 6 0 1.239110 -0.729884 -0.278263 3 6 0 1.272229 0.666281 -0.290028 4 6 0 0.419168 1.410637 0.499070 5 6 0 -1.445387 0.722476 -0.235302 6 6 0 -1.464967 -0.664722 -0.267416 7 1 0 0.212101 -2.498289 0.387767 8 1 0 0.057079 -1.031751 1.508782 9 1 0 1.823610 -1.276353 -1.035206 10 1 0 1.872987 1.169561 -1.064190 11 1 0 0.335670 2.494904 0.342889 12 1 0 0.120708 1.065094 1.500083 13 1 0 -1.970655 1.260504 0.568698 14 1 0 -1.290013 1.296338 -1.159683 15 1 0 -2.026378 -1.223034 0.497725 16 1 0 -1.322994 -1.193335 -1.221504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820416 3.8620484 2.4531709 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2173553943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000516 0.000082 -0.000828 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111735671880 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004001740 0.001278418 0.000788082 2 6 -0.003184846 -0.001911636 -0.001426133 3 6 -0.002284162 0.001774909 -0.001648120 4 6 0.003001189 -0.001212763 0.000976962 5 6 -0.001161806 0.002944826 0.001055149 6 6 -0.000493317 -0.003276454 0.001159495 7 1 0.000185880 0.000285844 -0.000073837 8 1 0.000313284 0.000117307 0.000185377 9 1 -0.000233707 -0.000048921 -0.000403765 10 1 -0.000425125 0.000011190 -0.000146181 11 1 0.000226132 -0.000339325 0.000028637 12 1 0.000076349 0.000074900 0.000596953 13 1 0.000016697 0.000495339 -0.000524962 14 1 0.000476250 0.000474399 -0.000780380 15 1 -0.000121486 -0.000450747 -0.000319336 16 1 -0.000393072 -0.000217287 0.000532061 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001740 RMS 0.001320410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028400 RMS 0.000648504 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 31 32 33 34 35 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06182 -0.00545 0.00793 0.01087 0.02055 Eigenvalues --- 0.02192 0.02315 0.02493 0.03085 0.04344 Eigenvalues --- 0.04428 0.04798 0.05120 0.06329 0.06521 Eigenvalues --- 0.06971 0.07078 0.07175 0.07501 0.07696 Eigenvalues --- 0.08333 0.08695 0.09740 0.11464 0.15526 Eigenvalues --- 0.15849 0.16124 0.18404 0.30048 0.31204 Eigenvalues --- 0.36356 0.36378 0.36426 0.36455 0.36826 Eigenvalues --- 0.36923 0.38477 0.39375 0.44195 0.49492 Eigenvalues --- 0.53064 0.642371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R13 D6 1 0.45502 0.44870 0.26885 0.25914 0.19145 D5 D26 D30 D48 D50 1 0.18346 -0.18145 -0.17206 0.16567 -0.15925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07367 -0.11409 -0.00149 -0.06182 2 R2 -0.32144 0.45502 -0.00057 -0.00545 3 R3 -0.00577 -0.00510 0.00012 0.00793 4 R4 -0.00435 -0.00767 -0.00068 0.01087 5 R5 -0.04254 0.26885 0.00012 0.02055 6 R6 -0.03760 0.06238 0.00002 0.02192 7 R7 -0.01268 -0.00114 0.00003 0.02315 8 R8 0.07440 -0.10816 0.00011 0.02493 9 R9 -0.01274 0.00042 -0.00002 0.03085 10 R10 -0.32270 0.44870 0.00001 0.04344 11 R11 -0.00575 -0.00272 0.00005 0.04428 12 R12 -0.00487 -0.00650 0.00002 0.04798 13 R13 -0.02257 0.25914 0.00005 0.05120 14 R14 0.10005 -0.12895 0.00007 0.06329 15 R15 -0.00637 -0.00931 -0.00016 0.06521 16 R16 -0.00136 -0.00045 -0.00007 0.06971 17 R17 -0.00648 -0.00851 0.00027 0.07078 18 R18 -0.00099 -0.00130 -0.00032 0.07175 19 R19 0.15376 0.03998 0.00021 0.07501 20 R20 0.17488 0.02922 -0.00026 0.07696 21 A1 0.03627 -0.05091 0.00000 0.08333 22 A2 -0.03280 0.02438 0.00001 0.08695 23 A3 -0.02568 0.04137 0.00007 0.09740 24 A4 0.04728 -0.03259 0.00011 0.11464 25 A5 0.02621 -0.02154 -0.00043 0.15526 26 A6 0.13566 -0.11158 -0.00024 0.15849 27 A7 -0.02100 0.00906 0.00018 0.16124 28 A8 0.00539 -0.00452 -0.00030 0.18404 29 A9 -0.00587 0.04039 -0.00011 0.30048 30 A10 -0.00180 -0.00110 -0.00008 0.31204 31 A11 0.01352 -0.03988 0.00009 0.36356 32 A12 -0.00572 0.04165 -0.00003 0.36378 33 A13 0.01354 -0.03919 0.00001 0.36426 34 A14 -0.00168 -0.00039 -0.00004 0.36455 35 A15 0.03193 -0.05505 -0.00004 0.36826 36 A16 -0.03271 0.01796 -0.00032 0.36923 37 A17 -0.02309 0.04292 -0.00074 0.38477 38 A18 0.03369 -0.03000 -0.00052 0.39375 39 A19 0.03073 -0.00770 0.00458 0.44195 40 A20 0.13522 -0.10854 -0.00207 0.49492 41 A21 -0.02244 0.00832 0.00427 0.53064 42 A22 0.01786 0.00364 -0.00101 0.64237 43 A23 0.02030 0.00197 0.000001000.00000 44 A24 0.04297 -0.06816 0.000001000.00000 45 A25 0.14328 -0.07523 0.000001000.00000 46 A26 -0.04004 0.02992 0.000001000.00000 47 A27 -0.06027 0.02551 0.000001000.00000 48 A28 0.01759 0.00187 0.000001000.00000 49 A29 0.01533 -0.01527 0.000001000.00000 50 A30 0.05122 -0.07896 0.000001000.00000 51 A31 0.13487 -0.07502 0.000001000.00000 52 A32 -0.03876 0.04043 0.000001000.00000 53 A33 -0.05596 0.03854 0.000001000.00000 54 A34 0.00902 -0.00692 0.000001000.00000 55 A35 -0.14573 0.10531 0.000001000.00000 56 A36 -0.10863 0.08838 0.000001000.00000 57 A37 -0.13654 0.10374 0.000001000.00000 58 A38 -0.10042 0.08510 0.000001000.00000 59 D1 -0.04603 0.02857 0.000001000.00000 60 D2 -0.08654 0.03656 0.000001000.00000 61 D3 -0.00234 -0.02248 0.000001000.00000 62 D4 -0.04285 -0.01448 0.000001000.00000 63 D5 -0.22389 0.18346 0.000001000.00000 64 D6 -0.26440 0.19145 0.000001000.00000 65 D7 -0.03833 0.00338 0.000001000.00000 66 D8 -0.07884 0.01138 0.000001000.00000 67 D9 0.03246 0.00136 0.000001000.00000 68 D10 0.04972 -0.00615 0.000001000.00000 69 D11 0.03606 0.00561 0.000001000.00000 70 D12 0.04586 0.00070 0.000001000.00000 71 D13 0.06312 -0.00681 0.000001000.00000 72 D14 0.04946 0.00495 0.000001000.00000 73 D15 0.03491 0.01811 0.000001000.00000 74 D16 0.05218 0.01061 0.000001000.00000 75 D17 0.03852 0.02236 0.000001000.00000 76 D18 0.01684 0.02625 0.000001000.00000 77 D19 0.05476 -0.00171 0.000001000.00000 78 D20 -0.00173 0.00505 0.000001000.00000 79 D21 -0.04119 -0.00800 0.000001000.00000 80 D22 0.03689 0.00082 0.000001000.00000 81 D23 -0.00257 -0.01223 0.000001000.00000 82 D24 0.04769 -0.02752 0.000001000.00000 83 D25 0.00157 0.01188 0.000001000.00000 84 D26 0.22336 -0.18145 0.000001000.00000 85 D27 0.04304 -0.00199 0.000001000.00000 86 D28 0.08909 -0.01813 0.000001000.00000 87 D29 0.04297 0.02127 0.000001000.00000 88 D30 0.26476 -0.17206 0.000001000.00000 89 D31 0.08444 0.00740 0.000001000.00000 90 D32 -0.01228 -0.02603 0.000001000.00000 91 D33 -0.03220 -0.02286 0.000001000.00000 92 D34 -0.01346 -0.02163 0.000001000.00000 93 D35 -0.02526 -0.02943 0.000001000.00000 94 D36 -0.04518 -0.02626 0.000001000.00000 95 D37 -0.02644 -0.02504 0.000001000.00000 96 D38 -0.01656 -0.04517 0.000001000.00000 97 D39 -0.03648 -0.04199 0.000001000.00000 98 D40 -0.01774 -0.04077 0.000001000.00000 99 D41 0.00223 -0.04398 0.000001000.00000 100 D42 -0.03515 -0.02269 0.000001000.00000 101 D43 -0.00978 0.01086 0.000001000.00000 102 D44 0.04568 -0.07842 0.000001000.00000 103 D45 -0.16191 0.09627 0.000001000.00000 104 D46 -0.05729 0.08026 0.000001000.00000 105 D47 -0.00182 -0.00903 0.000001000.00000 106 D48 -0.20942 0.16567 0.000001000.00000 107 D49 0.15457 -0.06996 0.000001000.00000 108 D50 0.21003 -0.15925 0.000001000.00000 109 D51 0.00244 0.01544 0.000001000.00000 110 D52 -0.10003 0.03910 0.000001000.00000 111 D53 -0.11983 0.03177 0.000001000.00000 112 D54 0.11510 -0.11084 0.000001000.00000 113 D55 0.09531 -0.11816 0.000001000.00000 114 D56 0.08886 -0.05521 0.000001000.00000 115 D57 0.11734 -0.05369 0.000001000.00000 116 D58 -0.12049 0.12293 0.000001000.00000 117 D59 -0.09202 0.12445 0.000001000.00000 RFO step: Lambda0=3.578181034D-05 Lambda=-5.50699977D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.05082973 RMS(Int)= 0.00233322 Iteration 2 RMS(Cart)= 0.00230889 RMS(Int)= 0.00117336 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00117335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 0.00403 0.00000 0.01706 0.01771 2.62514 R2 3.98821 -0.00044 0.00000 0.03893 0.03733 4.02554 R3 2.07619 0.00032 0.00000 0.00247 0.00247 2.07866 R4 2.08043 0.00036 0.00000 0.00027 0.00283 2.08326 R5 4.57247 -0.00071 0.00000 -0.10582 -0.10453 4.46794 R6 2.63921 -0.00071 0.00000 0.00357 0.00453 2.64374 R7 2.08147 0.00034 0.00000 0.00340 0.00340 2.08487 R8 2.60786 0.00325 0.00000 0.01003 0.01040 2.61826 R9 2.08173 0.00039 0.00000 0.00339 0.00339 2.08512 R10 4.00401 -0.00031 0.00000 0.01160 0.01132 4.01532 R11 2.07612 0.00033 0.00000 0.00212 0.00212 2.07824 R12 2.07913 0.00036 0.00000 0.00107 0.00133 2.08046 R13 4.50605 -0.00024 0.00000 0.09077 0.09164 4.59769 R14 2.62239 -0.00351 0.00000 -0.03562 -0.03662 2.58577 R15 2.08024 -0.00056 0.00000 -0.00074 -0.00074 2.07950 R16 2.07693 0.00019 0.00000 -0.00170 -0.00176 2.07517 R17 2.08070 -0.00047 0.00000 -0.00252 -0.00252 2.07818 R18 2.07859 0.00013 0.00000 -0.00584 -0.00352 2.07507 R19 5.78922 -0.00019 0.00000 -0.15490 -0.15739 5.63183 R20 5.70621 0.00020 0.00000 0.06794 0.06770 5.77391 A1 1.73612 -0.00031 0.00000 0.02425 0.02075 1.75687 A2 2.09392 -0.00009 0.00000 -0.00522 -0.00431 2.08961 A3 2.11234 0.00021 0.00000 0.01092 0.01162 2.12396 A4 1.55737 -0.00046 0.00000 0.07176 0.07121 1.62857 A5 1.77549 0.00015 0.00000 -0.01335 -0.01292 1.76257 A6 1.55791 0.00003 0.00000 -0.03656 -0.03442 1.52349 A7 2.00258 -0.00006 0.00000 0.00422 0.00271 2.00529 A8 1.49311 0.00013 0.00000 -0.06732 -0.06560 1.42752 A9 2.11402 -0.00046 0.00000 0.00960 0.00931 2.12333 A10 2.08750 0.00048 0.00000 0.00141 0.00158 2.08908 A11 2.06871 -0.00007 0.00000 -0.00872 -0.00883 2.05989 A12 2.11734 -0.00054 0.00000 0.00586 0.00532 2.12266 A13 2.06641 0.00003 0.00000 -0.00380 -0.00359 2.06282 A14 2.08579 0.00047 0.00000 -0.00128 -0.00107 2.08472 A15 1.74224 -0.00017 0.00000 -0.00605 -0.00722 1.73502 A16 2.09211 -0.00019 0.00000 -0.01335 -0.01274 2.07937 A17 2.11592 0.00024 0.00000 0.00947 0.00939 2.12531 A18 1.59026 -0.00037 0.00000 -0.02542 -0.02535 1.56490 A19 1.77663 0.00011 0.00000 0.01607 0.01646 1.79309 A20 1.54541 0.00002 0.00000 -0.00806 -0.00766 1.53775 A21 2.00279 -0.00002 0.00000 0.00394 0.00361 2.00639 A22 1.46453 0.00013 0.00000 0.03719 0.03751 1.50204 A23 1.92314 0.00057 0.00000 0.00472 0.00147 1.92462 A24 1.57882 0.00004 0.00000 -0.02517 -0.02489 1.55393 A25 1.56832 -0.00003 0.00000 0.04403 0.04507 1.61339 A26 2.09294 -0.00045 0.00000 -0.01682 -0.01643 2.07652 A27 2.09957 -0.00001 0.00000 0.01256 0.01245 2.11202 A28 2.01146 0.00022 0.00000 -0.00590 -0.00604 2.00543 A29 1.91224 0.00066 0.00000 0.01799 0.01631 1.92856 A30 1.56908 -0.00006 0.00000 0.01508 0.01450 1.58358 A31 1.61189 -0.00021 0.00000 -0.07598 -0.07393 1.53796 A32 2.09208 -0.00031 0.00000 -0.01016 -0.01010 2.08198 A33 2.09285 -0.00010 0.00000 0.03165 0.03203 2.12488 A34 2.00964 0.00025 0.00000 -0.00411 -0.00512 2.00452 A35 1.09425 -0.00005 0.00000 -0.03320 -0.03386 1.06038 A36 0.77449 -0.00010 0.00000 -0.03733 -0.03752 0.73697 A37 1.05822 0.00009 0.00000 0.06402 0.06269 1.12091 A38 0.73736 0.00004 0.00000 0.06143 0.06338 0.80074 D1 1.04548 -0.00035 0.00000 -0.04280 -0.04285 1.00263 D2 -1.92131 -0.00002 0.00000 -0.05721 -0.05640 -1.97771 D3 2.95694 -0.00040 0.00000 -0.04476 -0.04633 2.91060 D4 -0.00985 -0.00008 0.00000 -0.05917 -0.05988 -0.06973 D5 -0.61054 -0.00024 0.00000 -0.01677 -0.01735 -0.62789 D6 2.70586 0.00009 0.00000 -0.03118 -0.03090 2.67496 D7 1.48363 -0.00030 0.00000 -0.00895 -0.01177 1.47187 D8 -1.48315 0.00003 0.00000 -0.02336 -0.02532 -1.50847 D9 -0.94083 -0.00029 0.00000 0.12455 0.12397 -0.81685 D10 -3.06774 -0.00007 0.00000 0.12534 0.12491 -2.94283 D11 1.20549 -0.00031 0.00000 0.13010 0.13053 1.33602 D12 -3.09630 -0.00013 0.00000 0.12596 0.12565 -2.97065 D13 1.05997 0.00009 0.00000 0.12675 0.12658 1.18656 D14 -0.94999 -0.00016 0.00000 0.13151 0.13220 -0.81778 D15 1.17738 -0.00009 0.00000 0.13091 0.13080 1.30819 D16 -0.94953 0.00012 0.00000 0.13169 0.13174 -0.81779 D17 -2.95949 -0.00012 0.00000 0.13646 0.13736 -2.82213 D18 -1.97002 -0.00015 0.00000 0.10607 0.10620 -1.86382 D19 2.21624 -0.00009 0.00000 0.11426 0.11625 2.33248 D20 0.00759 -0.00003 0.00000 -0.00631 -0.00656 0.00103 D21 -2.95627 0.00017 0.00000 -0.01122 -0.01077 -2.96703 D22 2.97621 -0.00029 0.00000 0.00891 0.00775 2.98397 D23 0.01235 -0.00010 0.00000 0.00400 0.00355 0.01590 D24 -1.03288 0.00030 0.00000 0.00174 0.00239 -1.03048 D25 -2.94914 0.00036 0.00000 -0.00853 -0.00783 -2.95697 D26 0.61286 0.00027 0.00000 -0.00953 -0.00927 0.60360 D27 -1.48973 0.00030 0.00000 0.02034 0.02152 -1.46821 D28 1.92905 0.00006 0.00000 0.00647 0.00641 1.93546 D29 0.01279 0.00011 0.00000 -0.00381 -0.00381 0.00897 D30 -2.70840 0.00003 0.00000 -0.00481 -0.00525 -2.71365 D31 1.47220 0.00006 0.00000 0.02506 0.02554 1.49774 D32 0.86115 0.00055 0.00000 0.08819 0.08806 0.94922 D33 2.99570 0.00022 0.00000 0.05987 0.05982 3.05551 D34 -1.27603 0.00044 0.00000 0.05429 0.05348 -1.22255 D35 3.01729 0.00033 0.00000 0.07714 0.07730 3.09459 D36 -1.13136 -0.00001 0.00000 0.04882 0.04905 -1.08230 D37 0.88010 0.00022 0.00000 0.04324 0.04272 0.92282 D38 -1.25885 0.00032 0.00000 0.08052 0.08041 -1.17844 D39 0.87569 -0.00002 0.00000 0.05220 0.05216 0.92785 D40 2.88715 0.00020 0.00000 0.04662 0.04582 2.93297 D41 1.91000 0.00032 0.00000 0.04515 0.04435 1.95435 D42 -2.28010 0.00017 0.00000 0.03311 0.03243 -2.24768 D43 0.04575 0.00000 0.00000 -0.12161 -0.12136 -0.07562 D44 1.81992 0.00021 0.00000 -0.09579 -0.09745 1.72247 D45 -1.78263 -0.00013 0.00000 -0.05431 -0.05505 -1.83768 D46 -1.74833 -0.00020 0.00000 -0.08452 -0.08312 -1.83145 D47 0.02583 0.00000 0.00000 -0.05871 -0.05920 -0.03336 D48 2.70648 -0.00034 0.00000 -0.01722 -0.01681 2.68967 D49 1.82993 0.00035 0.00000 -0.05650 -0.05618 1.77375 D50 -2.67909 0.00056 0.00000 -0.03069 -0.03226 -2.71135 D51 0.00156 0.00022 0.00000 0.01080 0.01013 0.01169 D52 -1.98040 -0.00066 0.00000 -0.03675 -0.03517 -2.01556 D53 -2.11187 -0.00059 0.00000 -0.01655 -0.01490 -2.12677 D54 1.57849 0.00003 0.00000 -0.00707 -0.00653 1.57197 D55 1.44702 0.00010 0.00000 0.01312 0.01374 1.46076 D56 1.99357 0.00062 0.00000 -0.01825 -0.02030 1.97326 D57 2.09051 0.00057 0.00000 0.04981 0.04511 2.13562 D58 -1.58820 0.00015 0.00000 0.01925 0.01852 -1.56968 D59 -1.49126 0.00011 0.00000 0.08731 0.08394 -1.40732 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.190465 0.001800 NO RMS Displacement 0.050284 0.001200 NO Predicted change in Energy=-1.346988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541779 1.282753 0.782607 2 6 0 -2.651187 0.625058 0.266439 3 6 0 -2.756178 -0.769745 0.293230 4 6 0 -1.758876 -1.562948 0.837187 5 6 0 -0.132790 -0.970697 -0.395669 6 6 0 0.015072 0.389264 -0.364450 7 1 0 -1.384587 2.347571 0.555880 8 1 0 -1.018040 0.917396 1.681231 9 1 0 -3.401461 1.190321 -0.312153 10 1 0 -3.574241 -1.241947 -0.277107 11 1 0 -1.796306 -2.651188 0.682917 12 1 0 -1.169578 -1.237238 1.708219 13 1 0 0.535146 -1.593773 0.217983 14 1 0 -0.555533 -1.473759 -1.275504 15 1 0 0.774943 0.832807 0.295295 16 1 0 -0.291242 1.023238 -1.207084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389165 0.000000 3 C 2.434543 1.399005 0.000000 4 C 2.854491 2.430914 1.385522 0.000000 5 C 2.907167 3.054038 2.719766 2.124818 0.000000 6 C 2.130223 2.750011 3.075008 2.898613 1.368332 7 H 1.099979 2.157569 3.415832 3.938450 3.671968 8 H 1.102413 2.180428 2.791794 2.722747 2.943141 9 H 2.159967 1.103268 2.150520 3.405811 3.919334 10 H 3.409986 2.152482 1.103398 2.154122 3.454160 11 H 3.943427 3.411461 2.147798 1.099758 2.598978 12 H 2.710285 2.782452 2.176704 1.100934 2.360576 13 H 3.592606 3.883076 3.393744 2.376321 1.100423 14 H 3.578668 3.342812 2.792741 2.432993 1.098132 15 H 2.409798 3.432545 3.877756 3.528956 2.134019 16 H 2.364331 2.810544 3.397298 3.608510 2.158536 6 7 8 9 10 6 C 0.000000 7 H 2.577018 0.000000 8 H 2.351820 1.856387 0.000000 9 H 3.509576 2.482033 3.119096 0.000000 10 H 3.943558 4.286385 3.877115 2.438649 0.000000 11 H 3.690856 5.017295 3.786439 4.280639 2.463465 12 H 2.888748 3.771601 2.160124 3.867330 3.118324 13 H 2.131230 4.397016 3.295368 4.850680 4.154029 14 H 2.150922 4.317854 3.830642 4.015554 3.187967 15 H 1.099726 2.650658 2.267766 4.235464 4.852593 16 H 1.098081 2.461159 2.980235 3.240722 4.095608 11 12 13 14 15 11 H 0.000000 12 H 1.855610 0.000000 13 H 2.601914 2.292162 0.000000 14 H 2.600245 3.055421 1.853237 0.000000 15 H 4.347390 3.172161 2.439626 3.091573 0.000000 16 H 4.397582 3.792126 3.092326 2.511877 1.852068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353267 -1.441377 0.487311 2 6 0 1.257626 -0.719744 -0.281556 3 6 0 1.281438 0.678987 -0.267379 4 6 0 0.404625 1.412513 0.515441 5 6 0 -1.438048 0.715695 -0.280707 6 6 0 -1.490987 -0.650584 -0.227687 7 1 0 0.209324 -2.514956 0.295837 8 1 0 0.048306 -1.104135 1.491592 9 1 0 1.873240 -1.241036 -1.034202 10 1 0 1.901901 1.197392 -1.018224 11 1 0 0.336644 2.500206 0.367888 12 1 0 0.071218 1.055842 1.502194 13 1 0 -1.968844 1.299903 0.486031 14 1 0 -1.278564 1.239160 -1.232780 15 1 0 -2.034698 -1.136371 0.595591 16 1 0 -1.366048 -1.268941 -1.126469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3696260 3.8222215 2.4221158 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553763535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001177 0.002164 -0.000719 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112424747013 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009451866 -0.004796938 -0.001431787 2 6 0.007999348 0.004097239 0.004413668 3 6 0.005169949 -0.001784536 0.002980846 4 6 -0.007334003 0.003250429 -0.001528847 5 6 0.002734853 -0.012728547 -0.001704120 6 6 0.001540824 0.012973860 -0.000789753 7 1 -0.000758317 -0.000700234 0.001026518 8 1 -0.001572853 -0.000397577 -0.001446003 9 1 0.001849319 -0.000155613 -0.000347678 10 1 0.000925262 0.000409959 0.000392380 11 1 0.001315316 0.000496829 -0.000015936 12 1 -0.000701338 0.000638272 -0.000673010 13 1 0.000091675 -0.001955054 0.000492454 14 1 -0.002161789 -0.000064195 -0.000056045 15 1 0.000467981 0.001524475 0.000753619 16 1 -0.000114361 -0.000808370 -0.002066305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012973860 RMS 0.003806732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011808313 RMS 0.001841749 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 34 35 36 37 38 39 40 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06134 0.00154 0.00645 0.01148 0.02028 Eigenvalues --- 0.02182 0.02245 0.02423 0.03069 0.04236 Eigenvalues --- 0.04441 0.04699 0.05109 0.06320 0.06486 Eigenvalues --- 0.07029 0.07104 0.07225 0.07495 0.07702 Eigenvalues --- 0.08364 0.08695 0.09798 0.11499 0.15577 Eigenvalues --- 0.15855 0.16143 0.18442 0.30220 0.31403 Eigenvalues --- 0.36359 0.36378 0.36427 0.36455 0.36827 Eigenvalues --- 0.36924 0.38455 0.39524 0.44695 0.50042 Eigenvalues --- 0.53301 0.644821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.45740 0.44374 0.26585 0.26550 0.19548 D26 D5 D30 D50 D48 1 -0.18638 0.18587 -0.17760 -0.16964 0.15407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07057 -0.10903 0.00206 -0.06134 2 R2 -0.32867 0.45740 0.00056 0.00154 3 R3 -0.00629 -0.00476 0.00189 0.00645 4 R4 -0.00659 -0.00483 -0.00005 0.01148 5 R5 -0.01696 0.26550 -0.00029 0.02028 6 R6 -0.04006 0.06276 0.00025 0.02182 7 R7 -0.01339 -0.00027 0.00002 0.02245 8 R8 0.06842 -0.10205 -0.00008 0.02423 9 R9 -0.01345 0.00085 0.00020 0.03069 10 R10 -0.32212 0.44374 -0.00017 0.04236 11 R11 -0.00619 -0.00258 0.00019 0.04441 12 R12 -0.00507 -0.00589 -0.00069 0.04699 13 R13 -0.04417 0.26585 0.00020 0.05109 14 R14 0.10980 -0.13719 -0.00023 0.06320 15 R15 -0.00614 -0.01075 -0.00011 0.06486 16 R16 0.00033 0.00001 0.00043 0.07029 