Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- boatTS 321G ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99807 0.22515 0.13518 C 1.88112 -0.44553 -0.14922 C 0.5594 0.17858 -0.50435 C -0.5594 -0.17858 0.50435 C -1.88112 0.44553 0.14922 C -2.99807 -0.22515 -0.13518 H 3.9234 -0.28381 0.39201 H 1.89649 -1.5368 -0.11672 H -1.89649 1.5368 0.11672 H -3.03127 -1.31301 -0.11767 H -3.9234 0.28381 -0.39201 H 3.03127 1.31301 0.11767 H 0.2436 -0.16068 -1.50163 H 0.6682 1.26958 -0.56282 H -0.6682 -1.26958 0.56282 H -0.2436 0.16068 1.50163 ----------- boatTS 321G ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5594 -0.17858 0.50435 C -1.88112 0.44553 0.14922 C -2.99807 -0.22515 -0.13518 C 2.99807 0.22515 0.13518 C 1.88112 -0.44553 -0.14922 C 0.5594 0.17858 -0.50435 H -0.2436 0.16068 1.50163 H -1.89649 1.5368 0.11672 H 1.89649 -1.5368 -0.11672 H 0.6682 1.26958 -0.56282 H 0.2436 -0.16068 -1.50163 H -0.6682 -1.26958 0.56282 H -3.9234 0.28381 -0.39201 H -3.03127 -1.31301 -0.11767 H 3.03127 1.31301 0.11767 H 3.9234 -0.28381 0.39201 Iteration 1 RMS(Cart)= 0.14462707 RMS(Int)= 1.09124652 Iteration 2 RMS(Cart)= 0.13076705 RMS(Int)= 1.04922644 Iteration 3 RMS(Cart)= 0.11065055 RMS(Int)= 1.01583631 Iteration 4 RMS(Cart)= 0.09193614 RMS(Int)= 0.99103099 Iteration 5 RMS(Cart)= 0.07289841 RMS(Int)= 0.97194017 Iteration 6 RMS(Cart)= 0.06518217 RMS(Int)= 0.95692069 Iteration 7 RMS(Cart)= 0.05933078 RMS(Int)= 0.94535145 Iteration 8 RMS(Cart)= 0.05456974 RMS(Int)= 0.93620403 Iteration 9 RMS(Cart)= 0.05167093 RMS(Int)= 0.92895572 Iteration 10 RMS(Cart)= 0.04901141 RMS(Int)= 0.92278135 Iteration 11 RMS(Cart)= 0.05565833 RMS(Int)= 0.90210198 Iteration 12 RMS(Cart)= 0.04469655 RMS(Int)= 0.89015673 Iteration 13 RMS(Cart)= 0.04931112 RMS(Int)= 0.86136505 Iteration 14 RMS(Cart)= 0.04500693 RMS(Int)= 0.84345000 Iteration 15 RMS(Cart)= 0.04209958 RMS(Int)= 0.83214091 Iteration 16 RMS(Cart)= 0.03962851 RMS(Int)= 0.82465287 Iteration 17 RMS(Cart)= 0.02454083 RMS(Int)= 0.81955383 Iteration 18 RMS(Cart)= 0.00809504 RMS(Int)= 0.81588165 Iteration 19 RMS(Cart)= 0.00521008 RMS(Int)= 0.81302038 Iteration 20 RMS(Cart)= 0.00389762 RMS(Int)= 0.81073504 Iteration 21 RMS(Cart)= 0.00308524 RMS(Int)= 0.80888908 Iteration 22 RMS(Cart)= 0.00249167 RMS(Int)= 0.80739038 Iteration 23 RMS(Cart)= 0.00202680 RMS(Int)= 0.80617071 Iteration 24 RMS(Cart)= 0.00165297 RMS(Int)= 0.80517694 Iteration 25 RMS(Cart)= 0.00134934 RMS(Int)= 0.80436672 Iteration 26 RMS(Cart)= 0.00110182 RMS(Int)= 0.80370592 Iteration 27 RMS(Cart)= 0.00089977 RMS(Int)= 0.80316686 Iteration 28 RMS(Cart)= 0.00073475 RMS(Int)= 0.80272703 Iteration 29 RMS(Cart)= 0.00059998 RMS(Int)= 0.80236814 Iteration 30 RMS(Cart)= 0.00048991 RMS(Int)= 0.80207526 Iteration 31 RMS(Cart)= 0.00040001 RMS(Int)= 0.80183623 Iteration 32 RMS(Cart)= 0.00032660 RMS(Int)= 0.80164114 Iteration 33 RMS(Cart)= 0.00026665 RMS(Int)= 0.80148192 Iteration 34 RMS(Cart)= 0.00021770 RMS(Int)= 0.80135195 Iteration 35 RMS(Cart)= 0.00017774 RMS(Int)= 0.80124587 Iteration 36 RMS(Cart)= 0.00014511 RMS(Int)= 0.80115927 Iteration 37 RMS(Cart)= 0.00011846 RMS(Int)= 0.80108859 Iteration 38 RMS(Cart)= 0.00009671 RMS(Int)= 0.80103089 Iteration 39 RMS(Cart)= 0.00007895 RMS(Int)= 0.80098379 Iteration 40 RMS(Cart)= 0.00006446 RMS(Int)= 0.80094534 Iteration 41 RMS(Cart)= 0.00005262 RMS(Int)= 0.80091395 Iteration 42 RMS(Cart)= 0.00004296 RMS(Int)= 0.80088833 Iteration 43 RMS(Cart)= 0.00003507 RMS(Int)= 0.80086742 Iteration 44 RMS(Cart)= 0.00002863 RMS(Int)= 0.80085034 Iteration 45 RMS(Cart)= 0.00002337 RMS(Int)= 0.80083641 Iteration 46 RMS(Cart)= 0.00001908 RMS(Int)= 0.80082503 Iteration 47 RMS(Cart)= 0.00001557 RMS(Int)= 0.80081574 Iteration 48 RMS(Cart)= 0.00001271 RMS(Int)= 0.80080816 Iteration 49 RMS(Cart)= 0.00001038 RMS(Int)= 0.80080197 Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80079692 Iteration 51 RMS(Cart)= 0.00000692 RMS(Int)= 0.80079279 Iteration 52 RMS(Cart)= 0.00000565 RMS(Int)= 0.80078942 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80078667 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80078443 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80078260 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80078110 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80077988 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077888 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80077807 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80077741 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077686 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077642 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077606 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80077577 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077553 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077533 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077517 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077504 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077493 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077484 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7283 0.1613 0.2083 1.2915 2 11.3745 7.1140 -4.2244 -4.2605 1.0085 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7283 -0.1613 -0.1143 0.7085 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1140 4.2244 4.1884 0.9915 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7283 -0.1613 -0.1143 0.7085 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7283 0.1613 0.2083 1.2915 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4915 0.9627 0.7375 0.4712 0.6389 18 2.1270 1.9072 -0.1055 -0.2199 2.0842 19 2.1232 2.2734 -0.1039 0.1502 -1.4449 20 2.5387 2.1735 -0.3252 -0.3652 1.1229 21 1.6754 1.6315 0.1188 -0.0439 -0.3695 22 2.0329 2.1026 -0.0857 0.0697 -0.8135 23 2.1867 2.2110 0.0000 0.0243 24 2.0766 1.9860 -0.0284 -0.0906 3.1902 25 2.0198 1.9860 0.0284 -0.0338 -1.1902 26 1.9665 0.9627 -0.7375 -1.0038 1.3611 27 1.9160 1.9072 0.1055 -0.0089 -0.0842 28 1.9154 2.2734 0.1039 0.3580 3.4449 29 1.8883 2.1735 0.3252 0.2852 0.8771 30 1.9130 1.6315 -0.1188 -0.2815 2.3695 31 1.8616 2.1026 0.0857 0.2411 2.8135 32 1.9665 0.9627 -0.7375 -1.0038 1.3611 33 1.9130 1.6315 -0.1188 -0.2815 2.3695 34 1.8883 2.1735 0.3252 0.2852 0.8771 35 1.9154 2.2734 0.1039 0.3580 3.4449 36 1.9160 1.9072 0.1055 -0.0089 -0.0842 37 1.8616 2.1026 0.0857 0.2411 2.8135 38 2.1867 2.2110 0.0000 0.0243 39 2.0198 1.9860 0.0284 -0.0338 -1.1902 40 2.0766 1.9860 -0.0284 -0.0906 3.1902 41 0.4915 0.9627 0.7375 0.4712 0.6389 42 1.6754 1.6315 0.1188 -0.0439 -0.3695 43 2.5387 2.1735 -0.3252 -0.3652 1.1229 44 2.1232 2.2734 -0.1039 0.1502 -1.4449 45 2.1270 1.9072 -0.1055 -0.2199 2.0842 46 2.0329 2.1026 -0.0857 0.0697 -0.8135 47 0.4576 1.0759 0.8056 0.6183 0.7676 48 -2.6697 -1.5668 0.8054 1.1029 1.3695 49 3.1340 -3.1263 -2.6214 -6.2603 2.3882 50 0.0067 0.5142 0.5200 0.5075 0.9759 51 -0.0125 0.0201 -0.0278 0.0326 -1.1703 52 -3.1397 -2.6226 3.1136 0.5172 0.1661 53 3.1416 3.1416 0.0000 0.0000 54 0.3981 0.7280 0.3027 0.3299 1.0901 55 -2.4048 -1.5616 0.6924 0.8432 1.2178 56 2.4048 1.5616 -0.6924 -0.8432 1.2178 57 -0.3387 -0.8519 -0.3897 -0.5132 1.3170 58 3.1416 3.1416 0.0000 0.0000 59 -0.3981 -0.7280 -0.3027 -0.3299 1.0901 60 3.1416 3.1416 0.0000 0.0000 61 0.3387 0.8519 0.3897 0.5132 1.3170 62 -2.0687 -1.0759 0.8056 0.9928 1.2324 63 2.1088 3.1263 -2.6214 1.0176 -0.3882 64 0.0681 -0.0201 -0.0278 -0.0882 3.1703 65 1.0590 1.5668 0.8054 0.5078 0.6305 66 -1.0467 -0.5142 0.5200 0.5325 1.0241 67 -3.0874 2.6226 3.1136 5.7100 1.8339 68 3.1416 3.1416 0.0000 0.0000 69 -1.0034 -0.7280 0.3027 0.2754 0.9099 70 1.0200 1.5616 0.6924 0.5416 0.7822 71 -1.0200 -1.5616 -0.6924 -0.5416 0.7822 72 1.1181 0.8519 -0.3897 -0.2662 0.6830 73 3.1416 3.1416 0.0000 0.0000 74 1.0034 0.7280 -0.3027 -0.2754 0.9099 75 3.1416 3.1416 0.0000 0.0000 76 -1.1181 -0.8519 0.3897 0.2662 0.6830 77 2.0687 1.0759 -0.8056 -0.9928 1.2324 78 -1.0590 -1.5668 -0.8054 -0.5078 0.6305 79 -0.0681 0.0201 0.0278 0.0882 3.1703 80 3.0874 -2.6226 -3.1136 -5.7100 1.8339 81 -2.1088 -3.1263 2.6214 -1.0176 -0.3882 82 1.0467 0.5142 -0.5200 -0.5325 1.0241 83 -0.4576 -1.0759 -0.8056 -0.6183 0.7676 84 0.0125 -0.0201 0.0278 -0.0326 -1.1703 85 -3.1340 3.1263 2.6214 6.2603 2.3882 86 2.6697 1.5668 -0.8054 -1.1029 1.3695 87 3.1397 2.6226 -3.1136 -0.5172 0.1661 88 -0.0067 -0.5142 -0.5200 -0.5075 0.9759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7645 6.0191 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7645 1.5481 6.0191 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.1581 28.1631 112.672 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2727 121.8701 109.7814 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2555 121.6516 109.7419 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5334 145.459 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4792 95.9939 109.6058 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4713 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6815 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7904 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7904 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1581 112.672 28.1631 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2727 109.7814 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2555 109.7419 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5334 108.1899 145.459 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4792 109.6058 95.9939 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4713 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1581 112.672 28.1631 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4792 109.6058 95.9939 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5334 108.1899 145.459 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2555 109.7419 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2727 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4713 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6815 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7904 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7904 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1581 28.1631 112.672 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4792 95.9939 109.6058 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5334 145.459 108.1899 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2555 121.6516 109.7419 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2727 121.8701 109.7814 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4713 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6449 26.2177 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7683 -152.962 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.1251 179.564 -120.8236 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4617 0.3843 59.9729 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1514 -0.714 -3.9021 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2618 -179.8938 176.8944 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7141 22.81 57.4933 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.4751 -137.7855 -58.4441 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.4751 137.7855 58.4441 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.8108 -19.4045 -64.0626 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.7141 -22.81 -57.4933 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.8108 19.4045 64.0626 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6449 -118.5281 -26.2177 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.1251 120.8236 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1514 3.9021 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7683 60.6754 152.962 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4617 -59.9729 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.2618 -176.8944 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.7141 -57.4933 -22.81 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.4751 58.4441 137.7855 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.4751 -58.4441 -137.7855 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.8108 64.0626 19.4045 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7141 57.4933 22.81 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.8108 -64.0626 -19.4045 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6449 118.5281 26.2177 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7683 -60.6754 -152.962 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1514 -3.9021 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2618 176.8944 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.1251 -120.8236 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4617 59.9729 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6449 -26.2177 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1514 0.714 3.9021 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.1251 -179.564 120.8236 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7683 152.962 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2618 179.8938 -176.8944 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4617 -0.3843 -59.9729 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845379 0.222946 0.296355 2 6 0 1.266287 -0.389296 -0.875892 3 6 0 0.380521 0.237798 -1.828007 4 6 0 -0.380521 -0.237798 1.828007 5 6 0 -1.266287 0.389296 0.875892 6 6 0 -1.845379 -0.222946 -0.296355 7 1 0 2.483667 -0.504277 0.805278 8 1 0 1.121715 -1.467618 -0.783741 9 1 0 -1.121715 1.467618 0.783741 10 1 0 -1.726594 -1.232929 -0.697592 11 1 0 -2.483667 0.504277 -0.805278 12 1 0 1.726594 1.232929 0.697592 13 1 0 0.127022 -0.480383 -2.612368 14 1 0 -0.030125 1.250741 -1.850032 15 1 0 0.030125 -1.250741 1.850031 16 1 0 -0.127022 0.480383 2.612368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443728 0.000000 3 C 2.580492 1.443728 0.000000 4 C 2.740962 3.169542 3.764547 0.000000 5 C 3.169542 3.176300 3.169542 1.443728 0.000000 6 C 3.764547 3.169542 2.740962 2.580492 1.443728 7 H 1.093283 2.078838 3.450810 3.052958 3.855594 8 H 2.132675 1.091866 2.132675 3.254289 3.450371 9 H 3.254289 3.450371 3.254289 2.132675 1.091866 10 H 3.983277 3.114618 2.807278 3.029992 2.306371 11 H 4.475866 3.855594 3.052958 3.450810 2.078838 12 H 1.093237 2.306371 3.029992 2.807278 3.114618 13 H 3.450810 2.078838 1.093283 4.475866 3.855594 14 H 3.029992 2.306371 1.093237 3.983277 3.114618 15 H 2.807278 3.114618 3.983277 1.093237 2.306371 16 H 3.052958 3.855594 4.475866 1.093283 2.078838 6 7 8 9 10 6 C 0.000000 7 H 4.475866 0.000000 8 H 3.254289 2.303893 0.000000 9 H 2.132675 4.109453 4.013176 0.000000 10 H 1.093237 4.529442 2.859259 3.138978 0.000000 11 H 1.093283 5.318409 4.109454 2.303893 1.898063 12 H 3.983277 1.898063 3.138978 2.859259 4.466711 13 H 3.052958 4.151464 2.303893 4.109454 2.769221 14 H 2.807278 4.055848 3.138978 2.859259 3.220985 15 H 3.029992 2.769221 2.859259 3.138978 3.094635 16 H 3.450810 3.324278 4.109453 2.303893 4.055848 11 12 13 14 15 11 H 0.000000 12 H 4.529442 0.000000 13 H 3.324278 4.055848 0.000000 14 H 2.769221 3.094635 1.898063 0.000000 15 H 4.055848 3.220985 4.529442 4.466711 0.000000 16 H 4.151464 2.769221 5.318409 4.529442 1.898063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304192 1.336295 -1.290246 2 6 0 -0.304192 1.558746 0.000000 3 6 0 0.304192 1.336295 1.290246 4 6 0 -0.304192 -1.336295 -1.290246 5 6 0 0.304192 -1.558746 0.000000 6 6 0 -0.304192 -1.336295 1.290246 7 1 0 -0.404446 1.612181 -2.075732 8 1 0 -1.390312 1.446869 0.000000 9 1 0 1.390312 -1.446869 0.000000 10 1 0 -1.296274 -0.955698 1.547317 11 1 0 0.404446 -1.612181 2.075732 12 1 0 1.296274 0.955698 -1.547317 13 1 0 -0.404446 1.612181 2.075732 14 1 0 1.296274 0.955698 1.547317 15 1 0 -1.296274 -0.955698 -1.547317 16 1 0 0.404446 -1.612181 -2.075732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0549205 2.8014855 1.8744102 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4528396621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.501048603 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18282 Alpha occ. eigenvalues -- -11.18251 -1.04917 -1.02593 -0.91543 -0.88797 Alpha occ. eigenvalues -- -0.74683 -0.74424 -0.62368 -0.62241 -0.61097 Alpha occ. eigenvalues -- -0.59909 -0.52413 -0.51081 -0.50665 -0.49941 Alpha occ. eigenvalues -- -0.41991 -0.32871 -0.23081 Alpha virt. eigenvalues -- 0.05434 0.17447 0.22118 0.25885 0.28476 Alpha virt. eigenvalues -- 0.28680 0.32511 0.33581 0.34735 0.35258 Alpha virt. eigenvalues -- 0.38467 0.38744 0.43318 0.49079 0.49358 Alpha virt. eigenvalues -- 0.55617 0.56696 0.86293 0.86544 0.93876 Alpha virt. eigenvalues -- 0.94053 0.97886 0.99890 1.00741 1.01283 Alpha virt. eigenvalues -- 1.04915 1.05351 1.09984 1.10233 1.16316 Alpha virt. eigenvalues -- 1.18915 1.24096 1.28031 1.28889 1.32186 Alpha virt. eigenvalues -- 1.32661 1.32893 1.36155 1.36189 1.40547 Alpha virt. eigenvalues -- 1.41061 1.53708 1.53888 1.54498 1.56337 Alpha virt. eigenvalues -- 1.64329 1.78539 1.89043 1.99075 2.20284 Alpha virt. eigenvalues -- 2.22401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290230 0.434452 -0.071513 0.067720 -0.009183 -0.007098 2 C 0.434452 5.185609 0.434452 -0.009183 -0.018879 -0.009183 3 C -0.071513 0.434452 5.290230 -0.007098 -0.009183 0.067720 4 C 0.067720 -0.009183 -0.007098 5.290230 0.434452 -0.071513 5 C -0.009183 -0.018879 -0.009183 0.434452 5.185609 0.434452 6 C -0.007098 -0.009183 0.067720 -0.071513 0.434452 5.290230 7 H 0.384652 -0.063865 0.002800 -0.000296 0.000042 -0.000003 8 H -0.048766 0.402495 -0.048766 0.000444 0.000318 0.000444 9 H 0.000444 0.000318 0.000444 -0.048766 0.402495 -0.048766 10 H 0.000023 0.000366 -0.000134 0.000023 -0.028298 0.381218 11 H -0.000003 0.000042 -0.000296 0.002800 -0.063865 0.384652 12 H 0.381218 -0.028298 0.000023 -0.000134 0.000366 0.000023 13 H 0.002800 -0.063865 0.384652 -0.000003 0.000042 -0.000296 14 H 0.000023 -0.028298 0.381218 0.000023 0.000366 -0.000134 15 H -0.000134 0.000366 0.000023 0.381218 -0.028298 0.000023 16 H -0.000296 0.000042 -0.000003 0.384652 -0.063865 0.002800 7 8 9 10 11 12 1 C 0.384652 -0.048766 0.000444 0.000023 -0.000003 0.381218 2 C -0.063865 0.402495 0.000318 0.000366 0.000042 -0.028298 3 C 0.002800 -0.048766 0.000444 -0.000134 -0.000296 0.000023 4 C -0.000296 0.000444 -0.048766 0.000023 0.002800 -0.000134 5 C 0.000042 0.000318 0.402495 -0.028298 -0.063865 0.000366 6 C -0.000003 0.000444 -0.048766 0.381218 0.384652 0.000023 7 H 0.490554 -0.002349 -0.000003 -0.000001 0.000000 -0.019761 8 H -0.002349 0.478111 0.000014 0.000297 -0.000003 0.001642 9 H -0.000003 0.000014 0.478111 0.001642 -0.002349 0.000297 10 H -0.000001 0.000297 0.001642 0.437415 -0.019761 0.000002 11 H 0.000000 -0.000003 -0.002349 -0.019761 0.490554 -0.000001 12 H -0.019761 0.001642 0.000297 0.000002 -0.000001 0.437415 13 H -0.000088 -0.002349 -0.000003 0.000168 -0.000017 -0.000011 14 H -0.000011 0.001642 0.000297 0.000025 0.000168 0.000613 15 H 0.000168 0.000297 0.001642 0.000613 -0.000011 0.000025 16 H -0.000017 -0.000003 -0.002349 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002800 0.000023 -0.000134 -0.000296 2 C -0.063865 -0.028298 0.000366 0.000042 3 C 0.384652 0.381218 0.000023 -0.000003 4 C -0.000003 0.000023 0.381218 0.384652 5 C 0.000042 0.000366 -0.028298 -0.063865 6 C -0.000296 -0.000134 0.000023 0.002800 7 H -0.000088 -0.000011 0.000168 -0.000017 8 H -0.002349 0.001642 0.000297 -0.000003 9 H -0.000003 0.000297 0.001642 -0.002349 10 H 0.000168 0.000025 0.000613 -0.000011 11 H -0.000017 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000613 0.000025 0.000168 13 H 0.490554 -0.019761 -0.000001 0.000000 14 H -0.019761 0.437415 0.000002 -0.000001 15 H -0.000001 0.000002 0.437415 -0.019761 16 H 0.000000 -0.000001 -0.019761 0.490554 Mulliken charges: 1 1 C -0.424568 2 C -0.236574 3 C -0.424568 4 C -0.424568 5 C -0.236574 6 C -0.424568 7 H 0.208178 8 H 0.216529 9 H 0.216529 10 H 0.226413 11 H 0.208178 12 H 0.226413 13 H 0.208178 14 H 0.226413 15 H 0.226413 16 H 0.208178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010023 2 C -0.020045 3 C 0.010023 4 C 0.010023 5 C -0.020045 6 C 0.010023 Electronic spatial extent (au): = 701.4397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6534 YY= -47.3786 ZZ= -36.2595 XY= -2.3680 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1104 YY= -7.6148 ZZ= 3.5043 XY= -2.3680 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7357 YYYY= -594.7551 ZZZZ= -360.4847 XXXY= -9.7006 XXXZ= 0.0000 YYYX= -20.3638 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1984 XXZZ= -69.5294 YYZZ= -145.3777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.1031 N-N= 2.114528396621D+02 E-N=-9.599792026249D+02 KE= 2.300116037814D+02 Symmetry AG KE= 7.457618628435D+01 Symmetry BG KE= 3.922165701228D+01 Symmetry AU KE= 4.094733994053D+01 Symmetry BU KE= 7.526642054427D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037343525 -0.048406431 -0.016443152 2 6 -0.037619581 0.069660627 0.026427680 3 6 0.001776251 -0.048803066 0.040289011 4 6 -0.001776251 0.048803066 -0.040289011 5 6 0.037619581 -0.069660627 -0.026427680 6 6 0.037343525 0.048406431 0.016443152 7 1 -0.005294957 0.019702629 0.007456062 8 1 0.024461203 0.007387630 -0.016815622 9 1 -0.024461203 -0.007387630 0.016815622 10 1 -0.010648388 0.011573147 0.021333760 11 1 0.005294957 -0.019702629 -0.007456062 12 1 0.010648388 -0.011573147 -0.021333760 13 1 -0.008722472 0.019737381 0.002485423 14 1 0.023649576 -0.011704966 -0.002479216 15 1 -0.023649576 0.011704966 0.002479216 16 1 0.008722472 -0.019737381 -0.002485423 ------------------------------------------------------------------- Cartesian Forces: Max 0.069660627 RMS 0.027588271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034877993 RMS 0.012503992 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00421 0.00949 0.00990 0.01633 0.01639 Eigenvalues --- 0.01700 0.02132 0.02234 0.02253 0.02317 Eigenvalues --- 0.02907 0.02928 0.03133 0.03525 0.06131 Eigenvalues --- 0.06811 0.10379 0.10507 0.10689 0.11402 Eigenvalues --- 0.11958 0.12651 0.13627 0.13743 0.14574 Eigenvalues --- 0.14609 0.17675 0.21756 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.36013 0.37412 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D25 D10 1 0.22763 0.22763 0.22334 0.22334 0.22334 D9 D22 D7 D30 D11 1 0.22334 0.21904 0.21904 0.21882 0.21882 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03812 -0.03812 0.00000 0.01700 2 R2 -0.65942 0.65942 0.00000 0.00949 3 R3 0.00178 -0.00178 -0.01487 0.00990 4 R4 0.00131 -0.00131 -0.01522 0.01633 5 R5 -0.03812 0.03812 0.00000 0.01639 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65942 -0.65942 -0.00673 0.02132 8 R8 -0.00178 0.00178 0.00000 0.02234 9 R9 -0.00131 0.00131 0.00000 0.02253 10 R10 -0.03812 0.03812 0.00000 0.02317 