17 R17 -0.00582 -0.00997 0.00017 0.07104 18 R18 -0.00157 0.00014 0.00023 0.07225 19 R19 0.19382 0.03259 -0.00021 0.07495 20 R20 0.15930 0.04157 0.00001 0.07702 21 A1 0.03186 -0.05741 0.00034 0.08364 22 A2 -0.03267 0.02613 0.00091 0.08695 23 A3 -0.02628 0.03958 -0.00044 0.09798 24 A4 0.02877 -0.03398 0.00080 0.11499 25 A5 0.03057 -0.02033 0.00031 0.15577 26 A6 0.14015 -0.10657 0.00076 0.15855 27 A7 -0.01675 0.00425 -0.00050 0.16143 28 A8 0.02032 -0.00252 0.00086 0.18442 29 A9 -0.00678 0.03886 0.00124 0.30220 30 A10 -0.00306 0.00139 -0.00067 0.31403 31 A11 0.01467 -0.04103 -0.00055 0.36359 32 A12 -0.01039 0.04338 -0.00007 0.36378 33 A13 0.01593 -0.04118 0.00017 0.36427 34 A14 0.00025 -0.00027 0.00006 0.36455 35 A15 0.03345 -0.05778 0.00012 0.36827 36 A16 -0.02874 0.01681 0.00069 0.36924 37 A17 -0.02512 0.04485 0.00248 0.38455 38 A18 0.04107 -0.04112 0.00157 0.39524 39 A19 0.02567 -0.00846 -0.01428 0.44695 40 A20 0.13706 -0.10712 0.00741 0.50042 41 A21 -0.02414 0.00879 -0.01036 0.53301 42 A22 0.00957 0.00643 0.00256 0.64482 43 A23 0.02019 -0.00208 0.000001000.00000 44 A24 0.04733 -0.06806 0.000001000.00000 45 A25 0.13430 -0.07192 0.000001000.00000 46 A26 -0.03541 0.03036 0.000001000.00000 47 A27 -0.06872 0.02699 0.000001000.00000 48 A28 0.01847 0.00380 0.000001000.00000 49 A29 0.01051 -0.00931 0.000001000.00000 50 A30 0.05043 -0.08182 0.000001000.00000 51 A31 0.14709 -0.07476 0.000001000.00000 52 A32 -0.03701 0.03888 0.000001000.00000 53 A33 -0.05847 0.03586 0.000001000.00000 54 A34 0.01582 -0.01145 0.000001000.00000 55 A35 -0.13634 0.09958 0.000001000.00000 56 A36 -0.10072 0.08311 0.000001000.00000 57 A37 -0.15121 0.10715 0.000001000.00000 58 A38 -0.11248 0.09037 0.000001000.00000 59 D1 -0.03774 0.03111 0.000001000.00000 60 D2 -0.07455 0.04072 0.000001000.00000 61 D3 0.00785 -0.02175 0.000001000.00000 62 D4 -0.02897 -0.01213 0.000001000.00000 63 D5 -0.21959 0.18587 0.000001000.00000 64 D6 -0.25641 0.19548 0.000001000.00000 65 D7 -0.03248 0.00092 0.000001000.00000 66 D8 -0.06930 0.01053 0.000001000.00000 67 D9 0.00225 0.01247 0.000001000.00000 68 D10 0.01762 0.00880 0.000001000.00000 69 D11 0.00348 0.01770 0.000001000.00000 70 D12 0.01531 0.01195 0.000001000.00000 71 D13 0.03067 0.00829 0.000001000.00000 72 D14 0.01654 0.01719 0.000001000.00000 73 D15 0.00432 0.02885 0.000001000.00000 74 D16 0.01969 0.02519 0.000001000.00000 75 D17 0.00556 0.03408 0.000001000.00000 76 D18 -0.01160 0.04333 0.000001000.00000 77 D19 0.02556 0.01237 0.000001000.00000 78 D20 0.00037 0.00119 0.000001000.00000 79 D21 -0.03807 -0.01132 0.000001000.00000 80 D22 0.03506 -0.00464 0.000001000.00000 81 D23 -0.00338 -0.01715 0.000001000.00000 82 D24 0.04513 -0.03122 0.000001000.00000 83 D25 0.00321 0.01047 0.000001000.00000 84 D26 0.22474 -0.18638 0.000001000.00000 85 D27 0.03866 -0.00606 0.000001000.00000 86 D28 0.08554 -0.02244 0.000001000.00000 87 D29 0.04362 0.01925 0.000001000.00000 88 D30 0.26515 -0.17760 0.000001000.00000 89 D31 0.07907 0.00272 0.000001000.00000 90 D32 -0.03357 -0.00708 0.000001000.00000 91 D33 -0.04809 -0.00312 0.000001000.00000 92 D34 -0.02760 -0.00206 0.000001000.00000 93 D35 -0.04323 -0.01357 0.000001000.00000 94 D36 -0.05775 -0.00961 0.000001000.00000 95 D37 -0.03726 -0.00856 0.000001000.00000 96 D38 -0.03414 -0.03022 0.000001000.00000 97 D39 -0.04866 -0.02625 0.000001000.00000 98 D40 -0.02817 -0.02520 0.000001000.00000 99 D41 -0.01049 -0.02618 0.000001000.00000 100 D42 -0.04314 -0.00623 0.000001000.00000 101 D43 0.01502 -0.00119 0.000001000.00000 102 D44 0.06634 -0.09018 0.000001000.00000 103 D45 -0.15108 0.08294 0.000001000.00000 104 D46 -0.03945 0.06993 0.000001000.00000 105 D47 0.01187 -0.01906 0.000001000.00000 106 D48 -0.20555 0.15407 0.000001000.00000 107 D49 0.16515 -0.08065 0.000001000.00000 108 D50 0.21647 -0.16964 0.000001000.00000 109 D51 -0.00095 0.00348 0.000001000.00000 110 D52 -0.09373 0.04286 0.000001000.00000 111 D53 -0.11814 0.04131 0.000001000.00000 112 D54 0.11537 -0.10832 0.000001000.00000 113 D55 0.09097 -0.10987 0.000001000.00000 114 D56 0.09613 -0.05221 0.000001000.00000 115 D57 0.11168 -0.05185 0.000001000.00000 116 D58 -0.12320 0.12445 0.000001000.00000 117 D59 -0.10765 0.12482 0.000001000.00000 RFO step: Lambda0=6.908442312D-05 Lambda=-1.42132909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02569531 RMS(Int)= 0.00060368 Iteration 2 RMS(Cart)= 0.00056355 RMS(Int)= 0.00030494 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 -0.01127 0.00000 -0.01320 -0.01315 2.61200 R2 4.02554 0.00031 0.00000 -0.01993 -0.02029 4.00525 R3 2.07866 -0.00100 0.00000 -0.00175 -0.00175 2.07691 R4 2.08326 -0.00197 0.00000 -0.00370 -0.00293 2.08032 R5 4.46794 0.00168 0.00000 0.05142 0.05174 4.51968 R6 2.64374 -0.00014 0.00000 -0.00352 -0.00345 2.64029 R7 2.08487 -0.00116 0.00000 -0.00254 -0.00254 2.08234 R8 2.61826 -0.00662 0.00000 -0.00742 -0.00740 2.61085 R9 2.08512 -0.00106 0.00000 -0.00292 -0.00292 2.08220 R10 4.01532 -0.00035 0.00000 -0.01199 -0.01177 4.00356 R11 2.07824 -0.00053 0.00000 -0.00174 -0.00174 2.07650 R12 2.08046 -0.00089 0.00000 -0.00028 -0.00020 2.08026 R13 4.59769 0.00052 0.00000 -0.05280 -0.05263 4.54506 R14 2.58577 0.01181 0.00000 0.02689 0.02681 2.61258 R15 2.07950 0.00144 0.00000 -0.00011 -0.00011 2.07939 R16 2.07517 -0.00021 0.00000 0.00215 0.00219 2.07736 R17 2.07818 0.00139 0.00000 0.00099 0.00099 2.07917 R18 2.07507 -0.00034 0.00000 0.00235 0.00311 2.07818 R19 5.63183 0.00049 0.00000 0.08699 0.08619 5.71802 R20 5.77391 0.00042 0.00000 -0.01655 -0.01666 5.75725 A1 1.75687 0.00029 0.00000 -0.01407 -0.01492 1.74195 A2 2.08961 0.00003 0.00000 0.00208 0.00235 2.09196 A3 2.12396 -0.00038 0.00000 -0.00576 -0.00557 2.11839 A4 1.62857 0.00034 0.00000 -0.04331 -0.04348 1.58510 A5 1.76257 -0.00015 0.00000 0.00996 0.00998 1.77254 A6 1.52349 0.00039 0.00000 0.01998 0.02059 1.54408 A7 2.00529 0.00015 0.00000 -0.00203 -0.00250 2.00278 A8 1.42752 0.00006 0.00000 0.03723 0.03774 1.46526 A9 2.12333 0.00201 0.00000 -0.00601 -0.00622 2.11710 A10 2.08908 -0.00179 0.00000 -0.00174 -0.00164 2.08744 A11 2.05989 -0.00014 0.00000 0.00585 0.00584 2.06573 A12 2.12266 0.00141 0.00000 -0.00711 -0.00733 2.11533 A13 2.06282 -0.00046 0.00000 0.00341 0.00353 2.06635 A14 2.08472 -0.00084 0.00000 0.00329 0.00337 2.08809 A15 1.73502 -0.00010 0.00000 -0.00346 -0.00348 1.73155 A16 2.07937 0.00121 0.00000 0.01506 0.01508 2.09445 A17 2.12531 -0.00083 0.00000 -0.00965 -0.00975 2.11557 A18 1.56490 0.00030 0.00000 -0.00949 -0.00946 1.55545 A19 1.79309 -0.00107 0.00000 -0.01604 -0.01603 1.77706 A20 1.53775 0.00048 0.00000 0.01390 0.01401 1.55176 A21 2.00639 -0.00017 0.00000 -0.00390 -0.00381 2.00259 A22 1.50204 -0.00089 0.00000 -0.01272 -0.01250 1.48954 A23 1.92462 -0.00200 0.00000 -0.00409 -0.00500 1.91962 A24 1.55393 0.00001 0.00000 0.01503 0.01517 1.56909 A25 1.61339 0.00051 0.00000 -0.02383 -0.02373 1.58965 A26 2.07652 0.00165 0.00000 0.01657 0.01667 2.09318 A27 2.11202 -0.00038 0.00000 -0.01553 -0.01581 2.09621 A28 2.00543 -0.00060 0.00000 0.00582 0.00592 2.01135 A29 1.92856 -0.00164 0.00000 -0.00933 -0.00932 1.91924 A30 1.58358 -0.00002 0.00000 -0.00100 -0.00129 1.58229 A31 1.53796 0.00083 0.00000 0.03642 0.03684 1.57480 A32 2.08198 0.00121 0.00000 0.01030 0.01032 2.09230 A33 2.12488 -0.00058 0.00000 -0.02662 -0.02655 2.09833 A34 2.00452 -0.00029 0.00000 0.00683 0.00644 2.01096 A35 1.06038 -0.00040 0.00000 0.01699 0.01696 1.07734 A36 0.73697 -0.00016 0.00000 0.01777 0.01788 0.75486 A37 1.12091 -0.00056 0.00000 -0.03161 -0.03189 1.08902 A38 0.80074 -0.00023 0.00000 -0.03312 -0.03244 0.76830 D1 1.00263 0.00131 0.00000 0.03138 0.03144 1.03407 D2 -1.97771 0.00072 0.00000 0.04482 0.04505 -1.93266 D3 2.91060 0.00133 0.00000 0.03490 0.03451 2.94511 D4 -0.06973 0.00074 0.00000 0.04834 0.04811 -0.02162 D5 -0.62789 0.00075 0.00000 0.01763 0.01745 -0.61044 D6 2.67496 0.00016 0.00000 0.03107 0.03106 2.70602 D7 1.47187 0.00107 0.00000 0.01668 0.01596 1.48783 D8 -1.50847 0.00047 0.00000 0.03012 0.02957 -1.47890 D9 -0.81685 0.00065 0.00000 -0.05698 -0.05714 -0.87400 D10 -2.94283 -0.00027 0.00000 -0.06552 -0.06558 -3.00840 D11 1.33602 0.00003 0.00000 -0.07235 -0.07228 1.26374 D12 -2.97065 0.00057 0.00000 -0.05772 -0.05781 -3.02846 D13 1.18656 -0.00035 0.00000 -0.06626 -0.06624 1.12032 D14 -0.81778 -0.00005 0.00000 -0.07309 -0.07294 -0.89073 D15 1.30819 0.00035 0.00000 -0.05987 -0.05994 1.24825 D16 -0.81779 -0.00057 0.00000 -0.06841 -0.06837 -0.88616 D17 -2.82213 -0.00027 0.00000 -0.07523 -0.07507 -2.89720 D18 -1.86382 -0.00009 0.00000 -0.05688 -0.05691 -1.92073 D19 2.33248 -0.00007 0.00000 -0.06417 -0.06352 2.26897 D20 0.00103 -0.00023 0.00000 -0.00062 -0.00076 0.00027 D21 -2.96703 -0.00083 0.00000 0.00172 0.00172 -2.96532 D22 2.98397 0.00021 0.00000 -0.01450 -0.01486 2.96911 D23 0.01590 -0.00039 0.00000 -0.01216 -0.01237 0.00353 D24 -1.03048 -0.00132 0.00000 -0.01344 -0.01341 -1.04390 D25 -2.95697 -0.00043 0.00000 0.00242 0.00257 -2.95440 D26 0.60360 -0.00098 0.00000 -0.00101 -0.00092 0.60268 D27 -1.46821 -0.00135 0.00000 -0.01826 -0.01817 -1.48638 D28 1.93546 -0.00067 0.00000 -0.01581 -0.01593 1.91953 D29 0.00897 0.00022 0.00000 0.00005 0.00006 0.00903 D30 -2.71365 -0.00033 0.00000 -0.00338 -0.00343 -2.71708 D31 1.49774 -0.00070 0.00000 -0.02063 -0.02069 1.47704 D32 0.94922 -0.00161 0.00000 -0.02074 -0.02080 0.92842 D33 3.05551 -0.00022 0.00000 0.00271 0.00266 3.05818 D34 -1.22255 -0.00082 0.00000 0.00909 0.00894 -1.21361 D35 3.09459 -0.00070 0.00000 -0.01127 -0.01124 3.08334 D36 -1.08230 0.00068 0.00000 0.01218 0.01222 -1.07008 D37 0.92282 0.00008 0.00000 0.01856 0.01850 0.94132 D38 -1.17844 -0.00084 0.00000 -0.01315 -0.01313 -1.19157 D39 0.92785 0.00054 0.00000 0.01031 0.01034 0.93819 D40 2.93297 -0.00006 0.00000 0.01669 0.01661 2.94959 D41 1.95435 -0.00078 0.00000 0.00662 0.00644 1.96078 D42 -2.24768 0.00045 0.00000 0.02309 0.02315 -2.22453 D43 -0.07562 0.00001 0.00000 0.04445 0.04452 -0.03109 D44 1.72247 -0.00048 0.00000 0.04231 0.04193 1.76440 D45 -1.83768 0.00040 0.00000 0.01779 0.01749 -1.82019 D46 -1.83145 0.00048 0.00000 0.02047 0.02074 -1.81071 D47 -0.03336 -0.00001 0.00000 0.01832 0.01815 -0.01521 D48 2.68967 0.00087 0.00000 -0.00620 -0.00629 2.68338 D49 1.77375 -0.00099 0.00000 0.00203 0.00220 1.77595 D50 -2.71135 -0.00149 0.00000 -0.00011 -0.00039 -2.71174 D51 0.01169 -0.00061 0.00000 -0.02464 -0.02483 -0.01315 D52 -2.01556 0.00220 0.00000 0.02650 0.02660 -1.98897 D53 -2.12677 0.00221 0.00000 0.03713 0.03702 -2.08975 D54 1.57197 0.00022 0.00000 0.00577 0.00584 1.57781 D55 1.46076 0.00022 0.00000 0.01641 0.01627 1.47702 D56 1.97326 -0.00155 0.00000 0.00675 0.00631 1.97958 D57 2.13562 -0.00181 0.00000 -0.02791 -0.02907 2.10655 D58 -1.56968 -0.00037 0.00000 -0.01554 -0.01571 -1.58538 D59 -1.40732 -0.00063 0.00000 -0.05020 -0.05109 -1.45841 Item Value Threshold Converged? Maximum Force 0.011808 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.111760 0.001800 NO RMS Displacement 0.025871 0.001200 NO Predicted change in Energy=-7.452092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535554 1.266442 0.802173 2 6 0 -2.636422 0.627560 0.263267 3 6 0 -2.748459 -0.765007 0.281266 4 6 0 -1.762044 -1.555221 0.839276 5 6 0 -0.131528 -0.975944 -0.383133 6 6 0 -0.002307 0.400512 -0.377460 7 1 0 -1.378776 2.338036 0.615020 8 1 0 -1.027171 0.875630 1.696994 9 1 0 -3.361335 1.203271 -0.334476 10 1 0 -3.554971 -1.233389 -0.305453 11 1 0 -1.779836 -2.643693 0.689764 12 1 0 -1.193238 -1.220457 1.720306 13 1 0 0.543699 -1.593300 0.228213 14 1 0 -0.574630 -1.484569 -1.251121 15 1 0 0.766378 0.876301 0.249671 16 1 0 -0.330442 0.990941 -1.245285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382208 0.000000 3 C 2.422658 1.397182 0.000000 4 C 2.830982 2.420920 1.381604 0.000000 5 C 2.899058 3.043608 2.708182 2.118591 0.000000 6 C 2.119485 2.720412 3.055112 2.898622 1.382520 7 H 1.099053 2.152007 3.408270 3.918499 3.678913 8 H 1.100860 2.169516 2.767455 2.680439 2.925309 9 H 2.151613 1.101926 2.151482 3.397750 3.896537 10 H 3.399123 2.151814 1.101854 2.151411 3.433988 11 H 3.919371 3.408333 2.152803 1.098836 2.578646 12 H 2.672979 2.760599 2.167252 1.100827 2.368854 13 H 3.582018 3.878997 3.395172 2.385644 1.100366 14 H 3.564752 3.317445 2.755270 2.405141 1.099292 15 H 2.399241 3.411906 3.879300 3.557084 2.153483 16 H 2.391711 2.779446 3.355670 3.588568 2.156736 6 7 8 9 10 6 C 0.000000 7 H 2.575594 0.000000 8 H 2.362085 1.852815 0.000000 9 H 3.453888 2.473818 3.111679 0.000000 10 H 3.911040 4.282309 3.853249 2.444514 0.000000 11 H 3.683173 4.998406 3.737198 4.283613 2.475988 12 H 2.906283 3.730811 2.102785 3.846717 3.111534 13 H 2.154124 4.393283 3.274227 4.835982 4.148907 14 H 2.155079 4.329139 3.803514 3.978750 3.136847 15 H 1.100248 2.621418 2.304682 4.181644 4.840765 16 H 1.099727 2.524759 3.025845 3.171904 4.028463 11 12 13 14 15 11 H 0.000000 12 H 1.852489 0.000000 13 H 2.591365 2.319979 0.000000 14 H 2.561860 3.046606 1.857663 0.000000 15 H 4.366606 3.224788 2.479713 3.102320 0.000000 16 H 4.365286 3.798609 3.100584 2.487532 1.857700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359701 -1.423845 0.504347 2 6 0 1.245582 -0.717018 -0.286925 3 6 0 1.268251 0.679970 -0.281635 4 6 0 0.405287 1.406746 0.515809 5 6 0 -1.439634 0.715675 -0.263366 6 6 0 -1.473973 -0.666241 -0.241236 7 1 0 0.230458 -2.504351 0.350332 8 1 0 0.069001 -1.062576 1.502781 9 1 0 1.832164 -1.247084 -1.054514 10 1 0 1.868887 1.197143 -1.047044 11 1 0 0.314414 2.493266 0.379209 12 1 0 0.099687 1.039979 1.507732 13 1 0 -1.977506 1.290618 0.505359 14 1 0 -1.263367 1.247764 -1.209016 15 1 0 -2.027422 -1.188122 0.553673 16 1 0 -1.337607 -1.238361 -1.170474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780080 3.8551933 2.4501168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1803002277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000213 -0.001747 -0.002015 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111679818108 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104186 -0.000152301 0.000108189 2 6 0.000222520 0.000415432 0.000211145 3 6 -0.000136095 0.000122416 0.000008531 4 6 0.000170030 -0.000020455 0.000254475 5 6 0.000282260 -0.000478875 0.000202909 6 6 -0.000407879 0.000483431 -0.000267773 7 1 0.000009404 -0.000013185 0.000192075 8 1 -0.000285379 -0.000101160 -0.000014130 9 1 0.000162761 -0.000008456 -0.000189729 10 1 -0.000022558 0.000005573 -0.000018275 11 1 0.000101176 -0.000012175 -0.000109821 12 1 0.000023399 0.000011836 -0.000010827 13 1 0.000001837 -0.000032946 0.000021228 14 1 -0.000042385 -0.000003469 -0.000230884 15 1 -0.000057058 0.000096662 0.000009057 16 1 0.000082154 -0.000312328 -0.000166171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483431 RMS 0.000187027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462550 RMS 0.000087414 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05899 0.00144 0.00774 0.01177 0.01975 Eigenvalues --- 0.02148 0.02187 0.02401 0.03063 0.04300 Eigenvalues --- 0.04439 0.04696 0.05115 0.06291 0.06444 Eigenvalues --- 0.06962 0.07067 0.07158 0.07449 0.07678 Eigenvalues --- 0.08316 0.08667 0.09694 0.11037 0.15152 Eigenvalues --- 0.15824 0.16098 0.18392 0.30064 0.31223 Eigenvalues --- 0.36354 0.36378 0.36426 0.36454 0.36826 Eigenvalues --- 0.36925 0.38498 0.39464 0.44781 0.49838 Eigenvalues --- 0.53475 0.645251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.45749 0.44229 0.27981 0.24284 0.18979 D26 D5 D30 D48 D50 1 -0.18648 0.18367 -0.17659 0.17402 -0.15709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07350 -0.10980 -0.00001 -0.05899 2 R2 -0.32399 0.45749 0.00024 0.00144 3 R3 -0.00585 -0.00533 0.00027 0.00774 4 R4 -0.00461 -0.00568 0.00012 0.01177 5 R5 -0.02787 0.24284 0.00007 0.01975 6 R6 -0.03750 0.05970 0.00016 0.02148 7 R7 -0.01275 -0.00095 -0.00002 0.02187 8 R8 0.07166 -0.10394 0.00005 0.02401 9 R9 -0.01271 0.00009 -0.00003 0.03063 10 R10 -0.31993 0.44229 -0.00007 0.04300 11 R11 -0.00575 -0.00265 -0.00008 0.04439 12 R12 -0.00484 -0.00602 -0.00005 0.04696 13 R13 -0.02980 0.27981 0.00003 0.05115 14 R14 0.10168 -0.13166 0.00013 0.06291 15 R15 -0.00608 -0.01117 -0.00008 0.06444 16 R16 -0.00116 0.00212 0.00003 0.06962 17 R17 -0.00602 -0.01025 0.00008 0.07067 18 R18 -0.00142 0.00036 -0.00009 0.07158 19 R19 0.17255 0.02288 -0.00003 0.07449 20 R20 0.16376 0.04972 -0.00010 0.07678 21 A1 0.03430 -0.05771 -0.00011 0.08316 22 A2 -0.03267 0.02776 0.00001 0.08667 23 A3 -0.02541 0.03884 -0.00002 0.09694 24 A4 0.03912 -0.03772 0.00030 0.11037 25 A5 0.02743 -0.02107 0.00003 0.15152 26 A6 0.13703 -0.10684 0.00000 0.15824 27 A7 -0.01938 0.00679 -0.00003 0.16098 28 A8 0.01175 -0.00510 0.00018 0.18392 29 A9 -0.00487 0.03895 0.00015 0.30064 30 A10 -0.00257 0.00254 -0.00025 0.31223 31 A11 0.01319 -0.04177 -0.00003 0.36354 32 A12 -0.00661 0.04246 0.00001 0.36378 33 A13 0.01410 -0.04190 0.00000 0.36426 34 A14 -0.00153 0.00161 -0.00001 0.36454 35 A15 0.03370 -0.05415 -0.00001 0.36826 36 A16 -0.03181 0.01698 0.00004 0.36925 37 A17 -0.02245 0.04500 0.00021 0.38498 38 A18 0.04206 -0.03406 -0.00010 0.39464 39 A19 0.02961 -0.01247 -0.00058 0.44781 40 A20 0.13395 -0.10999 -0.00012 0.49838 41 A21 -0.02289 0.00854 0.00003 0.53475 42 A22 0.01147 0.00223 0.00018 0.64525 43 A23 0.02151 -0.00768 0.000001000.00000 44 A24 0.04276 -0.06979 0.000001000.00000 45 A25 0.13955 -0.06264 0.000001000.00000 46 A26 -0.03920 0.03130 0.000001000.00000 47 A27 -0.06122 0.02461 0.000001000.00000 48 A28 0.01712 0.00226 0.000001000.00000 49 A29 0.01335 -0.00441 0.000001000.00000 50 A30 0.04844 -0.08142 0.000001000.00000 51 A31 0.14145 -0.08883 0.000001000.00000 52 A32 -0.03932 0.04156 0.000001000.00000 53 A33 -0.05415 0.03489 0.000001000.00000 54 A34 0.01054 -0.00511 0.000001000.00000 55 A35 -0.14128 0.09314 0.000001000.00000 56 A36 -0.10494 0.07551 0.000001000.00000 57 A37 -0.14400 0.11638 0.000001000.00000 58 A38 -0.10645 0.09808 0.000001000.00000 59 D1 -0.04395 0.02882 0.000001000.00000 60 D2 -0.08382 0.03495 0.000001000.00000 61 D3 -0.00023 -0.02474 0.000001000.00000 62 D4 -0.04010 -0.01862 0.000001000.00000 63 D5 -0.22308 0.18367 0.000001000.00000 64 D6 -0.26295 0.18979 0.000001000.00000 65 D7 -0.03800 0.00430 0.000001000.00000 66 D8 -0.07787 0.01042 0.000001000.00000 67 D9 0.01580 0.01239 0.000001000.00000 68 D10 0.03429 0.00368 0.000001000.00000 69 D11 0.02121 0.01090 0.000001000.00000 70 D12 0.02925 0.01045 0.000001000.00000 71 D13 0.04775 0.00175 0.000001000.00000 72 D14 0.03467 0.00896 0.000001000.00000 73 D15 0.01806 0.02766 0.000001000.00000 74 D16 0.03656 0.01896 0.000001000.00000 75 D17 0.02348 0.02617 0.000001000.00000 76 D18 0.00372 0.03532 0.000001000.00000 77 D19 0.04159 0.00285 0.000001000.00000 78 D20 0.00009 -0.00133 0.000001000.00000 79 D21 -0.03854 -0.01528 0.000001000.00000 80 D22 0.03797 -0.00319 0.000001000.00000 81 D23 -0.00066 -0.01715 0.000001000.00000 82 D24 0.04906 -0.03167 0.000001000.00000 83 D25 0.00249 0.01336 0.000001000.00000 84 D26 0.22437 -0.18648 0.000001000.00000 85 D27 0.04264 -0.00516 0.000001000.00000 86 D28 0.08970 -0.02178 0.000001000.00000 87 D29 0.04314 0.02325 0.000001000.00000 88 D30 0.26501 -0.17659 0.000001000.00000 89 D31 0.08328 0.00473 0.000001000.00000 90 D32 -0.02850 -0.01063 0.000001000.00000 91 D33 -0.04799 -0.00818 0.000001000.00000 92 D34 -0.02903 -0.00776 0.000001000.00000 93 D35 -0.04076 -0.01593 0.000001000.00000 