11 R11 -0.00131 0.00131 0.00179 0.02907 12 R12 -0.00178 0.00178 0.00000 0.02928 13 R13 0.03812 -0.03812 0.00000 0.03133 14 R14 0.00000 0.00000 0.00000 0.03525 15 R15 0.00131 -0.00131 0.02557 0.06131 16 R16 0.00178 -0.00178 0.00000 0.06811 17 A1 0.07939 -0.07939 0.00000 0.10379 18 A2 0.00901 -0.00901 0.00000 0.10507 19 A3 0.00662 -0.00662 0.01667 0.10689 20 A4 -0.01330 0.01330 0.00000 0.11402 21 A5 -0.01052 0.01052 0.00000 0.11958 22 A6 -0.01539 0.01539 0.00000 0.12651 23 A7 0.00000 0.00000 -0.00729 0.13627 24 A8 0.01356 -0.01356 0.00000 0.13743 25 A9 -0.01356 0.01356 0.00000 0.14574 26 A10 -0.07939 0.07939 0.00000 0.14609 27 A11 -0.00901 0.00901 0.00000 0.17675 28 A12 -0.00662 0.00662 0.00860 0.21756 29 A13 0.01330 -0.01330 0.00000 0.34435 30 A14 0.01052 -0.01052 -0.00789 0.34436 31 A15 0.01539 -0.01539 -0.00368 0.34436 32 A16 -0.07939 0.07939 -0.00929 0.34436 33 A17 0.01052 -0.01052 0.00000 0.34441 34 A18 0.01330 -0.01330 -0.00036 0.34441 35 A19 -0.00662 0.00662 -0.00363 0.34441 36 A20 -0.00901 0.00901 -0.01934 0.34441 37 A21 0.01539 -0.01539 -0.00845 0.34598 38 A22 0.00000 0.00000 -0.00035 0.34598 39 A23 -0.01356 0.01356 -0.03548 0.36013 40 A24 0.01356 -0.01356 0.00000 0.37412 41 A25 0.07939 -0.07939 0.00000 0.39079 42 A26 -0.01052 0.01052 0.00000 0.39079 43 A27 -0.01330 0.01330 0.000001000.00000 44 A28 0.00662 -0.00662 0.000001000.00000 45 A29 0.00901 -0.00901 0.000001000.00000 46 A30 -0.01539 0.01539 0.000001000.00000 47 D1 0.06935 -0.06935 0.000001000.00000 48 D2 0.07261 -0.07261 0.000001000.00000 49 D3 0.04861 -0.04861 0.000001000.00000 50 D4 0.05187 -0.05187 0.000001000.00000 51 D5 -0.01142 0.01142 0.000001000.00000 52 D6 -0.00816 0.00816 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03518 -0.03518 0.000001000.00000 55 D9 0.07589 -0.07589 0.000001000.00000 56 D10 -0.07589 0.07589 0.000001000.00000 57 D11 -0.04071 0.04071 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03518 0.03518 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04071 -0.04071 0.000001000.00000 62 D16 0.06935 -0.06935 0.000001000.00000 63 D17 0.04861 -0.04861 0.000001000.00000 64 D18 -0.01142 0.01142 0.000001000.00000 65 D19 0.07261 -0.07261 0.000001000.00000 66 D20 0.05187 -0.05187 0.000001000.00000 67 D21 -0.00816 0.00816 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03518 -0.03518 0.000001000.00000 70 D24 0.07589 -0.07589 0.000001000.00000 71 D25 -0.07589 0.07589 0.000001000.00000 72 D26 -0.04071 0.04071 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03518 0.03518 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04071 -0.04071 0.000001000.00000 77 D31 -0.06935 0.06935 0.000001000.00000 78 D32 -0.07261 0.07261 0.000001000.00000 79 D33 0.01142 -0.01142 0.000001000.00000 80 D34 0.00816 -0.00816 0.000001000.00000 81 D35 -0.04861 0.04861 0.000001000.00000 82 D36 -0.05187 0.05187 0.000001000.00000 83 D37 -0.06935 0.06935 0.000001000.00000 84 D38 0.01142 -0.01142 0.000001000.00000 85 D39 -0.04861 0.04861 0.000001000.00000 86 D40 -0.07261 0.07261 0.000001000.00000 87 D41 0.00816 -0.00816 0.000001000.00000 88 D42 -0.05187 0.05187 0.000001000.00000 RFO step: Lambda0=1.700159194D-02 Lambda=-2.72532488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04850248 RMS(Int)= 0.00097284 Iteration 2 RMS(Cart)= 0.00098237 RMS(Int)= 0.00020970 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00020970 ClnCor: largest displacement from symmetrization is 1.15D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.03488 0.00000 -0.03625 -0.03643 2.69182 R2 7.11396 -0.02879 0.00000 -0.18347 -0.18330 6.93066 R3 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 R4 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R5 2.72825 -0.03488 0.00000 -0.03624 -0.03643 2.69182 R6 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05290 R7 7.11396 -0.02879 0.00000 -0.18368 -0.18330 6.93066 R8 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 R9 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R10 2.72825 -0.03488 0.00000 -0.03624 -0.03643 2.69182 R11 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R12 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 R13 2.72825 -0.03488 0.00000 -0.03625 -0.03643 2.69182 R14 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05290 R15 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R16 2.06601 -0.01273 0.00000 -0.01115 -0.01115 2.05486 A1 0.96269 0.00178 0.00000 -0.01296 -0.01299 0.94970 A2 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973 A3 2.27339 -0.00905 0.00000 -0.03438 -0.03453 2.23886 A4 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A5 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389 A6 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 A7 2.21101 0.01257 0.00000 0.00023 -0.00029 2.21072 A8 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488 A9 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488 A10 0.96269 0.00178 0.00000 -0.01293 -0.01299 0.94970 A11 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973 A12 2.27339 -0.00905 0.00000 -0.03437 -0.03453 2.23886 A13 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A14 1.63152 -0.00152 0.00000 0.01208 0.01237 1.64389 A15 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 A16 0.96269 0.00178 0.00000 -0.01293 -0.01299 0.94970 A17 1.63152 -0.00152 0.00000 0.01208 0.01237 1.64389 A18 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A19 2.27339 -0.00905 0.00000 -0.03437 -0.03453 2.23886 A20 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973 A21 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 A22 2.21101 0.01257 0.00000 0.00023 -0.00029 2.21072 A23 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488 A24 1.98602 -0.00335 0.00000 0.00905 0.00887 1.99488 A25 0.96269 0.00178 0.00000 -0.01296 -0.01299 0.94970 A26 1.63152 -0.00152 0.00000 0.01209 0.01237 1.64389 A27 2.17352 0.00576 0.00000 0.01341 0.01355 2.18707 A28 2.27339 -0.00905 0.00000 -0.03438 -0.03453 2.23886 A29 1.90717 0.01238 0.00000 0.04265 0.04256 1.94973 A30 2.10262 -0.00329 0.00000 -0.00812 -0.00850 2.09412 D1 1.07591 0.00667 0.00000 -0.00221 -0.00244 1.07347 D2 -1.56675 -0.00542 0.00000 -0.04774 -0.04793 -1.61468 D3 -3.12632 0.00625 0.00000 -0.01169 -0.01185 -3.13817 D4 0.51420 -0.00584 0.00000 -0.05722 -0.05734 0.45686 D5 0.02010 -0.00454 0.00000 -0.05060 -0.05036 -0.03026 D6 -2.62256 -0.01663 0.00000 -0.09613 -0.09585 -2.71841 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72805 0.01240 0.00000 0.05101 0.05131 0.77935 D9 -1.56164 0.01452 0.00000 0.04146 0.04145 -1.52018 D10 1.56164 -0.01452 0.00000 -0.04146 -0.04145 1.52018 D11 -0.85191 -0.00212 0.00000 0.00955 0.00986 -0.84205 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72805 -0.01240 0.00000 -0.05101 -0.05131 -0.77935 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.85191 0.00212 0.00000 -0.00955 -0.00986 0.84205 D16 -1.07591 -0.00667 0.00000 0.00219 0.00244 -1.07347 D17 3.12632 -0.00625 0.00000 0.01168 0.01185 3.13817 D18 -0.02010 0.00454 0.00000 0.05061 0.05036 0.03026 D19 1.56675 0.00542 0.00000 0.04772 0.04793 1.61468 D20 -0.51420 0.00584 0.00000 0.05720 0.05734 -0.45686 D21 2.62256 0.01663 0.00000 0.09613 0.09585 2.71841 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.72805 -0.01240 0.00000 -0.05103 -0.05131 -0.77935 D24 1.56164 -0.01452 0.00000 -0.04149 -0.04145 1.52018 D25 -1.56164 0.01452 0.00000 0.04149 0.04145 -1.52018 D26 0.85191 0.00212 0.00000 -0.00954 -0.00986 0.84205 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.72805 0.01240 0.00000 0.05103 0.05131 0.77935 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85191 -0.00212 0.00000 0.00954 0.00986 -0.84205 D31 1.07591 0.00667 0.00000 -0.00219 -0.00244 1.07347 D32 -1.56675 -0.00542 0.00000 -0.04772 -0.04793 -1.61468 D33 0.02010 -0.00454 0.00000 -0.05061 -0.05036 -0.03026 D34 -2.62256 -0.01663 0.00000 -0.09613 -0.09585 -2.71841 D35 -3.12632 0.00625 0.00000 -0.01168 -0.01185 -3.13817 D36 0.51420 -0.00584 0.00000 -0.05720 -0.05734 0.45686 D37 -1.07591 -0.00667 0.00000 0.00221 0.00244 -1.07347 D38 -0.02010 0.00454 0.00000 0.05060 0.05036 0.03026 D39 3.12632 -0.00625 0.00000 0.01169 0.01185 3.13817 D40 1.56675 0.00542 0.00000 0.04774 0.04793 1.61468 D41 2.62256 0.01663 0.00000 0.09613 0.09585 2.71841 D42 -0.51420 0.00584 0.00000 0.05722 0.05734 -0.45686 Item Value Threshold Converged? Maximum Force 0.034878 0.000450 NO RMS Force 0.012504 0.000300 NO Maximum Displacement 0.130169 0.001800 NO RMS Displacement 0.048419 0.001200 NO Predicted change in Energy=-3.209174D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794146 0.217463 0.310605 2 6 0 1.220167 -0.387773 -0.844080 3 6 0 0.348952 0.232115 -1.785240 4 6 0 -0.348952 -0.232115 1.785240 5 6 0 -1.220167 0.387773 0.844080 6 6 0 -1.794146 -0.217463 -0.310605 7 1 0 2.426213 -0.478250 0.857306 8 1 0 1.109163 -1.466232 -0.775076 9 1 0 -1.109163 1.466232 0.775076 10 1 0 -1.691648 -1.240749 -0.653665 11 1 0 -2.426213 0.478250 -0.857306 12 1 0 1.691648 1.240749 0.653665 13 1 0 0.058139 -0.454240 -2.576916 14 1 0 -0.001442 1.257915 -1.801681 15 1 0 0.001442 -1.257915 1.801681 16 1 0 -0.058139 0.454240 2.576916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424451 0.000000 3 C 2.545853 1.424451 0.000000 4 C 2.639988 3.065891 3.667548 0.000000 5 C 3.065891 3.067016 3.065891 1.424451 0.000000 6 C 3.667548 3.065891 2.639988 2.545853 1.424451 7 H 1.087385 2.087450 3.435503 2.936526 3.747834 8 H 2.117247 1.086350 2.117247 3.194427 3.388920 9 H 3.194427 3.388920 3.194427 2.117247 1.086350 10 H 3.899610 3.040146 2.759318 2.961154 2.262215 11 H 4.386737 3.747834 2.936526 3.435503 2.087450 12 H 1.084118 2.262215 2.961154 2.759318 3.040146 13 H 3.435503 2.087450 1.087385 4.386737 3.747834 14 H 2.961154 2.262215 1.084118 3.899610 3.040146 15 H 2.759318 3.040146 3.899610 1.084118 2.262215 16 H 2.936526 3.747834 4.386737 1.087385 2.087450 6 7 8 9 10 6 C 0.000000 7 H 4.386737 0.000000 8 H 3.194427 2.318491 0.000000 9 H 2.117247 4.035673 3.990399 0.000000 10 H 1.084118 4.452103 2.812494 3.115820 0.000000 11 H 1.087385 5.234580 4.035673 2.318491 1.880429 12 H 3.899610 1.880429 3.115820 2.812494 4.394728 13 H 2.936526 4.171598 2.318491 4.035673 2.716476 14 H 2.759318 3.997248 3.115820 2.812494 3.227702 15 H 2.961154 2.716476 2.812494 3.115820 2.982545 16 H 3.435503 3.162057 4.035673 2.318491 3.997248 11 12 13 14 15 11 H 0.000000 12 H 4.452103 0.000000 13 H 3.162057 3.997248 0.000000 14 H 2.716476 2.982545 1.880429 0.000000 15 H 3.997248 3.227702 4.452103 4.394728 0.000000 16 H 4.171598 2.716476 5.234580 4.452103 1.880429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.319994 -1.272927 2 6 0 -0.634782 1.395958 0.000000 3 6 0 0.000000 1.319994 1.272927 4 6 0 0.000000 -1.319994 -1.272927 5 6 0 0.634782 -1.395958 0.000000 6 6 0 0.000000 -1.319994 1.272927 7 1 0 -0.716714 1.409245 -2.085799 8 1 0 -1.675271 1.083646 0.000000 9 1 0 1.675271 -1.083646 0.000000 10 1 0 -1.057129 -1.219423 1.491272 11 1 0 0.716714 -1.409245 2.085799 12 1 0 1.057129 1.219423 -1.491272 13 1 0 -0.716714 1.409245 2.085799 14 1 0 1.057129 1.219423 1.491272 15 1 0 -1.057129 -1.219423 -1.491272 16 1 0 0.716714 -1.409245 -2.085799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1492320 2.9961822 1.9785131 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3914948999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993556 0.000000 0.000000 -0.113343 Ang= -13.02 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.533829713 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036019805 -0.041303025 -0.010215143 2 6 -0.027557958 0.054752735 0.019385441 3 6 -0.003527740 -0.041632461 0.036905401 4 6 0.003527740 0.041632461 -0.036905401 5 6 0.027557958 -0.054752735 -0.019385441 6 6 0.036019805 0.041303025 0.010215143 7 1 -0.003288713 0.015852979 0.005336913 8 1 0.021198507 0.004738570 -0.014584344 9 1 -0.021198507 -0.004738570 0.014584344 10 1 -0.009897768 0.006861573 0.016411270 11 1 0.003288713 -0.015852979 -0.005336913 12 1 0.009897768 -0.006861573 -0.016411270 13 1 -0.006053725 0.015881014 0.001327047 14 1 0.018812709 -0.006951961 -0.003482672 15 1 -0.018812709 0.006951961 0.003482672 16 1 0.006053725 -0.015881014 -0.001327047 ------------------------------------------------------------------- Cartesian Forces: Max 0.054752735 RMS 0.022769723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025960145 RMS 0.009687053 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00425 0.00494 0.00949 0.01625 0.01684 Eigenvalues --- 0.01707 0.02116 0.02257 0.02276 0.02296 Eigenvalues --- 0.02874 0.02891 0.03100 0.03536 0.06173 Eigenvalues --- 0.06613 0.10202 0.10240 0.10410 0.11360 Eigenvalues --- 0.11898 0.12607 0.13566 0.13714 0.14771 Eigenvalues --- 0.14791 0.17647 0.21670 0.34411 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34598 0.34626 0.35688 0.37312 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D9 1 0.22808 0.22808 0.22271 0.22271 0.22271 D25 D11 D30 D15 D26 1 0.22271 0.21923 0.21923 0.21923 0.21923 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03735 -0.03735 0.00000 0.01684 2 R2 -0.65836 0.65836 -0.01860 0.00494 3 R3 0.00178 -0.00178 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01625 5 R5 -0.03735 0.03735 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01255 0.01707 7 R7 0.65836 -0.65836 0.00139 0.02116 8 R8 -0.00178 0.00178 0.00000 0.02257 9 R9 -0.00131 0.00131 0.00000 0.02276 10 R10 -0.03735 0.03735 0.00000 0.02296 11 R11 -0.00131 0.00131 0.00000 0.02874 12 R12 -0.00178 0.00178 -0.00115 0.02891 13 R13 0.03735 -0.03735 0.00000 0.03100 14 R14 0.00000 0.00000 0.00000 0.03536 15 R15 0.00131 -0.00131 0.02102 0.06173 16 R16 0.00178 -0.00178 0.00000 0.06613 17 A1 0.07907 -0.07907 0.00000 0.10202 18 A2 0.00936 -0.00936 0.01143 0.10240 19 A3 0.00447 -0.00447 0.00000 0.10410 20 A4 -0.01576 0.01576 0.00000 0.11360 21 A5 -0.00700 0.00700 0.00000 0.11898 22 A6 -0.01555 0.01555 0.00000 0.12607 23 A7 0.00000 0.00000 -0.00465 0.13566 24 A8 0.01142 -0.01142 0.00000 0.13714 25 A9 -0.01142 0.01142 0.00000 0.14771 26 A10 -0.07907 0.07907 0.00000 0.14791 27 A11 -0.00936 0.00936 0.00000 0.17647 28 A12 -0.00447 0.00447 0.00625 0.21670 29 A13 0.01576 -0.01576 -0.00867 0.34411 30 A14 0.00700 -0.00700 0.00000 0.34435 31 A15 0.01555 -0.01555 0.00000 0.34436 32 A16 -0.07907 0.07907 0.00000 0.34436 33 A17 0.00700 -0.00700 0.00000 0.34441 34 A18 0.01576 -0.01576 0.00000 0.34441 35 A19 -0.00447 0.00447 0.00000 0.34441 36 A20 -0.00936 0.00936 -0.01026 0.34521 37 A21 0.01555 -0.01555 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00975 0.34626 39 A23 -0.01142 0.01142 -0.02547 0.35688 40 A24 0.01142 -0.01142 0.00000 0.37312 41 A25 0.07907 -0.07907 0.00000 0.39079 42 A26 -0.00700 0.00700 0.00000 0.39079 43 A27 -0.01576 0.01576 0.000001000.00000 44 A28 0.00447 -0.00447 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01555 0.01555 0.000001000.00000 47 D1 0.07076 -0.07076 0.000001000.00000 48 D2 0.07327 -0.07327 0.000001000.00000 49 D3 0.05068 -0.05068 0.000001000.00000 50 D4 0.05320 -0.05320 0.000001000.00000 51 D5 -0.01005 0.01005 0.000001000.00000 52 D6 -0.00754 0.00754 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03627 -0.03627 0.000001000.00000 55 D9 0.07707 -0.07707 0.000001000.00000 56 D10 -0.07707 0.07707 0.000001000.00000 57 D11 -0.04080 0.04080 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03627 0.03627 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04080 -0.04080 0.000001000.00000 62 D16 0.07076 -0.07076 0.000001000.00000 63 D17 0.05068 -0.05068 0.000001000.00000 64 D18 -0.01005 0.01005 0.000001000.00000 65 D19 0.07327 -0.07327 0.000001000.00000 66 D20 0.05320 -0.05320 0.000001000.00000 67 D21 -0.00754 0.00754 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03627 -0.03627 0.000001000.00000 70 D24 0.07707 -0.07707 0.000001000.00000 71 D25 -0.07707 0.07707 0.000001000.00000 72 D26 -0.04080 0.04080 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03627 0.03627 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04080 -0.04080 0.000001000.00000 77 D31 -0.07076 0.07076 0.000001000.00000 78 D32 -0.07327 0.07327 0.000001000.00000 79 D33 0.01005 -0.01005 0.000001000.00000 80 D34 0.00754 -0.00754 0.000001000.00000 81 D35 -0.05068 0.05068 0.000001000.00000 82 D36 -0.05320 0.05320 0.000001000.00000 83 D37 -0.07076 0.07076 0.000001000.00000 84 D38 0.01005 -0.01005 0.000001000.00000 85 D39 -0.05068 0.05068 0.000001000.00000 86 D40 -0.07327 0.07327 0.000001000.00000 87 D41 0.00754 -0.00754 0.000001000.00000 88 D42 -0.05320 0.05320 0.000001000.00000 RFO step: Lambda0=1.684115911D-02 Lambda=-2.45050968D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04489363 RMS(Int)= 0.00075751 Iteration 2 RMS(Cart)= 0.00071248 RMS(Int)= 0.00025961 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025960 ClnCor: largest displacement from symmetrization is 1.68D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69182 -0.02544 0.00000 -0.02598 -0.02635 2.66547 R2 6.93066 -0.02596 0.00000 -0.19352 -0.19327 6.73739 R3 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R5 2.69182 -0.02544 0.00000 -0.02600 -0.02635 2.66547 R6 2.05290 -0.00780 0.00000 -0.00424 -0.00424 2.04866 R7 6.93066 -0.02596 0.00000 -0.19321 -0.19327 6.73739 R8 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R10 2.69182 -0.02544 0.00000 -0.02600 -0.02635 2.66547 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R12 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R13 2.69182 -0.02544 0.00000 -0.02598 -0.02635 2.66547 R14 2.05290 -0.00780 0.00000 -0.00424 -0.00424 2.04866 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R16 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 A1 0.94970 0.00122 0.00000 -0.00945 -0.00968 0.94002 A2 1.94973 0.01019 0.00000 0.03340 0.03323 1.98296 A3 2.23886 -0.00740 0.00000 -0.02727 -0.02758 2.21127 A4 2.18707 0.00564 0.00000 0.02548 0.02545 2.21252 A5 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647 A6 2.09412 -0.00307 0.00000 -0.00765 -0.00836 2.08576 A7 2.21072 0.00901 0.00000 -0.00242 -0.00290 2.20782 A8 1.99488 -0.00251 0.00000 0.00528 0.00537 2.00025 A9 1.99488 -0.00251 0.00000 0.00527 0.00537 2.00025 A10 0.94970 0.00122 0.00000 -0.00949 -0.00968 0.94002 A11 1.94973 0.01019 0.00000 0.03340 0.03323 1.98296 A12 2.23886 -0.00740 0.00000 -0.02728 -0.02758 2.21127 A13 2.18707 0.00564 0.00000 0.02549 0.02545 2.21252 A14 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647 A15 2.09412 -0.00307 0.00000 -0.00764 -0.00836 2.08576 A16 0.94970 0.00122 0.00000 -0.00949 -0.00968 0.94002 A17 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647 A18 2.18707 0.00564 0.00000 0.02549 0.02545 2.21252 A19 2.23886 -0.00740 0.00000 -0.02728 -0.02758 2.21127 A20 1.94973 0.01019 0.00000 0.03340 0.03323 1.98296 A21 2.09412 -0.00307 0.00000 -0.00764 -0.00836 2.08576 A22 2.21072 0.00901 0.00000 -0.00242 -0.00290 2.20782 A23 1.99488 -0.00251 0.00000 0.00527 0.00537 2.00025 A24 1.99488 -0.00251 0.00000 0.00528 0.00537 2.00025 A25 0.94970 0.00122 0.00000 -0.00945 -0.00968 0.94002 A26 1.64389 -0.00079 0.00000 0.01247 0.01258 1.65647 A27 2.18707 0.00564 0.00000 0.02548 0.02545 2.21252 A28 2.23886 -0.00740 0.00000 -0.02727 -0.02758 2.21127 A29 1.94973 0.01019 0.00000 0.03340 0.03323 1.98296 A30 2.09412 -0.00307 0.00000 -0.00765 -0.00836 2.08576 D1 1.07347 0.00395 0.00000 -0.02006 -0.02045 1.05302 D2 -1.61468 -0.00540 0.00000 -0.04272 -0.04293 -1.65761 D3 -3.13817 0.00488 0.00000 -0.00924 -0.00950 3.13551 D4 0.45686 -0.00447 0.00000 -0.03190 -0.03198 0.42488 D5 -0.03026 -0.00507 0.00000 -0.06282 -0.06271 -0.09297 D6 -2.71841 -0.01442 0.00000 -0.08548 -0.08519 -2.80360 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.77935 0.01020 0.00000 0.04347 0.04371 0.82306 D9 -1.52018 0.01127 0.00000 0.02312 0.02299 -1.49720 D10 1.52018 -0.01127 0.00000 -0.02312 -0.02299 1.49720 D11 -0.84205 -0.00106 0.00000 0.02035 0.02072 -0.82133 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.77935 -0.01020 0.00000 -0.04347 -0.04371 -0.82306 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.84205 0.00106 0.00000 -0.02035 -0.02072 0.82133 D16 -1.07347 -0.00395 0.00000 0.02009 0.02045 -1.05302 D17 3.13817 -0.00488 0.00000 0.00926 0.00950 -3.13551 D18 0.03026 0.00507 0.00000 0.06281 0.06271 0.09297 D19 1.61468 0.00540 0.00000 0.04276 0.04293 1.65761 D20 -0.45686 0.00447 0.00000 0.03193 0.03198 -0.42488 D21 2.71841 0.01442 0.00000 0.08548 0.08519 2.80360 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.77935 -0.01020 0.00000 -0.04345 -0.04371 -0.82306 D24 1.52018 -0.01127 0.00000 -0.02308 -0.02299 1.49720 D25 -1.52018 0.01127 0.00000 0.02308 0.02299 -1.49720 D26 0.84205 0.00106 0.00000 -0.02037 -0.02072 0.82133 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.77935 0.01020 0.00000 0.04345 0.04371 0.82306 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.84205 -0.00106 0.00000 0.02037 0.02072 -0.82133 D31 1.07347 0.00395 0.00000 -0.02009 -0.02045 1.05302 D32 -1.61468 -0.00540 0.00000 -0.04276 -0.04293 -1.65761 D33 -0.03026 -0.00507 0.00000 -0.06281 -0.06271 -0.09297 D34 -2.71841 -0.01442 0.00000 -0.08548 -0.08519 -2.80360 D35 -3.13817 0.00488 0.00000 -0.00926 -0.00950 3.13551 D36 0.45686 -0.00447 0.00000 -0.03193 -0.03198 0.42488 D37 -1.07347 -0.00395 0.00000 0.02006 0.02045 -1.05302 D38 0.03026 0.00507 0.00000 0.06282 0.06271 0.09297 D39 3.13817 -0.00488 0.00000 0.00924 0.00950 -3.13551 D40 1.61468 0.00540 0.00000 0.04272 0.04293 1.65761 D41 2.71841 0.01442 0.00000 0.08548 0.08519 2.80360 D42 -0.45686 0.00447 0.00000 0.03190 0.03198 -0.42488 Item Value Threshold Converged? Maximum Force 0.025960 0.000450 NO RMS Force 0.009687 0.000300 NO Maximum Displacement 0.114634 0.001800 NO RMS Displacement 0.044992 0.001200 NO Predicted change in Energy=-2.447570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738882 0.208798 0.332398 2 6 0 1.177223 -0.390140 -0.814484 3 6 0 0.308880 0.223297 -1.741415 4 6 0 -0.308880 -0.223297 1.741415 5 6 0 -1.177223 0.390140 0.814484 6 6 0 -1.738882 -0.208798 -0.332398 7 1 0 2.374536 -0.457481 0.902698 8 1 0 1.095380 -1.470046 -0.765599 9 1 0 -1.095380 1.470046 0.765599 10 1 0 -1.652813 -1.244879 -0.627798 11 1 0 -2.374536 0.457481 -0.902698 12 1 0 1.652813 1.244879 0.627798 13 1 0 -0.002522 -0.433380 -2.544553 14 1 0 0.008956 1.261546 -1.756151 15 1 0 -0.008956 -1.261546 1.756151 16 1 0 0.002522 0.433380 2.544553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410506 0.000000 3 C 2.519090 1.410506 0.000000 4 C 2.522968 2.961243 3.565275 0.000000 5 C 2.961243 2.967455 2.961243 1.410506 0.000000 6 C 3.565275 2.961243 2.522968 2.519090 1.410506 7 H 1.083156 2.094470 3.423701 2.821172 3.652566 8 H 2.106706 1.084106 2.106706 3.132324 3.334919 9 H 3.132324 3.334919 3.132324 2.106706 1.084106 10 H 3.812971 2.962184 2.691454 2.909116 2.231513 11 H 4.302036 