94 D36 -0.06025 -0.01348 0.000001000.00000 95 D37 -0.04129 -0.01306 0.000001000.00000 96 D38 -0.03218 -0.03256 0.000001000.00000 97 D39 -0.05167 -0.03011 0.000001000.00000 98 D40 -0.03271 -0.02969 0.000001000.00000 99 D41 -0.01149 -0.02968 0.000001000.00000 100 D42 -0.04856 -0.00924 0.000001000.00000 101 D43 0.00598 -0.00075 0.000001000.00000 102 D44 0.05610 -0.08524 0.000001000.00000 103 D45 -0.15433 0.09678 0.000001000.00000 104 D46 -0.04265 0.07649 0.000001000.00000 105 D47 0.00747 -0.00800 0.000001000.00000 106 D48 -0.20296 0.17402 0.000001000.00000 107 D49 0.16576 -0.07260 0.000001000.00000 108 D50 0.21589 -0.15709 0.000001000.00000 109 D51 0.00546 0.02493 0.000001000.00000 110 D52 -0.09824 0.04255 0.000001000.00000 111 D53 -0.12369 0.03660 0.000001000.00000 112 D54 0.11348 -0.10666 0.000001000.00000 113 D55 0.08803 -0.11261 0.000001000.00000 114 D56 0.09198 -0.05282 0.000001000.00000 115 D57 0.11439 -0.05360 0.000001000.00000 116 D58 -0.12030 0.13190 0.000001000.00000 117 D59 -0.09788 0.13112 0.000001000.00000 RFO step: Lambda0=3.624179682D-09 Lambda=-5.51545186D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01393946 RMS(Int)= 0.00017036 Iteration 2 RMS(Cart)= 0.00017294 RMS(Int)= 0.00008646 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00046 0.00000 0.00086 0.00092 2.61291 R2 4.00525 0.00006 0.00000 -0.00485 -0.00497 4.00028 R3 2.07691 -0.00004 0.00000 -0.00016 -0.00016 2.07675 R4 2.08032 -0.00017 0.00000 0.00040 0.00057 2.08090 R5 4.51968 0.00007 0.00000 0.02335 0.02346 4.54314 R6 2.64029 0.00011 0.00000 0.00066 0.00073 2.64102 R7 2.08234 -0.00001 0.00000 -0.00009 -0.00009 2.08224 R8 2.61085 0.00026 0.00000 0.00081 0.00082 2.61168 R9 2.08220 0.00002 0.00000 -0.00001 -0.00001 2.08219 R10 4.00356 -0.00015 0.00000 0.00389 0.00384 4.00740 R11 2.07650 0.00003 0.00000 -0.00018 -0.00018 2.07632 R12 2.08026 -0.00004 0.00000 0.00026 0.00028 2.08055 R13 4.54506 0.00006 0.00000 -0.01007 -0.00999 4.53507 R14 2.61258 0.00027 0.00000 -0.00071 -0.00078 2.61180 R15 2.07939 0.00003 0.00000 -0.00082 -0.00082 2.07857 R16 2.07736 0.00006 0.00000 0.00054 0.00054 2.07790 R17 2.07917 0.00001 0.00000 -0.00045 -0.00045 2.07872 R18 2.07818 -0.00016 0.00000 0.00024 0.00039 2.07857 R19 5.71802 0.00010 0.00000 0.03635 0.03618 5.75419 R20 5.75725 0.00006 0.00000 -0.01200 -0.01202 5.74523 A1 1.74195 -0.00007 0.00000 -0.00574 -0.00596 1.73599 A2 2.09196 -0.00001 0.00000 0.00374 0.00379 2.09575 A3 2.11839 -0.00005 0.00000 -0.00344 -0.00339 2.11500 A4 1.58510 -0.00009 0.00000 -0.01948 -0.01951 1.56558 A5 1.77254 0.00002 0.00000 -0.00002 0.00002 1.77257 A6 1.54408 0.00013 0.00000 0.00738 0.00751 1.55159 A7 2.00278 0.00003 0.00000 -0.00095 -0.00103 2.00175 A8 1.46526 0.00008 0.00000 0.01480 0.01494 1.48020 A9 2.11710 0.00003 0.00000 -0.00373 -0.00373 2.11337 A10 2.08744 -0.00005 0.00000 0.00160 0.00160 2.08904 A11 2.06573 0.00002 0.00000 0.00109 0.00106 2.06679 A12 2.11533 0.00001 0.00000 -0.00166 -0.00170 2.11363 A13 2.06635 0.00000 0.00000 0.00057 0.00058 2.06693 A14 2.08809 -0.00001 0.00000 0.00088 0.00090 2.08898 A15 1.73155 -0.00004 0.00000 0.00274 0.00262 1.73417 A16 2.09445 0.00006 0.00000 0.00143 0.00148 2.09593 A17 2.11557 -0.00001 0.00000 -0.00033 -0.00032 2.11524 A18 1.55545 -0.00003 0.00000 0.00983 0.00980 1.56524 A19 1.77706 -0.00008 0.00000 -0.00405 -0.00402 1.77304 A20 1.55176 0.00002 0.00000 -0.00135 -0.00132 1.55045 A21 2.00259 -0.00001 0.00000 -0.00019 -0.00023 2.00236 A22 1.48954 -0.00008 0.00000 -0.01090 -0.01086 1.47868 A23 1.91962 -0.00011 0.00000 0.00039 0.00018 1.91980 A24 1.56909 -0.00002 0.00000 0.00583 0.00584 1.57494 A25 1.58965 0.00009 0.00000 -0.00754 -0.00746 1.58220 A26 2.09318 0.00008 0.00000 0.00224 0.00227 2.09545 A27 2.09621 -0.00007 0.00000 -0.00301 -0.00297 2.09324 A28 2.01135 0.00000 0.00000 0.00145 0.00143 2.01278 A29 1.91924 0.00007 0.00000 -0.00216 -0.00233 1.91691 A30 1.58229 -0.00007 0.00000 -0.00673 -0.00674 1.57555 A31 1.57480 0.00005 0.00000 0.01496 0.01508 1.58988 A32 2.09230 -0.00002 0.00000 0.00256 0.00257 2.09487 A33 2.09833 -0.00003 0.00000 -0.00588 -0.00582 2.09251 A34 2.01096 0.00003 0.00000 0.00095 0.00090 2.01186 A35 1.07734 -0.00010 0.00000 0.00619 0.00613 1.08348 A36 0.75486 -0.00008 0.00000 0.00693 0.00693 0.76179 A37 1.08902 0.00000 0.00000 -0.01231 -0.01242 1.07660 A38 0.76830 0.00003 0.00000 -0.01332 -0.01316 0.75515 D1 1.03407 0.00007 0.00000 0.01022 0.01019 1.04426 D2 -1.93266 0.00010 0.00000 0.01706 0.01710 -1.91555 D3 2.94511 0.00005 0.00000 0.00780 0.00767 2.95278 D4 -0.02162 0.00008 0.00000 0.01464 0.01458 -0.00704 D5 -0.61044 -0.00003 0.00000 0.00576 0.00570 -0.60474 D6 2.70602 0.00000 0.00000 0.01260 0.01261 2.71863 D7 1.48783 0.00001 0.00000 0.00214 0.00193 1.48976 D8 -1.47890 0.00004 0.00000 0.00898 0.00885 -1.47006 D9 -0.87400 -0.00012 0.00000 -0.03483 -0.03487 -0.90887 D10 -3.00840 -0.00008 0.00000 -0.03416 -0.03420 -3.04261 D11 1.26374 -0.00011 0.00000 -0.03527 -0.03521 1.22853 D12 -3.02846 -0.00009 0.00000 -0.03678 -0.03683 -3.06528 D13 1.12032 -0.00005 0.00000 -0.03612 -0.03615 1.08416 D14 -0.89073 -0.00008 0.00000 -0.03722 -0.03716 -0.92789 D15 1.24825 -0.00015 0.00000 -0.03738 -0.03739 1.21086 D16 -0.88616 -0.00011 0.00000 -0.03672 -0.03672 -0.92288 D17 -2.89720 -0.00014 0.00000 -0.03782 -0.03773 -2.93493 D18 -1.92073 -0.00007 0.00000 -0.02869 -0.02866 -1.94939 D19 2.26897 -0.00006 0.00000 -0.03401 -0.03387 2.23510 D20 0.00027 -0.00009 0.00000 0.00183 0.00179 0.00206 D21 -2.96532 -0.00008 0.00000 0.00310 0.00313 -2.96219 D22 2.96911 -0.00013 0.00000 -0.00487 -0.00498 2.96413 D23 0.00353 -0.00011 0.00000 -0.00360 -0.00364 -0.00011 D24 -1.04390 -0.00005 0.00000 0.00103 0.00108 -1.04282 D25 -2.95440 0.00006 0.00000 0.00357 0.00364 -2.95075 D26 0.60268 -0.00006 0.00000 0.00105 0.00108 0.60375 D27 -1.48638 -0.00006 0.00000 -0.00343 -0.00332 -1.48970 D28 1.91953 -0.00007 0.00000 -0.00029 -0.00031 1.91922 D29 0.00903 0.00004 0.00000 0.00225 0.00225 0.01128 D30 -2.71708 -0.00008 0.00000 -0.00027 -0.00031 -2.71740 D31 1.47704 -0.00008 0.00000 -0.00475 -0.00471 1.47233 D32 0.92842 -0.00008 0.00000 -0.02515 -0.02516 0.90326 D33 3.05818 -0.00002 0.00000 -0.02013 -0.02013 3.03805 D34 -1.21361 -0.00002 0.00000 -0.01861 -0.01866 -1.23227 D35 3.08334 -0.00006 0.00000 -0.02398 -0.02397 3.05937 D36 -1.07008 0.00000 0.00000 -0.01896 -0.01894 -1.08903 D37 0.94132 0.00000 0.00000 -0.01744 -0.01748 0.92384 D38 -1.19157 -0.00007 0.00000 -0.02478 -0.02479 -1.21637 D39 0.93819 -0.00001 0.00000 -0.01976 -0.01977 0.91842 D40 2.94959 -0.00001 0.00000 -0.01825 -0.01830 2.93129 D41 1.96078 -0.00004 0.00000 -0.01545 -0.01551 1.94527 D42 -2.22453 0.00003 0.00000 -0.01432 -0.01439 -2.23892 D43 -0.03109 0.00000 0.00000 0.03446 0.03447 0.00337 D44 1.76440 -0.00005 0.00000 0.02584 0.02571 1.79012 D45 -1.82019 -0.00009 0.00000 0.02001 0.01996 -1.80023 D46 -1.81071 0.00006 0.00000 0.02578 0.02587 -1.78483 D47 -0.01521 0.00000 0.00000 0.01715 0.01712 0.00191 D48 2.68338 -0.00004 0.00000 0.01132 0.01137 2.69475 D49 1.77595 0.00001 0.00000 0.02365 0.02366 1.79961 D50 -2.71174 -0.00004 0.00000 0.01503 0.01491 -2.69683 D51 -0.01315 -0.00009 0.00000 0.00919 0.00916 -0.00399 D52 -1.98897 0.00009 0.00000 0.00522 0.00535 -1.98361 D53 -2.08975 0.00008 0.00000 -0.00375 -0.00359 -2.09334 D54 1.57781 0.00002 0.00000 0.00292 0.00297 1.58077 D55 1.47702 0.00001 0.00000 -0.00604 -0.00598 1.47105 D56 1.97958 0.00011 0.00000 0.00546 0.00530 1.98487 D57 2.10655 0.00002 0.00000 -0.01291 -0.01322 2.09333 D58 -1.58538 0.00005 0.00000 0.00038 0.00032 -1.58507 D59 -1.45841 -0.00003 0.00000 -0.01799 -0.01820 -1.47661 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.052776 0.001800 NO RMS Displacement 0.013972 0.001200 NO Predicted change in Energy=-2.781503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530436 1.260538 0.811267 2 6 0 -2.634158 0.631527 0.265388 3 6 0 -2.750248 -0.761162 0.277051 4 6 0 -1.766919 -1.554851 0.836654 5 6 0 -0.125153 -0.974877 -0.373836 6 6 0 -0.012022 0.402514 -0.388439 7 1 0 -1.366952 2.333593 0.639344 8 1 0 -1.025955 0.855321 1.702256 9 1 0 -3.351368 1.212498 -0.336452 10 1 0 -3.554579 -1.225429 -0.315892 11 1 0 -1.782254 -2.642458 0.681400 12 1 0 -1.202160 -1.223943 1.721922 13 1 0 0.552681 -1.576804 0.249121 14 1 0 -0.560319 -1.498849 -1.237057 15 1 0 0.757438 0.898125 0.221744 16 1 0 -0.354234 0.971370 -1.265449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382694 0.000000 3 C 2.420868 1.397568 0.000000 4 C 2.825418 2.420475 1.382040 0.000000 5 C 2.894195 3.047006 2.713015 2.120625 0.000000 6 C 2.116857 2.712109 3.048754 2.900310 1.382106 7 H 1.098969 2.154689 3.409146 3.913937 3.676217 8 H 1.101164 2.168177 2.759966 2.665938 2.910538 9 H 2.152989 1.101875 2.152455 3.397775 3.898008 10 H 3.398187 2.152521 1.101850 2.152350 3.439055 11 H 3.913267 3.408487 2.154016 1.098739 2.576885 12 H 2.666403 2.759507 2.167578 1.100978 2.369426 13 H 3.564533 3.877232 3.402262 2.392952 1.099932 14 H 3.570850 3.331163 2.762697 2.399853 1.099576 15 H 2.390240 3.402338 3.880741 3.573176 2.154488 16 H 2.404125 2.767130 3.334945 3.577193 2.152981 6 7 8 9 10 6 C 0.000000 7 H 2.573178 0.000000 8 H 2.367299 1.852390 0.000000 9 H 3.436570 2.479302 3.113110 0.000000 10 H 3.899382 4.285420 3.846607 2.446468 0.000000 11 H 3.681051 4.993529 3.721370 4.284720 2.478649 12 H 2.918119 3.722257 2.086810 3.846068 3.112324 13 H 2.154779 4.373611 3.243290 4.833704 4.160804 14 H 2.153128 4.342712 3.794535 3.994051 3.144662 15 H 1.100010 2.597690 2.318241 4.158450 4.836530 16 H 1.099933 2.551370 3.044988 3.147061 3.996222 11 12 13 14 15 11 H 0.000000 12 H 1.852398 0.000000 13 H 2.602768 2.317999 0.000000 14 H 2.545868 3.040244 1.858378 0.000000 15 H 4.381444 3.254801 2.483536 3.100010 0.000000 16 H 4.346172 3.802994 3.099937 2.478963 1.858204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357139 -1.417728 0.513578 2 6 0 1.243677 -0.720192 -0.286006 3 6 0 1.268327 0.677157 -0.287541 4 6 0 0.409165 1.407210 0.511771 5 6 0 -1.444189 0.714526 -0.251325 6 6 0 -1.467719 -0.667379 -0.253202 7 1 0 0.225465 -2.500050 0.375834 8 1 0 0.069239 -1.042167 1.507877 9 1 0 1.821467 -1.255702 -1.056407 10 1 0 1.864647 1.190383 -1.058952 11 1 0 0.314130 2.492689 0.370593 12 1 0 0.109394 1.044256 1.507036 13 1 0 -1.979987 1.273642 0.529803 14 1 0 -1.276464 1.261709 -1.190221 15 1 0 -2.023983 -1.209501 0.525704 16 1 0 -1.322304 -1.216826 -1.194910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3814934 3.8555873 2.4551120 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2092489798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000348 -0.000401 0.000048 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111660509614 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289644 -0.000182949 -0.000125176 2 6 0.000654871 0.000157100 0.000026448 3 6 0.000191664 0.000102599 0.000009729 4 6 0.000141243 0.000107698 0.000068901 5 6 -0.000397039 -0.001074176 -0.000043433 6 6 -0.000126949 0.001017263 -0.000186326 7 1 -0.000151611 -0.000088449 -0.000068073 8 1 -0.000140644 0.000151930 -0.000115989 9 1 0.000043074 0.000003070 0.000158616 10 1 0.000024719 0.000010432 0.000071972 11 1 -0.000101711 -0.000031877 -0.000045835 12 1 -0.000050195 -0.000119375 -0.000079806 13 1 0.000040306 -0.000088639 0.000121788 14 1 0.000108923 -0.000173833 -0.000114538 15 1 0.000089818 0.000096126 0.000120883 16 1 -0.000036823 0.000113079 0.000200838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074176 RMS 0.000266034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191658 RMS 0.000147139 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 33 34 35 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06036 0.00136 0.00862 0.01190 0.01974 Eigenvalues --- 0.02123 0.02193 0.02388 0.03061 0.04311 Eigenvalues --- 0.04388 0.04625 0.05113 0.06074 0.06330 Eigenvalues --- 0.06934 0.07030 0.07146 0.07398 0.07659 Eigenvalues --- 0.08216 0.08667 0.09623 0.10515 0.14735 Eigenvalues --- 0.15812 0.16058 0.18395 0.30059 0.31125 Eigenvalues --- 0.36353 0.36377 0.36426 0.36452 0.36826 Eigenvalues --- 0.36926 0.38523 0.39463 0.45435 0.49944 Eigenvalues --- 0.53794 0.646711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.46421 0.43701 0.27356 0.23206 0.19089 D5 D26 D48 D30 D50 1 0.18701 -0.18412 0.18048 -0.17456 -0.15583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07272 -0.10511 -0.00016 -0.06036 2 R2 -0.32231 0.46421 -0.00001 0.00136 3 R3 -0.00579 -0.00421 -0.00019 0.00862 4 R4 -0.00451 -0.00740 -0.00003 0.01190 5 R5 -0.03299 0.23206 0.00004 0.01974 6 R6 -0.03721 0.05832 0.00005 0.02123 7 R7 -0.01270 0.00007 -0.00001 0.02193 8 R8 0.07224 -0.10471 -0.00001 0.02388 9 R9 -0.01269 0.00000 0.00001 0.03061 10 R10 -0.32081 0.43701 -0.00003 0.04311 11 R11 -0.00569 -0.00299 -0.00002 0.04388 12 R12 -0.00490 -0.00563 -0.00005 0.04625 13 R13 -0.02702 0.27356 0.00003 0.05113 14 R14 0.10138 -0.13733 0.00007 0.06074 15 R15 -0.00587 -0.01135 -0.00012 0.06330 16 R16 -0.00134 0.00095 0.00006 0.06934 17 R17 -0.00590 -0.01168 -0.00002 0.07030 18 R18 -0.00133 -0.00161 -0.00005 0.07146 19 R19 0.16405 0.01216 0.00004 0.07398 20 R20 0.16694 0.05415 0.00001 0.07659 21 A1 0.03544 -0.06175 -0.00005 0.08216 22 A2 -0.03297 0.02639 0.00002 0.08667 23 A3 -0.02476 0.04019 -0.00003 0.09623 24 A4 0.04398 -0.04286 0.00021 0.10515 25 A5 0.02690 -0.01572 -0.00025 0.14735 26 A6 0.13593 -0.10931 -0.00001 0.15812 27 A7 -0.01982 0.00770 -0.00007 0.16058 28 A8 0.00799 -0.00123 0.00011 0.18395 29 A9 -0.00442 0.04084 0.00003 0.30059 30 A10 -0.00261 0.00130 -0.00017 0.31125 31 A11 0.01326 -0.04206 -0.00001 0.36353 32 A12 -0.00530 0.04021 -0.00003 0.36377 33 A13 0.01349 -0.03988 -0.00006 0.36426 34 A14 -0.00214 0.00178 0.00003 0.36452 35 A15 0.03290 -0.05604 0.00002 0.36826 36 A16 -0.03228 0.01789 0.00001 0.36926 37 A17 -0.02212 0.04297 0.00026 0.38523 38 A18 0.03928 -0.03865 0.00010 0.39463 39 A19 0.03067 -0.01382 -0.00113 0.45435 40 A20 0.13403 -0.10372 0.00063 0.49944 41 A21 -0.02232 0.00801 -0.00050 0.53794 42 A22 0.01407 0.00350 0.00053 0.64671 43 A23 0.02140 -0.00648 0.000001000.00000 44 A24 0.04159 -0.06957 0.000001000.00000 45 A25 0.14094 -0.06281 0.000001000.00000 46 A26 -0.04002 0.03136 0.000001000.00000 47 A27 -0.05957 0.02323 0.000001000.00000 48 A28 0.01664 0.00286 0.000001000.00000 49 A29 0.01409 -0.00369 0.000001000.00000 50 A30 0.04898 -0.07744 0.000001000.00000 51 A31 0.13895 -0.09835 0.000001000.00000 52 A32 -0.03946 0.04185 0.000001000.00000 53 A33 -0.05387 0.03391 0.000001000.00000 54 A34 0.00973 -0.00110 0.000001000.00000 55 A35 -0.14285 0.09330 0.000001000.00000 56 A36 -0.10625 0.07636 0.000001000.00000 57 A37 -0.14099 0.12406 0.000001000.00000 58 A38 -0.10401 0.10477 0.000001000.00000 59 D1 -0.04574 0.02744 0.000001000.00000 60 D2 -0.08725 0.03132 0.000001000.00000 61 D3 -0.00171 -0.02317 0.000001000.00000 62 D4 -0.04322 -0.01929 0.000001000.00000 63 D5 -0.22394 0.18701 0.000001000.00000 64 D6 -0.26545 0.19089 0.000001000.00000 65 D7 -0.03885 0.00503 0.000001000.00000 66 D8 -0.08036 0.00891 0.000001000.00000 67 D9 0.02424 0.01504 0.000001000.00000 68 D10 0.04287 0.00361 0.000001000.00000 69 D11 0.03001 0.00792 0.000001000.00000 70 D12 0.03802 0.01395 0.000001000.00000 71 D13 0.05664 0.00252 0.000001000.00000 72 D14 0.04379 0.00684 0.000001000.00000 73 D15 0.02684 0.03093 0.000001000.00000 74 D16 0.04547 0.01950 0.000001000.00000 75 D17 0.03261 0.02381 0.000001000.00000 76 D18 0.01145 0.03354 0.000001000.00000 77 D19 0.04984 0.00229 0.000001000.00000 78 D20 -0.00029 -0.00197 0.000001000.00000 79 D21 -0.03912 -0.01547 0.000001000.00000 80 D22 0.03912 -0.00154 0.000001000.00000 81 D23 0.00030 -0.01504 0.000001000.00000 82 D24 0.04898 -0.03525 0.000001000.00000 83 D25 0.00178 0.01244 0.000001000.00000 84 D26 0.22392 -0.18412 0.000001000.00000 85 D27 0.04323 -0.00730 0.000001000.00000 86 D28 0.08984 -0.02568 0.000001000.00000 87 D29 0.04264 0.02201 0.000001000.00000 88 D30 0.26478 -0.17456 0.000001000.00000 89 D31 0.08409 0.00227 0.000001000.00000 90 D32 -0.02225 -0.00547 0.000001000.00000 91 D33 -0.04282 -0.00295 0.000001000.00000 92 D34 -0.02417 -0.00173 0.000001000.00000 93 D35 -0.03499 -0.01078 0.000001000.00000 94 D36 -0.05557 -0.00826 0.000001000.00000 95 D37 -0.03692 -0.00704 0.000001000.00000 96 D38 -0.02653 -0.02608 0.000001000.00000 97 D39 -0.04711 -0.02357 0.000001000.00000 98 D40 -0.02846 -0.02235 0.000001000.00000 99 D41 -0.00730 -0.02561 0.000001000.00000 100 D42 -0.04495 -0.00356 0.000001000.00000 101 D43 -0.00106 -0.00501 0.000001000.00000 102 D44 0.05039 -0.08406 0.000001000.00000 103 D45 -0.15834 0.10421 0.000001000.00000 104 D46 -0.04779 0.07126 0.000001000.00000 105 D47 0.00366 -0.00780 0.000001000.00000 106 D48 -0.20507 0.18048 0.000001000.00000 107 D49 0.16081 -0.07677 0.000001000.00000 108 D50 0.21226 -0.15583 0.000001000.00000 109 D51 0.00353 0.03245 0.000001000.00000 110 D52 -0.09887 0.04133 0.000001000.00000 111 D53 -0.12267 0.04018 0.000001000.00000 112 D54 0.11299 -0.10666 0.000001000.00000 113 D55 0.08919 -0.10781 0.000001000.00000 114 D56 0.09038 -0.05767 0.000001000.00000 115 D57 0.11629 -0.05827 0.000001000.00000 116 D58 -0.12007 0.13215 0.000001000.00000 117 D59 -0.09416 0.13155 0.000001000.00000 RFO step: Lambda0=4.097750883D-07 Lambda=-1.09229676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197818 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 -0.00066 0.00000 -0.00166 -0.00166 2.61125 R2 4.00028 -0.00006 0.00000 0.00188 0.00188 4.00216 R3 2.07675 -0.00010 0.00000 -0.00015 -0.00015 2.07660 R4 2.08090 -0.00018 0.00000 -0.00066 -0.00065 2.08025 R5 4.54314 -0.00008 0.00000 -0.00402 -0.00402 4.53912 R6 2.64102 0.00007 0.00000 -0.00018 -0.00018 2.64084 R7 2.08224 -0.00011 0.00000 -0.00012 -0.00012 2.08212 R8 2.61168 -0.00009 0.00000 -0.00043 -0.00043 2.61124 R9 2.08219 -0.00006 0.00000 -0.00001 -0.00001 2.08219 R10 4.00740 -0.00021 0.00000 -0.00073 -0.00073 4.00667 R11 2.07632 0.00004 0.00000 0.00022 0.00022 2.07653 R12 2.08055 -0.00015 0.00000 -0.00040 -0.00040 2.08015 R13 4.53507 0.00003 0.00000 0.00289 0.00289 4.53795 R14 2.61180 0.00119 0.00000 0.00164 0.00164 2.61344 R15 2.07857 0.00014 0.00000 0.00052 0.00052 2.07909 R16 2.07790 0.00004 0.00000 -0.00002 -0.00002 2.07788 R17 2.07872 0.00017 0.00000 0.00046 0.00046 2.07917 R18 2.07857 -0.00003 0.00000 -0.00043 -0.00042 2.07815 R19 5.75419 -0.00004 0.00000 -0.00570 -0.00571 5.74849 R20 5.74523 0.00003 0.00000 0.00123 0.00123 5.74646 A1 1.73599 -0.00008 0.00000 -0.00045 -0.00045 1.73554 A2 2.09575 -0.00001 0.00000 -0.00137 -0.00137 2.09438 A3 2.11500 -0.00003 0.00000 0.00090 0.00091 2.11591 A4 1.56558 -0.00005 0.00000 0.00142 0.00142 1.56701 A5 1.77257 0.00004 0.00000 0.00070 0.00070 1.77326 A6 1.55159 0.00011 0.00000 -0.00079 -0.00079 1.55080 A7 2.00175 0.00001 0.00000 0.00076 0.00076 2.00251 A8 1.48020 0.00001 0.00000 -0.00175 -0.00175 1.47845 A9 2.11337 0.00020 0.00000 0.00148 0.00148 2.11485 A10 2.08904 -0.00014 0.00000 -0.00079 -0.00079 2.08825 A11 2.06679 -0.00004 0.00000 -0.00031 -0.00031 2.06648 A12 2.11363 0.00016 0.00000 0.00148 0.00148 2.11511 A13 2.06693 -0.00005 0.00000 -0.00063 -0.00063 2.06630 A14 2.08898 -0.00010 0.00000 -0.00073 -0.00073 2.08825 A15 1.73417 -0.00010 0.00000 -0.00040 -0.00040 1.73377 A16 2.09593 0.00005 0.00000 -0.00120 -0.00120 2.09472 A17 2.11524 -0.00003 0.00000 0.00080 0.00080 2.11604 A18 1.56524 -0.00005 0.00000 0.00075 0.00075 1.56600 A19 1.77304 0.00003 0.00000 0.00118 0.00118 1.77422 A20 1.55045 0.00007 0.00000 -0.00016 -0.00016 1.55028 A21 2.00236 -0.00002 0.00000 0.00023 0.00023 2.00259 A22 1.47868 0.00000 0.00000 0.00010 0.00010 1.47879 A23 1.91980 -0.00013 0.00000 -0.00014 -0.00015 1.91965 A24 1.57494 -0.00002 0.00000 -0.00121 -0.00121 1.57372 A25 1.58220 0.00011 0.00000 0.00193 0.00193 1.58413 A26 2.09545 0.00011 0.00000 -0.00114 -0.00114 2.09431 A27 2.09324 -0.00005 0.00000 0.00167 0.00167 2.09490 A28 2.01278 -0.00004 0.00000 -0.00083 -0.00083 2.01195 A29 1.91691 -0.00003 0.00000 0.00104 0.00104 1.91795 A30 1.57555 0.00000 0.00000 -0.00046 -0.00046 1.57509 A31 1.58988 -0.00001 0.00000 -0.00300 -0.00300 1.58689 A32 2.09487 0.00007 0.00000 -0.00064 -0.00064 2.09423 A33 2.09251 -0.00003 0.00000 0.00179 0.00179 2.09430 A34 2.01186 -0.00003 0.00000 -0.00019 -0.00020 2.01166 A35 1.08348 -0.00011 0.00000 -0.00159 -0.00159 1.08189 A36 0.76179 -0.00007 0.00000 -0.00125 -0.00125 0.76054 A37 1.07660 0.00001 0.00000 0.00262 0.00262 1.07922 A38 0.75515 0.00006 0.00000 0.00279 0.00279 0.75794 D1 1.04426 0.00008 0.00000 -0.00156 -0.00156 1.04270 D2 -1.91555 -0.00003 0.00000 -0.00403 -0.00402 -1.91958 D3 2.95278 0.00007 0.00000 -0.00154 -0.00154 2.95124 D4 -0.00704 -0.00004 0.00000 -0.00400 -0.00400 -0.01104 D5 -0.60474 0.00001 0.00000 -0.00054 -0.00054 -0.60528 D6 2.71863 -0.00010 0.00000 -0.00301 -0.00301 2.71562 D7 1.48976 0.00009 0.00000 -0.00043 -0.00043 1.48933 D8 -1.47006 -0.00002 0.00000 -0.00289 -0.00289 -1.47295 D9 -0.90887 0.00009 0.00000 0.00372 0.00372 -0.90515 D10 -3.04261 0.00002 0.00000 0.00437 0.00437 -3.03823 D11 1.22853 0.00005 0.00000 0.00462 0.00462 1.23315 D12 -3.06528 0.00012 0.00000 0.00512 0.00512 -3.06016 D13 1.08416 0.00004 0.00000 0.00577 0.00577 1.08994 D14 -0.92789 0.00007 0.00000 0.00602 0.00602 -0.92187 D15 1.21086 0.00008 0.00000 0.00446 0.00446 1.21532 D16 -0.92288 0.00001 0.00000 0.00511 0.00511 -0.91776 D17 -2.93493 0.00003 0.00000 0.00536 0.00536 -2.92957 D18 -1.94939 0.00008 0.00000 0.00431 0.00431 -1.94508 D19 2.23510 0.00008 0.00000 0.00574 0.00574 2.24084 D20 0.00206 -0.00006 0.00000 -0.00064 -0.00064 0.00142 D21 -2.96219 -0.00012 0.00000 -0.00133 -0.00133 -2.96352 D22 2.96413 0.00004 0.00000 0.00174 0.00174 2.96587 D23 -0.00011 -0.00002 0.00000 0.00105 0.00105 0.00094 D24 -1.04282 -0.00008 0.00000 0.00051 0.00051 -1.04230 D25 -2.95075 -0.00007 0.00000 -0.00020 -0.00020 -2.95095 D26 0.60375 -0.00006 0.00000 0.00024 0.00024 0.60399 D27 -1.48970 -0.00010 0.00000 0.00044 0.00044 -1.48926 D28 1.91922 -0.00001 0.00000 0.00122 0.00122 1.92044 D29 0.01128 0.00000 0.00000 0.00052 0.00052 0.01180 D30 -2.71740 0.00000 0.00000 0.00095 0.00095 -2.71645 D31 1.47233 -0.00004 0.00000 0.00115 0.00115 1.47349 D32 0.90326 -0.00014 0.00000 0.00031 0.00031 0.90357 D33 3.03805 -0.00006 0.00000 -0.00149 -0.00149 3.03656 D34 -1.23227 -0.00010 0.00000 -0.00232 -0.00232 -1.23459 D35 3.05937 -0.00011 0.00000 -0.00073 -0.00073 3.05864 D36 -1.08903 -0.00003 0.00000 -0.00253 -0.00253 -1.09156 D37 0.92384 -0.00007 0.00000 -0.00336 -0.00336 0.92048 D38 -1.21637 -0.00011 0.00000 -0.00044 -0.00044 -1.21681 D39 0.91842 -0.00003 0.00000 -0.00224 -0.00224 0.91618 D40 2.93129 -0.00008 0.00000 -0.00307 -0.00307 2.92821 D41 1.94527 -0.00013 0.00000 -0.00224 -0.00224 1.94303 D42 -2.23892 -0.00008 0.00000 -0.00354 -0.00353 -2.24245 D43 0.00337 -0.00006 0.00000 -0.00252 -0.00252 0.00085 D44 1.79012 -0.00004 0.00000 -0.00272 -0.00272 1.78740 D45 -1.80023 -0.00001 0.00000 -0.00035 -0.00035 -1.80058 D46 -1.78483 0.00001 0.00000 -0.00033 -0.00033 -1.78516 D47 0.00191 0.00002 0.00000 -0.00053 -0.00053 0.00139 D48 2.69475 0.00005 0.00000 0.00184 0.00184 2.69659 D49 1.79961 -0.00003 0.00000 0.00066 0.00066 1.80027 D50 -2.69683 -0.00002 0.00000 0.00046 0.00046 -2.69636 D51 -0.00399 0.00001 0.00000 0.00283 0.00283 -0.00116 D52 -1.98361 0.00010 0.00000 -0.00150 -0.00150 -1.98511 D53 -2.09334 0.00006 0.00000 -0.00318 -0.00319 -2.09653 D54 1.58077 0.00003 0.00000 -0.00044 -0.00044 1.58033 D55 1.47105 -0.00001 0.00000 -0.00213 -0.00213 1.46892 D56 1.98487 -0.00005 0.00000 -0.00019 -0.00019 1.98468 D57 2.09333 -0.00005 0.00000 0.00234 0.00234 2.09567 D58 -1.58507 0.00001 0.00000 0.00193 0.00193 -1.58314 D59 -1.47661 0.00001 0.00000 0.00446 0.00446 -1.47215 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.008956 0.001800 NO RMS Displacement 0.001978 0.001200 NO Predicted change in Energy=-5.256593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531182 1.262453 0.810315 2 6 0 -2.633390 0.631603 0.265728 3 6 0 -2.749157 -0.761015 0.277848 4 6 0 -1.766416 -1.555884 0.836242 5 6 0 -0.125542 -0.975967 -0.374806 6 6 0 -0.011410 0.402227 -0.387847 7 1 0 -1.369896 2.335252 0.635258 8 1 0 -1.025640 0.860061 1.701555 9 1 0 -3.352386 1.212033 -0.334382 10 1 0 -3.554507 -1.224946 -0.313966 11 1 0 -1.784261 -2.643419 0.679943 12 1 0 -1.200402 -1.226883 1.721159 13 1 0 0.551805 -1.578092 0.248976 14 1 0 -0.558811 -1.500433 -1.238668 15 1 0 0.757634 0.896209 0.224613 16 1 0 -0.353076 0.973913 -1.262946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381814 0.000000 3 C 2.421034 1.397474 0.000000 4 C 2.828256 2.421204 1.381811 0.000000 5 C 2.896698 3.046943 2.712106 2.120238 0.000000 6 C 2.117850 2.711928 3.048203 2.900454 1.382973 7 H 1.098889 2.152996 3.408368 3.916448 3.678698 8 H 1.100818 2.167637 2.761402 2.671012 2.914181 9 H 2.151663 1.101810 2.152122 3.398091 3.898909 10 H 3.397794 2.152040 1.101846 2.151690 3.438531 11 H 3.916233 3.408571 2.153172 1.098854 2.577642 12 H 2.671300 2.761467 2.167676 1.100768 2.368829 13 H 3.566880 3.876660 3.400705 2.391552 1.100208 14 H 3.574545 3.333565 2.764810 2.401382 1.099565 15 H 2.390787 3.401581 3.879022 3.571789 2.155075 16 H 2.401999 2.766559 3.335450 3.578266 2.154668 6 7 8 9 10 6 C 0.000000 7 H 2.574649 0.000000 8 H 2.367251 1.852482 0.000000 9 H 3.438134 2.476306 3.111699 0.000000 10 H 3.899575 4.283522 3.847694 2.445431 0.000000 11 H 3.682273 4.996084 3.727407 4.283967 2.476629 12 H 2.918151 3.727830 2.094340 3.847673 3.111840 13 H 2.155091 4.376803 3.246984 4.834026 4.159737 14 H 2.154915 4.345335 3.799312 3.997407 3.147247 15 H 1.100252 2.601126 2.315757 4.159866 4.835693 16 H 1.099709 2.547615 3.041968 3.148776 3.998087 11 12 13 14 15 11 H 0.000000 12 H 1.852456 0.000000 13 H 2.603431 2.315362 0.000000 14 H 2.547393 3.040895 1.858113 0.000000 15 H 4.381498 3.252857 2.482967 3.101308 0.000000 16 H 4.348356 3.803465 3.101201 2.483003 1.858103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368155 -1.417067 0.512272 2 6 0 1.248263 -0.711455 -0.285807 3 6 0 1.262786 0.685943 -0.286722 4 6 0 0.398815 1.411023 0.511535 5 6 0 -1.449027 0.705353 -0.251956 6 6 0 -1.463245 -0.677546 -0.252173 7 1 0 0.245455 -2.499893 0.370895 8 1 0 0.077061 -1.046526 1.507142 9 1 0 1.831791 -1.242108 -1.055150 10 1 0 1.856560 1.203197 -1.057401 11 1 0 0.298195 2.495912 0.368812 12 1 0 0.100422 1.047684 1.506842 13 1 0 -1.987944 1.260827 0.530013 14 1 0 -1.287438 1.254132 -1.190984 15 1 0 -2.014603 -1.221997 0.528937 16 1 0 -1.313981 -1.228728 -1.192002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776628 3.8574330 2.4536073 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1985467182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000071 -0.000071 -0.003532 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655140057 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190155 0.000112990 0.000116237 2 6 -0.000076121 -0.000124345 -0.000107672 3 6 -0.000038245 0.000035929 -0.000019114 4 6 0.000115916 0.000043361 0.000022891 5 6 -0.000037285 -0.000057956 0.000051778 6 6 -0.000076978 -0.000035409 -0.000054954 7 1 -0.000018958 0.000023006 0.000009009 8 1 -0.000022630 0.000018893 0.000025485 9 1 -0.000008849 0.000001615 -0.000018007 10 1 -0.000004234 -0.000004010 0.000003972 11 1 -0.000008412 -0.000000993 -0.000018538 12 1 -0.000004323 -0.000007133 0.000006351 13 1 -0.000001263 0.000011159 0.000002398 14 1 0.000020128 0.000009059 -0.000064750 15 1 -0.000020476 -0.000014141 0.000016838 16 1 -0.000008425 -0.000012024 0.000028076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190155 RMS 0.000054402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156686 RMS 0.000022662 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 33 34 35 36 37 38 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06281 0.00136 0.00845 0.01140 0.01913 Eigenvalues --- 0.02061 0.02192 0.02380 0.03062 0.04299 Eigenvalues --- 0.04385 0.04611 0.05100 0.05947 0.06264 Eigenvalues --- 0.06916 0.07019 0.07129 0.07382 0.07652 Eigenvalues --- 0.08175 0.08653 0.09551 0.10264 0.14642 Eigenvalues --- 0.15817 0.16053 0.18397 0.30062 0.31100 Eigenvalues --- 0.36352 0.36377 0.36426 0.36451 0.36826 Eigenvalues --- 0.36926 0.38522 0.39473 0.45818 0.50064 Eigenvalues --- 0.54178 0.647371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.46003 0.44394 0.26879 0.24537 0.19285 D5 D26 D30 D48 D50 1 0.18596 -0.18548 -0.17673 0.17611 -0.16104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07314 -0.11440 -0.00006 -0.06281 2 R2 -0.32302 0.46003 -0.00001 0.00136 3 R3 -0.00577 -0.00539 -0.00001 0.00845 4 R4 -0.00439 -0.00692 -0.00001 0.01140 5 R5 -0.03233 0.24537 0.00003 0.01913 6 R6 -0.03740 0.06013 0.00002 0.02061 7 R7 -0.01269 -0.00116 0.00000 0.02192 8 R8 0.07229 -0.10413 0.00000 0.02380 9 R9 -0.01270 -0.00017 -0.00001 0.03062 10 R10 -0.32085 0.44394 -0.00001 0.04299 11 R11 -0.00576 -0.00336 -0.00002 0.04385 12 R12 -0.00477 -0.00565 -0.00001 0.04611 13 R13 -0.02804 0.26879 0.00003 0.05100 14 R14 0.10127 -0.13427 -0.00004 0.05947 15 R15 -0.00600 -0.01119 -0.00006 0.06264 16 R16 -0.00122 0.00034 -0.00002 0.06916 17 R17 -0.00602 -0.01113 0.00001 0.07019 18 R18 -0.00127 -0.00104 -0.00002 0.07129 19 R19 0.16520 0.02210 0.00002 0.07382 20 R20 0.16637 0.04688 0.00001 0.07652 21 A1 0.03565 -0.05356 -0.00002 0.08175 22 A2 -0.03273 0.02826 -0.00003 0.08653 23 A3 -0.02487 0.03731 -0.00004 0.09551 24 A4 0.04367 -0.03714 0.00011 0.10264 25 A5 0.02688 -0.01936 -0.00005 0.14642 26 A6 0.13603 -0.11047 -0.00002 0.15817 27 A7 -0.01996 0.00691 -0.00001 0.16053 28 A8 0.00844 -0.00029 0.00000 0.18397 29 A9 -0.00482 0.03789 0.00000 0.30062 30 A10 -0.00246 0.00121 -0.00004 0.31100 31 A11 0.01334 -0.03954 -0.00001 0.36352 32 A12 -0.00577 0.03909 0.00000 0.36377 33 A13 0.01370 -0.03902 0.00000 0.36426 34 A14 -0.00192 0.00188 0.00000 0.36451 35 A15 0.03310 -0.05443 -0.00001 0.36826 36 A16 -0.03207 0.02145 0.00000 0.36926 37 A17 -0.02236 0.04021 0.00000 0.38522 38 A18 0.03924 -0.03773 -0.00001 0.39473 39 A19 0.03043 -0.01355 0.00012 0.45818 40 A20 0.13412 -0.10644 0.00006 0.50064 41 A21 -0.02244 0.00739 0.00010 0.54178 42 A22 0.01417 0.00533 0.00000 0.64737 43 A23 0.02133 -0.00491 0.000001000.00000 44 A24 0.04212 -0.07064 0.000001000.00000 45 A25 0.14052 -0.06871 0.000001000.00000 46 A26 -0.03980 0.03497 0.000001000.00000 47 A27 -0.06017 0.02073 0.000001000.00000 48 A28 0.01683 0.00412 0.000001000.00000 49 A29 0.01388 -0.00971 0.000001000.00000 50 A30 0.04933 -0.07581 0.000001000.00000 51 A31 0.13944 -0.08905 0.000001000.00000 52 A32 -0.03935 0.04325 0.000001000.00000 53 A33 -0.05417 0.03197 0.000001000.00000 54 A34 0.01013 -0.00298 0.000001000.00000 55 A35 -0.14243 0.09866 0.000001000.00000 56 A36 -0.10593 0.08060 0.000001000.00000 57 A37 -0.14164 0.11640 0.000001000.00000 58 A38 -0.10459 0.09654 0.000001000.00000 59 D1 -0.04554 0.02933 0.000001000.00000 60 D2 -0.08650 0.03623 0.000001000.00000 61 D3 -0.00138 -0.01939 0.000001000.00000 62 D4 -0.04235 -0.01249 0.000001000.00000 63 D5 -0.22408 0.18596 0.000001000.00000 64 D6 -0.26505 0.19285 0.000001000.00000 65 D7 -0.03871 0.00442 0.000001000.00000 66 D8 -0.07968 0.01131 0.000001000.00000 67 D9 0.02337 0.00936 0.000001000.00000 68 D10 0.04175 -0.00284 0.000001000.00000 69 D11 0.02892 0.00274 0.000001000.00000 70 D12 0.03684 0.00455 0.000001000.00000 71 D13 0.05522 -0.00765 0.000001000.00000 72 D14 0.04238 -0.00207 0.000001000.00000 73 D15 0.02574 0.02291 0.000001000.00000 74 D16 0.04412 0.01071 0.000001000.00000 75 D17 0.03128 0.01629 0.000001000.00000 76 D18 0.01034 0.02548 0.000001000.00000 77 D19 0.04853 -0.00703 0.000001000.00000 78 D20 -0.00011 0.00146 0.000001000.00000 79 D21 -0.03884 -0.01114 0.000001000.00000 80 D22 0.03880 -0.00140 0.000001000.00000 81 D23 0.00008 -0.01400 0.000001000.00000 82 D24 0.04890 -0.03367 0.000001000.00000 83 D25 0.00184 0.01118 0.000001000.00000 84 D26 0.22412 -0.18548 0.000001000.00000 85 D27 0.04324 -0.00607 0.000001000.00000 86 D28 0.08965 -0.02492 0.000001000.00000 87 D29 0.04259 0.01994 0.000001000.00000 88 D30 0.26487 -0.17673 0.000001000.00000 89 D31 0.08399 0.00269 0.000001000.00000 90 D32 -0.02232 -0.00987 0.000001000.00000 91 D33 -0.04252 -0.00341 0.000001000.00000 92 D34 -0.02366 -0.00108 0.000001000.00000 93 D35 -0.03483 -0.01073 0.000001000.00000 94 D36 -0.05503 -0.00427 0.000001000.00000 95 D37 -0.03618 -0.00194 0.000001000.00000 96 D38 -0.02631 -0.02737 0.000001000.00000 97 D39 -0.04651 -0.02092 0.000001000.00000 98 D40 -0.02765 -0.01859 0.000001000.00000 99 D41 -0.00676 -0.02436 0.000001000.00000 100 D42 -0.04416 0.00104 0.000001000.00000 101 D43 -0.00056 -0.00125 0.000001000.00000 102 D44 0.05119 -0.08155 0.000001000.00000 103 D45 -0.15834 0.10142 0.000001000.00000 104 D46 -0.04800 0.07345 0.000001000.00000 105 D47 0.00375 -0.00686 0.000001000.00000 106 D48 -0.20578 0.17611 0.000001000.00000 107 D49 0.16065 -0.08074 0.000001000.00000 108 D50 0.21239 -0.16104 0.000001000.00000 109 D51 0.00286 0.02192 0.000001000.00000 110 D52 -0.09868 0.04403 0.000001000.00000 111 D53 -0.12222 0.04537 0.000001000.00000 112 D54 0.11326 -0.11051 0.000001000.00000 113 D55 0.08971 -0.10917 0.000001000.00000 114 D56 0.09067 -0.05961 0.000001000.00000 115 D57 0.11604 -0.06359 0.000001000.00000 116 D58 -0.12060 0.12594 0.000001000.00000 117 D59 -0.09523 0.12196 0.000001000.00000 RFO step: Lambda0=5.572746440D-08 Lambda=-5.40979172D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076665 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00016 0.00000 0.00024 0.00024 2.61149 R2 4.00216 0.00000 0.00000 0.00084 0.00084 4.00300 R3 2.07660 0.00002 0.00000 0.00005 0.00005 2.07665 R4 2.08025 -0.00001 0.00000 -0.00006 -0.00006 2.08018 R5 4.53912 -0.00003 0.00000 -0.00107 -0.00107 4.53805 R6 2.64084 -0.00003 0.00000 0.00000 0.00000 2.64084 R7 2.08212 0.00002 0.00000 0.00007 0.00007 2.08219 R8 2.61124 0.00004 0.00000 -0.00004 -0.00004 2.61120 R9 2.08219 0.00000 0.00000 0.00001 0.00001 2.08220 R10 4.00667 -0.00006 0.00000 -0.00042 -0.00042 4.00625 R11 2.07653 0.00000 0.00000 0.00002 0.00002 2.07655 R12 2.08015 -0.00001 0.00000 -0.00002 -0.00002 2.08013 R13 4.53795 -0.00001 0.00000 0.00152 0.00152 4.53947 R14 2.61344 -0.00001 0.00000 -0.00018 -0.00018 2.61326 R15 2.07909 -0.00001 0.00000 0.00001 0.00001 2.07910 R16 2.07788 0.00002 0.00000 0.00006 0.00006 2.07794 R17 2.07917 -0.00001 0.00000 -0.00004 -0.00004 2.07914 R18 2.07815 -0.00002 0.00000 -0.00010 -0.00010 2.07805 R19 5.74849 0.00002 0.00000 -0.00104 -0.00104 5.74745 R20 5.74646 0.00001 0.00000 0.00183 0.00183 5.74829 A1 1.73554 -0.00006 0.00000 -0.00064 -0.00064 1.73489 A2 2.09438 0.00001 0.00000 -0.00017 -0.00017 2.09421 A3 2.11591 -0.00001 0.00000 0.00021 0.00021 2.11612 A4 1.56701 -0.00006 0.00000 -0.00002 -0.00002 1.56698 A5 1.77326 0.00003 0.00000 0.00024 0.00024 1.77350 A6 1.55080 0.00004 0.00000 0.00008 0.00008 1.55088 A7 2.00251 0.00000 0.00000 0.00011 0.00011 2.00263 A8 1.47845 0.00003 0.00000 -0.00046 -0.00046 1.47799 A9 2.11485 0.00000 0.00000 0.00018 0.00018 2.11503 A10 2.08825 0.00001 0.00000 -0.00002 -0.00002 2.08823 A11 2.06648 -0.00001 0.00000 -0.00013 -0.00013 2.06635 A12 2.11511 0.00001 0.00000 0.00005 0.00005 2.11516 A13 2.06630 0.00000 0.00000 -0.00002 -0.00002 2.06628 A14 2.08825 -0.00001 0.00000 -0.00003 -0.00003 2.08822 A15 1.73377 -0.00001 0.00000 -0.00037 -0.00037 1.73340 A16 2.09472 -0.00002 0.00000 -0.00022 -0.00022 2.09450 A17 2.11604 0.00002 0.00000 0.00020 0.00020 2.11624 A18 1.56600 -0.00002 0.00000 -0.00083 -0.00083 1.56517 A19 1.77422 0.00000 0.00000 -0.00007 -0.00007 1.77415 A20 1.55028 0.00001 0.00000 0.00032 0.00032 1.55061 A21 2.00259 0.00000 0.00000 0.00009 0.00009 2.00268 A22 1.47879 -0.00001 0.00000 0.00036 0.00036 1.47915 A23 1.91965 -0.00001 0.00000 -0.00038 -0.00038 1.91928 A24 1.57372 0.00000 0.00000 -0.00029 -0.00029 1.57343 A25 1.58413 0.00002 0.00000 0.00102 0.00102 1.58515 A26 2.09431 0.00000 0.00000 -0.00008 -0.00008 2.09424 A27 2.09490 -0.00001 0.00000 -0.00005 -0.00005 2.09485 A28 2.01195 0.00001 0.00000 -0.00001 -0.00001 2.01194 A29 1.91795 0.00004 0.00000 0.00055 0.00055 1.91850 A30 1.57509 -0.00002 0.00000 -0.00023 -0.00023 1.57486 A31 1.58689 -0.00001 0.00000 -0.00097 -0.00097 1.58592 A32 2.09423 -0.00001 0.00000 -0.00016 -0.00016 2.09407 A33 2.09430 -0.00001 0.00000 0.00031 0.00031 2.09461 A34 2.01166 0.00002 0.00000 0.00011 0.00011 2.01177 A35 1.08189 -0.00002 0.00000 -0.00085 -0.00085 1.08104 A36 0.76054 -0.00002 0.00000 -0.00081 -0.00081 0.75973 A37 1.07922 0.00001 0.00000 0.00086 0.00086 1.08008 A38 0.75794 0.00002 0.00000 0.00098 0.00098 0.75892 D1 1.04270 0.00001 0.00000 0.00004 0.00004 1.04273 D2 -1.91958 0.00000 0.00000 -0.00014 -0.00014 -1.91972 D3 2.95124 0.00000 0.00000 -0.00017 -0.00017 2.95107 D4 -0.01104 -0.00001 0.00000 -0.00034 -0.00034 -0.01138 D5 -0.60528 0.00000 0.00000 0.00030 0.00030 -0.60499 D6 2.71562 -0.00001 0.00000 0.00012 0.00012 2.71575 D7 1.48933 0.00000 0.00000 0.00037 0.00037 1.48969 D8 -1.47295 0.00000 0.00000 0.00019 0.00019 -1.47276 D9 -0.90515 0.00000 0.00000 0.00135 0.00135 -0.90380 D10 -3.03823 0.00001 0.00000 0.00149 0.00149 -3.03675 D11 1.23315 -0.00001 0.00000 0.00140 0.00140 1.23454 D12 -3.06016 0.00000 0.00000 0.00168 0.00168 -3.05848 D13 1.08994 0.00001 0.00000 0.00182 0.00182 1.09176 D14 -0.92187 0.00000 0.00000 0.00173 0.00173 -0.92014 D15 1.21532 0.00000 0.00000 0.00153 0.00153 1.21685 D16 -0.91776 0.00001 0.00000 0.00167 0.00167 -0.91609 D17 -2.92957 -0.00001 0.00000 0.00158 0.00158 -2.92799 D18 -1.94508 0.00002 0.00000 0.00152 0.00152 -1.94356 D19 2.24084 0.00001 0.00000 0.00166 0.00166 2.24250 D20 0.00142 -0.00003 0.00000 -0.00065 -0.00065 0.00077 D21 -2.96352 -0.00002 0.00000 -0.00065 -0.00065 -2.96416 D22 2.96587 -0.00002 0.00000 -0.00047 -0.00047 2.96540 D23 0.00094 -0.00001 0.00000 -0.00047 -0.00047 0.00047 D24 -1.04230 -0.00001 0.00000 -0.00042 -0.00042 -1.04273 D25 -2.95095 0.00001 0.00000 -0.00001 -0.00001 -2.95095 D26 0.60399 0.00000 0.00000 -0.00023 -0.00023 0.60376 D27 -1.48926 -0.00001 0.00000 -0.00005 -0.00005 -1.48931 D28 1.92044 -0.00001 0.00000 -0.00043 -0.00043 1.92002 D29 0.01180 0.00000 0.00000 -0.00001 -0.00001 0.01179 D30 -2.71645 0.00000 0.00000 -0.00023 -0.00023 -2.71668 D31 1.47349 -0.00001 0.00000 -0.00006 -0.00006 1.47343 D32 0.90357 0.00002 0.00000 0.00159 0.00159 0.90516 D33 3.03656 0.00001 0.00000 0.00130 0.00130 3.03785 D34 -1.23459 0.00002 0.00000 0.00129 0.00129 -1.23330 D35 3.05864 0.00000 0.00000 0.00120 0.00120 3.05984 D36 -1.09156 -0.00001 0.00000 0.00091 0.00091 -1.09065 D37 0.92048 0.00000 0.00000 0.00090 0.00090 0.92138 D38 -1.21681 0.00000 0.00000 0.00136 0.00136 -1.21544 D39 0.91618 -0.00001 0.00000 0.00107 0.00107 0.91724 D40 2.92821 