3.652566 2.821172 3.423701 2.094470 12 H 1.080802 2.231513 2.909116 2.691454 2.962184 13 H 3.423701 2.094470 1.083156 4.302036 3.652566 14 H 2.909116 2.231513 1.080802 3.812971 2.962184 15 H 2.691454 2.962184 3.812971 1.080802 2.231513 16 H 2.821172 3.652566 4.302036 1.083156 2.094470 6 7 8 9 10 6 C 0.000000 7 H 4.302036 0.000000 8 H 3.132324 2.333397 0.000000 9 H 2.106706 3.971710 3.973430 0.000000 10 H 1.080802 4.379720 2.760843 3.102113 0.000000 11 H 1.083156 5.162392 3.971710 2.333397 1.869354 12 H 3.812971 1.869354 3.102113 2.760843 4.324647 13 H 2.821172 4.187424 2.333397 3.971710 2.656302 14 H 2.691454 3.952277 3.102113 2.760843 3.211981 15 H 2.909116 2.656302 2.760843 3.102113 2.895816 16 H 3.423701 3.019233 3.971710 2.333397 3.952277 11 12 13 14 15 11 H 0.000000 12 H 4.379720 0.000000 13 H 3.019233 3.952277 0.000000 14 H 2.656302 2.895816 1.869354 0.000000 15 H 3.952277 3.211981 4.379720 4.324647 0.000000 16 H 4.187424 2.656302 5.162392 4.379720 1.869354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261484 -1.259545 2 6 0 -0.629554 1.343544 0.000000 3 6 0 0.000000 1.261484 1.259545 4 6 0 0.000000 -1.261484 -1.259545 5 6 0 0.629554 -1.343544 0.000000 6 6 0 0.000000 -1.261484 1.259545 7 1 0 -0.685894 1.344802 -2.093712 8 1 0 -1.677229 1.064866 0.000000 9 1 0 1.677229 -1.064866 0.000000 10 1 0 -1.062713 -1.204096 1.447908 11 1 0 0.685894 -1.344802 2.093712 12 1 0 1.062713 1.204096 -1.447908 13 1 0 -0.685894 1.344802 2.093712 14 1 0 1.062713 1.204096 1.447908 15 1 0 -1.062713 -1.204096 -1.447908 16 1 0 0.685894 -1.344802 -2.093712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2248161 3.2239098 2.0910742 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2272029938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001566 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.557957472 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033656712 -0.032976456 -0.005130193 2 6 -0.018996488 0.040835641 0.013384562 3 6 -0.007385871 -0.033242815 0.032968226 4 6 0.007385871 0.033242815 -0.032968226 5 6 0.018996488 -0.040835641 -0.013384562 6 6 0.033656712 0.032976456 0.005130193 7 1 -0.001899915 0.012702959 0.003989634 8 1 0.018561842 0.003798729 -0.012772797 9 1 -0.018561842 -0.003798729 0.012772797 10 1 -0.009455667 0.005291778 0.013402230 11 1 0.001899915 -0.012702959 -0.003989634 12 1 0.009455667 -0.005291778 -0.013402230 13 1 -0.004321342 0.012727510 0.000478039 14 1 0.015853397 -0.005356644 -0.004124133 15 1 -0.015853397 0.005356644 0.004124133 16 1 0.004321342 -0.012727510 -0.000478039 ------------------------------------------------------------------- Cartesian Forces: Max 0.040835641 RMS 0.018460101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021818795 RMS 0.007632980 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00431 0.00696 0.00937 0.01564 0.01619 Eigenvalues --- 0.01657 0.02190 0.02239 0.02257 0.02258 Eigenvalues --- 0.02784 0.02823 0.03052 0.03499 0.06445 Eigenvalues --- 0.06619 0.10052 0.10109 0.10286 0.11420 Eigenvalues --- 0.11843 0.12570 0.13529 0.13696 0.14860 Eigenvalues --- 0.14877 0.17649 0.21639 0.34423 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34598 0.34625 0.35595 0.37235 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D9 D24 1 0.22903 0.22903 0.22214 0.22214 0.22214 D10 D26 D15 D30 D11 1 0.22214 0.21956 0.21956 0.21956 0.21956 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03649 -0.03649 0.00000 0.01657 2 R2 -0.65777 0.65777 -0.01707 0.00696 3 R3 0.00178 -0.00178 0.00000 0.00937 4 R4 0.00131 -0.00131 0.00791 0.01564 5 R5 -0.03649 0.03649 0.00000 0.01619 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65777 -0.65777 -0.00303 0.02190 8 R8 -0.00178 0.00178 0.00000 0.02239 9 R9 -0.00131 0.00131 0.00000 0.02257 10 R10 -0.03649 0.03649 0.00000 0.02258 11 R11 -0.00131 0.00131 0.00000 0.02784 12 R12 -0.00178 0.00178 -0.00121 0.02823 13 R13 0.03649 -0.03649 0.00000 0.03052 14 R14 0.00000 0.00000 0.00000 0.03499 15 R15 0.00131 -0.00131 0.00000 0.06445 16 R16 0.00178 -0.00178 -0.01795 0.06619 17 A1 0.07807 -0.07807 0.00812 0.10052 18 A2 0.00889 -0.00889 0.00000 0.10109 19 A3 0.00227 -0.00227 0.00000 0.10286 20 A4 -0.01700 0.01700 0.00000 0.11420 21 A5 -0.00395 0.00395 0.00000 0.11843 22 A6 -0.01561 0.01561 0.00000 0.12570 23 A7 0.00000 0.00000 -0.00338 0.13529 24 A8 0.01032 -0.01032 0.00000 0.13696 25 A9 -0.01032 0.01032 0.00000 0.14860 26 A10 -0.07807 0.07807 0.00000 0.14877 27 A11 -0.00889 0.00889 0.00000 0.17649 28 A12 -0.00227 0.00227 0.00420 0.21639 29 A13 0.01700 -0.01700 -0.00550 0.34423 30 A14 0.00395 -0.00395 0.00000 0.34435 31 A15 0.01561 -0.01561 0.00000 0.34436 32 A16 -0.07807 0.07807 0.00000 0.34436 33 A17 0.00395 -0.00395 0.00000 0.34441 34 A18 0.01700 -0.01700 0.00000 0.34441 35 A19 -0.00227 0.00227 0.00000 0.34441 36 A20 -0.00889 0.00889 -0.00772 0.34518 37 A21 0.01561 -0.01561 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00684 0.34625 39 A23 -0.01032 0.01032 -0.01906 0.35595 40 A24 0.01032 -0.01032 0.00000 0.37235 41 A25 0.07807 -0.07807 0.00000 0.39079 42 A26 -0.00395 0.00395 0.00000 0.39079 43 A27 -0.01700 0.01700 0.000001000.00000 44 A28 0.00227 -0.00227 0.000001000.00000 45 A29 0.00889 -0.00889 0.000001000.00000 46 A30 -0.01561 0.01561 0.000001000.00000 47 D1 0.07130 -0.07130 0.000001000.00000 48 D2 0.07347 -0.07347 0.000001000.00000 49 D3 0.05206 -0.05206 0.000001000.00000 50 D4 0.05423 -0.05423 0.000001000.00000 51 D5 -0.00910 0.00910 0.000001000.00000 52 D6 -0.00692 0.00692 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03702 -0.03702 0.000001000.00000 55 D9 0.07843 -0.07843 0.000001000.00000 56 D10 -0.07843 0.07843 0.000001000.00000 57 D11 -0.04141 0.04141 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03702 0.03702 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04141 -0.04141 0.000001000.00000 62 D16 0.07130 -0.07130 0.000001000.00000 63 D17 0.05206 -0.05206 0.000001000.00000 64 D18 -0.00910 0.00910 0.000001000.00000 65 D19 0.07347 -0.07347 0.000001000.00000 66 D20 0.05423 -0.05423 0.000001000.00000 67 D21 -0.00692 0.00692 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03702 -0.03702 0.000001000.00000 70 D24 0.07843 -0.07843 0.000001000.00000 71 D25 -0.07843 0.07843 0.000001000.00000 72 D26 -0.04141 0.04141 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03702 0.03702 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04141 -0.04141 0.000001000.00000 77 D31 -0.07130 0.07130 0.000001000.00000 78 D32 -0.07347 0.07347 0.000001000.00000 79 D33 0.00910 -0.00910 0.000001000.00000 80 D34 0.00692 -0.00692 0.000001000.00000 81 D35 -0.05206 0.05206 0.000001000.00000 82 D36 -0.05423 0.05423 0.000001000.00000 83 D37 -0.07130 0.07130 0.000001000.00000 84 D38 0.00910 -0.00910 0.000001000.00000 85 D39 -0.05206 0.05206 0.000001000.00000 86 D40 -0.07347 0.07347 0.000001000.00000 87 D41 0.00692 -0.00692 0.000001000.00000 88 D42 -0.05423 0.05423 0.000001000.00000 RFO step: Lambda0=1.657075285D-02 Lambda=-1.90744212D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04042663 RMS(Int)= 0.00105970 Iteration 2 RMS(Cart)= 0.00097217 RMS(Int)= 0.00043703 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043702 ClnCor: largest displacement from symmetrization is 4.54D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66547 -0.01834 0.00000 -0.02035 -0.02068 2.64479 R2 6.73739 -0.02182 0.00000 -0.19038 -0.19012 6.54727 R3 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R4 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R5 2.66547 -0.01834 0.00000 -0.02036 -0.02068 2.64479 R6 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R7 6.73739 -0.02182 0.00000 -0.19029 -0.19012 6.54727 R8 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R9 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R10 2.66547 -0.01834 0.00000 -0.02036 -0.02068 2.64479 R11 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R12 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R13 2.66547 -0.01834 0.00000 -0.02035 -0.02068 2.64479 R14 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R15 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R16 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 A1 0.94002 0.00133 0.00000 -0.00050 -0.00069 0.93933 A2 1.98296 0.00814 0.00000 0.03167 0.03105 2.01401 A3 2.21127 -0.00601 0.00000 -0.02720 -0.02799 2.18328 A4 2.21252 0.00548 0.00000 0.03912 0.03877 2.25129 A5 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946 A6 2.08576 -0.00282 0.00000 -0.01048 -0.01185 2.07391 A7 2.20782 0.00565 0.00000 -0.00669 -0.00711 2.20071 A8 2.00025 -0.00144 0.00000 0.00573 0.00587 2.00613 A9 2.00025 -0.00144 0.00000 0.00573 0.00587 2.00613 A10 0.94002 0.00133 0.00000 -0.00051 -0.00069 0.93933 A11 1.98296 0.00814 0.00000 0.03167 0.03105 2.01401 A12 2.21127 -0.00601 0.00000 -0.02720 -0.02799 2.18328 A13 2.21252 0.00548 0.00000 0.03912 0.03877 2.25129 A14 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946 A15 2.08576 -0.00282 0.00000 -0.01048 -0.01185 2.07391 A16 0.94002 0.00133 0.00000 -0.00051 -0.00069 0.93933 A17 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946 A18 2.21252 0.00548 0.00000 0.03912 0.03877 2.25129 A19 2.21127 -0.00601 0.00000 -0.02720 -0.02799 2.18328 A20 1.98296 0.00814 0.00000 0.03167 0.03105 2.01401 A21 2.08576 -0.00282 0.00000 -0.01048 -0.01185 2.07391 A22 2.20782 0.00565 0.00000 -0.00669 -0.00711 2.20071 A23 2.00025 -0.00144 0.00000 0.00573 0.00587 2.00613 A24 2.00025 -0.00144 0.00000 0.00573 0.00587 2.00613 A25 0.94002 0.00133 0.00000 -0.00050 -0.00069 0.93933 A26 1.65647 -0.00065 0.00000 0.01292 0.01299 1.66946 A27 2.21252 0.00548 0.00000 0.03912 0.03877 2.25129 A28 2.21127 -0.00601 0.00000 -0.02720 -0.02799 2.18328 A29 1.98296 0.00814 0.00000 0.03167 0.03105 2.01401 A30 2.08576 -0.00282 0.00000 -0.01048 -0.01185 2.07391 D1 1.05302 0.00166 0.00000 -0.04042 -0.04092 1.01210 D2 -1.65761 -0.00535 0.00000 -0.05524 -0.05559 -1.71320 D3 3.13551 0.00377 0.00000 -0.01065 -0.01082 3.12469 D4 0.42488 -0.00324 0.00000 -0.02546 -0.02549 0.39940 D5 -0.09297 -0.00561 0.00000 -0.09265 -0.09240 -0.18537 D6 -2.80360 -0.01262 0.00000 -0.10746 -0.10706 -2.91066 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82306 0.00831 0.00000 0.04853 0.04889 0.87195 D9 -1.49720 0.00878 0.00000 0.01813 0.01806 -1.47914 D10 1.49720 -0.00878 0.00000 -0.01813 -0.01806 1.47914 D11 -0.82133 -0.00047 0.00000 0.03040 0.03083 -0.79050 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.82306 -0.00831 0.00000 -0.04853 -0.04889 -0.87195 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82133 0.00047 0.00000 -0.03040 -0.03083 0.79050 D16 -1.05302 -0.00166 0.00000 0.04043 0.04092 -1.01210 D17 -3.13551 -0.00377 0.00000 0.01066 0.01082 -3.12469 D18 0.09297 0.00561 0.00000 0.09265 0.09240 0.18537 D19 1.65761 0.00535 0.00000 0.05525 0.05559 1.71320 D20 -0.42488 0.00324 0.00000 0.02547 0.02549 -0.39940 D21 2.80360 0.01262 0.00000 0.10746 0.10706 2.91066 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82306 -0.00831 0.00000 -0.04853 -0.04889 -0.87195 D24 1.49720 -0.00878 0.00000 -0.01812 -0.01806 1.47914 D25 -1.49720 0.00878 0.00000 0.01812 0.01806 -1.47914 D26 0.82133 0.00047 0.00000 -0.03040 -0.03083 0.79050 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82306 0.00831 0.00000 0.04853 0.04889 0.87195 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.82133 -0.00047 0.00000 0.03040 0.03083 -0.79050 D31 1.05302 0.00166 0.00000 -0.04043 -0.04092 1.01210 D32 -1.65761 -0.00535 0.00000 -0.05525 -0.05559 -1.71320 D33 -0.09297 -0.00561 0.00000 -0.09265 -0.09240 -0.18537 D34 -2.80360 -0.01262 0.00000 -0.10746 -0.10706 -2.91066 D35 3.13551 0.00377 0.00000 -0.01066 -0.01082 3.12469 D36 0.42488 -0.00324 0.00000 -0.02547 -0.02549 0.39940 D37 -1.05302 -0.00166 0.00000 0.04042 0.04092 -1.01210 D38 0.09297 0.00561 0.00000 0.09265 0.09240 0.18537 D39 -3.13551 -0.00377 0.00000 0.01065 0.01082 -3.12469 D40 1.65761 0.00535 0.00000 0.05524 0.05559 1.71320 D41 2.80360 0.01262 0.00000 0.10746 0.10706 2.91066 D42 -0.42488 0.00324 0.00000 0.02546 0.02549 -0.39940 Item Value Threshold Converged? Maximum Force 0.021819 0.000450 NO RMS Force 0.007633 0.000300 NO Maximum Displacement 0.103294 0.001800 NO RMS Displacement 0.040476 0.001200 NO Predicted change in Energy=-2.185497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684221 0.195120 0.355393 2 6 0 1.145240 -0.397052 -0.792478 3 6 0 0.267866 0.209481 -1.698630 4 6 0 -0.267866 -0.209481 1.698630 5 6 0 -1.145240 0.397052 0.792478 6 6 0 -1.684221 -0.195120 -0.355393 7 1 0 2.332492 -0.438203 0.942281 8 1 0 1.104705 -1.478502 -0.772088 9 1 0 -1.104705 1.478502 0.772088 10 1 0 -1.620336 -1.242973 -0.600468 11 1 0 -2.332492 0.438203 -0.942281 12 1 0 1.620336 1.242973 0.600468 13 1 0 -0.054340 -0.414003 -2.519144 14 1 0 0.022942 1.259169 -1.716100 15 1 0 -0.022942 -1.259169 1.716100 16 1 0 0.054340 0.414003 2.519144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399563 0.000000 3 C 2.495051 1.399563 0.000000 4 C 2.403878 2.870134 3.464666 0.000000 5 C 2.870134 2.896374 2.870134 1.399563 0.000000 6 C 3.464666 2.870134 2.403878 2.495051 1.399563 7 H 1.079718 2.102535 3.414174 2.717764 3.579764 8 H 2.099539 1.082402 2.099539 3.098195 3.320816 9 H 3.098195 3.320816 3.098195 2.099539 1.082402 10 H 3.728523 2.898423 2.623145 2.860618 2.203565 11 H 4.228124 3.579764 2.717764 3.414174 2.102535 12 H 1.078025 2.203565 2.860618 2.623145 2.898423 13 H 3.414174 2.102535 1.079718 4.228124 3.579764 14 H 2.860618 2.203565 1.078025 3.728523 2.898423 15 H 2.623145 2.898423 3.728523 1.078025 2.203565 16 H 2.717764 3.579764 4.228124 1.079718 2.102535 6 7 8 9 10 6 C 0.000000 7 H 4.228124 0.000000 8 H 3.098195 2.351329 0.000000 9 H 2.099539 3.939168 4.001231 0.000000 10 H 1.078025 4.318863 2.740579 3.091313 0.000000 11 H 1.079718 5.107029 3.939168 2.351329 1.857513 12 H 3.728523 1.857513 3.091313 2.740579 4.257245 13 H 2.717764 4.204642 2.351329 3.939168 2.611676 14 H 2.623145 3.909231 3.091313 2.740579 3.194638 15 H 2.860618 2.611676 2.740579 3.091313 2.813969 16 H 3.414174 2.898746 3.939168 2.351329 3.909231 11 12 13 14 15 11 H 0.000000 12 H 4.318863 0.000000 13 H 2.898746 3.909231 0.000000 14 H 2.611676 2.813969 1.857513 0.000000 15 H 3.909231 3.194638 4.318863 4.257245 0.000000 16 H 4.204642 2.611676 5.107029 4.318863 1.857513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201939 -1.247525 2 6 0 -0.625804 1.305992 0.000000 3 6 0 0.000000 1.201939 1.247525 4 6 0 0.000000 -1.201939 -1.247525 5 6 0 0.625804 -1.305992 0.000000 6 6 0 0.000000 -1.201939 1.247525 7 1 0 -0.653200 1.293836 -2.102321 8 1 0 -1.684278 1.079661 0.000000 9 1 0 1.684278 -1.079661 0.000000 10 1 0 -1.066094 -1.189484 1.406984 11 1 0 0.653200 -1.293836 2.102321 12 1 0 1.066094 1.189484 -1.406984 13 1 0 -0.653200 1.293836 2.102321 14 1 0 1.066094 1.189484 1.406984 15 1 0 -1.066094 -1.189484 -1.406984 16 1 0 0.653200 -1.293836 -2.102321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2971195 3.4497078 2.1983282 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7680799502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000416 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579397352 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029247026 -0.024617773 -0.001903492 2 6 -0.011323539 0.026926410 0.007996421 3 6 -0.008779395 -0.024825294 0.027779013 4 6 0.008779395 0.024825294 -0.027779013 5 6 0.011323539 -0.026926410 -0.007996421 6 6 0.029247026 0.024617773 0.001903492 7 1 -0.000882682 0.009548947 0.002807895 8 1 0.015356919 0.003346095 -0.010566000 9 1 -0.015356919 -0.003346095 0.010566000 10 1 -0.008249369 0.003906306 0.010211694 11 1 0.000882682 -0.009548947 -0.002807895 12 1 0.008249369 -0.003906306 -0.010211694 13 1 -0.002875803 0.009569155 -0.000082563 14 1 0.012451566 -0.003948912 -0.004117596 15 1 -0.012451566 0.003948912 0.004117596 16 1 0.002875803 -0.009569155 0.000082563 ------------------------------------------------------------------- Cartesian Forces: Max 0.029247026 RMS 0.014113872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016807456 RMS 0.005723268 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00437 0.00884 0.00921 0.01518 0.01618 Eigenvalues --- 0.01625 0.02204 0.02215 0.02220 0.02221 Eigenvalues --- 0.02675 0.02749 0.03040 0.03475 0.06251 Eigenvalues --- 0.06900 0.09773 0.09983 0.10036 0.11664 Eigenvalues --- 0.11717 0.12476 0.13440 0.13657 0.14905 Eigenvalues --- 0.14921 0.17687 0.21616 0.34428 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34624 0.35491 0.37209 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D10 D25 1 0.23101 0.23101 0.22176 0.22176 0.22176 D9 D30 D11 D26 D15 1 0.22176 0.22021 0.22021 0.22021 0.22021 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03533 -0.03533 0.00000 0.01625 2 R2 -0.65755 0.65755 -0.01454 0.00884 3 R3 0.00178 -0.00178 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00503 0.01518 5 R5 -0.03533 0.03533 0.00000 0.01618 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65755 -0.65755 0.00000 0.02204 8 R8 -0.00178 0.00178 0.00000 0.02215 9 R9 -0.00130 0.00130 -0.00281 0.02220 10 R10 -0.03533 0.03533 0.00000 0.02221 11 R11 -0.00130 0.00130 0.00000 0.02675 12 R12 -0.00178 0.00178 -0.00065 0.02749 13 R13 0.03533 -0.03533 0.00000 0.03040 14 R14 0.00000 0.00000 0.00000 0.03475 15 R15 0.00130 -0.00130 0.00000 0.06251 16 R16 0.00178 -0.00178 -0.01414 0.06900 17 A1 0.07696 -0.07696 0.00541 0.09773 18 A2 0.00779 -0.00779 0.00000 0.09983 19 A3 -0.00072 0.00072 0.00000 0.10036 20 A4 -0.01741 0.01741 0.00000 0.11664 21 A5 -0.00105 0.00105 0.00000 0.11717 22 A6 -0.01573 0.01573 0.00000 0.12476 23 A7 0.00000 0.00000 -0.00245 0.13440 24 A8 0.00982 -0.00982 0.00000 0.13657 25 A9 -0.00982 0.00982 0.00000 0.14905 26 A10 -0.07696 0.07696 0.00000 0.14921 27 A11 -0.00779 0.00779 0.00000 0.17687 28 A12 0.00072 -0.00072 0.00198 0.21616 29 A13 0.01741 -0.01741 -0.00325 0.34428 30 A14 0.00105 -0.00105 0.00000 0.34435 31 A15 0.01573 -0.01573 0.00000 0.34436 32 A16 -0.07696 0.07696 0.00000 0.34436 33 A17 0.00105 -0.00105 0.00000 0.34441 34 A18 0.01741 -0.01741 0.00000 0.34441 35 A19 0.00072 -0.00072 0.00000 0.34441 36 A20 -0.00779 0.00779 -0.00529 0.34519 37 A21 0.01573 -0.01573 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00465 0.34624 39 A23 -0.00982 0.00982 -0.01328 0.35491 40 A24 0.00982 -0.00982 0.00000 0.37209 41 A25 0.07696 -0.07696 0.00000 0.39079 42 A26 -0.00105 0.00105 0.00000 0.39079 43 A27 -0.01741 0.01741 0.000001000.00000 44 A28 -0.00072 0.00072 0.000001000.00000 45 A29 0.00779 -0.00779 0.000001000.00000 46 A30 -0.01573 0.01573 0.000001000.00000 47 D1 0.07062 -0.07062 0.000001000.00000 48 D2 0.07264 -0.07264 0.000001000.00000 49 D3 0.05330 -0.05330 0.000001000.00000 50 D4 0.05532 -0.05532 0.000001000.00000 51 D5 -0.00856 0.00856 0.000001000.00000 52 D6 -0.00654 0.00654 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.03739 0.000001000.00000 55 D9 0.08014 -0.08014 0.000001000.00000 56 D10 -0.08014 0.08014 0.000001000.00000 57 D11 -0.04275 0.04275 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.03739 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04275 -0.04275 0.000001000.00000 62 D16 0.07062 -0.07062 0.000001000.00000 63 D17 0.05330 -0.05330 0.000001000.00000 64 D18 -0.00856 0.00856 0.000001000.00000 65 D19 0.07264 -0.07264 0.000001000.00000 66 D20 0.05532 -0.05532 0.000001000.00000 67 D21 -0.00654 0.00654 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.03739 0.000001000.00000 70 D24 0.08014 -0.08014 0.000001000.00000 71 D25 -0.08014 0.08014 0.000001000.00000 72 D26 -0.04275 0.04275 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.03739 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04275 -0.04275 0.000001000.00000 77 D31 -0.07062 0.07062 0.000001000.00000 78 D32 -0.07264 0.07264 0.000001000.00000 79 D33 0.00856 -0.00856 0.000001000.00000 80 D34 0.00654 -0.00654 0.000001000.00000 81 D35 -0.05330 0.05330 0.000001000.00000 82 D36 -0.05532 0.05532 0.000001000.00000 83 D37 -0.07062 0.07062 0.000001000.00000 84 D38 0.00856 -0.00856 0.000001000.00000 85 D39 -0.05330 0.05330 0.000001000.00000 86 D40 -0.07264 0.07264 0.000001000.00000 87 D41 0.00654 -0.00654 0.000001000.00000 88 D42 -0.05532 0.05532 0.000001000.00000 RFO step: Lambda0=1.624891232D-02 Lambda=-1.38163866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03874242 RMS(Int)= 0.00149100 Iteration 2 RMS(Cart)= 0.00161391 RMS(Int)= 0.00064025 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00064025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064025 ClnCor: largest displacement from symmetrization is 9.65D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64479 -0.01245 0.00000 -0.01502 -0.01524 2.62956 R2 6.54727 -0.01681 0.00000 -0.18495 -0.18480 6.36247 R3 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R4 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R5 2.64479 -0.01245 0.00000 -0.01503 -0.01524 2.62956 R6 2.04544 -0.00412 0.00000 -0.00275 -0.00275 2.04270 R7 6.54727 -0.01681 0.00000 -0.18477 -0.18480 6.36247 R8 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R9 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R10 2.64479 -0.01245 0.00000 -0.01503 -0.01524 2.62956 R11 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R12 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R13 2.64479 -0.01245 0.00000 -0.01502 -0.01524 2.62956 R14 2.04544 -0.00412 0.00000 -0.00275 -0.00275 2.04270 R15 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R16 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 A1 0.93933 0.00184 0.00000 0.01248 0.01233 0.95167 A2 2.01401 0.00580 0.00000 0.02689 0.02550 2.03951 A3 2.18328 -0.00467 0.00000 -0.02750 -0.02880 2.15448 A4 2.25129 0.00494 0.00000 0.05136 0.05077 2.30206 A5 1.66946 -0.00095 0.00000 0.00829 0.00840 1.67786 A6 2.07391 -0.00231 0.00000 -0.01442 -0.01631 2.05760 A7 2.20071 0.00238 0.00000 -0.01356 -0.01383 2.18688 A8 2.00613 -0.00032 0.00000 0.00752 0.00764 2.01376 A9 2.00613 -0.00032 0.00000 0.00752 0.00764 2.01376 A10 0.93933 0.00184 0.00000 0.01246 0.01233 0.95167 A11 2.01401 0.00580 0.00000 0.02689 0.02550 2.03951 A12 2.18328 -0.00467 0.00000 -0.02750 -0.02880 2.15448 A13 2.25129 0.00494 0.00000 0.05137 0.05077 2.30206 A14 1.66946 -0.00095 0.00000 0.00829 0.00840 1.67786 A15 2.07391 -0.00231 0.00000 -0.01441 -0.01631 2.05760 A16 0.93933 0.00184 0.00000 0.01246 0.01233 0.95167 A17 1.66946 -0.00095 0.00000 0.00829 0.00840 1.67786 A18 2.25129 0.00494 0.00000 0.05137 0.05077 2.30206 A19 2.18328 -0.00467 0.00000 -0.02750 -0.02880 2.15448 A20 2.01401 0.00580 0.00000 0.02689 0.02550 2.03951 A21 2.07391 -0.00231 0.00000 -0.01441 -0.01631 2.05760 A22 2.20071 0.00238 0.00000 -0.01356 -0.01383 2.18688 A23 2.00613 -0.00032 0.00000 0.00752 0.00764 2.01376 A24 2.00613 -0.00032 0.00000 0.00752 0.00764 