0.00000 0.00000 0.00106 0.00106 2.92928 D41 1.94303 0.00001 0.00000 0.00099 0.00099 1.94403 D42 -2.24245 0.00000 0.00000 0.00084 0.00084 -2.24161 D43 0.00085 0.00001 0.00000 -0.00165 -0.00165 -0.00080 D44 1.78740 0.00000 0.00000 -0.00165 -0.00165 1.78575 D45 -1.80058 0.00000 0.00000 -0.00096 -0.00096 -1.80154 D46 -1.78516 0.00001 0.00000 -0.00100 -0.00100 -1.78616 D47 0.00139 0.00001 0.00000 -0.00099 -0.00099 0.00039 D48 2.69659 0.00000 0.00000 -0.00030 -0.00030 2.69629 D49 1.80027 0.00002 0.00000 -0.00065 -0.00065 1.79962 D50 -2.69636 0.00002 0.00000 -0.00065 -0.00065 -2.69702 D51 -0.00116 0.00001 0.00000 0.00004 0.00004 -0.00112 D52 -1.98511 0.00000 0.00000 -0.00019 -0.00019 -1.98530 D53 -2.09653 0.00000 0.00000 0.00030 0.00030 -2.09622 D54 1.58033 0.00001 0.00000 0.00016 0.00016 1.58049 D55 1.46892 0.00001 0.00000 0.00065 0.00065 1.46957 D56 1.98468 0.00004 0.00000 0.00012 0.00012 1.98480 D57 2.09567 0.00003 0.00000 0.00084 0.00084 2.09650 D58 -1.58314 0.00003 0.00000 0.00071 0.00071 -1.58243 D59 -1.47215 0.00002 0.00000 0.00143 0.00143 -1.47073 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-2.425205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531454 1.263006 0.810401 2 6 0 -2.633244 0.631490 0.265417 3 6 0 -2.748808 -0.761141 0.278036 4 6 0 -1.765980 -1.555717 0.836639 5 6 0 -0.126051 -0.976248 -0.375514 6 6 0 -0.011330 0.401813 -0.387409 7 1 0 -1.370461 2.335768 0.634676 8 1 0 -1.026011 0.861246 1.701941 9 1 0 -3.352158 1.211476 -0.335284 10 1 0 -3.554129 -1.225377 -0.313590 11 1 0 -1.783927 -2.643291 0.680572 12 1 0 -1.199706 -1.226466 1.721284 13 1 0 0.551275 -1.579135 0.247564 14 1 0 -0.559549 -1.499777 -1.239869 15 1 0 0.757553 0.894831 0.225993 16 1 0 -0.352656 0.974634 -1.261834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381941 0.000000 3 C 2.421268 1.397475 0.000000 4 C 2.828584 2.421221 1.381789 0.000000 5 C 2.897552 3.046576 2.711504 2.120015 0.000000 6 C 2.118296 2.711709 3.047797 2.899829 1.382879 7 H 1.098916 2.153030 3.408502 3.916743 3.679469 8 H 1.100785 2.167853 2.761825 2.671705 2.915841 9 H 2.151793 1.101846 2.152071 3.398046 3.898143 10 H 3.398032 2.152030 1.101852 2.151658 3.437676 11 H 3.916600 3.408501 2.153025 1.098862 2.577383 12 H 2.671561 2.761626 2.167767 1.100758 2.368946 13 H 3.568236 3.876640 3.400087 2.391072 1.100213 14 H 3.575077 3.332926 2.764503 2.402185 1.099597 15 H 2.390949 3.401236 3.878083 3.570195 2.154879 16 H 2.401433 2.766103 3.335515 3.578232 2.154728 6 7 8 9 10 6 C 0.000000 7 H 2.575283 0.000000 8 H 2.367708 1.852543 0.000000 9 H 3.437936 2.476284 3.111898 0.000000 10 H 3.899311 4.283617 3.848083 2.445305 0.000000 11 H 3.681758 4.996408 3.728191 4.283753 2.476379 12 H 2.917210 3.728188 2.095014 3.847867 3.111917 13 H 2.154964 4.378287 3.249385 4.833633 4.158652 14 H 2.154826 4.345446 3.800824 3.995977 3.146553 15 H 1.100232 2.602262 2.315308 4.159931 4.834981 16 H 1.099658 2.546638 3.041419 3.148270 3.998580 11 12 13 14 15 11 H 0.000000 12 H 1.852509 0.000000 13 H 2.602517 2.315634 0.000000 14 H 2.548494 3.041863 1.858140 0.000000 15 H 4.379962 3.250640 2.482644 3.101235 0.000000 16 H 4.348662 3.802805 3.101147 2.483142 1.858107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372673 -1.416600 0.512066 2 6 0 1.250087 -0.707718 -0.286302 3 6 0 1.260482 0.689718 -0.286530 4 6 0 0.394488 1.411900 0.512123 5 6 0 -1.450783 0.701462 -0.252544 6 6 0 -1.461273 -0.681377 -0.251653 7 1 0 0.253215 -2.499709 0.369863 8 1 0 0.080835 -1.047636 1.507267 9 1 0 1.834808 -1.236156 -1.056314 10 1 0 1.852662 1.209083 -1.057025 11 1 0 0.290857 2.496558 0.369730 12 1 0 0.096960 1.047316 1.507224 13 1 0 -1.991440 1.256038 0.528868 14 1 0 -1.290727 1.249891 -1.192076 15 1 0 -2.010639 -1.226532 0.530340 16 1 0 -1.310585 -1.233171 -1.190835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768088 3.8580321 2.4538286 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986742337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000082 -0.000035 -0.001445 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654846237 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007292 0.000020259 0.000014098 2 6 0.000033897 -0.000008229 -0.000007115 3 6 -0.000044900 0.000051622 -0.000002654 4 6 0.000085514 0.000014201 -0.000002334 5 6 -0.000004577 -0.000103187 0.000030606 6 6 -0.000031756 0.000033013 -0.000039021 7 1 -0.000011716 -0.000003126 0.000017395 8 1 -0.000024595 0.000002512 0.000015571 9 1 0.000014145 -0.000001395 -0.000003181 10 1 0.000001116 -0.000001937 0.000000057 11 1 0.000000073 -0.000006777 -0.000003443 12 1 -0.000006079 0.000000737 0.000001986 13 1 0.000001471 -0.000000017 0.000001449 14 1 0.000003120 0.000008460 -0.000027700 15 1 -0.000005845 0.000005930 0.000013917 16 1 -0.000002574 -0.000012065 -0.000009631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103187 RMS 0.000025958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050106 RMS 0.000011686 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06431 0.00177 0.00947 0.01110 0.01758 Eigenvalues --- 0.02034 0.02193 0.02376 0.03059 0.04288 Eigenvalues --- 0.04350 0.04593 0.05036 0.05778 0.06152 Eigenvalues --- 0.06874 0.07004 0.07111 0.07359 0.07643 Eigenvalues --- 0.08146 0.08631 0.09358 0.09948 0.14575 Eigenvalues --- 0.15814 0.16046 0.18394 0.30061 0.31069 Eigenvalues --- 0.36350 0.36377 0.36426 0.36450 0.36826 Eigenvalues --- 0.36926 0.38522 0.39479 0.46123 0.50126 Eigenvalues --- 0.54445 0.648251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R10 R13 R5 D6 1 0.45681 0.44933 0.26306 0.25076 0.19065 D26 D5 D48 D30 D50 1 -0.18610 0.18367 0.17756 -0.17726 -0.16165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07309 -0.11977 -0.00002 -0.06431 2 R2 -0.32319 0.45681 0.00001 0.00177 3 R3 -0.00578 -0.00614 -0.00001 0.00947 4 R4 -0.00436 -0.00664 -0.00001 0.01110 5 R5 -0.03204 0.25076 0.00002 0.01758 6 R6 -0.03741 0.06058 0.00001 0.02034 7 R7 -0.01270 -0.00199 0.00000 0.02193 8 R8 0.07226 -0.10385 0.00000 0.02376 9 R9 -0.01271 -0.00032 -0.00001 0.03059 10 R10 -0.32069 0.44933 -0.00001 0.04288 11 R11 -0.00576 -0.00355 -0.00001 0.04350 12 R12 -0.00474 -0.00580 0.00000 0.04593 13 R13 -0.02837 0.26306 -0.00002 0.05036 14 R14 0.10132 -0.13289 0.00003 0.05778 15 R15 -0.00600 -0.01125 -0.00002 0.06152 16 R16 -0.00119 -0.00012 -0.00002 0.06874 17 R17 -0.00601 -0.01088 0.00000 0.07004 18 R18 -0.00125 -0.00073 -0.00001 0.07111 19 R19 0.16545 0.02421 0.00000 0.07359 20 R20 0.16591 0.03622 0.00000 0.07643 21 A1 0.03578 -0.04597 -0.00001 0.08146 22 A2 -0.03268 0.03023 0.00002 0.08631 23 A3 -0.02483 0.03492 -0.00004 0.09358 24 A4 0.04364 -0.03198 0.00005 0.09948 25 A5 0.02683 -0.02299 0.00000 0.14575 26 A6 0.13597 -0.11274 -0.00001 0.15814 27 A7 -0.01999 0.00626 -0.00001 0.16046 28 A8 0.00853 -0.00036 0.00001 0.18394 29 A9 -0.00483 0.03593 0.00001 0.30061 30 A10 -0.00248 0.00164 -0.00002 0.31069 31 A11 0.01335 -0.03803 0.00000 0.36350 32 A12 -0.00580 0.03849 0.00000 0.36377 33 A13 0.01371 -0.03848 0.00000 0.36426 34 A14 -0.00191 0.00195 0.00000 0.36450 35 A15 0.03318 -0.05147 0.00000 0.36826 36 A16 -0.03199 0.02350 0.00000 0.36926 37 A17 -0.02239 0.03846 0.00002 0.38522 38 A18 0.03945 -0.03378 -0.00001 0.39479 39 A19 0.03042 -0.01250 -0.00008 0.46123 40 A20 0.13406 -0.11043 0.00002 0.50126 41 A21 -0.02247 0.00683 0.00002 0.54445 42 A22 0.01409 0.00594 0.00001 0.64825 43 A23 0.02142 -0.00307 0.000001000.00000 44 A24 0.04215 -0.07115 0.000001000.00000 45 A25 0.14033 -0.07438 0.000001000.00000 46 A26 -0.03976 0.03663 0.000001000.00000 47 A27 -0.06021 0.02011 0.000001000.00000 48 A28 0.01679 0.00495 0.000001000.00000 49 A29 0.01376 -0.01423 0.000001000.00000 50 A30 0.04939 -0.07327 0.000001000.00000 51 A31 0.13961 -0.08457 0.000001000.00000 52 A32 -0.03932 0.04418 0.000001000.00000 53 A33 -0.05421 0.03113 0.000001000.00000 54 A34 0.01022 -0.00416 0.000001000.00000 55 A35 -0.14221 0.10369 0.000001000.00000 56 A36 -0.10576 0.08456 0.000001000.00000 57 A37 -0.14184 0.11255 0.000001000.00000 58 A38 -0.10478 0.09170 0.000001000.00000 59 D1 -0.04556 0.02851 0.000001000.00000 60 D2 -0.08648 0.03549 0.000001000.00000 61 D3 -0.00135 -0.01878 0.000001000.00000 62 D4 -0.04226 -0.01180 0.000001000.00000 63 D5 -0.22416 0.18367 0.000001000.00000 64 D6 -0.26507 0.19065 0.000001000.00000 65 D7 -0.03877 0.00225 0.000001000.00000 66 D8 -0.07968 0.00923 0.000001000.00000 67 D9 0.02303 0.00504 0.000001000.00000 68 D10 0.04136 -0.00818 0.000001000.00000 69 D11 0.02859 -0.00167 0.000001000.00000 70 D12 0.03644 -0.00340 0.000001000.00000 71 D13 0.05476 -0.01661 0.000001000.00000 72 D14 0.04200 -0.01010 0.000001000.00000 73 D15 0.02533 0.01642 0.000001000.00000 74 D16 0.04366 0.00321 0.000001000.00000 75 D17 0.03089 0.00972 0.000001000.00000 76 D18 0.00998 0.01829 0.000001000.00000 77 D19 0.04815 -0.01566 0.000001000.00000 78 D20 0.00006 0.00529 0.000001000.00000 79 D21 -0.03867 -0.00735 0.000001000.00000 80 D22 0.03891 0.00224 0.000001000.00000 81 D23 0.00019 -0.01040 0.000001000.00000 82 D24 0.04896 -0.03098 0.000001000.00000 83 D25 0.00183 0.00981 0.000001000.00000 84 D26 0.22418 -0.18610 0.000001000.00000 85 D27 0.04328 -0.00458 0.000001000.00000 86 D28 0.08971 -0.02214 0.000001000.00000 87 D29 0.04258 0.01866 0.000001000.00000 88 D30 0.26493 -0.17726 0.000001000.00000 89 D31 0.08403 0.00427 0.000001000.00000 90 D32 -0.02268 -0.01610 0.000001000.00000 91 D33 -0.04285 -0.00759 0.000001000.00000 92 D34 -0.02397 -0.00458 0.000001000.00000 93 D35 -0.03510 -0.01332 0.000001000.00000 94 D36 -0.05527 -0.00481 0.000001000.00000 95 D37 -0.03640 -0.00180 0.000001000.00000 96 D38 -0.02660 -0.03135 0.000001000.00000 97 D39 -0.04677 -0.02284 0.000001000.00000 98 D40 -0.02790 -0.01983 0.000001000.00000 99 D41 -0.00701 -0.02615 0.000001000.00000 100 D42 -0.04436 0.00084 0.000001000.00000 101 D43 -0.00023 0.00374 0.000001000.00000 102 D44 0.05152 -0.07592 0.000001000.00000 103 D45 -0.15815 0.10428 0.000001000.00000 104 D46 -0.04778 0.07703 0.000001000.00000 105 D47 0.00397 -0.00264 0.000001000.00000 106 D48 -0.20570 0.17756 0.000001000.00000 107 D49 0.16078 -0.08198 0.000001000.00000 108 D50 0.21253 -0.16165 0.000001000.00000 109 D51 0.00286 0.01856 0.000001000.00000 110 D52 -0.09864 0.04565 0.000001000.00000 111 D53 -0.12229 0.04658 0.000001000.00000 112 D54 0.11322 -0.11373 0.000001000.00000 113 D55 0.08957 -0.11280 0.000001000.00000 114 D56 0.09067 -0.06239 0.000001000.00000 115 D57 0.11588 -0.06929 0.000001000.00000 116 D58 -0.12076 0.12106 0.000001000.00000 117 D59 -0.09555 0.11415 0.000001000.00000 RFO step: Lambda0=8.291055495D-09 Lambda=-1.93360888D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050381 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61149 -0.00003 0.00000 -0.00020 -0.00020 2.61129 R2 4.00300 0.00002 0.00000 0.00056 0.00056 4.00356 R3 2.07665 -0.00001 0.00000 -0.00003 -0.00003 2.07662 R4 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08014 R5 4.53805 0.00000 0.00000 -0.00011 -0.00011 4.53794 R6 2.64084 -0.00002 0.00000 0.00000 0.00000 2.64084 R7 2.08219 -0.00001 0.00000 -0.00003 -0.00003 2.08216 R8 2.61120 0.00005 0.00000 0.00011 0.00011 2.61132 R9 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R10 4.00625 -0.00004 0.00000 -0.00041 -0.00041 4.00584 R11 2.07655 0.00001 0.00000 0.00002 0.00002 2.07657 R12 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 R13 4.53947 0.00000 0.00000 0.00090 0.00090 4.54038 R14 2.61326 0.00005 0.00000 0.00012 0.00012 2.61338 R15 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 R16 2.07794 0.00000 0.00000 0.00005 0.00005 2.07799 R17 2.07914 0.00001 0.00000 0.00001 0.00001 2.07915 R18 2.07805 -0.00001 0.00000 -0.00002 -0.00002 2.07804 R19 5.74745 0.00002 0.00000 0.00024 0.00024 5.74768 R20 5.74829 0.00001 0.00000 0.00145 0.00145 5.74974 A1 1.73489 -0.00002 0.00000 -0.00045 -0.00045 1.73444 A2 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A3 2.11612 0.00000 0.00000 -0.00001 -0.00001 2.11611 A4 1.56698 -0.00002 0.00000 -0.00023 -0.00023 1.56675 A5 1.77350 0.00001 0.00000 0.00016 0.00016 1.77366 A6 1.55088 0.00002 0.00000 0.00028 0.00028 1.55116 A7 2.00263 0.00000 0.00000 0.00002 0.00002 2.00264 A8 1.47799 0.00001 0.00000 -0.00004 -0.00004 1.47795 A9 2.11503 0.00001 0.00000 0.00001 0.00001 2.11504 A10 2.08823 -0.00001 0.00000 -0.00004 -0.00004 2.08819 A11 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 A12 2.11516 0.00000 0.00000 -0.00007 -0.00007 2.11509 A13 2.06628 0.00000 0.00000 0.00004 0.00004 2.06632 A14 2.08822 -0.00001 0.00000 0.00001 0.00001 2.08823 A15 1.73340 0.00000 0.00000 -0.00020 -0.00020 1.73319 A16 2.09450 0.00000 0.00000 0.00003 0.00003 2.09453 A17 2.11624 0.00000 0.00000 -0.00005 -0.00005 2.11619 A18 1.56517 0.00000 0.00000 -0.00061 -0.00061 1.56456 A19 1.77415 -0.00001 0.00000 -0.00015 -0.00015 1.77400 A20 1.55061 0.00001 0.00000 0.00038 0.00038 1.55099 A21 2.00268 0.00000 0.00000 0.00002 0.00002 2.00270 A22 1.47915 -0.00001 0.00000 0.00027 0.00027 1.47942 A23 1.91928 -0.00002 0.00000 -0.00039 -0.00039 1.91889 A24 1.57343 0.00000 0.00000 -0.00008 -0.00009 1.57335 A25 1.58515 0.00002 0.00000 0.00068 0.00068 1.58583 A26 2.09424 0.00001 0.00000 0.00012 0.00012 2.09436 A27 2.09485 -0.00001 0.00000 -0.00025 -0.00025 2.09460 A28 2.01194 0.00000 0.00000 0.00006 0.00006 2.01200 A29 1.91850 0.00001 0.00000 0.00030 0.00030 1.91879 A30 1.57486 -0.00001 0.00000 -0.00026 -0.00026 1.57461 A31 1.58592 0.00000 0.00000 -0.00032 -0.00032 1.58560 A32 2.09407 0.00000 0.00000 0.00002 0.00002 2.09409 A33 2.09461 0.00000 0.00000 -0.00001 -0.00001 2.09460 A34 2.01177 0.00001 0.00000 0.00011 0.00011 2.01189 A35 1.08104 -0.00002 0.00000 -0.00058 -0.00058 1.08045 A36 0.75973 -0.00002 0.00000 -0.00054 -0.00054 0.75919 A37 1.08008 0.00001 0.00000 0.00031 0.00031 1.08039 A38 0.75892 0.00001 0.00000 0.00042 0.00042 0.75934 D1 1.04273 0.00001 0.00000 0.00028 0.00028 1.04301 D2 -1.91972 0.00000 0.00000 0.00042 0.00042 -1.91930 D3 2.95107 0.00001 0.00000 0.00017 0.00017 2.95125 D4 -0.01138 0.00000 0.00000 0.00031 0.00031 -0.01107 D5 -0.60499 0.00000 0.00000 0.00022 0.00022 -0.60476 D6 2.71575 -0.00001 0.00000 0.00036 0.00036 2.71611 D7 1.48969 0.00000 0.00000 0.00036 0.00036 1.49005 D8 -1.47276 0.00000 0.00000 0.00050 0.00050 -1.47226 D9 -0.90380 0.00000 0.00000 0.00049 0.00049 -0.90331 D10 -3.03675 0.00000 0.00000 0.00052 0.00052 -3.03623 D11 1.23454 -0.00001 0.00000 0.00041 0.00041 1.23495 D12 -3.05848 0.00000 0.00000 0.00059 0.00059 -3.05789 D13 1.09176 0.00000 0.00000 0.00062 0.00062 1.09237 D14 -0.92014 0.00000 0.00000 0.00051 0.00051 -0.91963 D15 1.21685 -0.00001 0.00000 0.00050 0.00050 1.21735 D16 -0.91609 0.00000 0.00000 0.00052 0.00053 -0.91557 D17 -2.92799 -0.00001 0.00000 0.00042 0.00042 -2.92757 D18 -1.94356 0.00000 0.00000 0.00056 0.00056 -1.94300 D19 2.24250 0.00000 0.00000 0.00053 0.00053 2.24302 D20 0.00077 -0.00002 0.00000 -0.00053 -0.00053 0.00024 D21 -2.96416 -0.00002 0.00000 -0.00043 -0.00043 -2.96459 D22 2.96540 -0.00001 0.00000 -0.00067 -0.00067 2.96473 D23 0.00047 -0.00001 0.00000 -0.00057 -0.00057 -0.00010 D24 -1.04273 -0.00001 0.00000 -0.00040 -0.00040 -1.04313 D25 -2.95095 0.00000 0.00000 -0.00009 -0.00009 -2.95105 D26 0.60376 0.00000 0.00000 -0.00008 -0.00008 0.60368 D27 -1.48931 -0.00001 0.00000 -0.00013 -0.00013 -1.48945 D28 1.92002 -0.00001 0.00000 -0.00050 -0.00050 1.91952 D29 0.01179 0.00000 0.00000 -0.00019 -0.00019 0.01160 D30 -2.71668 0.00000 0.00000 -0.00018 -0.00018 -2.71686 D31 1.47343 -0.00001 0.00000 -0.00023 -0.00023 1.47320 D32 0.90516 -0.00001 0.00000 0.00100 0.00100 0.90617 D33 3.03785 0.00000 0.00000 0.00100 0.00100 3.03886 D34 -1.23330 0.00000 0.00000 0.00107 0.00107 -1.23222 D35 3.05984 -0.00001 0.00000 0.00091 0.00091 3.06076 D36 -1.09065 0.00000 0.00000 0.00091 0.00091 -1.08974 D37 0.92138 0.00000 0.00000 0.00098 0.00098 0.92236 D38 -1.21544 -0.00001 0.00000 0.00100 0.00100 -1.21444 D39 0.91724 0.00000 0.00000 0.00100 0.00100 0.91825 D40 2.92928 0.00000 0.00000 0.00107 0.00107 2.93035 D41 1.94403 0.00000 0.00000 0.00087 0.00087 1.94489 D42 -2.24161 0.00000 0.00000 0.00095 0.00095 -2.24066 D43 -0.00080 0.00000 0.00000 -0.00092 -0.00092 -0.00172 D44 1.78575 -0.00001 0.00000 -0.00104 -0.00104 1.78471 D45 -1.80154 -0.00001 0.00000 -0.00071 -0.00071 -1.80225 D46 -1.78616 0.00001 0.00000 -0.00061 -0.00061 -1.78677 D47 0.00039 0.00000 0.00000 -0.00073 -0.00073 -0.00033 D48 2.69629 0.00000 0.00000 -0.00040 -0.00040 2.69589 D49 1.79962 0.00000 0.00000 -0.00046 -0.00046 1.79917 D50 -2.69702 0.00000 0.00000 -0.00057 -0.00057 -2.69759 D51 -0.00112 0.00000 0.00000 -0.00024 -0.00024 -0.00136 D52 -1.98530 0.00001 0.00000 0.00010 0.00010 -1.98520 D53 -2.09622 0.00001 0.00000 0.00062 0.00062 -2.09561 D54 1.58049 0.00001 0.00000 0.00023 0.00023 1.58072 D55 1.46957 0.00001 0.00000 0.00074 0.00074 1.47031 D56 1.98480 0.00001 0.00000 0.00014 0.00014 1.98494 D57 2.09650 0.00001 0.00000 0.00030 0.00030 2.09681 D58 -1.58243 0.00001 0.00000 0.00043 0.00043 -1.58200 D59 -1.47073 0.00000 0.00000 0.00060 0.00059 -1.47013 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-9.255606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531702 1.263186 0.810565 2 6 0 -2.633079 0.631504 0.265202 3 6 0 -2.748572 -0.761131 0.278121 4 6 0 -1.765609 -1.555486 0.836950 5 6 0 -0.126354 -0.976531 -0.375980 6 6 0 -0.011391 0.401578 -0.387229 7 1 0 -1.370769 2.335930 0.634786 8 1 0 -1.026598 0.861578 1.702340 9 1 0 -3.351608 1.211289 -0.336130 10 1 0 -3.553788 -1.225582 -0.313471 11 1 0 -1.783452 -2.643126 0.681245 12 1 0 -1.199356 -1.225869 1.721466 13 1 0 0.551009 -1.579952 0.246537 14 1 0 -0.560136 -1.499342 -1.240662 15 1 0 0.757328 0.894219 0.226693 16 1 0 -0.352558 0.974848 -1.261412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421183 1.397475 0.000000 4 C 2.828484 2.421224 1.381849 0.000000 5 C 2.898141 3.046401 2.711138 2.119799 0.000000 6 C 2.118590 2.711417 3.047415 2.899310 1.382941 7 H 1.098898 2.152926 3.408421 3.916617 3.680028 8 H 1.100764 2.167736 2.761662 2.671561 2.916933 9 H 2.151664 1.101832 2.152068 3.398022 3.897487 10 H 3.397979 2.152054 1.101849 2.151718 3.437040 11 H 3.916552 3.408542 2.153107 1.098873 2.577060 12 H 2.671253 2.761540 2.167786 1.100754 2.369131 13 H 3.569208 3.876764 3.399809 2.390797 1.100211 14 H 3.575337 3.332450 2.764220 2.402663 1.099625 15 H 2.390963 3.400789 3.877391 3.569129 2.154950 16 H 2.401377 2.765721 3.335366 3.578049 2.154771 6 7 8 9 10 6 C 0.000000 7 H 2.575682 0.000000 8 H 2.368236 1.852521 0.000000 9 H 3.437337 2.476130 3.111804 0.000000 10 H 3.898932 4.283589 3.847912 2.445349 0.000000 11 H 3.681312 4.996345 3.728058 4.283769 2.476485 12 H 2.916580 3.727823 2.094671 3.847808 3.111964 13 H 2.155090 4.379280 3.251042 4.833316 4.157950 14 H 2.154755 4.345543 3.801683 3.994747 3.145883 15 H 1.100238 2.602666 2.315382 4.159406 4.834362 16 H 1.099650 2.546540 3.041544 3.147435 3.998545 11 12 13 14 15 11 H 0.000000 12 H 1.852524 0.000000 13 H 2.601734 2.316154 0.000000 14 H 2.549210 3.042629 1.858199 0.000000 15 H 4.378926 3.249267 2.482837 3.101286 0.000000 16 H 4.348691 3.802340 3.101185 2.482969 1.858172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377055 -1.415733 0.512027 2 6 0 1.251844 -0.704208 -0.286690 3 6 0 1.258300 0.693252 -0.286542 4 6 0 0.390328 1.412720 0.512519 5 6 0 -1.452626 0.697670 -0.252840 6 6 0 -1.459276 -0.685255 -0.251331 7 