2.01376 A25 0.93933 0.00184 0.00000 0.01248 0.01233 0.95167 A26 1.66946 -0.00095 0.00000 0.00829 0.00840 1.67786 A27 2.25129 0.00494 0.00000 0.05136 0.05077 2.30206 A28 2.18328 -0.00467 0.00000 -0.02750 -0.02880 2.15448 A29 2.01401 0.00580 0.00000 0.02689 0.02550 2.03951 A30 2.07391 -0.00231 0.00000 -0.01442 -0.01631 2.05760 D1 1.01210 -0.00029 0.00000 -0.06507 -0.06568 0.94642 D2 -1.71320 -0.00508 0.00000 -0.07160 -0.07210 -1.78530 D3 3.12469 0.00277 0.00000 -0.01502 -0.01511 3.10959 D4 0.39940 -0.00202 0.00000 -0.02155 -0.02153 0.37787 D5 -0.18537 -0.00561 0.00000 -0.12065 -0.12026 -0.30563 D6 -2.91066 -0.01040 0.00000 -0.12717 -0.12668 -3.03735 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.87195 0.00627 0.00000 0.04987 0.05032 0.92227 D9 -1.47914 0.00649 0.00000 0.01429 0.01443 -1.46471 D10 1.47914 -0.00649 0.00000 -0.01429 -0.01443 1.46471 D11 -0.79050 -0.00022 0.00000 0.03558 0.03589 -0.75462 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.87195 -0.00627 0.00000 -0.04987 -0.05032 -0.92227 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.79050 0.00022 0.00000 -0.03558 -0.03589 0.75462 D16 -1.01210 0.00029 0.00000 0.06509 0.06568 -0.94642 D17 -3.12469 -0.00277 0.00000 0.01504 0.01511 -3.10959 D18 0.18537 0.00561 0.00000 0.12065 0.12026 0.30563 D19 1.71320 0.00508 0.00000 0.07162 0.07210 1.78530 D20 -0.39940 0.00202 0.00000 0.02156 0.02153 -0.37787 D21 2.91066 0.01040 0.00000 0.12717 0.12668 3.03735 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.87195 -0.00627 0.00000 -0.04986 -0.05032 -0.92227 D24 1.47914 -0.00649 0.00000 -0.01427 -0.01443 1.46471 D25 -1.47914 0.00649 0.00000 0.01427 0.01443 -1.46471 D26 0.79050 0.00022 0.00000 -0.03559 -0.03589 0.75462 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.87195 0.00627 0.00000 0.04986 0.05032 0.92227 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.79050 -0.00022 0.00000 0.03559 0.03589 -0.75462 D31 1.01210 -0.00029 0.00000 -0.06509 -0.06568 0.94642 D32 -1.71320 -0.00508 0.00000 -0.07162 -0.07210 -1.78530 D33 -0.18537 -0.00561 0.00000 -0.12065 -0.12026 -0.30563 D34 -2.91066 -0.01040 0.00000 -0.12717 -0.12668 -3.03735 D35 3.12469 0.00277 0.00000 -0.01504 -0.01511 3.10959 D36 0.39940 -0.00202 0.00000 -0.02156 -0.02153 0.37787 D37 -1.01210 0.00029 0.00000 0.06507 0.06568 -0.94642 D38 0.18537 0.00561 0.00000 0.12065 0.12026 0.30563 D39 -3.12469 -0.00277 0.00000 0.01502 0.01511 -3.10959 D40 1.71320 0.00508 0.00000 0.07160 0.07210 1.78530 D41 2.91066 0.01040 0.00000 0.12717 0.12668 3.03735 D42 -0.39940 0.00202 0.00000 0.02155 0.02153 -0.37787 Item Value Threshold Converged? Maximum Force 0.016807 0.000450 NO RMS Force 0.005723 0.000300 NO Maximum Displacement 0.100053 0.001800 NO RMS Displacement 0.038739 0.001200 NO Predicted change in Energy=-1.859105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631276 0.173921 0.377691 2 6 0 1.128449 -0.409945 -0.780990 3 6 0 0.228064 0.188148 -1.657271 4 6 0 -0.228064 -0.188148 1.657271 5 6 0 -1.128449 0.409945 0.780990 6 6 0 -1.631276 -0.173921 -0.377691 7 1 0 2.299409 -0.424797 0.973786 8 1 0 1.145344 -1.490590 -0.800195 9 1 0 -1.145344 1.490590 0.800195 10 1 0 -1.591706 -1.231115 -0.574304 11 1 0 -2.299409 0.424797 -0.973786 12 1 0 1.591706 1.231115 0.574304 13 1 0 -0.095460 -0.400516 -2.499294 14 1 0 0.037140 1.246877 -1.680154 15 1 0 -0.037140 -1.246877 1.680154 16 1 0 0.095460 0.400516 2.499294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391501 0.000000 3 C 2.471897 1.391501 0.000000 4 C 2.285949 2.799006 3.366873 0.000000 5 C 2.799006 2.864540 2.799006 1.391501 0.000000 6 C 3.366873 2.799006 2.285949 2.471897 1.391501 7 H 1.077124 2.109647 3.404208 2.628930 3.533295 8 H 2.096221 1.080948 2.096221 3.101894 3.358915 9 H 3.101894 3.358915 3.101894 2.096221 1.080948 10 H 3.642531 2.848909 2.549253 2.815533 2.178189 11 H 4.164098 3.533295 2.628930 3.404208 2.109647 12 H 1.076049 2.178189 2.815533 2.549253 2.848909 13 H 3.404208 2.109647 1.077124 4.164098 3.533295 14 H 2.815533 2.178189 1.076049 3.642531 2.848909 15 H 2.549253 2.848909 3.642531 1.076049 2.178189 16 H 2.628930 3.533295 4.164098 1.077124 2.109647 6 7 8 9 10 6 C 0.000000 7 H 4.164098 0.000000 8 H 3.101894 2.369555 0.000000 9 H 2.096221 3.945271 4.086066 0.000000 10 H 1.076049 4.264682 2.758586 3.081586 0.000000 11 H 1.077124 5.065963 3.945271 2.369555 1.844580 12 H 3.642531 1.844580 3.081586 2.758586 4.185212 13 H 2.628930 4.218800 2.369555 3.945271 2.575701 14 H 2.549253 3.867267 3.081586 2.758586 3.164884 15 H 2.815533 2.575701 2.758586 3.081586 2.738523 16 H 3.404208 2.804587 3.945271 2.369555 3.867267 11 12 13 14 15 11 H 0.000000 12 H 4.264682 0.000000 13 H 2.804587 3.867267 0.000000 14 H 2.575701 2.738523 1.844580 0.000000 15 H 3.867267 3.164884 4.264682 4.185212 0.000000 16 H 4.218800 2.575701 5.065963 4.264682 1.844580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.142974 -1.235948 2 6 0 -0.622145 1.290090 0.000000 3 6 0 0.000000 1.142974 1.235948 4 6 0 0.000000 -1.142974 -1.235948 5 6 0 0.622145 -1.290090 0.000000 6 6 0 0.000000 -1.142974 1.235948 7 1 0 -0.619731 1.257919 -2.109400 8 1 0 -1.693096 1.143420 0.000000 9 1 0 1.693096 -1.143420 0.000000 10 1 0 -1.067462 -1.168182 1.369261 11 1 0 0.619731 -1.257919 2.109400 12 1 0 1.067462 1.168182 -1.369261 13 1 0 -0.619731 1.257919 2.109400 14 1 0 1.067462 1.168182 1.369261 15 1 0 -1.067462 -1.168182 -1.369261 16 1 0 0.619731 -1.257919 -2.109400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747943 3.6522241 2.2920404 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8775720890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001842 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597580326 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022751083 -0.015861516 0.000105104 2 6 -0.005994913 0.013767660 0.004230058 3 6 -0.008290134 -0.016008135 0.021076617 4 6 0.008290134 0.016008135 -0.021076617 5 6 0.005994913 -0.013767660 -0.004230058 6 6 0.022751083 0.015861516 -0.000105104 7 1 -0.000101017 0.006594825 0.001971149 8 1 0.011585733 0.003056818 -0.007967594 9 1 -0.011585733 -0.003056818 0.007967594 10 1 -0.006537784 0.002726484 0.007061154 11 1 0.000101017 -0.006594825 -0.001971149 12 1 0.006537784 -0.002726484 -0.007061154 13 1 -0.001835152 0.006612407 -0.000543723 14 1 0.008906139 -0.002750497 -0.003626525 15 1 -0.008906139 0.002750497 0.003626525 16 1 0.001835152 -0.006612407 0.000543723 ------------------------------------------------------------------- Cartesian Forces: Max 0.022751083 RMS 0.009754710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011952643 RMS 0.003942867 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00443 0.00896 0.01161 0.01457 0.01523 Eigenvalues --- 0.01622 0.02172 0.02185 0.02185 0.02243 Eigenvalues --- 0.02574 0.02702 0.03096 0.03476 0.06072 Eigenvalues --- 0.06792 0.09412 0.09621 0.09724 0.11518 Eigenvalues --- 0.12178 0.12321 0.13280 0.13679 0.14906 Eigenvalues --- 0.14917 0.17787 0.21521 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34598 0.34622 0.35586 0.37368 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D9 1 0.23446 0.23446 0.22172 0.22172 0.22172 D25 D15 D26 D11 D30 1 0.22172 0.22128 0.22128 0.22128 0.22128 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03385 -0.00546 0.00000 0.01457 2 R2 -0.65779 0.65996 0.00000 0.00896 3 R3 0.00178 0.00000 -0.02241 0.01161 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03385 0.00546 0.00854 0.01523 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65779 -0.65996 0.00000 0.02172 8 R8 -0.00178 0.00000 0.00000 0.02185 9 R9 -0.00130 0.00000 0.00000 0.02185 10 R10 -0.03385 0.00546 -0.00503 0.02243 11 R11 -0.00130 0.00000 0.00000 0.02574 12 R12 -0.00178 0.00000 0.00094 0.02702 13 R13 0.03385 -0.00546 0.00000 0.03096 14 R14 0.00000 0.00000 0.00000 0.03476 15 R15 0.00130 0.00000 0.00000 0.06072 16 R16 0.00178 0.00000 -0.02021 0.06792 17 A1 0.07602 -0.07955 0.00645 0.09412 18 A2 0.00604 -0.00460 0.00000 0.09621 19 A3 -0.00431 0.00913 0.00000 0.09724 20 A4 -0.01685 0.01007 0.00000 0.11518 21 A5 0.00126 0.00418 0.00000 0.12178 22 A6 -0.01600 0.01205 0.00000 0.12321 23 A7 0.00000 0.00000 -0.00334 0.13280 24 A8 0.01009 0.00009 0.00000 0.13679 25 A9 -0.01009 -0.00009 0.00000 0.14906 26 A10 -0.07602 0.07955 0.00000 0.14917 27 A11 -0.00604 0.00460 0.00000 0.17787 28 A12 0.00431 -0.00913 -0.00007 0.21521 29 A13 0.01685 -0.01007 -0.00313 0.34433 30 A14 -0.00126 -0.00418 0.00000 0.34436 31 A15 0.01600 -0.01205 0.00000 0.34436 32 A16 -0.07602 0.07955 0.00000 0.34436 33 A17 -0.00126 -0.00418 0.00000 0.34441 34 A18 0.01685 -0.01007 0.00000 0.34441 35 A19 0.00431 -0.00913 0.00000 0.34441 36 A20 -0.00604 0.00460 -0.00679 0.34518 37 A21 0.01600 -0.01205 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00604 0.34622 39 A23 -0.01009 -0.00009 -0.01460 0.35586 40 A24 0.01009 0.00009 0.00000 0.37368 41 A25 0.07602 -0.07955 0.00000 0.39079 42 A26 0.00126 0.00418 0.00000 0.39079 43 A27 -0.01685 0.01007 0.000001000.00000 44 A28 -0.00431 0.00913 0.000001000.00000 45 A29 0.00604 -0.00460 0.000001000.00000 46 A30 -0.01600 0.01205 0.000001000.00000 47 D1 0.06830 -0.06529 0.000001000.00000 48 D2 0.07038 -0.06527 0.000001000.00000 49 D3 0.05431 -0.06087 0.000001000.00000 50 D4 0.05639 -0.06085 0.000001000.00000 51 D5 -0.00855 0.01114 0.000001000.00000 52 D6 -0.00647 0.01116 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.04064 0.000001000.00000 55 D9 0.08222 -0.07880 0.000001000.00000 56 D10 -0.08222 0.07880 0.000001000.00000 57 D11 -0.04483 0.03816 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.04064 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04483 -0.03816 0.000001000.00000 62 D16 0.06830 -0.06529 0.000001000.00000 63 D17 0.05431 -0.06087 0.000001000.00000 64 D18 -0.00855 0.01114 0.000001000.00000 65 D19 0.07038 -0.06527 0.000001000.00000 66 D20 0.05639 -0.06085 0.000001000.00000 67 D21 -0.00647 0.01116 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.04064 0.000001000.00000 70 D24 0.08222 -0.07880 0.000001000.00000 71 D25 -0.08222 0.07880 0.000001000.00000 72 D26 -0.04483 0.03816 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.04064 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04483 -0.03816 0.000001000.00000 77 D31 -0.06830 0.06529 0.000001000.00000 78 D32 -0.07038 0.06527 0.000001000.00000 79 D33 0.00855 -0.01114 0.000001000.00000 80 D34 0.00647 -0.01116 0.000001000.00000 81 D35 -0.05431 0.06087 0.000001000.00000 82 D36 -0.05639 0.06085 0.000001000.00000 83 D37 -0.06830 0.06529 0.000001000.00000 84 D38 0.00855 -0.01114 0.000001000.00000 85 D39 -0.05431 0.06087 0.000001000.00000 86 D40 -0.07038 0.06527 0.000001000.00000 87 D41 0.00647 -0.01116 0.000001000.00000 88 D42 -0.05639 0.06085 0.000001000.00000 RFO step: Lambda0=1.456636926D-02 Lambda=-2.28197997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.04058228 RMS(Int)= 0.00185759 Iteration 2 RMS(Cart)= 0.00213835 RMS(Int)= 0.00072443 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00072443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072443 ClnCor: largest displacement from symmetrization is 1.69D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62956 -0.00668 0.00000 -0.01265 -0.01237 2.61719 R2 6.36247 -0.01195 0.00000 -0.17388 -0.17408 6.18839 R3 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R4 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02835 R5 2.62956 -0.00668 0.00000 -0.01264 -0.01237 2.61719 R6 2.04270 -0.00273 0.00000 -0.00407 -0.00407 2.03862 R7 6.36247 -0.01195 0.00000 -0.17420 -0.17408 6.18839 R8 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R9 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02835 R10 2.62956 -0.00668 0.00000 -0.01264 -0.01237 2.61719 R11 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02835 R12 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R13 2.62956 -0.00668 0.00000 -0.01265 -0.01237 2.61719 R14 2.04270 -0.00273 0.00000 -0.00407 -0.00407 2.03862 R15 2.03344 -0.00421 0.00000 -0.00508 -0.00508 2.02835 R16 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 A1 0.95167 0.00182 0.00000 0.01784 0.01779 0.96946 A2 2.03951 0.00369 0.00000 0.02933 0.02731 2.06682 A3 2.15448 -0.00345 0.00000 -0.03326 -0.03461 2.11987 A4 2.30206 0.00394 0.00000 0.05731 0.05646 2.35852 A5 1.67786 -0.00094 0.00000 0.00298 0.00324 1.68111 A6 2.05760 -0.00179 0.00000 -0.02170 -0.02338 2.03421 A7 2.18688 -0.00073 0.00000 -0.02796 -0.02758 2.15930 A8 2.01376 0.00087 0.00000 0.01570 0.01556 2.02932 A9 2.01376 0.00087 0.00000 0.01570 0.01556 2.02932 A10 0.95167 0.00182 0.00000 0.01788 0.01779 0.96946 A11 2.03951 0.00369 0.00000 0.02934 0.02731 2.06682 A12 2.15448 -0.00345 0.00000 -0.03327 -0.03461 2.11987 A13 2.30206 0.00394 0.00000 0.05730 0.05646 2.35852 A14 1.67786 -0.00094 0.00000 0.00297 0.00324 1.68111 A15 2.05760 -0.00179 0.00000 -0.02170 -0.02338 2.03421 A16 0.95167 0.00182 0.00000 0.01788 0.01779 0.96946 A17 1.67786 -0.00094 0.00000 0.00297 0.00324 1.68111 A18 2.30206 0.00394 0.00000 0.05730 0.05646 2.35852 A19 2.15448 -0.00345 0.00000 -0.03327 -0.03461 2.11987 A20 2.03951 0.00369 0.00000 0.02934 0.02731 2.06682 A21 2.05760 -0.00179 0.00000 -0.02170 -0.02338 2.03421 A22 2.18688 -0.00073 0.00000 -0.02796 -0.02758 2.15930 A23 2.01376 0.00087 0.00000 0.01570 0.01556 2.02932 A24 2.01376 0.00087 0.00000 0.01570 0.01556 2.02932 A25 0.95167 0.00182 0.00000 0.01784 0.01779 0.96946 A26 1.67786 -0.00094 0.00000 0.00298 0.00324 1.68111 A27 2.30206 0.00394 0.00000 0.05731 0.05646 2.35852 A28 2.15448 -0.00345 0.00000 -0.03326 -0.03461 2.11987 A29 2.03951 0.00369 0.00000 0.02933 0.02731 2.06682 A30 2.05760 -0.00179 0.00000 -0.02170 -0.02338 2.03421 D1 0.94642 -0.00115 0.00000 -0.06325 -0.06373 0.88269 D2 -1.78530 -0.00424 0.00000 -0.07771 -0.07833 -1.86363 D3 3.10959 0.00203 0.00000 -0.00536 -0.00505 3.10454 D4 0.37787 -0.00105 0.00000 -0.01981 -0.01965 0.35822 D5 -0.30563 -0.00473 0.00000 -0.11665 -0.11608 -0.42171 D6 -3.03735 -0.00782 0.00000 -0.13111 -0.13068 3.11516 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.92227 0.00443 0.00000 0.05266 0.05318 0.97545 D9 -1.46471 0.00452 0.00000 0.02257 0.02313 -1.44158 D10 1.46471 -0.00452 0.00000 -0.02257 -0.02313 1.44158 D11 -0.75462 -0.00009 0.00000 0.03009 0.03005 -0.72457 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92227 -0.00443 0.00000 -0.05266 -0.05318 -0.97545 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75462 0.00009 0.00000 -0.03009 -0.03005 0.72457 D16 -0.94642 0.00115 0.00000 0.06322 0.06373 -0.88269 D17 -3.10959 -0.00203 0.00000 0.00533 0.00505 -3.10454 D18 0.30563 0.00473 0.00000 0.11666 0.11608 0.42171 D19 1.78530 0.00424 0.00000 0.07768 0.07833 1.86363 D20 -0.37787 0.00105 0.00000 0.01978 0.01965 -0.35822 D21 3.03735 0.00782 0.00000 0.13112 0.13068 -3.11516 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92227 -0.00443 0.00000 -0.05268 -0.05318 -0.97545 D24 1.46471 -0.00452 0.00000 -0.02261 -0.02313 1.44158 D25 -1.46471 0.00452 0.00000 0.02261 0.02313 -1.44158 D26 0.75462 0.00009 0.00000 -0.03007 -0.03005 0.72457 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.92227 0.00443 0.00000 0.05268 0.05318 0.97545 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75462 -0.00009 0.00000 0.03007 0.03005 -0.72457 D31 0.94642 -0.00115 0.00000 -0.06322 -0.06373 0.88269 D32 -1.78530 -0.00424 0.00000 -0.07768 -0.07833 -1.86363 D33 -0.30563 -0.00473 0.00000 -0.11666 -0.11608 -0.42171 D34 -3.03735 -0.00782 0.00000 -0.13112 -0.13068 3.11516 D35 3.10959 0.00203 0.00000 -0.00533 -0.00505 3.10454 D36 0.37787 -0.00105 0.00000 -0.01978 -0.01965 0.35822 D37 -0.94642 0.00115 0.00000 0.06325 0.06373 -0.88269 D38 0.30563 0.00473 0.00000 0.11665 0.11608 0.42171 D39 -3.10959 -0.00203 0.00000 0.00536 0.00505 -3.10454 D40 1.78530 0.00424 0.00000 0.07771 0.07833 1.86363 D41 3.03735 0.00782 0.00000 0.13111 0.13068 -3.11516 D42 -0.37787 0.00105 0.00000 0.01981 0.01965 -0.35822 Item Value Threshold Converged? Maximum Force 0.011953 0.000450 NO RMS Force 0.003943 0.000300 NO Maximum Displacement 0.094267 0.001800 NO RMS Displacement 0.040282 0.001200 NO Predicted change in Energy=-1.349931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582015 0.152565 0.393647 2 6 0 1.117753 -0.430298 -0.773757 3 6 0 0.195498 0.166622 -1.617104 4 6 0 -0.195498 -0.166622 1.617104 5 6 0 -1.117753 0.430298 0.773757 6 6 0 -1.582015 -0.152565 -0.393647 7 1 0 2.272329 -0.401995 1.002854 8 1 0 1.195228 -1.504579 -0.834691 9 1 0 -1.195228 1.504579 0.834691 10 1 0 -1.567054 -1.216755 -0.532838 11 1 0 -2.272329 0.401995 -1.002854 12 1 0 1.567054 1.216755 0.532838 13 1 0 -0.132107 -0.377616 -2.484100 14 1 0 0.067038 1.231964 -1.642510 15 1 0 -0.067038 -1.231964 1.642510 16 1 0 0.132107 0.377616 2.484100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384955 0.000000 3 C 2.442488 1.384955 0.000000 4 C 2.181348 2.740505 3.274756 0.000000 5 C 2.740505 2.851826 2.740505 1.384955 0.000000 6 C 3.274756 2.740505 2.181348 2.442488 1.384955 7 H 1.074804 2.119008 3.391273 2.553992 3.498264 8 H 2.098700 1.078794 2.098700 3.120183 3.417709 9 H 3.120183 3.417709 3.120183 2.098700 1.078794 10 H 3.556691 2.807979 2.489167 2.757933 2.149848 11 H 4.107116 3.498264 2.553992 3.391273 2.119008 12 H 1.073359 2.149848 2.757933 2.489167 2.807979 13 H 3.391273 2.119008 1.074804 4.107116 3.498264 14 H 2.757933 2.149848 1.073359 3.556691 2.807979 15 H 2.489167 2.807979 3.556691 1.073359 2.149848 16 H 2.553992 3.498264 4.107116 1.074804 2.119008 6 7 8 9 10 6 C 0.000000 7 H 4.107116 0.000000 8 H 3.120183 2.398419 0.000000 9 H 2.098700 3.960714 4.190006 0.000000 10 H 1.073359 4.214623 2.793593 3.068232 0.000000 11 H 1.074804 5.032215 3.960714 2.398419 1.827205 12 H 3.556691 1.827205 3.068232 2.793593 4.108560 13 H 2.553992 4.235653 2.398419 3.960714 2.563328 14 H 2.489167 3.811965 3.068232 2.793593 3.146085 15 H 2.757933 2.563328 2.793593 3.068232 2.642427 16 H 3.391273 2.717064 3.960714 2.398419 3.811965 11 12 13 14 15 11 H 0.000000 12 H 4.214623 0.000000 13 H 2.717064 3.811965 0.000000 14 H 2.563328 2.642427 1.827205 0.000000 15 H 3.811965 3.146085 4.214623 4.108560 0.000000 16 H 4.235653 2.563328 5.032215 4.214623 1.827205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.090674 -1.221244 2 6 0 -0.624597 1.281837 0.000000 3 6 0 0.000000 1.090674 1.221244 4 6 0 0.000000 -1.090674 -1.221244 5 6 0 0.624597 -1.281837 0.000000 6 6 0 0.000000 -1.090674 1.221244 7 1 0 -0.576048 1.230357 -2.117826 8 1 0 -1.701727 1.221951 0.000000 9 1 0 1.701727 -1.221951 0.000000 10 1 0 -1.066687 -1.156132 1.321213 11 1 0 0.576048 -1.230357 2.117826 12 1 0 1.066687 1.156132 -1.321213 13 1 0 -0.576048 1.230357 2.117826 14 1 0 1.066687 1.156132 1.321213 15 1 0 -1.066687 -1.156132 -1.321213 16 1 0 0.576048 -1.230357 -2.117826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4706279 3.8240203 2.3779286 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7409727289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002147 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610744385 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014816940 -0.008296754 0.002388966 2 6 -0.001025512 0.002775605 0.000726549 3 6 -0.007554640 -0.008370386 0.012920877 4 6 0.007554640 0.008370386 -0.012920877 5 6 0.001025512 -0.002775605 -0.000726549 6 6 0.014816940 0.008296754 -0.002388966 7 1 0.000673680 0.003195224 0.001081652 8 1 0.007503432 0.002029697 -0.005159816 9 1 -0.007503432 -0.002029697 0.005159816 10 1 -0.004270695 0.000497505 0.003544835 11 1 -0.000673680 -0.003195224 -0.001081652 12 1 0.004270695 -0.000497505 -0.003544835 13 1 -0.000750586 0.003209665 -0.000983843 14 1 0.004828204 -0.000503158 -0.002736325 15 1 -0.004828204 0.000503158 0.002736325 16 1 0.000750586 -0.003209665 0.000983843 ------------------------------------------------------------------- Cartesian Forces: Max 0.014816940 RMS 0.005665206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006457307 RMS 0.002181112 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00448 0.00870 0.01412 0.01444 0.01553 Eigenvalues --- 0.01623 0.02151 0.02161 0.02164 0.02225 Eigenvalues --- 0.02544 0.02712 0.03203 0.03485 0.05910 Eigenvalues --- 0.06647 0.09055 0.09069 0.09283 0.11328 Eigenvalues --- 0.12161 0.12530 0.13120 0.14007 0.14905 Eigenvalues --- 0.14918 0.17876 0.21382 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34529 0.34598 0.34620 0.35752 0.37351 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.23961 0.23961 0.22288 0.22288 0.22288 D15 D24 D10 D25 D9 1 0.22288 0.22226 0.22226 0.22226 0.22226 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9961 Tangent TS vect // Eig F Eigenval 1 R1 0.03205 -0.00603 0.00000 0.01444 2 R2 -0.65731 0.65646 0.00000 0.00870 3 R3 0.00178 0.00000 -0.01286 0.01412 4 R4 0.00130 0.00000 0.00000 0.00448 5 R5 -0.03205 0.00603 -0.01087 0.01553 6 R6 0.00000 0.00000 0.00000 0.01623 7 R7 0.65731 -0.65646 0.00000 0.02151 8 R8 -0.00178 0.00000 0.00000 0.02161 9 R9 -0.00130 0.00000 0.00000 0.02164 10 R10 -0.03205 0.00603 -0.00200 0.02225 11 R11 -0.00130 0.00000 0.00000 0.02544 12 R12 -0.00178 0.00000 0.00073 0.02712 13 R13 0.03205 -0.00603 0.00000 0.03203 14 R14 0.00000 0.00000 0.00000 0.03485 15 R15 0.00130 0.00000 0.00000 0.05910 16 R16 0.00178 0.00000 -0.01002 0.06647 17 A1 0.07526 -0.07853 0.00280 0.09055 18 A2 0.00387 -0.00752 0.00000 0.09069 19 A3 -0.00794 0.00650 0.00000 0.09283 20 A4 -0.01692 0.01413 0.00000 0.11328 21 A5 0.00395 0.00968 0.00000 0.12161 22 A6 -0.01638 0.01601 0.00000 0.12530 23 A7 0.00000 0.00000 -0.00182 0.13120 24 A8 0.01008 0.00012 0.00000 0.14007 25 A9 -0.01008 -0.00012 0.00000 0.14905 26 A10 -0.07526 0.07853 0.00000 0.14918 27 A11 -0.00387 0.00752 0.00000 0.17876 28 A12 0.00794 -0.00650 -0.00186 0.21382 29 A13 0.01692 -0.01413 -0.00062 0.34436 30 A14 -0.00395 -0.00968 0.00000 0.34436 31 A15 0.01638 -0.01601 0.00000 0.34436 32 A16 -0.07526 0.07853 0.00000 0.34436 33 A17 -0.00395 -0.00968 0.00000 0.34441 34 A18 0.01692 -0.01413 0.00000 0.34441 35 A19 0.00794 -0.00650 0.00000 0.34441 36 A20 -0.00387 0.00752 -0.00163 0.34529 37 A21 0.01638 -0.01601 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00229 0.34620 39 A23 -0.01008 -0.00012 -0.00267 0.35752 40 A24 0.01008 0.00012 0.00000 0.37351 41 A25 0.07526 -0.07853 0.00000 0.39079 42 A26 0.00395 0.00968 0.00000 0.39079 43 A27 -0.01692 0.01413 0.000001000.00000 44 A28 -0.00794 0.00650 0.000001000.00000 45 A29 0.00387 -0.00752 0.000001000.00000 46 A30 -0.01638 0.01601 0.000001000.00000 47 D1 0.06639 -0.06349 0.000001000.00000 48 D2 0.06847 -0.06347 0.000001000.00000 49 D3 0.05582 -0.05520 0.000001000.00000 50 D4 0.05789 -0.05518 0.000001000.00000 51 D5 -0.00818 -0.00745 0.000001000.00000 52 D6 -0.00610 -0.00743 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03785 -0.02687 0.000001000.00000 55 D9 0.08493 -0.09196 0.000001000.00000 56 D10 -0.08493 0.09196 0.000001000.00000 57 D11 -0.04707 0.06509 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03785 0.02687 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04707 -0.06509 0.000001000.00000 62 D16 0.06639 -0.06349 0.000001000.00000 63 D17 0.05582 -0.05520 0.000001000.00000 64 D18 -0.00818 -0.00745 0.000001000.00000 65 D19 0.06847 -0.06347 0.000001000.00000 66 D20 0.05789 -0.05518 0.000001000.00000 67 D21 -0.00610 -0.00743 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03785 -0.02687 0.000001000.00000 70 D24 0.08493 -0.09196 0.000001000.00000 71 D25 -0.08493 0.09196 0.000001000.00000 72 D26 -0.04707 0.06509 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03785 0.02687 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04707 -0.06509 0.000001000.00000 77 D31 -0.06639 0.06349 0.000001000.00000 78 D32 -0.06847 0.06347 0.000001000.00000 79 D33 0.00818 0.00745 0.000001000.00000 80 D34 0.00610 0.00743 0.000001000.00000 81 D35 -0.05582 0.05520 0.000001000.00000 82 D36 -0.05789 0.05518 0.000001000.00000 83 D37 -0.06639 0.06349 0.000001000.00000 84 D38 0.00818 0.00745 0.000001000.00000 85 D39 -0.05582 0.05520 0.000001000.00000 86 D40 -0.06847 0.06347 0.000001000.00000 87 D41 0.00610 0.00743 0.000001000.00000 88 D42 -0.05789 0.05518 0.000001000.00000 RFO step: Lambda0=1.444363074D-02 Lambda=-1.21382205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.04435984 RMS(Int)= 0.00225461 Iteration 2 RMS(Cart)= 0.00294267 RMS(Int)= 0.00078787 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00078785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078785 ClnCor: largest displacement from symmetrization is 2.60D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61719 -0.00117 0.00000 0.00267 0.00294 2.62013 R2 6.18839 -0.00646 0.00000 -0.16931 -0.16949 6.01891 R3 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 R4 2.02835 -0.00101 0.00000 0.00153 0.00153 2.02988 R5 2.61719 -0.00117 0.00000 0.00267 0.00294 2.62013 R6 2.03862 -0.00119 0.00000 -0.00266 -0.00266 2.03596 R7 6.18839 -0.00646 0.00000 -0.16979 -0.16949 6.01891 R8 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 R9 2.02835 -0.00101 0.00000 0.00153 0.00153 2.02988 R10 2.61719 -0.00117 0.00000 0.00267 0.00294 2.62013 R11 2.02835 -0.00101 0.00000 0.00153 0.00153 2.02988 R12 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 R13 2.61719 -0.00117 0.00000 0.00267 0.00294 2.62013 R14 2.03862 -0.00119 0.00000 -0.00266 -0.00266 2.03596 R15 2.02835 -0.00101 0.00000 0.00153 0.00153 2.02988 R16 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 A1 0.96946 0.00139 0.00000 0.02813 0.02774 0.99720 A2 2.06682 0.00155 0.00000 0.01495 0.01244 2.07925 A3 2.11987 -0.00181 0.00000 -0.02722 -0.02855 2.09131 A4 2.35852 0.00277 0.00000 0.06548 0.06500 2.42352 A5 1.68111 -0.00084 0.00000 -0.00481 -0.00455 1.67655 A6 2.03421 -0.00115 0.00000 -0.02572 -0.02748 2.00673 A7 2.15930 -0.00208 0.00000 -0.03248 -0.03207 2.12723 A8 2.02932 0.00120 0.00000 0.01681 0.01667 2.04600 A9 2.02932 0.00120 0.00000 0.01681 0.01667 2.04600 A10 0.96946 0.00139 0.00000 0.02818 0.02774 0.99720 A11 2.06682 0.00155 0.00000 0.01496 0.01244 2.07925 A12 2.11987 -0.00181 0.00000 -0.02722 -0.02855 2.09131 A13 2.35852 0.00277 0.00000 0.06547 0.06500 2.42352 A14 1.68111 -0.00084 0.00000 -0.00481 -0.00455 1.67655 A15 2.03421 -0.00115 0.00000 -0.02573 -0.02748 2.00673 A16 0.96946 0.00139 0.00000 0.02818 0.02774 0.99720 A17 1.68111 -0.00084 0.00000 -0.00481 -0.00455 1.67655 A18 2.35852 0.00277 0.00000 0.06547 0.06500 2.42352 A19 2.11987 -0.00181 0.00000 -0.02722 -0.02855 2.09131 A20 2.06682 0.00155 0.00000 0.01496 0.01244 2.07925 A21 2.03421 -0.00115 0.00000 -0.02573 -0.02748 2.00673 A22 2.15930 -0.00208 0.00000 -0.03248 -0.03207 2.12723 A23 2.02932 0.00120 0.00000 0.01681 0.01667 2.04600 A24 2.02932 0.00120 0.00000 0.01681 0.01667 2.04600 A25 0.96946 0.00139 0.00000 0.02813 0.02774 0.99720 A26 1.68111 -0.00084 0.00000 -0.00481 -0.00455 1.67655 A27 2.35852 0.00277 0.00000 0.06548 0.06500 2.42352 A28 2.11987 -0.00181 0.00000 -0.02722 -0.02855 2.09131 A29 2.06682 0.00155 0.00000 0.01495 0.01244 2.07925 A30 2.03421 -0.00115 0.00000 -0.02572 -0.02748 2.00673 D1 0.88269 -0.00199 0.00000 -0.09074 -0.09108 0.79160 D2 -1.86363 -0.00327 0.00000 -0.09867 -0.09916 -1.96279 D3 3.10454 0.00092 0.00000 -0.01296 -0.01285 3.09169 D4 0.35822 -0.00036 0.00000 -0.02089 -0.02093 0.33730 D5 -0.42171 -0.00349 0.00000 -0.13070 -0.13004 -0.55174 D6 3.11516 -0.00477 0.00000 -0.13863 -0.13811 2.97705 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.97545 0.00210 0.00000 0.03990 0.04048 1.01592 D9 -1.44158 0.00209 0.00000 0.01203 0.01271 -1.42887 D10 1.44158 -0.00209 0.00000 -0.01203 -0.01271 1.42887 D11 -0.72457 0.00001 0.00000 0.02787 0.02777 -0.69680 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.97545 -0.00210 0.00000 -0.03990 -0.04048 -1.01592 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72457 -0.00001 0.00000 -0.02787 -0.02777 0.69680 D16 -0.88269 0.00199 0.00000 0.09069 0.09108 -0.79160 D17 -3.10454 -0.00092 0.00000 0.01292 0.01285 -3.09169 D18 0.42171 0.00349 0.00000 0.13070 0.13004 0.55174 D19 1.86363 0.00327 0.00000 0.09862 0.09916 1.96279 D20 -0.35822 0.00036 0.00000 0.02084 0.02093 -0.33730 D21 -3.11516 0.00477 0.00000 0.13862 0.13811 -2.97705 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97545 -0.00210 0.00000 -0.03992 -0.04048 -1.01592 D24 1.44158 -0.00209 0.00000 -0.01209 -0.01271 1.42887 D25 -1.44158 0.00209 0.00000 0.01209 0.01271 -1.42887 D26 0.72457 -0.00001 0.00000 -0.02783 -0.02777 0.69680 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97545 0.00210 0.00000 0.03992 0.04048 1.01592 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72457 0.00001 0.00000 0.02783 0.02777 -0.69680 D31 0.88269 -0.00199 0.00000 -0.09069 -0.09108 0.79160 D32 -1.86363 -0.00327 0.00000 -0.09862 -0.09916 -1.96279 D33 -0.42171 -0.00349 0.00000 -0.13070 -0.13004 -0.55174 D34 3.11516 -0.00477 0.00000 -0.13862 -0.13811 2.97705 D35 3.10454 0.00092 0.00000 -0.01292 -0.01285 3.09169 D36 0.35822 -0.00036 0.00000 -0.02084 -0.02093 0.33730 D37 -0.88269 0.00199 0.00000 0.09074 0.09108 -0.79160 D38 0.42171 0.00349 0.00000 0.13070 0.13004 0.55174 D39 -3.10454 -0.00092 0.00000 0.01296 0.01285 -3.09169 D40 1.86363 0.00327 0.00000 0.09867 0.09916 1.96279 D41 -3.11516 0.00477 0.00000 0.13863 0.13811 -2.97705 D42 -0.35822 0.00036 0.00000 0.02089 0.02093 -0.33730 Item Value Threshold Converged? Maximum Force 0.006457 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.149978 0.001800 NO RMS Displacement 0.044410 0.001200 NO Predicted change in Energy=-7.883893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532495 0.119641 0.416306 2 6 0 1.119243 -0.456989 -0.774971 3 6 0 0.156500 0.133593 -1.579185 4 6 0 -0.156500 -0.133593 1.579185 5 6 0 -1.119243 0.456989 0.774971 6 6 0 -1.532495 -0.119641 -0.416306 7 1 0 2.247887 -0.399029 1.028205 8 1 0 1.274593 -1.516945 -0.889503 9 1 0 -1.274593 1.516945 0.889503 10 1 0 -1.539177 -1.188947 -0.518161 11 1 0 -2.247887 0.399029 -1.028205 12 1 0 1.539177 1.188947 0.518161 13 1 0 -0.164471 -0.374571 -2.470237 14 1 0 0.070664 1.203836 -1.611502 15 1 0 -0.070664 -1.203836 1.611502 16 1 0 0.164471 0.374571 2.470237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386514 0.000000 3 C 2.423951 1.386514 0.000000 4 C 2.066184 2.697064 3.185068 0.000000 5 C 2.697064 2.872019 2.697064 1.386514 0.000000 6 C 3.185068 2.697064 2.066184 2.423951 1.386514 7 H 1.074814 2.128060 3.384681 2.480950 3.483455 8 H 2.109518 1.077385 2.109518 3.171137 3.520985 9 H 3.171137 3.520985 3.171137 2.109518 1.077385 10 H 3.467102 2.769280 2.397958 2.724781 2.134863 11 H 4.056594 3.483455 2.480950 3.384681 2.128060 12 H 1.074166 2.134863 2.724781 2.397958 2.769280 13 H 3.384681 2.128060 1.074814 4.056594 3.483455 14 H 2.724781 2.134863 1.074166 3.467102 2.769280 15 H 2.397958 2.769280 3.467102 1.074166 2.134863 16 H 2.480950 3.483455 4.056594 1.074814 2.128060 6 7 8 9 10 6 C 0.000000 7 H 4.056594 0.000000 8 H 3.171137 2.423766 0.000000 9 H 2.109518 4.012238 4.343696 0.000000 10 H 1.074166 4.166182 2.857058 3.061596 0.000000 11 H 1.074814 5.007764 4.012238 2.423766 1.812204 12 H 3.467102 1.812204 3.061596 2.857058 4.025495 13 H 2.480950 4.249607 2.423766 4.012238 2.522623 14 H 2.397958 3.778561 3.061596 2.857058 3.084217 15 H 2.724781 2.522623 2.857058 3.061596 2.586931 16 H 3.384681 2.649252 4.012238 2.423766 3.778561 11 12 13 14 15 11 H 0.000000 12 H 4.166182 0.000000 13 H 2.649252 3.778561 0.000000 14 H 2.522623 2.586931 1.812204 0.000000 15 H 3.778561 3.084217 4.166182 4.025495 0.000000 16 H 4.249607 2.522623 5.007764 4.166182 1.812204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.033092 -1.211976 2 6 0 -0.620402 1.295077 0.000000 3 6 0 0.000000 1.033092 1.211976 4 6 0 0.000000 -1.033092 -1.211976 5 6 0 0.620402 -1.295077 0.000000 6 6 0 0.000000 -1.033092 1.211976 7 1 0 -0.539165 1.209932 -2.124804 8 1 0 -1.696028 1.356618 0.000000 9 1 0 1.696028 -1.356618 0.000000 10 1 0 -1.068139 -1.112285 1.293466 11 1 0 0.539165 -1.209932 2.124804 12 1 0 1.068139 1.112285 -1.293466 13 1 0 -0.539165 1.209932 2.124804 14 1 0 1.068139 1.112285 1.293466 15 1 0 -1.068139 -1.112285 -1.293466 16 1 0 0.539165 -1.209932 -2.124804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518907 3.9828651 2.4442170 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0060126172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 0.006213 Ang= 0.71 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617955976 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006291506 0.000604076 0.001185347 2 6 -0.000876725 -0.001941728 0.000590972 3 6 -0.003340634 0.000574157 0.005464751 4 6 0.003340634 -0.000574157 -0.005464751 5 6 0.000876725 0.001941728 -0.000590972 6 6 0.006291506 -0.000604076 -0.001185347 7 1 0.000698168 0.000954058 0.000201883 8 1 0.003168683 0.001182073 -0.002176708 9 1 -0.003168683 -0.001182073 0.002176708 10 1 -0.003206321 0.000441282 0.002090988 11 1 -0.000698168 -0.000954058 -0.000201883 12 1 0.003206321 -0.000441282 -0.002090988 13 1 0.000065750 0.000960470 -0.000715259 14 1 0.003091338 -0.000440117 -0.002257737 15 1 -0.003091338 0.000440117 0.002257737 16 1 -0.000065750 -0.000960470 0.000715259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291506 RMS 0.002383466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372774 RMS 0.001234000 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00454 0.00821 0.01123 0.01416 0.01626 Eigenvalues --- 0.01821 0.02083 0.02102 0.02167 0.02559 Eigenvalues --- 0.02598 0.03096 0.03335 0.03462 0.05938 Eigenvalues --- 0.06135 0.08453 0.08826 0.08888 0.11110 Eigenvalues --- 0.11978 0.12631 0.12999 0.14866 0.14886 Eigenvalues --- 0.14960 0.18073 0.21257 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34532 0.34598 0.34621 0.35932 0.37360 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D26 D15 D11 1 0.24725 0.24725 0.22496 0.22496 0.22496 D30 D10 D24 D25 D9 1 0.22496 0.22340 0.22340 0.22340 0.22340 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9863 Tangent TS vect // Eig F Eigenval 1 R1 0.03030 -0.00654 0.00000 0.01416 2 R2 -0.65795 0.64649 0.00000 0.00821 3 R3 0.00178 0.00000 -0.00751 0.01123 4 R4 0.00131 0.00000 0.00000 0.00454 5 R5 -0.03030 0.00654 0.00000 0.01626 6 R6 0.00000 0.00000 -0.00243 0.01821 7 R7 0.65795 -0.64649 0.00000 0.02083 8 R8 -0.00178 0.00000 0.00000 0.02102 9 R9 -0.00131 0.00000 0.00000 0.02167 10 R10 -0.03030 0.00654 0.00000 0.02559 11 R11 -0.00131 0.00000 0.00173 0.02598 12 R12 -0.00178 0.00000 -0.00063 0.03096 13 R13 0.03030 -0.00654 0.00000 0.03335 14 R14 0.00000 0.00000 0.00000 0.03462 15 R15 0.00131 0.00000 0.00000 0.05938 16 R16 0.00178 0.00000 0.00608 0.06135 17 A1 0.07434 -0.07651 0.00000 0.08453 18 A2 0.00073 -0.01334 0.00000 0.08826 19 A3 -0.01135 0.00264 -0.00120 0.08888 20 A4 -0.01507 0.01822 0.00000 0.11110 21 A5 0.00490 0.01506 0.00000 0.11978 22 A6 -0.01673 0.01901 0.00000 0.12631 23 A7 0.00000 0.00000 0.00263 0.12999 24 A8 0.01115 0.00017 0.00000 0.14866 25 A9 -0.01115 -0.00017 0.00000 0.14886 26 A10 -0.07434 0.07651 0.00000 0.14960 27 A11 -0.00073 0.01334 0.00000 0.18073 28 A12 0.01135 -0.00264 -0.00444 0.21257 29 A13 0.01507 -0.01822 0.00000 0.34436 30 A14 -0.00490 -0.01506 0.00000 0.34436 31 A15 0.01673 -0.01901 0.00000 0.34436 32 A16 -0.07434 0.07651 0.00049 0.34438 33 A17 -0.00490 -0.01506 0.00000 0.34441 34 A18 0.01507 -0.01822 0.00000 0.34441 35 A19 0.01135 -0.00264 0.00000 0.34441 36 A20 -0.00073 0.01334 -0.00102 0.34532 37 A21 0.01673 -0.01901 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00113 0.34621 39 A23 -0.01115 -0.00017 0.00087 0.35932 40 A24 0.01115 0.00017 0.00000 0.37360 41 A25 0.07434 -0.07651 0.00000 0.39079 42 A26 0.00490 0.01506 0.00000 0.39079 43 A27 -0.01507 0.01822 0.000001000.00000 44 A28 -0.01135 0.00264 0.000001000.00000 45 A29 0.00073 -0.01334 0.000001000.00000 46 A30 -0.01673 0.01901 0.000001000.00000 47 D1 0.06205 -0.05870 0.000001000.00000 48 D2 0.06439 -0.05867 0.000001000.00000 49 D3 0.05630 -0.04489 0.000001000.00000 50 D4 0.05864 -0.04486 0.000001000.00000 51 D5 -0.00870 -0.02124 0.000001000.00000 52 D6 -0.00636 -0.02120 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03776 -0.01385 0.000001000.00000 55 D9 0.08763 -0.11161 0.000001000.00000 56 D10 -0.08763 0.11161 0.000001000.00000 57 D11 -0.04988 0.09775 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03776 0.01385 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04988 -0.09775 0.000001000.00000 62 D16 0.06205 -0.05870 0.000001000.00000 63 D17 0.05630 -0.04489 0.000001000.00000 64 D18 -0.00870 -0.02124 0.000001000.00000 65 D19 0.06439 -0.05867 0.000001000.00000 66 D20 0.05864 -0.04486 0.000001000.00000 67 D21 -0.00636 -0.02120 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03776 -0.01385 0.000001000.00000 70 D24 0.08763 -0.11161 0.000001000.00000 71 D25 -0.08763 0.11161 0.000001000.00000 72 D26 -0.04988 0.09775 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03776 0.01385 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04988 -0.09775 0.000001000.00000 77 D31 -0.06205 0.05870 0.000001000.00000 78 D32 -0.06439 0.05867 0.000001000.00000 79 D33 0.00870 0.02124 0.000001000.00000 80 D34 0.00636 0.02120 0.000001000.00000 81 D35 -0.05630 0.04489 0.000001000.00000 82 D36 -0.05864 0.04486 0.000001000.00000 83 D37 -0.06205 0.05870 0.000001000.00000 84 D38 0.00870 0.02124 0.000001000.00000 85 D39 -0.05630 0.04489 0.000001000.00000 86 D40 -0.06439 0.05867 0.000001000.00000 87 D41 0.00636 0.02120 0.000001000.00000 88 D42 -0.05864 0.04486 0.000001000.00000 RFO step: Lambda0=1.416036835D-02 Lambda=-4.64338006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06658393 RMS(Int)= 0.00294059 Iteration 2 RMS(Cart)= 0.00267590 RMS(Int)= 0.00134835 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00134835 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134835 ClnCor: largest displacement from symmetrization is 9.27D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 0.00013 0.00000 0.00213 0.00205 2.62218 R2 6.01891 -0.00121 0.00000 0.01086 0.01093 6.02983 R3 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 R4 2.02988 -0.00062 0.00000 0.00017 0.00017 2.03005 R5 2.62013 0.00013 0.00000 0.00213 0.00205 2.62218 R6 2.03596 -0.00047 0.00000 -0.00173 -0.00173 2.03424 R7 6.01891 -0.00121 0.00000 0.01086 0.01093 6.02983 R8 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 R9 2.02988 -0.00062 0.00000 0.00017 0.00017 2.03005 R10 2.62013 0.00013 0.00000 0.00213 0.00205 2.62218 R11 2.02988 -0.00062 0.00000 0.00017 0.00017 2.03005 R12 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 R13 2.62013 0.00013 0.00000 0.00213 0.00205 2.62218 R14 2.03596 -0.00047 0.00000 -0.00173 -0.00173 2.03424 R15 2.02988 -0.00062 0.00000 0.00017 0.00017 2.03005 R16 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 A1 0.99720 0.00110 0.00000 0.02304 0.02393 1.02113 A2 2.07925 0.00009 0.00000 0.00170 -0.00049 2.07876 A3 2.09131 -0.00074 0.00000 -0.04496 -0.04790 2.04342 A4 2.42352 0.00013 0.00000 0.03736 0.03661 2.46013 A5 1.67655 0.00089 0.00000 0.03299 0.03360 1.71015 A6 2.00673 -0.00062 0.00000 -0.02088 -0.02502 1.98171 A7 2.12723 -0.00337 0.00000 -0.03970 -0.04029 2.08694 A8 2.04600 0.00187 0.00000 0.03026 0.02984 2.07584 A9 2.04600 0.00187 0.00000 0.03026 0.02984 2.07584 A10 0.99720 0.00110 0.00000 0.02305 0.02393 1.02113 A11 2.07925 0.00009 0.00000 0.00170 -0.00049 2.07876 A12 2.09131 -0.00074 0.00000 -0.04496 -0.04790 2.04342 A13 2.42352 0.00013 0.00000 0.03736 0.03661 2.46013 A14 1.67655 0.00089 0.00000 0.03299 0.03360 1.71015 A15 2.00673 -0.00062 0.00000 -0.02088 -0.02502 1.98171 A16 0.99720 0.00110 0.00000 0.02305 0.02393 1.02113 A17 1.67655 0.00089 0.00000 0.03299 0.03360 1.71015 A18 2.42352 0.00013 0.00000 0.03736 0.03661 2.46013 A19 2.09131 -0.00074 0.00000 -0.04496 -0.04790 2.04342 A20 2.07925 0.00009 0.00000 0.00170 -0.00049 2.07876 A21 2.00673 -0.00062 0.00000 -0.02088 -0.02502 1.98171 A22 2.12723 -0.00337 0.00000 -0.03970 -0.04029 2.08694 A23 2.04600 0.00187 0.00000 0.03026 0.02984 2.07584 A24 2.04600 0.00187 0.00000 0.03026 0.02984 2.07584 A25 0.99720 0.00110 0.00000 0.02304 0.02393 1.02113 A26 1.67655 0.00089 0.00000 0.03299 0.03360 1.71015 A27 2.42352 0.00013 0.00000 0.03736 0.03661 2.46013 A28 2.09131 -0.00074 0.00000 -0.04496 -0.04790 2.04342 A29 2.07925 0.00009 0.00000 0.00170 -0.00049 2.07876 A30 2.00673 -0.00062 0.00000 -0.02088 -0.02502 1.98171 D1 0.79160 0.00118 0.00000 0.00518 0.00451 0.79611 D2 -1.96279 -0.00034 0.00000 -0.06255 -0.06324 -2.02603 D3 3.09169 0.00149 0.00000 0.05341 0.05256 -3.13894 D4 0.33730 -0.00003 0.00000 -0.01433 -0.01519 0.32211 D5 -0.55174 -0.00147 0.00000 -0.09381 -0.09230 -0.64405 D6 2.97705 -0.00299 0.00000 -0.16154 -0.16005 2.81700 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01592 0.00183 0.00000 0.08419 0.08457 1.10050 D9 -1.42887 0.00126 0.00000 0.00897 0.00884 -1.42003 D10 1.42887 -0.00126 0.00000 -0.00897 -0.00884 1.42003 D11 -0.69680 0.00057 0.00000 0.07523 0.07573 -0.62106 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01592 -0.00183 0.00000 -0.08419 -0.08457 -1.10050 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69680 -0.00057 0.00000 -0.07523 -0.07573 0.62106 D16 -0.79160 -0.00118 0.00000 -0.00518 -0.00451 -0.79611 D17 -3.09169 -0.00149 0.00000 -0.05341 -0.05256 3.13894 D18 0.55174 0.00147 0.00000 0.09381 0.09230 0.64405 D19 1.96279 0.00034 0.00000 0.06255 0.06324 2.02603 D20 -0.33730 0.00003 0.00000 0.01433 0.01519 -0.32211 D21 -2.97705 0.00299 0.00000 0.16154 0.16005 -2.81700 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01592 -0.00183 0.00000 -0.08419 -0.08457 -1.10050 D24 1.42887 -0.00126 0.00000 -0.00897 -0.00884 1.42003 D25 -1.42887 0.00126 0.00000 0.00897 0.00884 -1.42003 D26 0.69680 -0.00057 0.00000 -0.07523 -0.07573 0.62106 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.01592 0.00183 0.00000 0.08419 0.08457 1.10050 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.69680 0.00057 0.00000 0.07523 0.07573 -0.62106 D31 0.79160 0.00118 0.00000 0.00518 0.00451 0.79611 D32 -1.96279 -0.00034 0.00000 -0.06255 -0.06324 -2.02603 D33 -0.55174 -0.00147 0.00000 -0.09381 -0.09230 -0.64405 D34 2.97705 -0.00299 0.00000 -0.16154 -0.16005 2.81700 D35 3.09169 0.00149 0.00000 0.05341 0.05256 -3.13894 D36 0.33730 -0.00003 0.00000 -0.01433 -0.01519 0.32211 D37 -0.79160 -0.00118 0.00000 -0.00518 -0.00451 -0.79611 D38 0.55174 0.00147 0.00000 0.09381 0.09230 0.64405 D39 -3.09169 -0.00149 0.00000 -0.05341 -0.05256 3.13894 D40 1.96279 0.00034 0.00000 0.06255 0.06324 2.02603 D41 -2.97705 0.00299 0.00000 0.16154 0.16005 -2.81700 D42 -0.33730 0.00003 0.00000 0.01433 0.01519 -0.32211 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.248683 0.001800 NO RMS Displacement 0.066958 0.001200 NO Predicted change in Energy=-2.805318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540708 0.124671 0.395040 2 6 0 1.142792 -0.475002 -0.791335 3 6 0 0.179329 0.138474 -1.579255 4 6 0 -0.179329 -0.138474 1.579255 5 6 0 -1.142792 0.475002 0.791335 6 6 0 -1.540708 -0.124671 -0.395040 7 1 0 2.289892 -0.356212 0.998764 8 1 0 1.349871 -1.520649 -0.941437 9 1 0 -1.349871 1.520649 0.941437 10 1 0 -1.606426 -1.196886 -0.402997 11 1 0 -2.289892 0.356212 -0.998764 12 1 0 1.606426 1.196886 0.402997 13 1 0 -0.121740 -0.331760 -2.498627 14 1 0 0.202262 1.211123 -1.633346 15 1 0 -0.202262 -1.211123 1.633346 16 1 0 0.121740 0.331760 2.498627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387599 0.000000 3 C 2.398204 1.387599 0.000000 4 C 2.104789 2.735133 3.190849 0.000000 5 C 2.735133 2.937899 2.735133 1.387599 0.000000 6 C 3.190849 2.735133 2.104789 2.398204 1.387599 7 H 1.075643 2.129414 3.368289 2.545866 3.537975 8 H 2.128302 1.076471 2.128302 3.256186 3.632973 9 H 3.256186 3.632973 3.256186 2.128302 1.076471 10 H 3.505400 2.868819 2.521050 2.661985 2.106323 11 H 4.082866 3.537975 2.545866 3.368289 2.129414 12 H 1.074257 2.106323 2.661985 2.521050 2.868819 13 H 3.368289 2.129414 1.075643 4.082866 3.537975 14 H 2.661985 2.106323 1.074257 3.505400 2.868819 15 H 2.521050 2.868819 3.505400 1.074257 2.106323 16 H 2.545866 3.537975 4.082866 1.075643 2.129414 6 7 8 9 10 6 C 0.000000 7 H 4.082866 0.000000 8 H 3.256186 2.450293 0.000000 9 H 2.128302 4.095579 4.481442 0.000000 10 H 1.074257 4.225277 3.022322 3.042750 0.000000 11 H 1.075643 5.046988 4.095579 2.450293 1.798382 12 H 3.505400 1.798382 3.042750 3.022322 4.086832 13 H 2.545866 4.248330 2.450293 4.095579 2.710055 14 H 2.521050 3.707120 3.042750 3.022322 3.253248 15 H 2.661985 2.710055 3.022322 3.042750 2.473575 16 H 3.368289 2.724661 4.095579 2.450293 3.707120 11 12 13 14 15 11 H 0.000000 12 H 4.225277 0.000000 13 H 2.724661 3.707120 0.000000 14 H 2.710055 2.473575 1.798382 0.000000 15 H 3.707120 3.253248 4.225277 4.086832 0.000000 16 H 4.248330 2.710055 5.046988 4.225277 1.798382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.052395 -1.199102 2 6 0 -0.645070 1.319734 0.000000 3 6 0 0.000000 1.052395 1.199102 4 6 0 0.000000 -1.052395 -1.199102 5 6 0 0.645070 -1.319734 0.000000 6 6 0 0.000000 -1.052395 1.199102 7 1 0 -0.506098 1.264836 -2.124165 8 1 0 -1.714497 1.442681 0.000000 9 1 0 1.714497 -1.442681 0.000000 10 1 0 -1.057836 -1.235673 1.236788 11 1 0 0.506098 -1.264836 2.124165 12 1 0 1.057836 1.235673 -1.236788 13 1 0 -0.506098 1.264836 2.124165 14 1 0 1.057836 1.235673 1.236788 15 1 0 -1.057836 -1.235673 -1.236788 16 1 0 0.506098 -1.264836 -2.124165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182720 3.7936331 2.4004795 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4306978932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001611 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615017770 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002053495 -0.004129484 -0.000366651 2 6 -0.004266977 -0.001952025 0.002928655 3 6 0.001045746 -0.004119266 -0.001828106 4 6 -0.001045746 0.004119266 0.001828106 5 6 0.004266977 0.001952025 -0.002928655 6 6 -0.002053495 0.004129484 0.000366651 7 1 -0.001714647 -0.001022931 0.001738147 8 1 -0.001649997 0.000283386 0.001139740 9 1 0.001649997 -0.000283386 -0.001139740 10 1 0.005650258 -0.000884754 -0.005888905 11 1 0.001714647 0.001022931 -0.001738147 12 1 -0.005650258 0.000884754 0.005888905 13 1 -0.002240818 -0.001017596 0.000975086 14 1 -0.007507007 0.000903579 0.003196217 15 1 0.007507007 -0.000903579 -0.003196217 16 1 0.002240818 0.001017596 -0.000975086 ------------------------------------------------------------------- Cartesian Forces: Max 0.007507007 RMS 0.003070655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011830129 RMS 0.004548077 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00298 0.00449 0.00838 0.01402 0.01595 Eigenvalues --- 0.01855 0.01977 0.01992 0.02218 0.02491 Eigenvalues --- 0.02765 0.03521 0.03674 0.05012 0.06000 Eigenvalues --- 0.08189 0.08670 0.08698 0.08937 0.10865 Eigenvalues --- 0.11705 0.12388 0.13172 0.15114 0.15114 Eigenvalues --- 0.15174 0.17963 0.24810 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34624 0.36608 0.37305 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D41 D6 1 0.32562 0.32562 -0.24031 -0.24031 0.24031 D34 D19 D40 D2 D32 1 0.24031 -0.20369 -0.20369 0.20369 0.20369 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9591 Tangent TS vect // Eig F Eigenval 1 R1 0.02919 -0.00622 0.00000 0.01402 2 R2 -0.65550 0.61934 0.00000 0.00449 3 R3 0.00177 0.00000 0.00000 0.00838 4 R4 0.00130 0.00000 -0.00604 -0.00298 5 R5 -0.02919 0.00622 0.00000 0.01595 6 R6 0.00000 0.00000 0.00109 0.01855 7 R7 0.65550 -0.61934 0.00000 0.01977 8 R8 -0.00177 0.00000 0.00000 0.01992 9 R9 -0.00130 0.00000 0.00000 0.02218 10 R10 -0.02919 0.00622 0.00105 0.02491 11 R11 -0.00130 0.00000 0.00000 0.02765 12 R12 -0.00177 0.00000 0.00000 0.03521 13 R13 0.02919 -0.00622 0.00000 0.03674 14 R14 0.00000 0.00000 -0.00748 0.05012 15 R15 0.00130 0.00000 0.00000 0.06000 16 R16 0.00177 0.00000 0.00000 0.08189 17 A1 0.07545 -0.07460 0.00000 0.08670 18 A2 -0.00274 -0.02338 -0.01627 0.08698 19 A3 -0.01668 -0.00402 -0.00796 0.08937 20 A4 -0.01690 0.02224 0.00000 0.10865 21 A5 0.01061 0.01973 0.00000 0.11705 22 A6 -0.01716 0.01989 0.00000 0.12388 23 A7 0.00000 0.00000 -0.00867 0.13172 24 A8 0.00850 0.00019 0.00000 0.15114 25 A9 -0.00850 -0.00019 0.00000 0.15114 26 A10 -0.07545 0.07460 0.00000 0.15174 27 A11 0.00274 0.02338 0.00000 0.17963 28 A12 0.01668 0.00402 0.03253 0.24810 29 A13 0.01690 -0.02224 0.00000 0.34436 30 A14 -0.01061 -0.01973 0.00000 0.34436 31 A15 0.01716 -0.01989 0.00000 0.34436 32 A16 -0.07545 0.07460 -0.00026 0.34438 33 A17 -0.01061 -0.01973 0.00000 0.34441 34 A18 0.01690 -0.02224 0.00000 0.34441 35 A19 0.01668 0.00402 0.00000 0.34441 36 A20 0.00274 0.02338 0.00060 0.34536 37 A21 0.01716 -0.01989 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00127 0.34624 39 A23 -0.00850 -0.00019 0.01618 0.36608 40 A24 0.00850 0.00019 0.00000 0.37305 41 A25 0.07545 -0.07460 0.00000 0.39079 42 A26 0.01061 0.01973 0.00000 0.39079 43 A27 -0.01690 0.02224 0.000001000.00000 44 A28 -0.01668 -0.00402 0.000001000.00000 45 A29 -0.00274 -0.02338 0.000001000.00000 46 A30 -0.01716 0.01989 0.000001000.00000 47 D1 0.06384 -0.05824 0.000001000.00000 48 D2 0.06539 -0.05821 0.000001000.00000 49 D3 0.05809 -0.03787 0.000001000.00000 50 D4 0.05965 -0.03783 0.000001000.00000 51 D5 -0.00653 -0.04247 0.000001000.00000 52 D6 -0.00497 -0.04244 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03789 0.00541 0.000001000.00000 55 D9 0.08986 -0.13417 0.000001000.00000 56 D10 -0.08986 0.13417 0.000001000.00000 57 D11 -0.05197 0.13958 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03789 -0.00541 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05197 -0.13958 0.000001000.00000 62 D16 0.06384 -0.05824 0.000001000.00000 63 D17 0.05809 -0.03787 0.000001000.00000 64 D18 -0.00653 -0.04247 0.000001000.00000 65 D19 0.06539 -0.05821 0.000001000.00000 66 D20 0.05965 -0.03783 0.000001000.00000 67 D21 -0.00497 -0.04244 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03789 0.00541 0.000001000.00000 70 D24 0.08986 -0.13417 0.000001000.00000 71 D25 -0.08986 0.13417 0.000001000.00000 72 D26 -0.05197 0.13958 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03789 -0.00541 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05197 -0.13958 0.000001000.00000 77 D31 -0.06384 0.05824 0.000001000.00000 78 D32 -0.06539 0.05821 0.000001000.00000 79 D33 0.00653 0.04247 0.000001000.00000 80 D34 0.00497 0.04244 0.000001000.00000 81 D35 -0.05809 0.03787 0.000001000.00000 82 D36 -0.05965 0.03783 0.000001000.00000 83 D37 -0.06384 0.05824 0.000001000.00000 84 D38 0.00653 0.04247 0.000001000.00000 85 D39 -0.05809 0.03787 0.000001000.00000 86 D40 -0.06539 0.05821 0.000001000.00000 87 D41 0.00497 0.04244 0.000001000.00000 88 D42 -0.05965 0.03783 0.000001000.00000 RFO step: Lambda0=1.402103628D-02 Lambda=-1.30941096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.06311342 RMS(Int)= 0.00215365 Iteration 2 RMS(Cart)= 0.00189940 RMS(Int)= 0.00083590 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00083589 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083589 ClnCor: largest displacement from symmetrization is 1.26D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62218 0.00608 0.00000 0.01671 0.01523 2.63742 R2 6.02983 -0.01183 0.00000 -0.19656 -0.19522 5.83461 R3 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484 R4 2.03005 0.00058 0.00000 0.00283 0.00283 2.03288 R5 2.62218 0.00608 0.00000 0.01671 0.01523 2.63742 R6 2.03424 -0.00075 0.00000 -0.00192 -0.00192 2.03231 R7 6.02983 -0.01183 0.00000 -0.19656 -0.19522 5.83461 R8 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484 R9 2.03005 0.00058 0.00000 0.00283 0.00283 2.03288 R10 2.62218 0.00608 0.00000 0.01671 0.01523 2.63742 R11 2.03005 0.00058 0.00000 0.00283 0.00283 2.03288 R12 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484 R13 2.62218 0.00608 0.00000 0.01671 0.01523 2.63742 R14 2.03424 -0.00075 0.00000 -0.00192 -0.00192 2.03231 R15 2.03005 0.00058 0.00000 0.00283 0.00283 2.03288 R16 2.03267 0.00024 0.00000 0.00217 0.00217 2.03484 A1 1.02113 -0.00821 0.00000 -0.01518 -0.01577 1.00536 A2 2.07876 0.00395 0.00000 -0.00818 -0.00650 2.07226 A3 2.04342 0.00254 0.00000 -0.00015 -0.00046 2.04296 A4 2.46013 0.00257 0.00000 0.04615 0.04601 2.50614 A5 1.71015 -0.00177 0.00000 -0.00557 -0.00591 1.70425 A6 1.98171 -0.00088 0.00000 -0.01283 -0.01400 1.96771 A7 2.08694 0.00933 0.00000 0.00186 -0.00070 2.08625 A8 2.07584 -0.00502 0.00000 0.00138 0.00249 2.07833 A9 2.07584 -0.00502 0.00000 0.00138 0.00249 2.07833 A10 1.02113 -0.00821 0.00000 -0.01518 -0.01577 1.00536 A11 2.07876 0.00395 0.00000 -0.00818 -0.00650 2.07226 A12 2.04342 0.00254 0.00000 -0.00015 -0.00046 2.04296 A13 2.46013 0.00257 0.00000 0.04615 0.04601 2.50614 A14 1.71015 -0.00177 0.00000 -0.00557 -0.00591 1.70425 A15 1.98171 -0.00088 0.00000 -0.01283 -0.01400 1.96771 A16 1.02113 -0.00821 0.00000 -0.01518 -0.01577 1.00536 A17 1.71015 -0.00177 0.00000 -0.00557 -0.00591 1.70425 A18 2.46013 0.00257 0.00000 0.04615 0.04601 2.50614 A19 2.04342 0.00254 0.00000 -0.00015 -0.00046 2.04296 A20 2.07876 0.00395 0.00000 -0.00818 -0.00650 2.07226 A21 1.98171 -0.00088 0.00000 -0.01283 -0.01400 1.96771 A22 2.08694 0.00933 0.00000 0.00186 -0.00070 2.08625 A23 2.07584 -0.00502 0.00000 0.00138 0.00249 2.07833 A24 2.07584 -0.00502 0.00000 0.00138 0.00249 2.07833 A25 1.02113 -0.00821 0.00000 -0.01518 -0.01577 1.00536 A26 1.71015 -0.00177 0.00000 -0.00557 -0.00591 1.70425 A27 2.46013 0.00257 0.00000 0.04615 0.04601 2.50614 A28 2.04342 0.00254 0.00000 -0.00015 -0.00046 2.04296 A29 2.07876 0.00395 0.00000 -0.00818 -0.00650 2.07226 A30 1.98171 -0.00088 0.00000 -0.01283 -0.01400 1.96771 D1 0.79611 -0.00619 0.00000 -0.07024 -0.07095 0.72516 D2 -2.02603 -0.00278 0.00000 -0.08658 -0.08672 -2.11275 D3 -3.13894 -0.00583 0.00000 -0.01565 -0.01652 3.12772 D4 0.32211 -0.00242 0.00000 -0.03199 -0.03229 0.28981 D5 -0.64405 0.00277 0.00000 -0.05396 -0.05393 -0.69798 D6 2.81700 0.00618 0.00000 -0.07030 -0.06971 2.74729 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10050 -0.00536 0.00000 -0.00560 -0.00578 1.09472 D9 -1.42003 -0.00409 0.00000 -0.05093 -0.05181 -1.47185 D10 1.42003 0.00409 0.00000 0.05093 0.05181 1.47185 D11 -0.62106 -0.00127 0.00000 0.04533 0.04603 -0.57503 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10050 0.00536 0.00000 0.00560 0.00578 -1.09472 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62106 0.00127 0.00000 -0.04533 -0.04603 0.57503 D16 -0.79611 0.00619 0.00000 0.07024 0.07095 -0.72516 D17 3.13894 0.00583 0.00000 0.01565 0.01652 -3.12772 D18 0.64405 -0.00277 0.00000 0.05396 0.05393 0.69798 D19 2.02603 0.00278 0.00000 0.08658 0.08672 2.11275 D20 -0.32211 0.00242 0.00000 0.03199 0.03229 -0.28981 D21 -2.81700 -0.00618 0.00000 0.07030 0.06971 -2.74729 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10050 0.00536 0.00000 0.00560 0.00578 -1.09472 D24 1.42003 0.00409 0.00000 0.05093 0.05181 1.47185 D25 -1.42003 -0.00409 0.00000 -0.05093 -0.05181 -1.47185 D26 0.62106 0.00127 0.00000 -0.04533 -0.04603 0.57503 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10050 -0.00536 0.00000 -0.00560 -0.00578 1.09472 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.62106 -0.00127 0.00000 0.04533 0.04603 -0.57503 D31 0.79611 -0.00619 0.00000 -0.07024 -0.07095 0.72516 D32 -2.02603 -0.00278 0.00000 -0.08658 -0.08672 -2.11275 D33 -0.64405 0.00277 0.00000 -0.05396 -0.05393 -0.69798 D34 2.81700 0.00618 0.00000 -0.07030 -0.06971 2.74729 D35 -3.13894 -0.00583 0.00000 -0.01565 -0.01652 3.12772 D36 0.32211 -0.00242 0.00000 -0.03199 -0.03229 0.28981 D37 -0.79611 0.00619 0.00000 0.07024 0.07095 -0.72516 D38 0.64405 -0.00277 0.00000 0.05396 0.05393 0.69798 D39 3.13894 0.00583 0.00000 0.01565 0.01652 -3.12772 D40 2.02603 0.00278 0.00000 0.08658 0.08672 2.11275 D41 -2.81700 -0.00618 0.00000 0.07030 0.06971 -2.74729 D42 -0.32211 0.00242 0.00000 0.03199 0.03229 -0.28981 Item Value Threshold Converged? Maximum Force 0.011830 0.000450 NO RMS Force 0.004548 0.000300 NO Maximum Displacement 0.163910 0.001800 NO RMS Displacement 0.063559 0.001200 NO Predicted change in Energy=-6.753843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473666 0.098542 0.449251 2 6 0 1.098351 -0.486987 -0.760775 3 6 0 0.104656 0.112422 -1.536111 4 6 0 -0.104656 -0.112422 1.536111 5 6 0 -1.098351 0.486987 0.760775 6 6 0 -1.473666 -0.098542 -0.449251 7 1 0 2.232500 -0.381774 1.043341 8 1 0 1.359505 -1.513308 -0.948029 9 1 0 -1.359505 1.513308 0.948029 10 1 0 -1.544853 -1.171694 -0.472202 11 1 0 -2.232500 0.381774 -1.043341 12 1 0 1.544853 1.171694 0.472202 13 1 0 -0.183975 -0.357274 -2.461073 14 1 0 0.115524 1.186186 -1.600634 15 1 0 -0.115524 -1.186186 1.600634 16 1 0 0.183975 0.357274 2.461073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395660 0.000000 3 C 2.411647 1.395660 0.000000 4 C 1.927919 2.619773 3.087542 0.000000 5 C 2.619773 2.844159 2.619773 1.395660 0.000000 6 C 3.087542 2.619773 1.927919 2.411647 1.395660 7 H 1.076789 2.133588 3.380166 2.403679 3.453862 8 H 2.136231 1.075453 2.136231 3.205808 3.600312 9 H 3.205808 3.600312 3.205808 2.136231 1.075453 10 H 3.402063 2.745656 2.345578 2.688782 2.114432 11 H 4.005461 3.453862 2.403679 3.380166 2.133588 12 H 1.075756 2.114432 2.688782 2.345578 2.745656 13 H 3.380166 2.133588 1.076789 4.005461 3.453862 14 H 2.688782 2.114432 1.075756 3.402063 2.745656 15 H 2.345578 2.745656 3.402063 1.075756 2.114432 16 H 2.403679 3.453862 4.005461 1.076789 2.133588 6 7 8 9 10 6 C 0.000000 7 H 4.005461 0.000000 8 H 3.205808 2.451131 0.000000 9 H 2.136231 4.062379 4.488703 0.000000 10 H 1.075756 4.145991 2.962838 3.043131 0.000000 11 H 1.076789 4.987332 4.062379 2.451131 1.792295 12 H 3.402063 1.792295 3.043131 2.962838 3.991197 13 H 2.403679 4.256861 2.451131 4.062379 2.543791 14 H 2.345578 3.732384 3.043131 2.962838 3.096742 15 H 2.688782 2.543791 2.962838 3.043131 2.517904 16 H 3.380166 2.598579 4.062379 2.451131 3.732384 11 12 13 14 15 11 H 0.000000 12 H 4.145991 0.000000 13 H 2.598579 3.732384 0.000000 14 H 2.543791 2.517904 1.792295 0.000000 15 H 3.732384 3.096742 4.145991 3.991197 0.000000 16 H 4.256861 2.543791 4.987332 4.145991 1.792295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.963960 -1.205824 2 6 0 -0.630276 1.274779 0.000000 3 6 0 0.000000 0.963960 1.205824 4 6 0 0.000000 -0.963960 -1.205824 5 6 0 0.630276 -1.274779 0.000000 6 6 0 0.000000 -0.963960 1.205824 7 1 0 -0.503617 1.197716 -2.128430 8 1 0 -1.685609 1.481836 0.000000 9 1 0 1.685609 -1.481836 0.000000 10 1 0 -1.062042 -1.126729 1.258952 11 1 0 0.503617 -1.197716 2.128430 12 1 0 1.062042 1.126729 -1.258952 13 1 0 -0.503617 1.197716 2.128430 14 1 0 1.062042 1.126729 1.258952 15 1 0 -1.062042 -1.126729 -1.258952 16 1 0 0.503617 -1.197716 -2.128430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6136104 4.2198874 2.5381948 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7042282288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003017 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616871920 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006125540 0.002182257 -0.006275582 2 6 0.006160302 -0.000433490 -0.004250879 3 6 0.008057423 0.002162670 -0.003473932 4 6 -0.008057423 -0.002162670 0.003473932 5 6 -0.006160302 0.000433490 0.004250879 6 6 -0.006125540 -0.002182257 0.006275582 7 1 -0.000494364 -0.001170160 -0.000043634 8 1 -0.003568567 -0.001118590 0.002452892 9 1 0.003568567 0.001118590 -0.002452892 10 1 0.001438492 0.000069664 -0.002635397 11 1 0.000494364 0.001170160 0.000043634 12 1 -0.001438492 -0.000069664 0.002635397 13 1 -0.000142615 -0.001173726 0.000466478 14 1 -0.002975027 -0.000054086 0.000407089 15 1 0.002975027 0.000054086 -0.000407089 16 1 0.000142615 0.001173726 -0.000466478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057423 RMS 0.003296555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007876123 RMS 0.002114103 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00461 0.00675 0.00756 0.01310 0.01584 Eigenvalues --- 0.01768 0.01781 0.01962 0.02072 0.02293 Eigenvalues --- 0.02698 0.03362 0.03523 0.06002 0.06188 Eigenvalues --- 0.08251 0.08770 0.08817 0.09293 0.10987 Eigenvalues --- 0.11854 0.12496 0.13456 0.15189 0.15202 Eigenvalues --- 0.15830 0.18149 0.28357 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34626 0.37246 0.38409 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D11 1 0.26367 0.26367 0.22848 0.22848 0.22848 D30 D9 D25 D10 D24 1 0.22848 0.22706 0.22706 0.22706 0.22706 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9390 Tangent TS vect // Eig F Eigenval 1 R1 0.02899 -0.00565 0.00000 0.01310 2 R2 -0.65866 0.60382 0.00499 0.00675 3 R3 0.00178 0.00000 0.00000 0.00756 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02899 0.00565 0.00000 0.01584 6 R6 0.00000 0.00000 0.00000 0.01768 7 R7 0.65866 -0.60382 0.00000 0.01781 8 R8 -0.00178 0.00000 -0.00289 0.01962 9 R9 -0.00131 0.00000 0.00000 0.02072 10 R10 -0.02899 0.00565 0.00010 0.02293 11 R11 -0.00131 0.00000 0.00000 0.02698 12 R12 -0.00178 0.00000 0.00000 0.03362 13 R13 0.02899 -0.00565 0.00000 0.03523 14 R14 0.00000 0.00000 0.00877 0.06002 15 R15 0.00131 0.00000 0.00000 0.06188 16 R16 0.00178 0.00000 0.00000 0.08251 17 A1 0.07146 -0.06897 -0.00714 0.08770 18 A2 -0.00475 -0.03002 0.00000 0.08817 19 A3 -0.01619 -0.00663 0.00370 0.09293 20 A4 -0.01180 0.02420 0.00000 0.10987 21 A5 0.00897 0.01976 0.00000 0.11854 22 A6 -0.01710 0.01844 0.00000 0.12496 23 A7 0.00000 0.00000 0.00131 0.13456 24 A8 0.00921 0.00028 0.00000 0.15189 25 A9 -0.00921 -0.00028 0.00000 0.15202 26 A10 -0.07146 0.06897 0.00000 0.15830 27 A11 0.00475 0.03002 0.00000 0.18149 28 A12 0.01619 0.00663 -0.00854 0.28357 29 A13 0.01180 -0.02420 0.00000 0.34436 30 A14 -0.00897 -0.01976 0.00000 0.34436 31 A15 0.01710 -0.01844 0.00000 0.34436 32 A16 -0.07146 0.06897 0.00048 0.34440 33 A17 -0.00897 -0.01976 0.00000 0.34441 34 A18 0.01180 -0.02420 0.00000 0.34441 35 A19 0.01619 0.00663 0.00000 0.34441 36 A20 0.00475 0.03002 0.00096 0.34536 37 A21 0.01710 -0.01844 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00007 0.34626 39 A23 -0.00921 -0.00028 0.00000 0.37246 40 A24 0.00921 0.00028 -0.01194 0.38409 41 A25 0.07146 -0.06897 0.00000 0.39079 42 A26 0.00897 0.01976 0.00000 0.39079 43 A27 -0.01180 0.02420 0.000001000.00000 44 A28 -0.01619 -0.00663 0.000001000.00000 45 A29 -0.00475 -0.03002 0.000001000.00000 46 A30 -0.01710 0.01844 0.000001000.00000 47 D1 0.05986 -0.05293 0.000001000.00000 48 D2 0.06147 -0.05288 0.000001000.00000 49 D3 0.05583 -0.02201 0.000001000.00000 50 D4 0.05744 -0.02196 0.000001000.00000 51 D5 -0.00735 -0.04189 0.000001000.00000 52 D6 -0.00575 -0.04185 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03776 0.00852 0.000001000.00000 55 D9 0.09045 -0.15459 0.000001000.00000 56 D10 -0.09045 0.15459 0.000001000.00000 57 D11 -0.05269 0.16311 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03776 -0.00852 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05269 -0.16311 0.000001000.00000 62 D16 0.05986 -0.05293 0.000001000.00000 63 D17 0.05583 -0.02201 0.000001000.00000 64 D18 -0.00735 -0.04189 0.000001000.00000 65 D19 0.06147 -0.05288 0.000001000.00000 66 D20 0.05744 -0.02196 0.000001000.00000 67 D21 -0.00575 -0.04185 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03776 0.00852 0.000001000.00000 70 D24 0.09045 -0.15459 0.000001000.00000 71 D25 -0.09045 0.15459 0.000001000.00000 72 D26 -0.05269 0.16311 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03776 -0.00852 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05269 -0.16311 0.000001000.00000 77 D31 -0.05986 0.05293 0.000001000.00000 78 D32 -0.06147 0.05288 0.000001000.00000 79 D33 0.00735 0.04189 0.000001000.00000 80 D34 0.00575 0.04185 0.000001000.00000 81 D35 -0.05583 0.02201 0.000001000.00000 82 D36 -0.05744 0.02196 0.000001000.00000 83 D37 -0.05986 0.05293 0.000001000.00000 84 D38 0.00735 0.04189 0.000001000.00000 85 D39 -0.05583 0.02201 0.000001000.00000 86 D40 -0.06147 0.05288 0.000001000.00000 87 D41 0.00575 0.04185 0.000001000.00000 88 D42 -0.05744 0.02196 0.000001000.00000 RFO step: Lambda0=1.309768037D-02 Lambda=-4.97588684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02811682 RMS(Int)= 0.00165909 Iteration 2 RMS(Cart)= 0.00117932 RMS(Int)= 0.00088692 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00088692 ClnCor: largest displacement from symmetrization is 4.84D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 -0.00362 0.00000 -0.00974 -0.01024 2.62717 R2 5.83461 0.00788 0.00000 0.12114 0.12159 5.95619 R3 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03299 R4 2.03288 -0.00011 0.00000 -0.00258 -0.00258 2.03030 R5 2.63742 -0.00362 0.00000 -0.00974 -0.01024 2.62717 R6 2.03231 -0.00023 0.00000 0.00096 0.00096 2.03328 R7 5.83461 0.00788 0.00000 0.12115 0.12159 5.95619 R8 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03299 R9 2.03288 -0.00011 0.00000 -0.00258 -0.00258 2.03030 R10 2.63742 -0.00362 0.00000 -0.00974 -0.01024 2.62717 R11 2.03288 -0.00011 0.00000 -0.00258 -0.00258 2.03030 R12 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03299 R13 2.63742 -0.00362 0.00000 -0.00974 -0.01024 2.62717 R14 2.03231 -0.00023 0.00000 0.00096 0.00096 2.03328 R15 2.03288 -0.00011 0.00000 -0.00258 -0.00258 2.03030 R16 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03299 A1 1.00536 0.00423 0.00000 0.00020 0.00080 1.00616 A2 2.07226 -0.00362 0.00000 0.00926 0.00917 2.08144 A3 2.04296 0.00208 0.00000 0.03052 0.02958 2.07254 A4 2.50614 -0.00182 0.00000 -0.04883 -0.04938 2.45676 A5 1.70425 -0.00037 0.00000 -0.01232 -0.01329 1.69096 A6 1.96771 0.00112 0.00000 0.02148 0.01834 1.98605 A7 2.08625 -0.00067 0.00000 0.02052 0.01941 2.10566 A8 2.07833 0.00017 0.00000 -0.01633 -0.01623 2.06211 A9 2.07833 0.00017 0.00000 -0.01633 -0.01623 2.06211 A10 1.00536 0.00423 0.00000 0.00019 0.00080 1.00616 A11 2.07226 -0.00362 0.00000 0.00926 0.00917 2.08144 A12 2.04296 0.00208 0.00000 0.03052 0.02958 2.07254 A13 2.50614 -0.00182 0.00000 -0.04883 -0.04938 2.45676 A14 1.70425 -0.00037 0.00000 -0.01232 -0.01329 1.69096 A15 1.96771 0.00112 0.00000 0.02148 0.01834 1.98605 A16 1.00536 0.00423 0.00000 0.00019 0.00080 1.00616 A17 1.70425 -0.00037 0.00000 -0.01232 -0.01329 1.69096 A18 2.50614 -0.00182 0.00000 -0.04883 -0.04938 2.45676 A19 2.04296 0.00208 0.00000 0.03052 0.02958 2.07254 A20 2.07226 -0.00362 0.00000 0.00926 0.00917 2.08144 A21 1.96771 0.00112 0.00000 0.02148 0.01834 1.98605 A22 2.08625 -0.00067 0.00000 0.02052 0.01941 2.10566 A23 2.07833 0.00017 0.00000 -0.01633 -0.01623 2.06211 A24 2.07833 0.00017 0.00000 -0.01633 -0.01623 2.06211 A25 1.00536 0.00423 0.00000 0.00020 0.00080 1.00616 A26 1.70425 -0.00037 0.00000 -0.01232 -0.01329 1.69096 A27 2.50614 -0.00182 0.00000 -0.04883 -0.04938 2.45676 A28 2.04296 0.00208 0.00000 0.03052 0.02958 2.07254 A29 2.07226 -0.00362 0.00000 0.00926 0.00917 2.08144 A30 1.96771 0.00112 0.00000 0.02148 0.01834 1.98605 D1 0.72516 0.00050 0.00000 0.04077 0.04052 0.76568 D2 -2.11275 0.00169 0.00000 0.08816 0.08809 -2.02466 D3 3.12772 0.00006 0.00000 -0.02047 -0.02137 3.10635 D4 0.28981 0.00126 0.00000 0.02691 0.02620 0.31601 D5 -0.69798 -0.00011 0.00000 0.07896 0.07959 -0.61839 D6 2.74729 0.00109 0.00000 0.12635 0.12715 2.87445 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09472 -0.00198 0.00000 -0.04445 -0.04404 1.05068 D9 -1.47185 0.00004 0.00000 0.04110 0.04051 -1.43134 D10 1.47185 -0.00004 0.00000 -0.04110 -0.04051 1.43134 D11 -0.57503 -0.00202 0.00000 -0.08555 -0.08454 -0.65957 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09472 0.00198 0.00000 0.04445 0.04404 -1.05068 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57503 0.00202 0.00000 0.08555 0.08454 0.65957 D16 -0.72516 -0.00050 0.00000 -0.04077 -0.04052 -0.76568 D17 -3.12772 -0.00006 0.00000 0.02048 0.02137 -3.10635 D18 0.69798 0.00011 0.00000 -0.07896 -0.07959 0.61839 D19 2.11275 -0.00169 0.00000 -0.08816 -0.08809 2.02466 D20 -0.28981 -0.00126 0.00000 -0.02691 -0.02620 -0.31601 D21 -2.74729 -0.00109 0.00000 -0.12635 -0.12715 -2.87445 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09472 0.00198 0.00000 0.04445 0.04404 -1.05068 D24 1.47185 -0.00004 0.00000 -0.04110 -0.04051 1.43134 D25 -1.47185 0.00004 0.00000 0.04110 0.04051 -1.43134 D26 0.57503 0.00202 0.00000 0.08555 0.08454 0.65957 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09472 -0.00198 0.00000 -0.04445 -0.04404 1.05068 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57503 -0.00202 0.00000 -0.08555 -0.08454 -0.65957 D31 0.72516 0.00050 0.00000 0.04077 0.04052 0.76568 D32 -2.11275 0.00169 0.00000 0.08816 0.08809 -2.02466 D33 -0.69798 -0.00011 0.00000 0.07896 0.07959 -0.61839 D34 2.74729 0.00109 0.00000 0.12635 0.12715 2.87445 D35 3.12772 0.00006 0.00000 -0.02048 -0.02137 3.10635 D36 0.28981 0.00126 0.00000 0.02691 0.02620 0.31601 D37 -0.72516 -0.00050 0.00000 -0.04077 -0.04052 -0.76568 D38 0.69798 0.00011 0.00000 -0.07896 -0.07959 0.61839 D39 -3.12772 -0.00006 0.00000 0.02047 0.02137 -3.10635 D40 2.11275 -0.00169 0.00000 -0.08816 -0.08809 2.02466 D41 -2.74729 -0.00109 0.00000 -0.12635 -0.12715 -2.87445 D42 -0.28981 -0.00126 0.00000 -0.02691 -0.02620 -0.31601 Item Value Threshold Converged? Maximum Force 0.007876 0.000450 NO RMS Force 0.002114 0.000300 NO Maximum Displacement 0.076853 0.001800 NO RMS Displacement 0.027947 0.001200 NO Predicted change in Energy=-3.046385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513673 0.111342 0.424251 2 6 0 1.117912 -0.471721 -0.774157 3 6 0 0.142328 0.125246 -1.564496 4 6 0 -0.142328 -0.125246 1.564496 5 6 0 -1.117912 0.471721 0.774157 6 6 0 -1.513673 -0.111342 -0.424251 7 1 0 2.246833 -0.386401 1.034254 8 1 0 1.318836 -1.518645 -0.920024 9 1 0 -1.318836 1.518645 0.920024 10 1 0 -1.550467 -1.183079 -0.490117 11 1 0 -2.246833 0.386401 -1.034254 12 1 0 1.550467 1.183079 0.490117 13 1 0 -0.170416 -0.361892 -2.471283 14 1 0 0.100851 1.197777 -1.612141 15 1 0 -0.100851 -1.197777 1.612141 16 1 0 0.170416 0.361892 2.471283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390241 0.000000 3 C 2.415759 1.390241 0.000000 4 C 2.024468 2.679094 3.151882 0.000000 5 C 2.679094 2.878589 2.679094 1.390241 0.000000 6 C 3.151882 2.679094 2.024468 2.415759 1.390241 7 H 1.075814 2.133563 3.382931 2.461189 3.482174 8 H 2.121767 1.075963 2.121767 3.201468 3.573451 9 H 3.201468 3.573451 3.201468 2.121767 1.075963 10 H 3.449717 2.776141 2.394068 2.706159 2.126936 11 H 4.042808 3.482174 2.461189 3.382931 2.133563 12 H 1.074389 2.126936 2.706159 2.394068 2.776141 13 H 3.382931 2.133563 1.075814 4.042808 3.482174 14 H 2.706159 2.126936 1.074389 3.449717 2.776141 15 H 2.394068 2.776141 3.449717 1.074389 2.126936 16 H 2.461189 3.482174 4.042808 1.075814 2.133563 6 7 8 9 10 6 C 0.000000 7 H 4.042808 0.000000 8 H 3.201468 2.441794 0.000000 9 H 2.121767 4.044286 4.423599 0.000000 10 H 1.074389 4.168680 2.920672 3.056381 0.000000 11 H 1.075814 5.006893 4.044286 2.441794 1.801188 12 H 3.449717 1.801188 3.056381 2.920672 4.021860 13 H 2.461189 4.258225 2.441794 4.044286 2.550276 14 H 2.394068 3.757428 3.056381 2.920672 3.107131 15 H 2.706159 2.550276 2.920672 3.056381 2.553643 16 H 3.382931 2.633724 4.044286 2.441794 3.757428 11 12 13 14 15 11 H 0.000000 12 H 4.168680 0.000000 13 H 2.633724 3.757428 0.000000 14 H 2.550276 2.553643 1.801188 0.000000 15 H 3.757428 3.107131 4.168680 4.021860 0.000000 16 H 4.258225 2.550276 5.006893 4.168680 1.801188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.012234 -1.207879 2 6 0 -0.627411 1.295347 0.000000 3 6 0 0.000000 1.012234 1.207879 4 6 0 0.000000 -1.012234 -1.207879 5 6 0 0.627411 -1.295347 0.000000 6 6 0 0.000000 -1.012234 1.207879 7 1 0 -0.519143 1.210213 -2.129112 8 1 0 -1.696187 1.419509 0.000000 9 1 0 1.696187 -1.419509 0.000000 10 1 0 -1.065634 -1.130482 1.276821 11 1 0 0.519143 -1.210213 2.129112 12 1 0 1.065634 1.130482 -1.276821 13 1 0 -0.519143 1.210213 2.129112 14 1 0 1.065634 1.130482 1.276821 15 1 0 -1.065634 -1.130482 -1.276821 16 1 0 0.519143 -1.210213 -2.129112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802262 4.0275483 2.4665198 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5751060631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000612 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619300857 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245531 0.000485910 -0.001061568 2 6 0.000210505 -0.000039087 -0.000145428 3 6 0.000552569 0.000467679 0.001546068 4 6 -0.000552569 -0.000467679 -0.001546068 5 6 -0.000210505 0.000039087 0.000145428 6 6 0.001245531 -0.000485910 0.001061568 7 1 -0.000079195 -0.000381277 -0.000212385 8 1 0.000018547 0.000043356 -0.000012486 9 1 -0.000018547 -0.000043356 0.000012486 10 1 -0.000111528 0.000082890 -0.000057306 11 1 0.000079195 0.000381277 0.000212385 12 1 0.000111528 -0.000082890 0.000057306 13 1 0.000167859 -0.000383782 0.000145898 14 1 -0.000014453 -0.000081613 -0.000125394 15 1 0.000014453 0.000081613 0.000125394 16 1 -0.000167859 0.000383782 -0.000145898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546068 RMS 0.000513843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970682 RMS 0.000296520 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00802 0.01101 0.01387 0.01609 Eigenvalues --- 0.01989 0.02005 0.02069 0.02157 0.02539 Eigenvalues --- 0.02625 0.03388 0.03500 0.05963 0.06004 Eigenvalues --- 0.08260 0.08322 0.08709 0.09177 0.10990 Eigenvalues --- 0.11869 0.12538 0.13498 0.14994 0.15010 Eigenvalues --- 0.15341 0.18093 0.28294 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34624 0.37314 0.39044 Eigenvalues --- 0.39079 0.390791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D11 1 0.25290 0.25290 0.22632 0.22632 0.22632 D30 D9 D25 D10 D24 1 0.22632 0.22469 0.22469 0.22469 0.22469 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9724 Tangent TS vect // Eig F Eigenval 1 R1 0.02958 -0.00641 0.00000 0.01387 2 R2 -0.65780 0.63323 0.00000 0.00802 3 R3 0.00178 0.00000 -0.00003 0.01101 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02958 0.00641 0.00000 0.01609 6 R6 0.00000 0.00000 0.00000 0.01989 7 R7 0.65780 -0.63323 0.00000 0.02005 8 R8 -0.00178 0.00000 -0.00045 0.02069 9 R9 -0.00131 0.00000 0.00000 0.02157 10 R10 -0.02958 0.00641 -0.00013 0.02539 11 R11 -0.00131 0.00000 0.00000 0.02625 12 R12 -0.00178 0.00000 0.00000 0.03388 13 R13 0.02958 -0.00641 0.00000 0.03500 14 R14 0.00000 0.00000 -0.00058 0.05963 15 R15 0.00131 0.00000 0.00000 0.06004 16 R16 0.00178 0.00000 0.00000 0.08260 17 A1 0.07361 -0.07431 -0.00126 0.08322 18 A2 -0.00139 -0.01903 0.00000 0.08709 19 A3 -0.01387 -0.00094 -0.00042 0.09177 20 A4 -0.01452 0.02089 0.00000 0.10990 21 A5 0.00678 0.01794 0.00000 0.11869 22 A6 -0.01688 0.01979 0.00000 0.12538 23 A7 0.00000 0.00000 0.00010 0.13498 24 A8 0.01030 0.00021 0.00000 0.14994 25 A9 -0.01030 -0.00021 0.00000 0.15010 26 A10 -0.07361 0.07431 0.00000 0.15341 27 A11 0.00139 0.01903 0.00000 0.18093 28 A12 0.01387 0.00094 -0.00041 0.28294 29 A13 0.01452 -0.02089 0.00000 0.34436 30 A14 -0.00678 -0.01794 0.00000 0.34436 31 A15 0.01688 -0.01979 0.00000 0.34436 32 A16 -0.07361 0.07431 0.00003 0.34441 33 A17 -0.00678 -0.01794 0.00000 0.34441 34 A18 0.01452 -0.02089 0.00000 0.34441 35 A19 0.01387 0.00094 0.00000 0.34441 36 A20 0.00139 0.01903 0.00005 0.34536 37 A21 0.01688 -0.01979 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00008 0.34624 39 A23 -0.01030 -0.00021 0.00000 0.37314 40 A24 0.01030 0.00021 -0.00229 0.39044 41 A25 0.07361 -0.07431 0.00000 0.39079 42 A26 0.00678 0.01794 0.00000 0.39079 43 A27 -0.01452 0.02089 0.000001000.00000 44 A28 -0.01387 -0.00094 0.000001000.00000 45 A29 -0.00139 -0.01903 0.000001000.00000 46 A30 -0.01688 0.01979 0.000001000.00000 47 D1 0.06134 -0.05695 0.000001000.00000 48 D2 0.06336 -0.05691 0.000001000.00000 49 D3 0.05669 -0.03788 0.000001000.00000 50 D4 0.05871 -0.03784 0.000001000.00000 51 D5 -0.00819 -0.03174 0.000001000.00000 52 D6 -0.00617 -0.03170 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03766 -0.00363 0.000001000.00000 55 D9 0.08897 -0.12642 0.000001000.00000 56 D10 -0.08897 0.12642 0.000001000.00000 57 D11 -0.05131 0.12279 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03766 0.00363 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05131 -0.12279 0.000001000.00000 62 D16 0.06134 -0.05695 0.000001000.00000 63 D17 0.05669 -0.03788 0.000001000.00000 64 D18 -0.00819 -0.03174 0.000001000.00000 65 D19 0.06336 -0.05691 0.000001000.00000 66 D20 0.05871 -0.03784 0.000001000.00000 67 D21 -0.00617 -0.03170 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03766 -0.00363 0.000001000.00000 70 D24 0.08897 -0.12642 0.000001000.00000 71 D25 -0.08897 0.12642 0.000001000.00000 72 D26 -0.05131 0.12279 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03766 0.00363 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05131 -0.12279 0.000001000.00000 77 D31 -0.06134 0.05695 0.000001000.00000 78 D32 -0.06336 0.05691 0.000001000.00000 79 D33 0.00819 0.03174 0.000001000.00000 80 D34 0.00617 0.03170 0.000001000.00000 81 D35 -0.05669 0.03788 0.000001000.00000 82 D36 -0.05871 0.03784 0.000001000.00000 83 D37 -0.06134 0.05695 0.000001000.00000 84 D38 0.00819 0.03174 0.000001000.00000 85 D39 -0.05669 0.03788 0.000001000.00000 86 D40 -0.06336 0.05691 0.000001000.00000 87 D41 0.00617 0.03170 0.000001000.00000 88 D42 -0.05871 0.03784 0.000001000.00000 RFO step: Lambda0=1.387267081D-02 Lambda=-5.12211284D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253195 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 ClnCor: largest displacement from symmetrization is 5.33D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62717 -0.00097 0.00000 -0.00309 -0.00308 2.62409 R2 5.95619 -0.00052 0.00000 -0.01332 -0.01332 5.94288 R3 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R4 2.03030 -0.00008 0.00000 -0.00019 -0.00019 2.03011 R5 2.62717 -0.00097 0.00000 -0.00309 -0.00308 2.62409 R6 2.03328 -0.00004 0.00000 -0.00014 -0.00014 2.03314 R7 5.95619 -0.00052 0.00000 -0.01332 -0.01332 5.94288 R8 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R9 2.03030 -0.00008 0.00000 -0.00019 -0.00019 2.03011 R10 2.62717 -0.00097 0.00000 -0.00309 -0.00308 2.62409 R11 2.03030 -0.00008 0.00000 -0.00019 -0.00019 2.03011 R12 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R13 2.62717 -0.00097 0.00000 -0.00309 -0.00308 2.62409 R14 2.03328 -0.00004 0.00000 -0.00014 -0.00014 2.03314 R15 2.03030 -0.00008 0.00000 -0.00019 -0.00019 2.03011 R16 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 A1 1.00616 0.00054 0.00000 0.00258 0.00258 1.00874 A2 2.08144 -0.00051 0.00000 -0.00462 -0.00462 2.07681 A3 2.07254 0.00021 0.00000 0.00180 0.00179 2.07434 A4 2.45676 -0.00029 0.00000 -0.00030 -0.00029 2.45646 A5 1.69096 0.00003 0.00000 0.00127 0.00126 1.69222 A6 1.98605 0.00018 0.00000 0.00066 0.00066 1.98671 A7 2.10566 -0.00029 0.00000 -0.00416 -0.00416 2.10150 A8 2.06211 0.00014 0.00000 0.00136 0.00135 2.06346 A9 2.06211 0.00014 0.00000 0.00136 0.00135 2.06346 A10 1.00616 0.00054 0.00000 0.00258 0.00258 1.00874 A11 2.08144 -0.00051 0.00000 -0.00462 -0.00462 2.07681 A12 2.07254 0.00021 0.00000 0.00180 0.00179 2.07434 A13 2.45676 -0.00029 0.00000 -0.00030 -0.00029 2.45646 A14 1.69096 0.00003 0.00000 0.00127 0.00126 1.69222 A15 1.98605 0.00018 0.00000 0.00066 0.00066 1.98671 A16 1.00616 0.00054 0.00000 0.00258 0.00258 1.00874 A17 1.69096 0.00003 0.00000 0.00127 0.00126 1.69222 A18 2.45676 -0.00029 0.00000 -0.00030 -0.00029 2.45646 A19 2.07254 0.00021 0.00000 0.00180 0.00179 2.07434 A20 2.08144 -0.00051 0.00000 -0.00462 -0.00462 2.07681 A21 1.98605 0.00018 0.00000 0.00066 0.00066 1.98671 A22 2.10566 -0.00029 0.00000 -0.00416 -0.00416 2.10150 A23 2.06211 0.00014 0.00000 0.00136 0.00135 2.06346 A24 2.06211 0.00014 0.00000 0.00136 0.00135 2.06346 A25 1.00616 0.00054 0.00000 0.00258 0.00258 1.00874 A26 1.69096 0.00003 0.00000 0.00127 0.00126 1.69222 A27 2.45676 -0.00029 0.00000 -0.00030 -0.00029 2.45646 A28 2.07254 0.00021 0.00000 0.00180 0.00179 2.07434 A29 2.08144 -0.00051 0.00000 -0.00462 -0.00462 2.07681 A30 1.98605 0.00018 0.00000 0.00066 0.00066 1.98671 D1 0.76568 0.00009 0.00000 -0.00262 -0.00261 0.76307 D2 -2.02466 0.00010 0.00000 0.00167 0.00167 -2.02299 D3 3.10635 0.00001 0.00000 -0.00097 -0.00097 3.10538 D4 0.31601 0.00003 0.00000 0.00331 0.00331 0.31932 D5 -0.61839 -0.00015 0.00000 -0.00475 -0.00475 -0.62314 D6 2.87445 -0.00014 0.00000 -0.00047 -0.00047 2.87398 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05068 -0.00012 0.00000 -0.00075 -0.00075 1.04993 D9 -1.43134 -0.00009 0.00000 -0.00452 -0.00452 -1.43586 D10 1.43134 0.00009 0.00000 0.00452 0.00452 1.43586 D11 -0.65957 -0.00002 0.00000 0.00377 0.00377 -0.65580 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05068 0.00012 0.00000 0.00075 0.00075 -1.04993 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65957 0.00002 0.00000 -0.00377 -0.00377 0.65580 D16 -0.76568 -0.00009 0.00000 0.00262 0.00261 -0.76307 D17 -3.10635 -0.00001 0.00000 0.00097 0.00097 -3.10538 D18 0.61839 0.00015 0.00000 0.00475 0.00475 0.62314 D19 2.02466 -0.00010 0.00000 -0.00167 -0.00167 2.02299 D20 -0.31601 -0.00003 0.00000 -0.00331 -0.00331 -0.31932 D21 -2.87445 0.00014 0.00000 0.00047 0.00047 -2.87398 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05068 0.00012 0.00000 0.00075 0.00075 -1.04993 D24 1.43134 0.00009 0.00000 0.00452 0.00452 1.43586 D25 -1.43134 -0.00009 0.00000 -0.00452 -0.00452 -1.43586 D26 0.65957 0.00002 0.00000 -0.00377 -0.00377 0.65580 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05068 -0.00012 0.00000 -0.00075 -0.00075 1.04993 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65957 -0.00002 0.00000 0.00377 0.00377 -0.65580 D31 0.76568 0.00009 0.00000 -0.00262 -0.00261 0.76307 D32 -2.02466 0.00010 0.00000 0.00167 0.00167 -2.02299 D33 -0.61839 -0.00015 0.00000 -0.00475 -0.00475 -0.62314 D34 2.87445 -0.00014 0.00000 -0.00047 -0.00047 2.87398 D35 3.10635 0.00001 0.00000 -0.00097 -0.00097 3.10538 D36 0.31601 0.00003 0.00000 0.00331 0.00331 0.31932 D37 -0.76568 -0.00009 0.00000 0.00262 0.00261 -0.76307 D38 0.61839 0.00015 0.00000 0.00475 0.00475 0.62314 D39 -3.10635 -0.00001 0.00000 0.00097 0.00097 -3.10538 D40 2.02466 -0.00010 0.00000 -0.00167 -0.00167 2.02299 D41 -2.87445 0.00014 0.00000 0.00047 0.00047 -2.87398 D42 -0.31601 -0.00003 0.00000 -0.00331 -0.00331 -0.31932 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.006832 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-2.564600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510319 0.111423 0.423103 2 6 0 1.118406 -0.472006 -0.774499 3 6 0 0.142210 0.125295 -1.560953 4 6 0 -0.142210 -0.125295 1.560953 5 6 0 -1.118406 0.472006 0.774499 6 6 0 -1.510319 -0.111423 -0.423103 7 1 0 2.244231 -0.388030 1.030880 8 1 0 1.318988 -1.518952 -0.920130 9 1 0 -1.318988 1.518952 0.920130 10 1 0 -1.548064 -1.182978 -0.489779 11 1 0 -2.244231 0.388030 -1.030880 12 1 0 1.548064 1.182978 0.489779 13 1 0 -0.168199 -0.363570 -2.467667 14 1 0 0.100312 1.197657 -1.609776 15 1 0 -0.100312 -1.197657 1.609776 16 1 0 0.168199 0.363570 2.467667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388610 0.000000 3 C 2.410061 1.388610 0.000000 4 C 2.020294 2.676508 3.144834 0.000000 5 C 2.676508 2.879910 2.676508 1.388610 0.000000 6 C 3.144834 2.676508 2.020294 2.410061 1.388610 7 H 1.075860 2.129303 3.376329 2.458680 3.480333 8 H 2.121087 1.075889 2.121087 3.198930 3.574433 9 H 3.198930 3.574433 3.198930 2.121087 1.075889 10 H 3.444204 2.774276 2.390819 2.701966 2.126494 11 H 4.035744 3.480333 2.458680 3.376329 2.129303 12 H 1.074290 2.126494 2.701966 2.390819 2.774276 13 H 3.376329 2.129303 1.075860 4.035744 3.480333 14 H 2.701966 2.126494 1.074290 3.444204 2.774276 15 H 2.390819 2.774276 3.444204 1.074290 2.126494 16 H 2.458680 3.480333 4.035744 1.075860 2.129303 6 7 8 9 10 6 C 0.000000 7 H 4.035744 0.000000 8 H 3.198930 2.437520 0.000000 9 H 2.121087 4.042942 4.424290 0.000000 10 H 1.074290 4.162434 2.918573 3.056264 0.000000 11 H 1.075860 4.999942 4.042942 2.437520 1.801528 12 H 3.444204 1.801528 3.056264 2.918573 4.017872 13 H 2.458680 4.249736 2.437520 4.042942 2.547057 14 H 2.390819 3.752847 3.056264 2.918573 3.104667 15 H 2.701966 2.547057 2.918573 3.056264 2.550360 16 H 3.376329 2.634230 4.042942 2.437520 3.752847 11 12 13 14 15 11 H 0.000000 12 H 4.162434 0.000000 13 H 2.634230 3.752847 0.000000 14 H 2.547057 2.550360 1.801528 0.000000 15 H 3.752847 3.104667 4.162434 4.017872 0.000000 16 H 4.249736 2.547057 4.999942 4.162434 1.801528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010147 -1.205030 2 6 0 -0.628163 1.295717 0.000000 3 6 0 0.000000 1.010147 1.205030 4 6 0 0.000000 -1.010147 -1.205030 5 6 0 0.628163 -1.295717 0.000000 6 6 0 0.000000 -1.010147 1.205030 7 1 0 -0.521131 1.209634 -2.124868 8 1 0 -1.696950 1.419136 0.000000 9 1 0 1.696950 -1.419136 0.000000 10 1 0 -1.065386 -1.129023 1.275180 11 1 0 0.521131 -1.209634 2.124868 12 1 0 1.065386 1.129023 -1.275180 13 1 0 -0.521131 1.209634 2.124868 14 1 0 1.065386 1.129023 1.275180 15 1 0 -1.065386 -1.129023 -1.275180 16 1 0 0.521131 -1.209634 -2.124868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977483 4.0329034 2.4735869 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8357163868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316369 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364328 0.000372478 0.000512058 2 6 -0.000061426 -0.000258414 0.000040550 3 6 -0.000346638 0.000379687 -0.000518997 4 6 0.000346638 -0.000379687 0.000518997 5 6 0.000061426 0.000258414 -0.000040550 6 6 -0.000364328 -0.000372478 -0.000512058 7 1 -0.000046749 -0.000033997 0.000223482 8 1 0.000096461 0.000068125 -0.000066039 9 1 -0.000096461 -0.000068125 0.000066039 10 1 -0.000150574 0.000048394 0.000040294 11 1 0.000046749 0.000033997 -0.000223482 12 1 0.000150574 -0.000048394 -0.000040294 13 1 -0.000225719 -0.000032183 -0.000036064 14 1 0.000090875 -0.000047788 -0.000126870 15 1 -0.000090875 0.000047788 0.000126870 16 1 0.000225719 0.000032183 0.000036064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518997 RMS 0.000234317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641253 RMS 0.000181096 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00801 0.00970 0.01302 0.01388 Eigenvalues --- 0.01612 0.01987 0.02002 0.02160 0.02635 Eigenvalues --- 0.02670 0.03395 0.03511 0.06024 0.06277 Eigenvalues --- 0.08150 0.08281 0.08739 0.09961 0.10964 Eigenvalues --- 0.11844 0.12520 0.13843 0.14964 0.14980 Eigenvalues --- 0.15394 0.18091 0.28406 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34466 Eigenvalues --- 0.34551 0.34598 0.34623 0.37305 0.39079 Eigenvalues --- 0.39079 0.421631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D11 D30 D15 1 0.25302 0.25302 0.22633 0.22633 0.22633 D26 D10 D24 D9 D25 1 0.22633 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.9715 Tangent TS vect // Eig F Eigenval 1 R1 0.02952 -0.00645 0.00000 0.01388 2 R2 -0.65774 0.63233 0.00000 0.00801 3 R3 0.00178 0.00000 -0.00007 0.00970 4 R4 0.00131 0.00000 0.00005 0.01302 5 R5 -0.02952 0.00645 0.00000 0.00456 6 R6 0.00000 0.00000 0.00000 0.01612 7 R7 0.65774 -0.63233 0.00000 0.01987 8 R8 -0.00178 0.00000 0.00000 0.02002 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02952 0.00645 0.00000 0.02635 11 R11 -0.00131 0.00000 0.00010 0.02670 12 R12 -0.00178 0.00000 0.00000 0.03395 13 R13 0.02952 -0.00645 0.00000 0.03511 14 R14 0.00000 0.00000 0.00000 0.06024 15 R15 0.00131 0.00000 0.00017 0.06277 16 R16 0.00178 0.00000 -0.00008 0.08150 17 A1 0.07375 -0.07436 0.00000 0.08281 18 A2 -0.00157 -0.01941 0.00000 0.08739 19 A3 -0.01401 -0.00117 0.00048 0.09961 20 A4 -0.01443 0.02107 0.00000 0.10964 21 A5 0.00680 0.01809 0.00000 0.11844 22 A6 -0.01686 0.01982 0.00000 0.12520 23 A7 0.00000 0.00000 0.00050 0.13843 24 A8 0.01051 0.00021 0.00000 0.14964 25 A9 -0.01051 -0.00021 0.00000 0.14980 26 A10 -0.07375 0.07436 0.00000 0.15394 27 A11 0.00157 0.01941 0.00000 0.18091 28 A12 0.01401 0.00117 0.00000 0.28406 29 A13 0.01443 -0.02107 0.00000 0.34436 30 A14 -0.00680 -0.01809 0.00000 0.34436 31 A15 0.01686 -0.01982 0.00000 0.34436 32 A16 -0.07375 0.07436 0.00000 0.34441 33 A17 -0.00680 -0.01809 0.00000 0.34441 34 A18 0.01443 -0.02107 0.00000 0.34441 35 A19 0.01401 0.00117 0.00016 0.34466 36 A20 0.00157 0.01941 -0.00012 0.34551 37 A21 0.01686 -0.01982 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00007 0.34623 39 A23 -0.01051 -0.00021 0.00000 0.37305 40 A24 0.01051 0.00021 0.00000 0.39079 41 A25 0.07375 -0.07436 0.00000 0.39079 42 A26 0.00680 0.01809 0.00152 0.42163 43 A27 -0.01443 0.02107 0.000001000.00000 44 A28 -0.01401 -0.00117 0.000001000.00000 45 A29 -0.00157 -0.01941 0.000001000.00000 46 A30 -0.01686 0.01982 0.000001000.00000 47 D1 0.06142 -0.05697 0.000001000.00000 48 D2 0.06352 -0.05692 0.000001000.00000 49 D3 0.05658 -0.03718 0.000001000.00000 50 D4 0.05867 -0.03714 0.000001000.00000 51 D5 -0.00826 -0.03207 0.000001000.00000 52 D6 -0.00616 -0.03203 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03758 -0.00313 0.000001000.00000 55 D9 0.08896 -0.12736 0.000001000.00000 56 D10 -0.08896 0.12736 0.000001000.00000 57 D11 -0.05138 0.12423 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03758 0.00313 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05138 -0.12423 0.000001000.00000 62 D16 0.06142 -0.05697 0.000001000.00000 63 D17 0.05658 -0.03718 0.000001000.00000 64 D18 -0.00826 -0.03207 0.000001000.00000 65 D19 0.06352 -0.05692 0.000001000.00000 66 D20 0.05867 -0.03714 0.000001000.00000 67 D21 -0.00616 -0.03203 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03758 -0.00313 0.000001000.00000 70 D24 0.08896 -0.12736 0.000001000.00000 71 D25 -0.08896 0.12736 0.000001000.00000 72 D26 -0.05138 0.12423 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03758 0.00313 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05138 -0.12423 0.000001000.00000 77 D31 -0.06142 0.05697 0.000001000.00000 78 D32 -0.06352 0.05692 0.000001000.00000 79 D33 0.00826 0.03207 0.000001000.00000 80 D34 0.00616 0.03203 0.000001000.00000 81 D35 -0.05658 0.03718 0.000001000.00000 82 D36 -0.05867 0.03714 0.000001000.00000 83 D37 -0.06142 0.05697 0.000001000.00000 84 D38 0.00826 0.03207 0.000001000.00000 85 D39 -0.05658 0.03718 0.000001000.00000 86 D40 -0.06352 0.05692 0.000001000.00000 87 D41 0.00616 0.03203 0.000001000.00000 88 D42 -0.05867 0.03714 0.000001000.00000 RFO step: Lambda0=1.388310974D-02 Lambda=-1.13665771D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146206 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.47D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 0.00064 0.00000 0.00191 0.00191 2.62600 R2 5.94288 0.00014 0.00000 0.00024 0.00024 5.94311 R3 2.03308 0.00011 0.00000 0.00035 0.00035 2.03343 R4 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R5 2.62409 0.00064 0.00000 0.00191 0.00191 2.62600 R6 2.03314 -0.00004 0.00000 -0.00014 -0.00014 2.03300 R7 5.94288 0.00014 0.00000 0.00024 0.00024 5.94311 R8 2.03308 0.00011 0.00000 0.00035 0.00035 2.03343 R9 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R10 2.62409 0.00064 0.00000 0.00191 0.00191 2.62600 R11 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R12 2.03308 0.00011 0.00000 0.00035 0.00035 2.03343 