1 0 0.260676 -2.499145 0.369720 8 1 0 0.084713 -1.047767 1.507426 9 1 0 1.837397 -1.230790 -1.057321 10 1 0 1.848793 1.214532 -1.057032 11 1 0 0.283600 2.497147 0.370570 12 1 0 0.093986 1.046883 1.507508 13 1 0 -1.994955 1.251204 0.528149 14 1 0 -1.294003 1.245899 -1.192764 15 1 0 -2.006731 -1.231603 0.531178 16 1 0 -1.307221 -1.237034 -1.190292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764892 3.8584597 2.4541759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003071822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.000051 -0.001406 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654757113 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048179 0.000058467 0.000044422 2 6 -0.000042575 -0.000049212 -0.000038846 3 6 -0.000017314 -0.000004006 0.000015274 4 6 0.000034254 0.000030330 -0.000046507 5 6 -0.000010964 -0.000010474 0.000027067 6 6 -0.000004715 -0.000026975 -0.000016004 7 1 0.000002851 0.000007448 0.000011331 8 1 -0.000001206 -0.000000822 0.000015293 9 1 -0.000007559 0.000001175 -0.000002525 10 1 0.000004694 -0.000002100 0.000001358 11 1 -0.000007915 0.000001935 -0.000000538 12 1 0.000000908 -0.000002988 0.000000599 13 1 0.000001708 0.000007585 0.000000152 14 1 0.000004159 0.000001738 -0.000001180 15 1 -0.000005904 -0.000000478 -0.000001169 16 1 0.000001400 -0.000011623 -0.000008726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058467 RMS 0.000020996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073425 RMS 0.000008956 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06550 0.00225 0.00929 0.01117 0.01557 Eigenvalues --- 0.02013 0.02195 0.02371 0.03046 0.04208 Eigenvalues --- 0.04309 0.04573 0.04897 0.05584 0.06089 Eigenvalues --- 0.06814 0.06994 0.07097 0.07339 0.07637 Eigenvalues --- 0.08127 0.08571 0.09030 0.09797 0.14528 Eigenvalues --- 0.15808 0.16038 0.18396 0.30056 0.31040 Eigenvalues --- 0.36348 0.36377 0.36426 0.36450 0.36826 Eigenvalues --- 0.36926 0.38523 0.39481 0.46426 0.50164 Eigenvalues --- 0.54674 0.649011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R2 R13 R5 D26 1 0.45605 0.45276 0.25348 0.25184 -0.18676 D6 D48 D5 D30 D50 1 0.18463 0.18022 0.17978 -0.17692 -0.16078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07315 -0.12295 -0.00002 -0.06550 2 R2 -0.32329 0.45276 0.00000 0.00225 3 R3 -0.00577 -0.00649 0.00000 0.00929 4 R4 -0.00434 -0.00637 0.00000 0.01117 5 R5 -0.03197 0.25184 0.00001 0.01557 6 R6 -0.03740 0.06085 0.00000 0.02013 7 R7 -0.01269 -0.00245 0.00000 0.02195 8 R8 0.07222 -0.10436 0.00000 0.02371 9 R9 -0.01270 -0.00035 -0.00001 0.03046 10 R10 -0.32055 0.45605 0.00001 0.04208 11 R11 -0.00576 -0.00378 0.00000 0.04309 12 R12 -0.00471 -0.00594 0.00000 0.04573 13 R13 -0.02855 0.25348 0.00001 0.04897 14 R14 0.10128 -0.13293 -0.00001 0.05584 15 R15 -0.00600 -0.01120 0.00000 0.06089 16 R16 -0.00118 -0.00095 -0.00002 0.06814 17 R17 -0.00601 -0.01074 0.00000 0.06994 18 R18 -0.00125 -0.00063 -0.00001 0.07097 19 R19 0.16541 0.01756 0.00000 0.07339 20 R20 0.16557 0.01896 0.00000 0.07637 21 A1 0.03587 -0.03611 0.00000 0.08127 22 A2 -0.03268 0.03134 0.00003 0.08571 23 A3 -0.02478 0.03365 0.00002 0.09030 24 A4 0.04368 -0.02328 0.00002 0.09797 25 A5 0.02679 -0.02690 0.00001 0.14528 26 A6 0.13590 -0.11819 -0.00001 0.15808 27 A7 -0.02003 0.00586 0.00000 0.16038 28 A8 0.00852 -0.00250 -0.00001 0.18396 29 A9 -0.00480 0.03503 0.00000 0.30056 30 A10 -0.00248 0.00200 0.00000 0.31040 31 A11 0.01333 -0.03718 0.00000 0.36348 32 A12 -0.00578 0.03888 0.00000 0.36377 33 A13 0.01370 -0.03843 0.00000 0.36426 34 A14 -0.00191 0.00166 0.00000 0.36450 35 A15 0.03321 -0.04815 0.00000 0.36826 36 A16 -0.03197 0.02459 0.00000 0.36926 37 A17 -0.02239 0.03773 -0.00001 0.38523 38 A18 0.03959 -0.02814 0.00000 0.39481 39 A19 0.03044 -0.01004 0.00007 0.46426 40 A20 0.13399 -0.11636 0.00003 0.50164 41 A21 -0.02249 0.00633 0.00002 0.54674 42 A22 0.01403 0.00623 -0.00001 0.64901 43 A23 0.02151 0.00105 0.000001000.00000 44 A24 0.04212 -0.07187 0.000001000.00000 45 A25 0.14021 -0.08268 0.000001000.00000 46 A26 -0.03977 0.03675 0.000001000.00000 47 A27 -0.06015 0.02179 0.000001000.00000 48 A28 0.01673 0.00509 0.000001000.00000 49 A29 0.01369 -0.01931 0.000001000.00000 50 A30 0.04943 -0.06818 0.000001000.00000 51 A31 0.13966 -0.08203 0.000001000.00000 52 A32 -0.03932 0.04427 0.000001000.00000 53 A33 -0.05419 0.03172 0.000001000.00000 54 A34 0.01025 -0.00595 0.000001000.00000 55 A35 -0.14207 0.11101 0.000001000.00000 56 A36 -0.10565 0.09051 0.000001000.00000 57 A37 -0.14192 0.11015 0.000001000.00000 58 A38 -0.10487 0.08775 0.000001000.00000 59 D1 -0.04563 0.02400 0.000001000.00000 60 D2 -0.08656 0.02885 0.000001000.00000 61 D3 -0.00140 -0.02103 0.000001000.00000 62 D4 -0.04233 -0.01618 0.000001000.00000 63 D5 -0.22420 0.17978 0.000001000.00000 64 D6 -0.26513 0.18463 0.000001000.00000 65 D7 -0.03884 -0.00250 0.000001000.00000 66 D8 -0.07978 0.00235 0.000001000.00000 67 D9 0.02290 0.00399 0.000001000.00000 68 D10 0.04121 -0.01033 0.000001000.00000 69 D11 0.02849 -0.00222 0.000001000.00000 70 D12 0.03629 -0.00785 0.000001000.00000 71 D13 0.05461 -0.02217 0.000001000.00000 72 D14 0.04189 -0.01406 0.000001000.00000 73 D15 0.02519 0.01391 0.000001000.00000 74 D16 0.04351 -0.00041 0.000001000.00000 75 D17 0.03079 0.00770 0.000001000.00000 76 D18 0.00985 0.01353 0.000001000.00000 77 D19 0.04803 -0.02070 0.000001000.00000 78 D20 0.00019 0.01176 0.000001000.00000 79 D21 -0.03855 -0.00184 0.000001000.00000 80 D22 0.03907 0.01077 0.000001000.00000 81 D23 0.00033 -0.00282 0.000001000.00000 82 D24 0.04903 -0.02651 0.000001000.00000 83 D25 0.00185 0.00866 0.000001000.00000 84 D26 0.22419 -0.18676 0.000001000.00000 85 D27 0.04334 -0.00221 0.000001000.00000 86 D28 0.08979 -0.01668 0.000001000.00000 87 D29 0.04262 0.01850 0.000001000.00000 88 D30 0.26495 -0.17692 0.000001000.00000 89 D31 0.08410 0.00763 0.000001000.00000 90 D32 -0.02290 -0.02389 0.000001000.00000 91 D33 -0.04310 -0.01457 0.000001000.00000 92 D34 -0.02422 -0.01158 0.000001000.00000 93 D35 -0.03531 -0.01792 0.000001000.00000 94 D36 -0.05551 -0.00860 0.000001000.00000 95 D37 -0.03663 -0.00561 0.000001000.00000 96 D38 -0.02683 -0.03757 0.000001000.00000 97 D39 -0.04703 -0.02825 0.000001000.00000 98 D40 -0.02815 -0.02527 0.000001000.00000 99 D41 -0.00723 -0.03093 0.000001000.00000 100 D42 -0.04459 -0.00348 0.000001000.00000 101 D43 -0.00004 0.00837 0.000001000.00000 102 D44 0.05171 -0.06824 0.000001000.00000 103 D45 -0.15800 0.10884 0.000001000.00000 104 D46 -0.04763 0.07975 0.000001000.00000 105 D47 0.00413 0.00314 0.000001000.00000 106 D48 -0.20559 0.18022 0.000001000.00000 107 D49 0.16088 -0.08416 0.000001000.00000 108 D50 0.21264 -0.16078 0.000001000.00000 109 D51 0.00292 0.01631 0.000001000.00000 110 D52 -0.09865 0.04558 0.000001000.00000 111 D53 -0.12239 0.04403 0.000001000.00000 112 D54 0.11315 -0.11845 0.000001000.00000 113 D55 0.08941 -0.12000 0.000001000.00000 114 D56 0.09064 -0.06662 0.000001000.00000 115 D57 0.11579 -0.07397 0.000001000.00000 116 D58 -0.12084 0.11427 0.000001000.00000 117 D59 -0.09569 0.10692 0.000001000.00000 RFO step: Lambda0=4.451748463D-09 Lambda=-5.44449336D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009868 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00007 0.00000 0.00011 0.00011 2.61141 R2 4.00356 0.00001 0.00000 0.00029 0.00029 4.00384 R3 2.07662 0.00001 0.00000 0.00001 0.00001 2.07662 R4 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R5 4.53794 0.00001 0.00000 0.00028 0.00028 4.53822 R6 2.64084 -0.00001 0.00000 0.00000 0.00000 2.64085 R7 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R8 2.61132 -0.00001 0.00000 -0.00004 -0.00004 2.61127 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 R10 4.00584 -0.00002 0.00000 -0.00010 -0.00010 4.00574 R11 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R12 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R13 4.54038 -0.00001 0.00000 0.00006 0.00006 4.54044 R14 2.61338 -0.00001 0.00000 -0.00006 -0.00006 2.61332 R15 2.07910 0.00000 0.00000 0.00000 0.00000 2.07909 R16 2.07799 0.00001 0.00000 0.00001 0.00001 2.07800 R17 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 R18 2.07804 -0.00001 0.00000 -0.00001 -0.00001 2.07802 R19 5.74768 0.00001 0.00000 0.00031 0.00031 5.74800 R20 5.74974 -0.00001 0.00000 0.00002 0.00002 5.74976 A1 1.73444 -0.00001 0.00000 -0.00020 -0.00020 1.73424 A2 2.09422 0.00001 0.00000 0.00001 0.00001 2.09423 A3 2.11611 0.00000 0.00000 0.00002 0.00002 2.11613 A4 1.56675 -0.00001 0.00000 -0.00022 -0.00022 1.56653 A5 1.77366 0.00001 0.00000 0.00007 0.00007 1.77374 A6 1.55116 0.00000 0.00000 0.00005 0.00005 1.55122 A7 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A8 1.47795 0.00001 0.00000 0.00012 0.00012 1.47807 A9 2.11504 -0.00001 0.00000 0.00003 0.00003 2.11507 A10 2.08819 0.00001 0.00000 0.00001 0.00001 2.08819 A11 2.06636 0.00000 0.00000 -0.00003 -0.00003 2.06633 A12 2.11509 0.00000 0.00000 0.00001 0.00001 2.11510 A13 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 A14 2.08823 -0.00001 0.00000 -0.00002 -0.00002 2.08821 A15 1.73319 0.00001 0.00000 0.00008 0.00008 1.73327 A16 2.09453 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A17 2.11619 0.00000 0.00000 0.00004 0.00004 2.11623 A18 1.56456 0.00001 0.00000 0.00015 0.00015 1.56471 A19 1.77400 0.00000 0.00000 0.00000 0.00000 1.77400 A20 1.55099 0.00000 0.00000 0.00001 0.00001 1.55100 A21 2.00270 0.00000 0.00000 0.00001 0.00001 2.00271 A22 1.47942 0.00000 0.00000 -0.00008 -0.00008 1.47934 A23 1.91889 0.00000 0.00000 -0.00005 -0.00005 1.91884 A24 1.57335 0.00000 0.00000 0.00003 0.00003 1.57338 A25 1.58583 0.00000 0.00000 0.00008 0.00008 1.58590 A26 2.09436 0.00000 0.00000 -0.00003 -0.00003 2.09433 A27 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A28 2.01200 0.00000 0.00000 0.00001 0.00001 2.01201 A29 1.91879 0.00001 0.00000 0.00008 0.00008 1.91888 A30 1.57461 -0.00001 0.00000 -0.00020 -0.00020 1.57441 A31 1.58560 0.00000 0.00000 0.00002 0.00002 1.58561 A32 2.09409 0.00000 0.00000 0.00000 0.00000 2.09409 A33 2.09460 0.00000 0.00000 0.00001 0.00001 2.09461 A34 2.01189 0.00000 0.00000 0.00002 0.00002 2.01191 A35 1.08045 0.00000 0.00000 -0.00007 -0.00007 1.08038 A36 0.75919 -0.00001 0.00000 -0.00005 -0.00005 0.75914 A37 1.08039 0.00000 0.00000 0.00002 0.00002 1.08041 A38 0.75934 0.00000 0.00000 0.00003 0.00003 0.75936 D1 1.04301 0.00000 0.00000 0.00004 0.00004 1.04305 D2 -1.91930 0.00000 0.00000 0.00001 0.00001 -1.91929 D3 2.95125 0.00000 0.00000 0.00000 0.00000 2.95125 D4 -0.01107 0.00000 0.00000 -0.00003 -0.00003 -0.01110 D5 -0.60476 0.00000 0.00000 0.00010 0.00010 -0.60467 D6 2.71611 0.00000 0.00000 0.00007 0.00007 2.71618 D7 1.49005 -0.00001 0.00000 -0.00001 -0.00001 1.49004 D8 -1.47226 -0.00001 0.00000 -0.00004 -0.00004 -1.47230 D9 -0.90331 0.00000 0.00000 -0.00016 -0.00016 -0.90347 D10 -3.03623 0.00000 0.00000 -0.00010 -0.00010 -3.03633 D11 1.23495 0.00000 0.00000 -0.00012 -0.00012 1.23483 D12 -3.05789 0.00000 0.00000 -0.00013 -0.00013 -3.05802 D13 1.09237 0.00000 0.00000 -0.00007 -0.00007 1.09230 D14 -0.91963 -0.00001 0.00000 -0.00009 -0.00009 -0.91972 D15 1.21735 0.00000 0.00000 -0.00015 -0.00015 1.21721 D16 -0.91557 0.00000 0.00000 -0.00008 -0.00008 -0.91565 D17 -2.92757 0.00000 0.00000 -0.00011 -0.00011 -2.92768 D18 -1.94300 0.00001 0.00000 -0.00002 -0.00002 -1.94303 D19 2.24302 0.00000 0.00000 -0.00005 -0.00005 2.24297 D20 0.00024 -0.00001 0.00000 -0.00012 -0.00012 0.00011 D21 -2.96459 0.00000 0.00000 -0.00007 -0.00007 -2.96466 D22 2.96473 -0.00001 0.00000 -0.00009 -0.00009 2.96464 D23 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D24 -1.04313 0.00000 0.00000 0.00001 0.00001 -1.04312 D25 -2.95105 0.00000 0.00000 -0.00002 -0.00002 -2.95106 D26 0.60368 0.00001 0.00000 0.00007 0.00007 0.60376 D27 -1.48945 0.00000 0.00000 -0.00001 -0.00001 -1.48946 D28 1.91952 0.00000 0.00000 -0.00004 -0.00004 1.91948 D29 0.01160 -0.00001 0.00000 -0.00007 -0.00007 0.01153 D30 -2.71686 0.00000 0.00000 0.00002 0.00002 -2.71684 D31 1.47320 0.00000 0.00000 -0.00006 -0.00006 1.47313 D32 0.90617 0.00000 0.00000 -0.00016 -0.00016 0.90601 D33 3.03886 0.00000 0.00000 -0.00019 -0.00019 3.03867 D34 -1.23222 0.00000 0.00000 -0.00018 -0.00018 -1.23240 D35 3.06076 0.00000 0.00000 -0.00021 -0.00021 3.06055 D36 -1.08974 0.00000 0.00000 -0.00024 -0.00024 -1.08998 D37 0.92236 0.00000 0.00000 -0.00023 -0.00023 0.92213 D38 -1.21444 0.00000 0.00000 -0.00020 -0.00020 -1.21464 D39 0.91825 0.00000 0.00000 -0.00023 -0.00023 0.91802 D40 2.93035 0.00000 0.00000 -0.00022 -0.00022 2.93013 D41 1.94489 0.00001 0.00000 -0.00012 -0.00012 1.94477 D42 -2.24066 0.00000 0.00000 -0.00021 -0.00021 -2.24088 D43 -0.00172 0.00001 0.00000 0.00021 0.00021 -0.00151 D44 1.78471 0.00000 0.00000 0.00003 0.00003 1.78474 D45 -1.80225 0.00000 0.00000 0.00013 0.00013 -1.80212 D46 -1.78677 0.00001 0.00000 0.00022 0.00022 -1.78654 D47 -0.00033 0.00000 0.00000 0.00004 0.00004 -0.00030 D48 2.69589 0.00000 0.00000 0.00014 0.00014 2.69603 D49 1.79917 0.00001 0.00000 0.00028 0.00028 1.79944 D50 -2.69759 0.00001 0.00000 0.00009 0.00009 -2.69750 D51 -0.00136 0.00001 0.00000 0.00019 0.00019 -0.00117 D52 -1.98520 0.00000 0.00000 0.00001 0.00001 -1.98519 D53 -2.09561 0.00000 0.00000 -0.00011 -0.00011 -2.09571 D54 1.58072 0.00001 0.00000 0.00007 0.00007 1.58079 D55 1.47031 0.00000 0.00000 -0.00005 -0.00005 1.47026 D56 1.98494 0.00001 0.00000 0.00011 0.00011 1.98506 D57 2.09681 0.00001 0.00000 0.00005 0.00005 2.09686 D58 -1.58200 0.00001 0.00000 0.00021 0.00021 -1.58179 D59 -1.47013 0.00001 0.00000 0.00015 0.00015 -1.46999 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.499655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 1.3552 1.5134 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1186 2.2626 1.5543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0989 1.07 1.083 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1008 1.07 1.0873 -DE/DX = 0.0 ! ! R5 R(1,16) 2.4014 1.3567 2.1508 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3975 1.3177 1.3177 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1018 1.0732 1.0732 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3818 1.3552 1.5134 -DE/DX = 0.0 ! ! R9 R(3,10) 1.1018 1.0732 1.0732 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1198 2.2175 1.5543 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0989 1.07 1.083 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1008 1.07 1.0873 -DE/DX = 0.0 ! ! R13 R(4,14) 2.4027 1.3069 2.1507 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3829 1.3552 1.5616 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1002 1.07 1.0837 -DE/DX = 0.0 ! ! R16 R(5,14) 1.0996 1.07 1.0829 -DE/DX = 0.0 ! ! R17 R(6,15) 1.1002 1.07 1.0837 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0996 1.07 1.0829 -DE/DX = 0.0 ! ! R19 R(8,16) 3.0415 1.2782 3.0306 -DE/DX = 0.0 ! ! R20 R(12,14) 3.0426 1.2777 3.0306 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3761 115.1588 110.0894 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9899 119.8865 111.2199 -DE/DX = 0.0 ! ! A3 A(2,1,8) 121.2442 120.2269 109.4645 -DE/DX = 0.0 ! ! A4 A(2,1,16) 89.768 110.5096 101.0182 -DE/DX = 0.0 ! ! A5 A(6,1,7) 101.6235 107.4006 109.6053 -DE/DX = 0.0 ! ! A6 A(6,1,8) 88.8751 43.6845 109.0487 -DE/DX = 0.0 ! ! A7 A(7,1,8) 114.7431 119.8865 107.3489 -DE/DX = 0.0 ! ! A8 A(7,1,16) 84.6802 96.6369 89.195 -DE/DX = 0.0 ! ! A9 A(1,2,3) 121.1828 118.6501 118.6501 -DE/DX = 0.0 ! ! A10 A(1,2,9) 119.6443 119.3349 119.3349 -DE/DX = 0.0 ! ! A11 A(3,2,9) 118.3939 122.0148 122.0148 -DE/DX = 0.0 ! ! A12 A(2,3,4) 121.1855 118.6494 118.6494 -DE/DX = 0.0 ! ! A13 A(2,3,10) 118.3914 122.0149 122.0149 -DE/DX = 0.0 ! ! A14 A(4,3,10) 119.647 119.3354 119.3354 -DE/DX = 0.0 ! ! A15 A(3,4,5) 99.3046 117.9223 110.0817 -DE/DX = 0.0 ! ! A16 A(3,4,11) 120.008 120.2269 111.2198 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.2488 119.8865 109.4681 -DE/DX = 0.0 ! ! A18 A(3,4,14) 89.6429 115.8585 100.9902 -DE/DX = 0.0 ! ! A19 A(5,4,11) 101.6426 103.2404 109.6063 -DE/DX = 0.0 ! ! A20 A(5,4,12) 88.8652 45.596 109.0511 -DE/DX = 0.0 ! ! A21 A(11,4,12) 114.7462 119.8865 107.35 -DE/DX = 0.0 ! ! A22 A(11,4,14) 84.7644 89.9254 89.2089 -DE/DX = 0.0 ! ! A23 A(4,5,6) 109.9441 104.3883 112.8515 -DE/DX = 0.0 ! ! A24 A(4,5,13) 90.1461 131.7547 109.2043 -DE/DX = 0.0 ! ! A25 A(4,5,14) 90.8612 23.4244 107.9444 -DE/DX = 0.0 ! ! A26 A(6,5,13) 119.9977 120.2269 110.1241 -DE/DX = 0.0 ! ! A27 A(6,5,14) 120.0119 119.8865 109.1346 -DE/DX = 0.0 ! ! A28 A(13,5,14) 115.2794 119.8865 107.4136 -DE/DX = 0.0 ! ! A29 A(1,6,5) 109.9387 108.3137 112.8541 -DE/DX = 0.0 ! ! A30 A(1,6,15) 90.2182 126.9727 109.2002 -DE/DX = 0.0 ! ! A31 A(1,6,16) 90.848 23.9938 107.9473 -DE/DX = 0.0 ! ! A32 A(5,6,15) 119.9825 119.8865 110.1241 -DE/DX = 0.0 ! ! A33 A(5,6,16) 120.0115 120.2269 109.134 -DE/DX = 0.0 ! ! A34 A(15,6,16) 115.2725 119.8865 107.4128 -DE/DX = 0.0 ! ! A35 A(4,14,5) 61.9053 137.5807 43.4357 -DE/DX = 0.0 ! ! A36 A(5,14,12) 43.4982 89.2549 30.4879 -DE/DX = 0.0 ! ! A37 A(1,16,6) 61.902 137.3007 43.4341 -DE/DX = 0.0 ! ! A38 A(6,16,8) 43.5068 89.6632 30.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.7602 49.295 47.8546 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -109.9678 -130.5273 -131.9677 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.0939 179.9126 169.5409 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -0.6341 0.0903 -10.2814 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.6503 -0.0874 -72.0026 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 155.6217 -179.9097 108.1752 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 85.3737 68.9773 76.087 -DE/DX = 0.0 ! ! D8 D(16,1,2,9) -84.3543 -110.845 -103.7353 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) -51.7556 -44.4685 -44.8981 -DE/DX = 0.0 ! ! D10 D(2,1,6,15) -173.963 160.5546 -167.7268 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 70.7577 79.6187 75.7932 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -175.2042 179.1369 -167.54 -DE/DX = 0.0 ! ! D13 D(7,1,6,15) 62.5884 24.16 69.6313 -DE/DX = 0.0 ! ! D14 D(7,1,6,16) -52.6909 -56.7758 -46.8487 -DE/DX = 0.0 ! ! D15 D(8,1,6,5) 69.7492 63.8022 75.2108 -DE/DX = 0.0 ! ! D16 D(8,1,6,15) -52.4583 -91.1747 -47.6179 -DE/DX = 0.0 ! ! D17 D(8,1,6,16) -167.7375 -172.1106 -164.0979 -DE/DX = 0.0 ! ! D18 D(2,1,16,6) -111.3258 -108.09 -111.9466 -DE/DX = 0.0 ! ! D19 D(7,1,16,6) 128.5159 126.5212 136.5814 -DE/DX = 0.0 ! ! D20 D(1,2,3,4) 0.0136 -0.006 -0.006 -DE/DX = 0.0 ! ! D21 D(1,2,3,10) -169.8586 -179.8168 -179.8168 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 169.8665 179.8113 179.8113 -DE/DX = 0.0 ! ! D23 D(9,2,3,10) -0.0057 0.0005 0.0005 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -59.7668 -52.407 -47.8595 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -169.0825 -179.9089 -169.5418 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 34.5885 0.0911 71.9981 -DE/DX = 0.0 ! ! D27 D(2,3,4,14) -85.3389 -73.6057 -76.0838 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) 109.9801 127.4089 131.9564 -DE/DX = 0.0 ! ! D29 D(10,3,4,11) 0.6644 -0.093 10.2741 -DE/DX = 0.0 ! ! D30 D(10,3,4,12) -155.6646 179.907 -108.186 -DE/DX = 0.0 ! ! D31 D(10,3,4,14) 84.408 106.2102 103.7321 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 51.9196 45.8976 44.9419 -DE/DX = 0.0 ! ! D33 D(3,4,5,13) 174.1138 -156.3293 167.772 -DE/DX = 0.0 ! ! D34 D(3,4,5,14) -70.6013 -88.68 -75.7465 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) 175.3684 -178.8664 167.5792 -DE/DX = 0.0 ! ! D36 D(11,4,5,13) -62.4374 -21.0934 -69.5907 -DE/DX = 0.0 ! ! D37 D(11,4,5,14) 52.8476 46.5559 46.8908 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) -69.5825 -59.7844 -75.1682 -DE/DX = 0.0 ! ! D39 D(12,4,5,13) 52.6117 97.9887 47.6619 -DE/DX = 0.0 ! ! D40 D(12,4,5,14) 167.8967 165.638 164.1434 -DE/DX = 0.0 ! ! D41 D(3,4,14,5) 111.4342 100.9973 111.9824 -DE/DX = 0.0 ! ! D42 D(11,4,14,5) -128.3806 -135.0292 -136.5445 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -0.0986 -0.0193 -0.0304 -DE/DX = 0.0 ! ! D44 D(4,5,6,15) 102.2565 157.0409 122.2815 -DE/DX = 0.0 ! ! D45 D(4,5,6,16) -103.2614 -22.9591 -120.042 -DE/DX = 0.0 ! ! D46 D(13,5,6,1) -102.3742 -160.9567 -122.346 -DE/DX = 0.0 ! ! D47 D(13,5,6,15) -0.0191 -3.8966 -0.0341 -DE/DX = 0.0 ! ! D48 D(13,5,6,16) 154.4631 176.1034 117.6424 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 103.0846 19.0433 119.9762 -DE/DX = 0.0 ! ! D50 D(14,5,6,15) -154.5603 176.1034 -117.7118 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) -0.0782 -3.8966 -0.0353 -DE/DX = 0.0 ! ! D52 D(6,5,14,4) -113.7437 -52.7296 -122.9859 -DE/DX = 0.0 ! ! D53 D(6,5,14,12) -120.0694 -61.2649 -133.5087 -DE/DX = 0.0 ! ! D54 D(13,5,14,4) 90.5684 127.2704 117.6414 -DE/DX = 0.0 ! ! D55 D(13,5,14,12) 84.2426 118.7351 107.1187 -DE/DX = 0.0 ! ! D56 D(5,6,16,1) 113.7289 65.4995 122.9905 -DE/DX = 0.0 ! ! D57 D(5,6,16,8) 120.1382 70.0513 133.5424 -DE/DX = 0.0 ! ! D58 D(15,6,16,1) -90.6418 -114.5005 -117.6376 -DE/DX = 0.0 ! ! D59 D(15,6,16,8) -84.2324 -109.9487 -107.0857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531702 1.263186 0.810565 2 6 0 -2.633079 0.631504 0.265202 3 6 0 -2.748572 -0.761131 0.278121 4 6 0 -1.765609 -1.555486 0.836950 5 6 0 -0.126354 -0.976531 -0.375980 6 6 0 -0.011391 0.401578 -0.387229 7 1 0 -1.370769 2.335930 0.634786 8 1 0 -1.026598 0.861578 1.702340 9 1 0 -3.351608 1.211289 -0.336130 10 1 0 -3.553788 -1.225582 -0.313471 11 1 0 -1.783452 -2.643126 0.681245 12 1 0 -1.199356 -1.225869 1.721466 13 1 0 0.551009 -1.579952 0.246537 14 1 0 -0.560136 -1.499342 -1.240662 15 1 0 0.757328 0.894219 0.226693 16 1 0 -0.352558 0.974848 -1.261412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421183 1.397475 0.000000 4 C 2.828484 2.421224 1.381849 0.000000 5 C 2.898141 3.046401 2.711138 2.119799 0.000000 6 C 2.118590 2.711417 3.047415 2.899310 1.382941 7 H 1.098898 2.152926 3.408421 3.916617 3.680028 8 H 1.100764 2.167736 2.761662 2.671561 2.916933 9 H 2.151664 1.101832 2.152068 3.398022 3.897487 10 H 3.397979 2.152054 1.101849 2.151718 3.437040 11 H 3.916552 3.408542 2.153107 1.098873 2.577060 12 H 2.671253 2.761540 2.167786 1.100754 2.369131 13 H 3.569208 3.876764 3.399809 2.390797 1.100211 14 H 3.575337 3.332450 2.764220 2.402663 1.099625 15 H 2.390963 3.400789 3.877391 3.569129 2.154950 16 H 2.401377 2.765721 3.335366 3.578049 2.154771 6 7 8 9 10 6 C 0.000000 7 H 2.575682 0.000000 8 H 2.368236 1.852521 0.000000 9 H 3.437337 2.476130 3.111804 0.000000 10 H 3.898932 4.283589 3.847912 2.445349 0.000000 11 H 3.681312 4.996345 3.728058 4.283769 2.476485 12 H 2.916580 3.727823 2.094671 3.847808 3.111964 13 H 2.155090 4.379280 3.251042 4.833316 4.157950 14 H 2.154755 4.345543 3.801683 3.994747 3.145883 15 H 1.100238 2.602666 2.315382 4.159406 4.834362 16 H 1.099650 2.546540 3.041544 3.147435 3.998545 11 12 13 14 15 11 H 0.000000 12 H 1.852524 0.000000 13 H 2.601734 2.316154 0.000000 14 H 2.549210 3.042629 1.858199 0.000000 15 H 4.378926 3.249267 2.482837 3.101286 0.000000 16 H 4.348691 3.802340 3.101185 2.482969 1.858172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377055 -1.415733 0.512027 2 6 0 1.251844 -0.704208 -0.286690 3 6 0 1.258300 0.693252 -0.286542 4 6 0 0.390328 1.412720 0.512519 5 6 0 -1.452626 0.697670 -0.252840 6 6 0 -1.459276 -0.685255 -0.251331 7 1 0 0.260676 -2.499145 0.369720 8 1 0 0.084713 -1.047767 1.507426 9 1 0 1.837397 -1.230790 -1.057321 10 1 0 1.848793 1.214532 -1.057032 11 1 0 0.283600 2.497147 0.370570 12 1 0 0.093986 1.046883 1.507508 13 1 0 -1.994955 1.251204 0.528149 14 1 0 -1.294003 1.245899 -1.192764 15 1 0 -2.006731 -1.231603 0.531178 16 1 0 -1.307221 -1.237034 -1.190292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764892 3.8584597 2.4541759 ********************************************************************** 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) Virtual (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 -- -1.36477 -1.17079 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165003 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169227 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212158 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212113 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890080 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878537 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878543 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897591 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890058 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895353 0.000000 0.000000 0.000000 14 H 0.000000 0.892000 0.000000 0.000000 15 H 0.000000 0.000000 0.895413 0.000000 16 H 0.000000 0.000000 0.000000 0.891993 Mulliken charges: 1 1 C -0.169044 2 C -0.165247 3 C -0.165003 4 C -0.169227 5 C -0.212158 6 C -0.212113 7 H 0.102359 8 H 0.109920 9 H 0.121463 10 H 0.121457 11 H 0.102409 12 H 0.109942 13 H 0.104647 14 H 0.108000 15 H 0.104587 16 H 0.108007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043235 2 C -0.043784 3 C -0.043546 4 C 0.043123 5 C 0.000490 6 C 0.000482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0027 Z= 0.1265 Tot= 0.5606 N-N= 1.422003071822D+02 E-N=-2.403681872318D+02 KE=-2.140091450627D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C6H10|BN711|29-Oct-2013|0| |# opt=qst2 freq am1 geom=connectivity||Title Card Required||0,1|C,-1. 5317023504,1.2631860689,0.8105653558|C,-2.6330793587,0.6315036169,0.26 52021073|C,-2.7485717658,-0.7611305126,0.2781214778|C,-1.7656094378,-1 .555486391,0.8369504075|C,-0.1263539368,-0.9765305763,-0.3759795266|C, -0.011391444,0.4015781974,-0.3872289354|H,-1.3707688479,2.3359295985,0 .6347863708|H,-1.0265983733,0.8615782937,1.7023399377|H,-3.3516075317, 1.2112885514,-0.3361304866|H,-3.5537883774,-1.2255824812,-0.3134712532 |H,-1.7834523614,-2.6431260261,0.6812447421|H,-1.1993561519,-1.2258690 891,1.7214662081|H,0.5510092465,-1.5799515389,0.2465372266|H,-0.560136 3715,-1.499342053,-1.2406621761|H,0.7573282851,0.8942185764,0.22669253 17|H,-0.352557983,0.9748478851,-1.2614122174||Version=EM64W-G09RevD.01 |State=1-A|HF=0.1116548|RMSD=5.214e-009|RMSF=2.100e-005|Dipole=0.21970 27,-0.0183585,-0.0062851|PG=C01 [X(C6H10)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 12:42:22 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5317023504,1.2631860689,0.8105653558 C,0,-2.6330793587,0.6315036169,0.2652021073 C,0,-2.7485717658,-0.7611305126,0.2781214778 C,0,-1.7656094378,-1.555486391,0.8369504075 C,0,-0.1263539368,-0.9765305763,-0.3759795266 C,0,-0.011391444,0.4015781974,-0.3872289354 H,0,-1.3707688479,2.3359295985,0.6347863708 H,0,-1.0265983733,0.8615782937,1.7023399377 H,0,-3.3516075317,1.2112885514,-0.3361304866 H,0,-3.5537883774,-1.2255824812,-0.3134712532 H,0,-1.7834523614,-2.6431260261,0.6812447421 H,0,-1.1993561519,-1.2258690891,1.7214662081 H,0,0.5510092465,-1.5799515389,0.2465372266 H,0,-0.5601363715,-1.499342053,-1.2406621761 H,0,0.7573282851,0.8942185764,0.2266925317 H,0,-0.352557983,0.9748478851,-1.2614122174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1186 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.4014 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1198 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.4027 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(5,14) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(8,16) 3.0415 calculate D2E/DX2 analytically ! ! R20 R(12,14) 3.0426 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.3761 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9899 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 121.2442 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 89.768 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 101.6235 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 88.8751 calculate D2E/DX2 analytically ! ! A7 A(7,1,8) 114.7431 calculate D2E/DX2 analytically ! ! A8 A(7,1,16) 84.6802 calculate D2E/DX2 analytically ! ! A9 A(1,2,3) 121.1828 calculate D2E/DX2 analytically ! ! A10 A(1,2,9) 119.6443 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 118.3939 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 121.1855 calculate D2E/DX2 analytically ! ! A13 A(2,3,10) 118.3914 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 119.647 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 99.3046 calculate D2E/DX2 analytically ! ! A16 A(3,4,11) 120.008 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 121.2488 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 89.6429 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 101.6426 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 88.8652 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 114.7462 calculate D2E/DX2 analytically ! ! A22 A(11,4,14) 84.7644 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 109.9441 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 90.1461 calculate D2E/DX2 analytically ! ! A25 A(4,5,14) 90.8612 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 119.9977 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 120.0119 calculate D2E/DX2 analytically ! ! A28 A(13,5,14) 115.2794 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 109.9387 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 90.2182 calculate D2E/DX2 analytically ! ! A31 A(1,6,16) 90.848 calculate D2E/DX2 analytically ! ! A32 A(5,6,15) 119.9825 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 120.0115 calculate D2E/DX2 analytically ! ! A34 A(15,6,16) 115.2725 calculate D2E/DX2 analytically ! ! A35 A(4,14,5) 61.9053 calculate D2E/DX2 analytically ! ! A36 A(5,14,12) 43.4982 calculate D2E/DX2 analytically ! ! A37 A(1,16,6) 61.902 calculate D2E/DX2 analytically ! ! A38 A(6,16,8) 43.5068 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.7602 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -109.9678 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.0939 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -0.6341 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.6503 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 155.6217 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 85.3737 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,9) -84.3543 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) -51.7556 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,15) -173.963 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,16) 70.7577 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -175.2042 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,15) 62.5884 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,16) -52.6909 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,5) 69.7492 calculate D2E/DX2 analytically ! ! D16 D(8,1,6,15) -52.4583 calculate D2E/DX2 analytically ! ! D17 D(8,1,6,16) -167.7375 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,6) -111.3258 calculate D2E/DX2 analytically ! ! D19 D(7,1,16,6) 128.5159 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,4) 0.0136 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,10) -169.8586 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 169.8665 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,10) -0.0057 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -59.7668 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) -169.0825 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 34.5885 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,14) -85.3389 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) 109.9801 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,11) 0.6644 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,12) -155.6646 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,14) 84.408 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 51.9196 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,13) 174.1138 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,14) -70.6013 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,6) 175.3684 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,13) -62.4374 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,14) 52.8476 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) -69.5825 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,13) 52.6117 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,14) 167.8967 calculate D2E/DX2 analytically ! ! D41 D(3,4,14,5) 111.4342 calculate D2E/DX2 analytically ! ! D42 D(11,4,14,5) -128.3806 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -0.0986 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,15) 102.2565 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,16) -103.2614 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,1) -102.3742 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,15) -0.0191 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,16) 154.4631 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) 103.0846 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,15) -154.5603 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,16) -0.0782 calculate D2E/DX2 analytically ! ! D52 D(6,5,14,4) -113.7437 calculate D2E/DX2 analytically ! ! D53 D(6,5,14,12) -120.0694 calculate D2E/DX2 analytically ! ! D54 D(13,5,14,4) 90.5684 calculate D2E/DX2 analytically ! ! D55 D(13,5,14,12) 84.2426 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,1) 113.7289 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,8) 120.1382 calculate D2E/DX2 analytically ! ! D58 D(15,6,16,1) -90.6418 calculate D2E/DX2 analytically ! ! D59 D(15,6,16,8) -84.2324 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531702 1.263186 0.810565 2 6 0 -2.633079 0.631504 0.265202 3 6 0 -2.748572 -0.761131 0.278121 4 6 0 -1.765609 -1.555486 0.836950 5 6 0 -0.126354 -0.976531 -0.375980 6 6 0 -0.011391 0.401578 -0.387229 7 1 0 -1.370769 2.335930 0.634786 8 1 0 -1.026598 0.861578 1.702340 9 1 0 -3.351608 1.211289 -0.336130 10 1 0 -3.553788 -1.225582 -0.313471 11 1 0 -1.783452 -2.643126 0.681245 12 1 0 -1.199356 -1.225869 1.721466 13 1 0 0.551009 -1.579952 0.246537 14 1 0 -0.560136 -1.499342 -1.240662 15 1 0 0.757328 0.894219 0.226693 16 1 0 -0.352558 0.974848 -1.261412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421183 1.397475 0.000000 4 C 2.828484 2.421224 1.381849 0.000000 5 C 2.898141 3.046401 2.711138 2.119799 0.000000 6 C 2.118590 2.711417 3.047415 2.899310 1.382941 7 H 1.098898 2.152926 3.408421 3.916617 3.680028 8 H 1.100764 2.167736 2.761662 2.671561 2.916933 9 H 2.151664 1.101832 2.152068 3.398022 3.897487 10 H 3.397979 2.152054 1.101849 2.151718 3.437040 11 H 3.916552 3.408542 2.153107 1.098873 2.577060 12 H 2.671253 2.761540 2.167786 1.100754 2.369131 13 H 3.569208 3.876764 3.399809 2.390797 1.100211 14 H 3.575337 3.332450 2.764220 2.402663 1.099625 15 H 2.390963 3.400789 3.877391 3.569129 2.154950 16 H 2.401377 2.765721 3.335366 3.578049 2.154771 6 7 8 9 10 6 C 0.000000 7 H 2.575682 0.000000 8 H 2.368236 1.852521 0.000000 9 H 3.437337 2.476130 3.111804 0.000000 10 H 3.898932 4.283589 3.847912 2.445349 0.000000 11 H 3.681312 4.996345 3.728058 4.283769 2.476485 12 H 2.916580 3.727823 2.094671 3.847808 3.111964 13 H 2.155090 4.379280 3.251042 4.833316 4.157950 14 H 2.154755 4.345543 3.801683 3.994747 3.145883 15 H 1.100238 2.602666 2.315382 4.159406 4.834362 16 H 1.099650 2.546540 3.041544 3.147435 3.998545 11 12 13 14 15 11 H 0.000000 12 H 1.852524 0.000000 13 H 2.601734 2.316154 0.000000 14 H 2.549210 3.042629 1.858199 0.000000 15 H 4.378926 3.249267 2.482837 3.101286 0.000000 16 H 4.348691 3.802340 3.101185 2.482969 1.858172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377055 -1.415733 0.512027 2 6 0 1.251844 -0.704208 -0.286690 3 6 0 1.258300 0.693252 -0.286542 4 6 0 0.390328 1.412720 0.512519 5 6 0 -1.452626 0.697670 -0.252840 6 6 0 -1.459276 -0.685255 -0.251331 7 1 0 0.260676 -2.499145 0.369720 8 1 0 0.084713 -1.047767 1.507426 9 1 0 1.837397 -1.230790 -1.057321 10 1 0 1.848793 1.214532 -1.057032 11 1 0 0.283600 2.497147 0.370570 12 1 0 0.093986 1.046883 1.507508 13 1 0 -1.994955 1.251204 0.528149 14 1 0 -1.294003 1.245899 -1.192764 15 1 0 -2.006731 -1.231603 0.531178 16 1 0 -1.307221 -1.237034 -1.190292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764892 3.8584597 2.4541759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003071822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Diels Alder Cycloaddition\butadiene\QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654757114 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.25D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.37D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.69D-07 Max=3.40D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.99D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.54D-09 Max=7.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36477 -1.17079 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165003 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169227 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212158 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212113 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890080 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878537 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878543 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897591 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890058 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895353 0.000000 0.000000 0.000000 14 H 0.000000 0.892000 0.000000 0.000000 15 H 0.000000 0.000000 0.895413 0.000000 16 H 0.000000 0.000000 0.000000 0.891993 Mulliken charges: 1 1 C -0.169044 2 C -0.165247 3 C -0.165003 4 C -0.169227 5 C -0.212158 6 C -0.212113 7 H 0.102359 8 H 0.109920 9 H 0.121463 10 H 0.121457 11 H 0.102409 12 H 0.109942 13 H 0.104647 14 H 0.108000 15 H 0.104587 16 H 0.108007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043235 2 C -0.043784 3 C -0.043546 4 C 0.043123 5 C 0.000490 6 C 0.000482 APT charges: 1 1 C -0.032571 2 C -0.169227 3 C -0.168634 4 C -0.033085 5 C -0.128906 6 C -0.129206 7 H 0.067312 8 H 0.044869 9 H 0.101548 10 H 0.101508 11 H 0.067343 12 H 0.044934 13 H 0.064647 14 H 0.052376 15 H 0.064582 16 H 0.052473 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079609 2 C -0.067679 3 C -0.067126 4 C 0.079192 5 C -0.011883 6 C -0.012152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0027 Z= 0.1265 Tot= 0.5606 N-N= 1.422003071822D+02 E-N=-2.403681872309D+02 KE=-2.140091450650D+01 Exact polarizability: 66.767 0.044 74.360 -8.390 0.047 41.024 Approx polarizability: 55.352 0.040 63.269 -7.298 0.038 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3800 -3.2672 -1.6861 -0.0318 -0.0012 0.0209 Low frequencies --- 2.3108 147.3107 246.6186 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3279297 1.4050040 1.2375597 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 -- -956.3800 147.3106 246.6186 Red. masses -- 6.2252 1.9527 4.8568 Frc consts -- 3.3548 0.0250 0.1740 IR Inten -- 5.6161 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.02 0.23 0.03 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 8 1 -0.27 0.08 -0.16 -0.10 0.12 0.02 0.07 -0.14 0.02 9 1 -0.12 0.05 -0.13 0.01 -0.09 0.11 0.22 -0.04 0.09 10 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 11 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 12 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 15 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 16 1 0.22 -0.06 0.09 0.22 0.23 -0.29 0.20 0.27 -0.02 4 5 6 A A A Frequencies -- 272.3628 389.6142 422.1227 Red. masses -- 2.8224 2.8256 2.0645 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4649 0.0432 2.4956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.02 0.12 3 6 0.17 0.00 0.09 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 6 -0.03 0.03 -0.15 -0.01 -0.24 0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 7 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.08 -0.01 -0.07 8 1 -0.12 -0.12 -0.14 0.02 0.47 -0.02 -0.28 -0.02 -0.12 9 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 -0.01 0.35 10 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 11 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 12 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 16 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 505.9923 629.6276 685.5038 Red. masses -- 3.5563 2.0822 1.0990 Frc consts -- 0.5365 0.4863 0.3043 IR Inten -- 0.8483 0.5529 1.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 6 6 -0.26 -0.03 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 7 1 0.15 -0.01 0.23 0.13 -0.05 -0.31 0.00 0.00 0.05 8 1 0.02 0.18 -0.02 -0.09 -0.48 0.19 0.01 0.03 0.01 9 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 10 1 0.25 0.06 0.25 0.24 0.02 -0.06 -0.03 0.00 0.00 11 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.12 0.29 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.25 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 16 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5152 816.7953 876.3565 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2719 0.3682 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 0.05 0.00 0.04 0.07 -0.02 0.03 0.01 0.00 0.00 3 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 7 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 8 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.03 -0.01 -0.01 9 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 10 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 11 1 -0.35 -0.11 -0.30 0.44 0.12 0.30 -0.01 0.00 -0.02 12 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 0.01 -0.01 -0.02 0.04 0.01 0.03 0.09 0.42 0.26 15 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 16 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 13 14 15 A A A Frequencies -- 916.1944 923.2305 938.4812 Red. masses -- 1.2156 1.1518 1.0718 Frc consts -- 0.6012 0.5784 0.5562 IR Inten -- 2.3103 29.1852 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 9 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 10 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 11 1 0.32 0.04 0.02 0.37 0.05 0.13 0.01 0.01 0.03 12 1 0.34 0.19 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.02 0.22 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.03 -0.14 15 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.3494 992.5090 1046.3929 Red. masses -- 1.4584 1.2844 1.0830 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6408 2.4785 1.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 7 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 8 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 9 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 10 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 11 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.05 -0.16 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.09 -0.15 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.06 0.17 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 16 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5071 1100.5796 1101.1892 Red. masses -- 1.5753 1.2211 1.3424 Frc consts -- 1.0997 0.8715 0.9591 IR Inten -- 0.1045 31.7322 3.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.04 0.00 0.03 0.07 -0.06 0.04 2 6 0.01 -0.06 -0.08 0.01 -0.02 -0.03 -0.02 0.03 0.01 3 6 -0.02 -0.06 0.08 -0.01 0.00 -0.02 0.02 0.04 -0.02 4 6 -0.04 0.09 -0.05 0.07 0.04 0.05 -0.03 -0.05 -0.01 5 6 -0.04 -0.01 -0.01 0.06 0.01 0.03 -0.06 -0.01 -0.02 6 6 0.04 -0.01 0.01 0.02 0.00 0.01 0.09 -0.02 0.03 7 1 0.21 0.11 -0.36 -0.14 0.04 -0.12 -0.45 0.01 -0.03 8 1 -0.36 -0.22 0.02 -0.25 -0.01 -0.06 -0.34 0.19 -0.17 9 1 0.01 -0.21 0.02 0.01 -0.09 0.02 0.01 0.11 -0.03 10 1 -0.01 -0.21 -0.02 0.01 0.00 -0.01 0.00 0.15 0.04 11 1 -0.21 0.11 0.36 -0.37 -0.04 -0.11 0.27 -0.02 -0.05 12 1 0.37 -0.23 -0.02 -0.39 -0.10 -0.14 0.12 0.16 0.10 13 1 0.12 0.04 0.06 -0.38 -0.11 -0.19 0.16 0.06 0.07 14 1 0.20 0.01 0.04 -0.42 -0.11 -0.13 0.17 0.00 0.03 15 1 -0.12 0.04 -0.06 -0.21 0.06 -0.11 -0.36 0.12 -0.18 16 1 -0.19 0.01 -0.04 -0.24 0.09 -0.08 -0.40 0.08 -0.11 22 23 24 A A A Frequencies -- 1170.6404 1208.3229 1268.0143 Red. masses -- 1.4780 1.1966 1.1692 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0808 0.2404 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 8 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.17 0.10 9 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.27 0.56 -0.22 10 1 -0.01 0.00 0.00 0.21 -0.62 -0.16 -0.26 0.56 0.22 11 1 -0.02 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 12 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 13 1 0.13 0.46 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 -0.12 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 16 1 0.02 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6855 1370.8630 1393.0638 Red. masses -- 1.1964 1.2489 1.1026 Frc consts -- 1.2917 1.3828 1.2607 IR Inten -- 0.0217 0.4084 0.7260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 2 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 7 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.02 0.40 8 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 9 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.04 -0.13 0.03 10 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 11 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 12 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 13 1 0.09 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 14 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 15 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 16 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 28 29 30 A A A Frequencies -- 1395.6113 1484.1000 1540.5608 Red. masses -- 1.1157 1.8387 3.7949 Frc consts -- 1.2803 2.3861 5.3065 IR Inten -- 0.2984 0.9725 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 4 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.03 0.01 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 7 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 8 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 9 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 10 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 11 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 12 1 -0.07 0.17 0.04 0.02 -0.42 -0.07 -0.19 -0.02 -0.08 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 16 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7879 1720.4474 3144.6316 Red. masses -- 6.6532 8.8676 1.0978 Frc consts -- 11.1930 15.4646 6.3963 IR Inten -- 3.8886 0.0624 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 0.20 -0.10 -0.15 0.12 0.00 0.01 0.01 2 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 6 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 7 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 8 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 9 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 10 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 11 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 12 1 0.07 0.21 -0.09 -0.12 -0.17 -0.01 -0.05 -0.06 0.16 13 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.24 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 15 1 0.05 -0.03 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.35 16 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 34 35 36 A A A Frequencies -- 3149.2291 3150.6886 3174.1572 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3913 6.3833 6.5807 IR Inten -- 3.0279 0.7818 7.6639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 7 1 0.04 0.31 0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 8 1 -0.16 0.18 0.53 -0.13 0.15 0.45 0.00 0.00 -0.02 9 1 0.14 -0.13 -0.18 0.18 -0.17 -0.24 -0.03 0.03 0.04 10 1 0.14 0.12 -0.18 -0.19 -0.17 0.24 -0.04 -0.04 0.05 11 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 12 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 13 1 0.03 -0.03 -0.04 0.08 -0.08 -0.11 0.28 -0.31 -0.40 14 1 0.00 0.02 -0.03 0.02 0.07 -0.12 0.05 0.22 -0.33 15 1 0.02 0.02 -0.03 -0.08 -0.08 0.11 0.28 0.30 -0.40 16 1 0.00 -0.01 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6163 3183.4795 3187.2086 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4431 6.4835 6.2886 IR Inten -- 12.3928 42.2078 18.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 2 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 7 1 0.03 0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 8 1 -0.08 0.08 0.25 -0.07 0.07 0.22 -0.02 0.03 0.07 9 1 -0.33 0.29 0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 10 1 0.33 0.29 -0.43 -0.35 -0.31 0.45 -0.04 -0.04 0.06 11 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 12 1 0.08 0.08 -0.26 -0.07 -0.07 0.22 -0.02 -0.03 0.06 13 1 0.01 -0.01 -0.01 -0.05 0.05 0.07 0.19 -0.18 -0.28 14 1 0.00 0.02 -0.03 0.01 0.02 -0.04 -0.09 -0.28 0.49 15 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 16 1 0.00 0.01 0.02 0.01 -0.02 -0.05 -0.09 0.28 0.49 40 41 42 A A A Frequencies -- 3195.9010 3197.8737 3198.5541 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3560 6.3323 IR Inten -- 2.0367 4.5217 40.7401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.03 -0.01 5 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 6 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 7 1 0.05 0.47 0.07 0.07 0.62 0.09 0.04 0.34 0.05 8 1 0.07 -0.11 -0.26 0.09 -0.13 -0.30 0.06 -0.08 -0.20 9 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 10 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 11 1 -0.05 0.45 -0.06 0.06 -0.59 0.08 -0.04 0.41 -0.06 12 1 -0.07 -0.10 0.25 0.08 0.12 -0.28 -0.07 -0.10 0.23 13 1 0.14 -0.15 -0.22 0.03 -0.03 -0.04 -0.19 0.18 0.27 14 1 -0.05 -0.17 0.30 0.00 -0.01 0.03 0.06 0.19 -0.35 15 1 -0.14 -0.14 0.21 0.05 0.05 -0.08 0.18 0.18 -0.27 16 1 0.05 -0.16 -0.29 -0.01 0.04 0.08 -0.06 0.19 0.33 ------------------- - 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 -- 412.37191 467.73618 735.37566 X 0.99964 0.00196 -0.02694 Y -0.00196 1.00000 0.00013 Z 0.02694 -0.00008 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18518 0.11778 Rotational constants (GHZ): 4.37649 3.85846 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.4 (Joules/Mol) 88.86889 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.95 354.83 391.87 560.57 607.34 (Kelvin) 728.01 905.89 986.29 1049.61 1175.18 1260.88 1318.20 1328.32 1350.26 1416.26 1428.00 1505.52 1566.12 1583.49 1584.36 1684.29 1738.50 1824.39 1947.65 1972.36 2004.31 2007.97 2135.29 2216.52 2431.22 2475.34 4524.42 4531.03 4533.13 4566.90 4567.56 4580.31 4585.68 4598.18 4601.02 4602.00 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207653D-51 -51.682662 -119.003727 Total V=0 0.287479D+14 13.458606 30.989585 Vib (Bot) 0.526981D-64 -64.278205 -148.006037 Vib (Bot) 1 0.137753D+01 0.139102 0.320293 Vib (Bot) 2 0.792652D+00 -0.100918 -0.232371 Vib (Bot) 3 0.708716D+00 -0.149528 -0.344300 Vib (Bot) 4 0.460919D+00 -0.336375 -0.774532 Vib (Bot) 5 0.415292D+00 -0.381646 -0.878773 Vib (Bot) 6 0.323082D+00 -0.490687 -1.129849 Vib (V=0) 0.729562D+01 0.863062 1.987275 Vib (V=0) 1 0.196547D+01 0.293466 0.675730 Vib (V=0) 2 0.143717D+01 0.157510 0.362679 Vib (V=0) 3 0.136734D+01 0.135877 0.312867 Vib (V=0) 4 0.118003D+01 0.071895 0.165543 Vib (V=0) 5 0.114997D+01 0.060688 0.139740 Vib (V=0) 6 0.109530D+01 0.039533 0.091028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129746 11.811677 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048177 0.000058467 0.000044423 2 6 -0.000042574 -0.000049211 -0.000038847 3 6 -0.000017313 -0.000004007 0.000015274 4 6 0.000034252 0.000030330 -0.000046507 5 6 -0.000010962 -0.000010473 0.000027066 6 6 -0.000004715 -0.000026975 -0.000016004 7 1 0.000002850 0.000007448 0.000011332 8 1 -0.000001206 -0.000000822 0.000015293 9 1 -0.000007559 0.000001175 -0.000002525 10 1 0.000004694 -0.000002100 0.000001358 11 1 -0.000007915 0.000001935 -0.000000538 12 1 0.000000909 -0.000002988 0.000000599 13 1 0.000001708 0.000007585 0.000000152 14 1 0.000004159 0.000001738 -0.000001180 15 1 -0.000005905 -0.000000478 -0.000001169 16 1 0.000001400 -0.000011624 -0.000008726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058467 RMS 0.000020996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073424 RMS 0.000008956 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 --- -0.07261 0.00141 0.00827 0.00831 0.00965 Eigenvalues --- 0.01020 0.01115 0.01432 0.01911 0.02009 Eigenvalues --- 0.02124 0.02291 0.02420 0.02533 0.03479 Eigenvalues --- 0.03511 0.04022 0.04045 0.04130 0.04409 Eigenvalues --- 0.04672 0.04720 0.05451 0.05900 0.09032 Eigenvalues --- 0.11481 0.11557 0.14653 0.25783 0.26216 Eigenvalues --- 0.31957 0.32092 0.35198 0.35682 0.35796 Eigenvalues --- 0.36151 0.36215 0.36524 0.44087 0.57400 Eigenvalues --- 0.59010 0.71249 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R13 D5 1 -0.48246 -0.48169 -0.21950 -0.21918 -0.15952 D26 D48 D50 D6 D30 1 0.15930 -0.15730 0.15695 -0.15285 0.15256 Angle between quadratic step and forces= 73.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069771 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 0.00007 0.00000 0.00004 0.00004 2.61134 R2 4.00356 0.00001 0.00000 0.00127 0.00127 4.00483 R3 2.07662 0.00001 0.00000 -0.00002 -0.00002 2.07659 R4 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R5 4.53794 0.00001 0.00000 0.00145 0.00145 4.53940 R6 2.64084 -0.00001 0.00000 0.00001 0.00001 2.64085 R7 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R8 2.61132 -0.00001 0.00000 0.00002 0.00002 2.61134 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R10 4.00584 -0.00002 0.00000 -0.00101 -0.00101 4.00483 R11 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R12 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R13 4.54038 -0.00001 0.00000 -0.00098 -0.00098 4.53940 R14 2.61338 -0.00001 0.00000 -0.00005 -0.00005 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R17 2.07915 0.00000 0.00000 -0.00004 -0.00004 2.07911 R18 2.07804 -0.00001 0.00000 -0.00003 -0.00003 2.07801 R19 5.74768 0.00001 0.00000 0.00122 0.00122 5.74891 R20 5.74974 -0.00001 0.00000 -0.00083 -0.00083 5.74891 A1 1.73444 -0.00001 0.00000 -0.00065 -0.00065 1.73379 A2 2.09422 0.00001 0.00000 0.00016 0.00016 2.09438 A3 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A4 1.56675 -0.00001 0.00000 -0.00112 -0.00112 1.56563 A5 1.77366 0.00001 0.00000 0.00026 0.00026 1.77392 A6 1.55116 0.00000 0.00000 -0.00009 -0.00009 1.55107 A7 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A8 1.47795 0.00001 0.00000 0.00086 0.00086 1.47880 A9 2.11504 -0.00001 0.00000 0.00003 0.00003 2.11507 A10 2.08819 0.00001 0.00000 0.00002 0.00002 2.08820 A11 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A12 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A13 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A14 2.08823 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A15 1.73319 0.00001 0.00000 0.00060 0.00060 1.73379 A16 2.09453 -0.00001 0.00000 -0.00015 -0.00015 2.09438 A17 2.11619 0.00000 0.00000 -0.00004 -0.00004 2.11615 A18 1.56456 0.00001 0.00000 0.00107 0.00107 1.56563 A19 1.77400 0.00000 0.00000 -0.00008 -0.00008 1.77392 A20 1.55099 0.00000 0.00000 0.00008 0.00008 1.55107 A21 2.00270 0.00000 0.00000 -0.00005 -0.00005 2.00265 A22 1.47942 0.00000 0.00000 -0.00061 -0.00061 1.47880 A23 1.91889 0.00000 0.00000 -0.00004 -0.00004 1.91884 A24 1.57335 0.00000 0.00000 0.00053 0.00053 1.57387 A25 1.58583 0.00000 0.00000 -0.00005 -0.00005 1.58578 A26 2.09436 0.00000 0.00000 -0.00012 -0.00012 2.09424 A27 2.09460 0.00000 0.00000 -0.00005 -0.00005 2.09455 A28 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A29 1.91879 0.00001 0.00000 0.00005 0.00005 1.91884 A30 1.57461 -0.00001 0.00000 -0.00073 -0.00073 1.57387 A31 1.58560 0.00000 0.00000 0.00018 0.00018 1.58578 A32 2.09409 0.00000 0.00000 0.00015 0.00015 2.09424 A33 2.09460 0.00000 0.00000 -0.00004 -0.00004 2.09455 A34 2.01189 0.00000 0.00000 0.00011 0.00011 2.01199 A35 1.08045 0.00000 0.00000 -0.00007 -0.00007 1.08038 A36 0.75919 -0.00001 0.00000 0.00004 0.00004 0.75922 A37 1.08039 0.00000 0.00000 -0.00001 -0.00001 1.08038 A38 0.75934 0.00000 0.00000 -0.00011 -0.00011 0.75922 D1 1.04301 0.00000 0.00000 0.00007 0.00007 1.04308 D2 -1.91930 0.00000 0.00000 -0.00010 -0.00010 -1.91940 D3 2.95125 0.00000 0.00000 0.00001 0.00001 2.95125 D4 -0.01107 0.00000 0.00000 -0.00016 -0.00016 -0.01123 D5 -0.60476 0.00000 0.00000 0.00057 0.00057 -0.60419 D6 2.71611 0.00000 0.00000 0.00040 0.00040 2.71651 D7 1.49005 -0.00001 0.00000 -0.00032 -0.00032 1.48973 D8 -1.47226 -0.00001 0.00000 -0.00049 -0.00049 -1.47275 D9 -0.90331 0.00000 0.00000 -0.00144 -0.00144 -0.90475 D10 -3.03623 0.00000 0.00000 -0.00130 -0.00130 -3.03753 D11 1.23495 0.00000 0.00000 -0.00140 -0.00140 1.23356 D12 -3.05789 0.00000 0.00000 -0.00147 -0.00147 -3.05936 D13 1.09237 0.00000 0.00000 -0.00133 -0.00133 1.09105 D14 -0.91963 -0.00001 0.00000 -0.00142 -0.00142 -0.92105 D15 1.21735 0.00000 0.00000 -0.00147 -0.00147 1.21588 D16 -0.91557 0.00000 0.00000 -0.00133 -0.00133 -0.91690 D17 -2.92757 0.00000 0.00000 -0.00142 -0.00142 -2.92900 D18 -1.94300 0.00001 0.00000 -0.00096 -0.00096 -1.94396 D19 2.24302 0.00000 0.00000 -0.00120 -0.00120 2.24183 D20 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D21 -2.96459 0.00000 0.00000 -0.00007 -0.00007 -2.96467 D22 2.96473 -0.00001 0.00000 -0.00006 -0.00006 2.96467 D23 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D24 -1.04313 0.00000 0.00000 0.00004 0.00004 -1.04308 D25 -2.95105 0.00000 0.00000 -0.00021 -0.00021 -2.95125 D26 0.60368 0.00001 0.00000 0.00051 0.00051 0.60419 D27 -1.48945 0.00000 0.00000 -0.00029 -0.00029 -1.48973 D28 1.91952 0.00000 0.00000 -0.00012 -0.00012 1.91940 D29 0.01160 -0.00001 0.00000 -0.00037 -0.00037 0.01123 D30 -2.71686 0.00000 0.00000 0.00035 0.00035 -2.71651 D31 1.47320 0.00000 0.00000 -0.00045 -0.00045 1.47275 D32 0.90617 0.00000 0.00000 -0.00142 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 12:42:29 2013.