R13 2.62409 0.00064 0.00000 0.00191 0.00191 2.62600 R14 2.03314 -0.00004 0.00000 -0.00014 -0.00014 2.03300 R15 2.03011 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R16 2.03308 0.00011 0.00000 0.00035 0.00035 2.03343 A1 1.00874 -0.00034 0.00000 -0.00075 -0.00075 1.00799 A2 2.07681 0.00024 0.00000 0.00054 0.00054 2.07735 A3 2.07434 -0.00004 0.00000 -0.00076 -0.00076 2.07357 A4 2.45646 -0.00005 0.00000 -0.00077 -0.00077 2.45569 A5 1.69222 0.00019 0.00000 0.00175 0.00175 1.69398 A6 1.98671 -0.00011 0.00000 -0.00038 -0.00038 1.98633 A7 2.10150 0.00001 0.00000 0.00032 0.00032 2.10182 A8 2.06346 0.00000 0.00000 -0.00035 -0.00035 2.06311 A9 2.06346 0.00000 0.00000 -0.00035 -0.00035 2.06311 A10 1.00874 -0.00034 0.00000 -0.00075 -0.00075 1.00799 A11 2.07681 0.00024 0.00000 0.00054 0.00054 2.07735 A12 2.07434 -0.00004 0.00000 -0.00076 -0.00076 2.07357 A13 2.45646 -0.00005 0.00000 -0.00077 -0.00077 2.45569 A14 1.69222 0.00019 0.00000 0.00175 0.00175 1.69398 A15 1.98671 -0.00011 0.00000 -0.00038 -0.00038 1.98633 A16 1.00874 -0.00034 0.00000 -0.00075 -0.00075 1.00799 A17 1.69222 0.00019 0.00000 0.00175 0.00175 1.69398 A18 2.45646 -0.00005 0.00000 -0.00077 -0.00077 2.45569 A19 2.07434 -0.00004 0.00000 -0.00076 -0.00076 2.07357 A20 2.07681 0.00024 0.00000 0.00054 0.00054 2.07735 A21 1.98671 -0.00011 0.00000 -0.00038 -0.00038 1.98633 A22 2.10150 0.00001 0.00000 0.00032 0.00032 2.10182 A23 2.06346 0.00000 0.00000 -0.00035 -0.00035 2.06311 A24 2.06346 0.00000 0.00000 -0.00035 -0.00035 2.06311 A25 1.00874 -0.00034 0.00000 -0.00075 -0.00075 1.00799 A26 1.69222 0.00019 0.00000 0.00175 0.00175 1.69398 A27 2.45646 -0.00005 0.00000 -0.00077 -0.00077 2.45569 A28 2.07434 -0.00004 0.00000 -0.00076 -0.00076 2.07357 A29 2.07681 0.00024 0.00000 0.00054 0.00054 2.07735 A30 1.98671 -0.00011 0.00000 -0.00038 -0.00038 1.98633 D1 0.76307 0.00004 0.00000 -0.00081 -0.00081 0.76226 D2 -2.02299 0.00004 0.00000 0.00043 0.00042 -2.02257 D3 3.10538 -0.00015 0.00000 -0.00203 -0.00203 3.10335 D4 0.31932 -0.00015 0.00000 -0.00080 -0.00080 0.31852 D5 -0.62314 -0.00001 0.00000 -0.00326 -0.00326 -0.62641 D6 2.87398 -0.00001 0.00000 -0.00203 -0.00203 2.87195 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04993 0.00009 0.00000 0.00190 0.00190 1.05183 D9 -1.43586 0.00003 0.00000 0.00039 0.00039 -1.43547 D10 1.43586 -0.00003 0.00000 -0.00039 -0.00039 1.43547 D11 -0.65580 0.00006 0.00000 0.00151 0.00151 -0.65429 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04993 -0.00009 0.00000 -0.00190 -0.00190 -1.05183 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65580 -0.00006 0.00000 -0.00151 -0.00151 0.65429 D16 -0.76307 -0.00004 0.00000 0.00081 0.00081 -0.76226 D17 -3.10538 0.00015 0.00000 0.00203 0.00203 -3.10335 D18 0.62314 0.00001 0.00000 0.00326 0.00326 0.62641 D19 2.02299 -0.00004 0.00000 -0.00042 -0.00042 2.02257 D20 -0.31932 0.00015 0.00000 0.00080 0.00080 -0.31852 D21 -2.87398 0.00001 0.00000 0.00203 0.00203 -2.87195 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04993 -0.00009 0.00000 -0.00190 -0.00190 -1.05183 D24 1.43586 -0.00003 0.00000 -0.00039 -0.00039 1.43547 D25 -1.43586 0.00003 0.00000 0.00039 0.00039 -1.43547 D26 0.65580 -0.00006 0.00000 -0.00151 -0.00151 0.65429 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04993 0.00009 0.00000 0.00190 0.00190 1.05183 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65580 0.00006 0.00000 0.00151 0.00151 -0.65429 D31 0.76307 0.00004 0.00000 -0.00081 -0.00081 0.76226 D32 -2.02299 0.00004 0.00000 0.00042 0.00042 -2.02257 D33 -0.62314 -0.00001 0.00000 -0.00326 -0.00326 -0.62641 D34 2.87398 -0.00001 0.00000 -0.00203 -0.00203 2.87195 D35 3.10538 -0.00015 0.00000 -0.00203 -0.00203 3.10335 D36 0.31932 -0.00015 0.00000 -0.00080 -0.00080 0.31852 D37 -0.76307 -0.00004 0.00000 0.00081 0.00081 -0.76226 D38 0.62314 0.00001 0.00000 0.00326 0.00326 0.62641 D39 -3.10538 0.00015 0.00000 0.00203 0.00203 -3.10335 D40 2.02299 -0.00004 0.00000 -0.00043 -0.00042 2.02257 D41 -2.87398 0.00001 0.00000 0.00203 0.00203 -2.87195 D42 -0.31932 0.00015 0.00000 0.00080 0.00080 -0.31852 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.005148 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-5.684376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509933 0.111941 0.424573 2 6 0 1.118130 -0.471349 -0.774304 3 6 0 0.140702 0.125824 -1.561110 4 6 0 -0.140702 -0.125824 1.561110 5 6 0 -1.118130 0.471349 0.774304 6 6 0 -1.509933 -0.111941 -0.424573 7 1 0 2.243006 -0.387947 1.033330 8 1 0 1.318676 -1.518231 -0.919910 9 1 0 -1.318676 1.518231 0.919910 10 1 0 -1.549465 -1.183443 -0.490328 11 1 0 -2.243006 0.387947 -1.033330 12 1 0 1.549465 1.183443 0.490328 13 1 0 -0.170924 -0.363472 -2.467392 14 1 0 0.100300 1.198136 -1.611276 15 1 0 -0.100300 -1.198136 1.611276 16 1 0 0.170924 0.363472 2.467392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389620 0.000000 3 C 2.412037 1.389620 0.000000 4 C 2.018128 2.675481 3.144959 0.000000 5 C 2.675481 2.878840 2.675481 1.389620 0.000000 6 C 3.144959 2.675481 2.018128 2.412037 1.389620 7 H 1.076043 2.130690 3.378574 2.455468 3.478896 8 H 2.121715 1.075816 2.121715 3.197505 3.573067 9 H 3.197505 3.573067 3.197505 2.121715 1.075816 10 H 3.446010 2.775569 2.391112 2.703991 2.126895 11 H 4.035618 3.478896 2.455468 3.378574 2.130690 12 H 1.074245 2.126895 2.703991 2.391112 2.775569 13 H 3.378574 2.130690 1.076043 4.035618 3.478896 14 H 2.703991 2.126895 1.074245 3.446010 2.775569 15 H 2.391112 2.775569 3.446010 1.074245 2.126895 16 H 2.455468 3.478896 4.035618 1.076043 2.130690 6 7 8 9 10 6 C 0.000000 7 H 4.035618 0.000000 8 H 3.197505 2.438662 0.000000 9 H 2.121715 4.041281 4.422743 0.000000 10 H 1.074245 4.163794 2.919393 3.056317 0.000000 11 H 1.076043 4.999740 4.041281 2.438662 1.801421 12 H 3.446010 1.801421 3.056317 2.919393 4.020846 13 H 2.455468 4.252376 2.438662 4.041281 2.545881 14 H 2.391112 3.755102 3.056317 2.919393 3.106472 15 H 2.703991 2.545881 2.919393 3.056317 2.552849 16 H 3.378574 2.629580 4.041281 2.438662 3.755102 11 12 13 14 15 11 H 0.000000 12 H 4.163794 0.000000 13 H 2.629580 3.755102 0.000000 14 H 2.545881 2.552849 1.801421 0.000000 15 H 3.755102 3.106472 4.163794 4.020846 0.000000 16 H 4.252376 2.545881 4.999740 4.163794 1.801421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009064 -1.206019 2 6 0 -0.628312 1.295050 0.000000 3 6 0 0.000000 1.009064 1.206019 4 6 0 0.000000 -1.009064 -1.206019 5 6 0 0.628312 -1.295050 0.000000 6 6 0 0.000000 -1.009064 1.206019 7 1 0 -0.521544 1.206923 -2.126188 8 1 0 -1.697109 1.417740 0.000000 9 1 0 1.697109 -1.417740 0.000000 10 1 0 -1.065023 -1.130606 1.276424 11 1 0 0.521544 -1.206923 2.126188 12 1 0 1.065023 1.130606 -1.276424 13 1 0 -0.521544 1.206923 2.126188 14 1 0 1.065023 1.130606 1.276424 15 1 0 -1.065023 -1.130606 -1.276424 16 1 0 0.521544 -1.206923 -2.126188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913673 4.0381292 2.4737726 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8075199750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000189 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320742 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105042 -0.000073409 -0.000268627 2 6 -0.000165434 0.000142433 0.000115071 3 6 0.000287936 -0.000075263 -0.000003391 4 6 -0.000287936 0.000075263 0.000003391 5 6 0.000165434 -0.000142433 -0.000115071 6 6 -0.000105042 0.000073409 0.000268627 7 1 -0.000036513 -0.000021174 -0.000025441 8 1 0.000058164 0.000001696 -0.000040095 9 1 -0.000058164 -0.000001696 0.000040095 10 1 -0.000027031 -0.000015621 -0.000062027 11 1 0.000036513 0.000021174 0.000025441 12 1 0.000027031 0.000015621 0.000062027 13 1 0.000010659 -0.000021653 0.000042969 14 1 -0.000048261 0.000016384 -0.000047163 15 1 0.000048261 -0.000016384 0.000047163 16 1 -0.000010659 0.000021653 -0.000042969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287936 RMS 0.000103593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258609 RMS 0.000074437 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00903 0.00457 0.00800 0.01386 0.01613 Eigenvalues --- 0.01986 0.02002 0.02067 0.02160 0.02498 Eigenvalues --- 0.02638 0.03395 0.03516 0.06024 0.06120 Eigenvalues --- 0.08271 0.08287 0.08745 0.10565 0.10960 Eigenvalues --- 0.11842 0.12517 0.13280 0.14958 0.14975 Eigenvalues --- 0.15398 0.18094 0.28557 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34466 Eigenvalues --- 0.34567 0.34598 0.34631 0.37307 0.39079 Eigenvalues --- 0.39079 0.461691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D21 D34 D41 D5 1 0.27379 -0.27379 0.27379 -0.27379 0.25984 D33 D18 D38 D32 D2 1 0.25984 -0.25984 -0.25984 0.17456 0.17456 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9715 Tangent TS vect // Eig F Eigenval 1 R1 0.02949 -0.00644 0.00000 0.01386 2 R2 -0.65786 0.63261 0.00000 0.00457 3 R3 0.00178 0.00000 0.00000 0.00800 4 R4 0.00131 0.00000 -0.00010 -0.00903 5 R5 -0.02949 0.00644 0.00000 0.01613 6 R6 0.00000 0.00000 0.00000 0.01986 7 R7 0.65786 -0.63261 0.00000 0.02002 8 R8 -0.00178 0.00000 -0.00007 0.02067 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02949 0.00644 -0.00005 0.02498 11 R11 -0.00131 0.00000 0.00000 0.02638 12 R12 -0.00178 0.00000 0.00000 0.03395 13 R13 0.02949 -0.00644 0.00000 0.03516 14 R14 0.00000 0.00000 0.00000 0.06024 15 R15 0.00131 0.00000 0.00024 0.06120 16 R16 0.00178 0.00000 0.00005 0.08271 17 A1 0.07362 -0.07425 0.00000 0.08287 18 A2 -0.00143 -0.01935 0.00000 0.08745 19 A3 -0.01412 -0.00121 -0.00014 0.10565 20 A4 -0.01439 0.02103 0.00000 0.10960 21 A5 0.00688 0.01802 0.00000 0.11842 22 A6 -0.01690 0.01972 0.00000 0.12517 23 A7 0.00000 0.00000 0.00011 0.13280 24 A8 0.01057 0.00021 0.00000 0.14958 25 A9 -0.01057 -0.00021 0.00000 0.14975 26 A10 -0.07362 0.07425 0.00000 0.15398 27 A11 0.00143 0.01935 0.00000 0.18094 28 A12 0.01412 0.00121 0.00010 0.28557 29 A13 0.01439 -0.02103 0.00000 0.34436 30 A14 -0.00688 -0.01802 0.00000 0.34436 31 A15 0.01690 -0.01972 0.00000 0.34436 32 A16 -0.07362 0.07425 0.00000 0.34441 33 A17 -0.00688 -0.01802 0.00000 0.34441 34 A18 0.01439 -0.02103 0.00000 0.34441 35 A19 0.01412 0.00121 -0.00001 0.34466 36 A20 0.00143 0.01935 0.00003 0.34567 37 A21 0.01690 -0.01972 0.00000 0.34598 38 A22 0.00000 0.00000 0.00003 0.34631 39 A23 -0.01057 -0.00021 0.00000 0.37307 40 A24 0.01057 0.00021 0.00000 0.39079 41 A25 0.07362 -0.07425 0.00000 0.39079 42 A26 0.00688 0.01802 -0.00060 0.46169 43 A27 -0.01439 0.02103 0.000001000.00000 44 A28 -0.01412 -0.00121 0.000001000.00000 45 A29 -0.00143 -0.01935 0.000001000.00000 46 A30 -0.01690 0.01972 0.000001000.00000 47 D1 0.06134 -0.05691 0.000001000.00000 48 D2 0.06345 -0.05686 0.000001000.00000 49 D3 0.05651 -0.03717 0.000001000.00000 50 D4 0.05863 -0.03713 0.000001000.00000 51 D5 -0.00823 -0.03220 0.000001000.00000 52 D6 -0.00612 -0.03216 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03752 -0.00290 0.000001000.00000 55 D9 0.08886 -0.12694 0.000001000.00000 56 D10 -0.08886 0.12694 0.000001000.00000 57 D11 -0.05134 0.12404 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03752 0.00290 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05134 -0.12404 0.000001000.00000 62 D16 0.06134 -0.05691 0.000001000.00000 63 D17 0.05651 -0.03717 0.000001000.00000 64 D18 -0.00823 -0.03220 0.000001000.00000 65 D19 0.06345 -0.05686 0.000001000.00000 66 D20 0.05863 -0.03713 0.000001000.00000 67 D21 -0.00612 -0.03216 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03752 -0.00290 0.000001000.00000 70 D24 0.08886 -0.12694 0.000001000.00000 71 D25 -0.08886 0.12694 0.000001000.00000 72 D26 -0.05134 0.12404 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03752 0.00290 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05134 -0.12404 0.000001000.00000 77 D31 -0.06134 0.05691 0.000001000.00000 78 D32 -0.06345 0.05686 0.000001000.00000 79 D33 0.00823 0.03220 0.000001000.00000 80 D34 0.00612 0.03216 0.000001000.00000 81 D35 -0.05651 0.03717 0.000001000.00000 82 D36 -0.05863 0.03713 0.000001000.00000 83 D37 -0.06134 0.05691 0.000001000.00000 84 D38 0.00823 0.03220 0.000001000.00000 85 D39 -0.05651 0.03717 0.000001000.00000 86 D40 -0.06345 0.05686 0.000001000.00000 87 D41 0.00612 0.03216 0.000001000.00000 88 D42 -0.05863 0.03713 0.000001000.00000 RFO step: Lambda0=1.386455887D-02 Lambda=-1.19331879D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09477291 RMS(Int)= 0.00518016 Iteration 2 RMS(Cart)= 0.00641090 RMS(Int)= 0.00167349 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00167341 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00167341 ClnCor: largest displacement from symmetrization is 6.37D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62600 -0.00026 0.00000 0.00609 0.00372 2.62972 R2 5.94311 0.00017 0.00000 0.02918 0.03126 5.97437 R3 2.03343 -0.00003 0.00000 0.00164 0.00164 2.03506 R4 2.03003 0.00002 0.00000 0.00476 0.00476 2.03479 R5 2.62600 -0.00026 0.00000 0.00609 0.00372 2.62972 R6 2.03300 0.00001 0.00000 -0.00175 -0.00175 2.03124 R7 5.94311 0.00017 0.00000 0.02918 0.03126 5.97437 R8 2.03343 -0.00003 0.00000 0.00164 0.00164 2.03506 R9 2.03003 0.00002 0.00000 0.00476 0.00476 2.03479 R10 2.62600 -0.00026 0.00000 0.00609 0.00372 2.62972 R11 2.03003 0.00002 0.00000 0.00476 0.00476 2.03479 R12 2.03343 -0.00003 0.00000 0.00164 0.00164 2.03506 R13 2.62600 -0.00026 0.00000 0.00609 0.00372 2.62972 R14 2.03300 0.00001 0.00000 -0.00175 -0.00175 2.03124 R15 2.03003 0.00002 0.00000 0.00476 0.00476 2.03479 R16 2.03343 -0.00003 0.00000 0.00164 0.00164 2.03506 A1 1.00799 0.00010 0.00000 0.04252 0.04080 1.04880 A2 2.07735 -0.00009 0.00000 -0.05517 -0.05498 2.02236 A3 2.07357 0.00006 0.00000 0.00597 0.00322 2.07679 A4 2.45569 -0.00004 0.00000 0.02320 0.02404 2.47973 A5 1.69398 0.00001 0.00000 0.03642 0.03629 1.73027 A6 1.98633 0.00001 0.00000 -0.01743 -0.02129 1.96504 A7 2.10182 0.00012 0.00000 0.03917 0.03469 2.13651 A8 2.06311 -0.00005 0.00000 -0.01714 -0.01516 2.04795 A9 2.06311 -0.00005 0.00000 -0.01714 -0.01516 2.04795 A10 1.00799 0.00010 0.00000 0.04252 0.04080 1.04880 A11 2.07735 -0.00009 0.00000 -0.05517 -0.05498 2.02236 A12 2.07357 0.00006 0.00000 0.00597 0.00322 2.07679 A13 2.45569 -0.00004 0.00000 0.02320 0.02404 2.47973 A14 1.69398 0.00001 0.00000 0.03642 0.03629 1.73027 A15 1.98633 0.00001 0.00000 -0.01743 -0.02129 1.96504 A16 1.00799 0.00010 0.00000 0.04252 0.04080 1.04880 A17 1.69398 0.00001 0.00000 0.03642 0.03629 1.73027 A18 2.45569 -0.00004 0.00000 0.02320 0.02404 2.47973 A19 2.07357 0.00006 0.00000 0.00597 0.00322 2.07679 A20 2.07735 -0.00009 0.00000 -0.05517 -0.05498 2.02236 A21 1.98633 0.00001 0.00000 -0.01743 -0.02129 1.96504 A22 2.10182 0.00012 0.00000 0.03917 0.03469 2.13651 A23 2.06311 -0.00005 0.00000 -0.01714 -0.01516 2.04795 A24 2.06311 -0.00005 0.00000 -0.01714 -0.01516 2.04795 A25 1.00799 0.00010 0.00000 0.04252 0.04080 1.04880 A26 1.69398 0.00001 0.00000 0.03642 0.03629 1.73027 A27 2.45569 -0.00004 0.00000 0.02320 0.02404 2.47973 A28 2.07357 0.00006 0.00000 0.00597 0.00322 2.07679 A29 2.07735 -0.00009 0.00000 -0.05517 -0.05498 2.02236 A30 1.98633 0.00001 0.00000 -0.01743 -0.02129 1.96504 D1 0.76226 0.00001 0.00000 -0.12020 -0.12082 0.64144 D2 -2.02257 -0.00001 0.00000 -0.13167 -0.13142 -2.15398 D3 3.10335 0.00002 0.00000 -0.06688 -0.06920 3.03414 D4 0.31852 -0.00001 0.00000 -0.07834 -0.07980 0.23872 D5 -0.62641 -0.00001 0.00000 -0.19407 -0.19344 -0.81984 D6 2.87195 -0.00004 0.00000 -0.20553 -0.20403 2.66792 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05183 -0.00005 0.00000 0.02596 0.02535 1.07718 D9 -1.43547 -0.00001 0.00000 -0.05303 -0.05444 -1.48991 D10 1.43547 0.00001 0.00000 0.05303 0.05444 1.48991 D11 -0.65429 -0.00004 0.00000 0.07899 0.07979 -0.57450 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05183 0.00005 0.00000 -0.02596 -0.02535 -1.07718 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65429 0.00004 0.00000 -0.07899 -0.07979 0.57450 D16 -0.76226 -0.00001 0.00000 0.12020 0.12082 -0.64144 D17 -3.10335 -0.00002 0.00000 0.06688 0.06920 -3.03414 D18 0.62641 0.00001 0.00000 0.19407 0.19344 0.81984 D19 2.02257 0.00001 0.00000 0.13167 0.13142 2.15398 D20 -0.31852 0.00001 0.00000 0.07834 0.07980 -0.23872 D21 -2.87195 0.00004 0.00000 0.20553 0.20403 -2.66792 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05183 0.00005 0.00000 -0.02596 -0.02535 -1.07718 D24 1.43547 0.00001 0.00000 0.05303 0.05444 1.48991 D25 -1.43547 -0.00001 0.00000 -0.05303 -0.05444 -1.48991 D26 0.65429 0.00004 0.00000 -0.07899 -0.07979 0.57450 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05183 -0.00005 0.00000 0.02596 0.02535 1.07718 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65429 -0.00004 0.00000 0.07899 0.07979 -0.57450 D31 0.76226 0.00001 0.00000 -0.12020 -0.12082 0.64144 D32 -2.02257 -0.00001 0.00000 -0.13167 -0.13142 -2.15398 D33 -0.62641 -0.00001 0.00000 -0.19407 -0.19344 -0.81984 D34 2.87195 -0.00004 0.00000 -0.20553 -0.20403 2.66792 D35 3.10335 0.00002 0.00000 -0.06688 -0.06920 3.03414 D36 0.31852 -0.00001 0.00000 -0.07834 -0.07980 0.23872 D37 -0.76226 -0.00001 0.00000 0.12020 0.12082 -0.64144 D38 0.62641 0.00001 0.00000 0.19407 0.19344 0.81984 D39 -3.10335 -0.00002 0.00000 0.06688 0.06920 -3.03414 D40 2.02257 0.00001 0.00000 0.13167 0.13142 2.15398 D41 -2.87195 0.00004 0.00000 0.20553 0.20403 -2.66792 D42 -0.31852 0.00001 0.00000 0.07834 0.07980 -0.23872 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.336361 0.001800 NO RMS Displacement 0.096465 0.001200 NO Predicted change in Energy=-2.615325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518659 0.059689 0.434609 2 6 0 1.173397 -0.452730 -0.812284 3 6 0 0.134082 0.073727 -1.573327 4 6 0 -0.134082 -0.073727 1.573327 5 6 0 -1.173397 0.452730 0.812284 6 6 0 -1.518659 -0.059689 -0.434609 7 1 0 2.269261 -0.489892 0.977096 8 1 0 1.496670 -1.451742 -1.042182 9 1 0 -1.496670 1.451742 1.042182 10 1 0 -1.621544 -1.125224 -0.550681 11 1 0 -2.269261 0.489892 -0.977096 12 1 0 1.621544 1.125224 0.550681 13 1 0 -0.109697 -0.465771 -2.472909 14 1 0 0.069135 1.140964 -1.700648 15 1 0 -0.069135 -1.140964 1.700648 16 1 0 0.109697 0.465771 2.472909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391589 0.000000 3 C 2.439069 1.391589 0.000000 4 C 2.011475 2.746686 3.161502 0.000000 5 C 2.746686 2.994415 2.746686 1.391589 0.000000 6 C 3.161502 2.746686 2.011475 2.439069 1.391589 7 H 1.076909 2.098613 3.373620 2.510925 3.573177 8 H 2.113248 1.074888 2.113248 3.376266 3.767667 9 H 3.376266 3.767667 3.376266 2.113248 1.074888 10 H 3.497955 2.886586 2.359134 2.798142 2.132709 11 H 4.065258 3.573177 2.510925 3.373620 2.098613 12 H 1.076765 2.132709 2.798142 2.359134 2.886586 13 H 3.373620 2.098613 1.076909 4.065258 3.573177 14 H 2.798142 2.132709 1.076765 3.497955 2.886586 15 H 2.359134 2.886586 3.497955 1.076765 2.132709 16 H 2.510925 3.573177 4.065258 1.076909 2.098613 6 7 8 9 10 6 C 0.000000 7 H 4.065258 0.000000 8 H 3.376266 2.366334 0.000000 9 H 2.113248 4.237502 4.662069 0.000000 10 H 1.076765 4.228015 3.173554 3.032088 0.000000 11 H 1.076909 5.037561 4.237502 2.366334 1.791638 12 H 3.497955 1.791638 3.032088 3.173554 4.098186 13 H 2.510925 4.190770 2.366334 4.237502 2.532888 14 H 2.359134 3.830216 3.032088 3.173554 3.052282 15 H 2.798142 2.532888 3.173554 3.032088 2.734722 16 H 3.373620 2.795437 4.237502 2.366334 3.830216 11 12 13 14 15 11 H 0.000000 12 H 4.228015 0.000000 13 H 2.795437 3.830216 0.000000 14 H 2.532888 2.734722 1.791638 0.000000 15 H 3.830216 3.052282 4.228015 4.098186 0.000000 16 H 4.190770 2.532888 5.037561 4.228015 1.791638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223288 0.980638 -1.219535 2 6 0 -0.223288 1.480464 0.000000 3 6 0 0.223288 0.980638 1.219535 4 6 0 -0.223288 -0.980638 -1.219535 5 6 0 0.223288 -1.480464 0.000000 6 6 0 -0.223288 -0.980638 1.219535 7 1 0 -0.265900 1.372193 -2.095385 8 1 0 -1.147736 2.028897 0.000000 9 1 0 1.147736 -2.028897 0.000000 10 1 0 -1.279442 -0.831947 1.367361 11 1 0 0.265900 -1.372193 2.095385 12 1 0 1.279442 0.831947 -1.367361 13 1 0 -0.265900 1.372193 2.095385 14 1 0 1.279442 0.831947 1.367361 15 1 0 -1.279442 -0.831947 -1.367361 16 1 0 0.265900 -1.372193 -2.095385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6048088 3.8705912 2.3608064 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6672810072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.12D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990952 0.000000 0.000000 0.134219 Ang= 15.43 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610204837 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007545112 0.013580717 -0.001368058 2 6 -0.012364496 -0.007304840 0.008474892 3 6 0.004049764 0.013616157 -0.006437070 4 6 -0.004049764 -0.013616157 0.006437070 5 6 0.012364496 0.007304840 -0.008474892 6 6 -0.007545112 -0.013580717 0.001368058 7 1 -0.001755732 0.000772642 0.004257469 8 1 -0.003815438 -0.003299495 0.002607875 9 1 0.003815438 0.003299495 -0.002607875 10 1 0.003221314 0.000780116 -0.000623250 11 1 0.001755732 -0.000772642 -0.004257469 12 1 -0.003221314 -0.000780116 0.000623250 13 1 -0.004598373 0.000801463 0.000135022 14 1 -0.001732829 -0.000795208 0.002781875 15 1 0.001732829 0.000795208 -0.002781875 16 1 0.004598373 -0.000801463 -0.000135022 ------------------------------------------------------------------- Cartesian Forces: Max 0.013616157 RMS 0.005997019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013679649 RMS 0.005314295 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.00732 0.01372 0.01532 0.01603 Eigenvalues --- 0.01866 0.01870 0.02151 0.02210 0.02328 Eigenvalues --- 0.02747 0.03571 0.03830 0.05509 0.06390 Eigenvalues --- 0.08341 0.08936 0.09095 0.10450 0.11433 Eigenvalues --- 0.11869 0.12168 0.14408 0.15079 0.15107 Eigenvalues --- 0.16658 0.18566 0.28965 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34475 Eigenvalues --- 0.34587 0.34598 0.34639 0.37550 0.39079 Eigenvalues --- 0.39079 0.489091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.25681 0.25681 0.22686 0.22686 0.22686 D15 D24 D10 D25 D9 1 0.22686 0.22563 0.22563 0.22563 0.22563 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9370 Tangent TS vect // Eig F Eigenval 1 R1 0.02979 -0.00624 0.00000 0.01372 2 R2 -0.66212 0.60613 0.00000 0.00732 3 R3 0.00179 0.00000 0.00000 0.00457 4 R4 0.00132 0.00000 0.01003 0.01532 5 R5 -0.02979 0.00624 0.00000 0.01603 6 R6 0.00000 0.00000 0.00000 0.01866 7 R7 0.66212 -0.60613 0.00000 0.01870 8 R8 -0.00179 0.00000 0.00388 0.02151 9 R9 -0.00132 0.00000 0.00000 0.02210 10 R10 -0.02979 0.00624 0.00439 0.02328 11 R11 -0.00132 0.00000 0.00000 0.02747 12 R12 -0.00179 0.00000 0.00000 0.03571 13 R13 0.02979 -0.00624 0.00000 0.03830 14 R14 0.00000 0.00000 -0.00101 0.05509 15 R15 0.00132 0.00000 0.00000 0.06390 16 R16 0.00179 0.00000 0.00000 0.08341 17 A1 0.07649 -0.07355 -0.00799 0.08936 18 A2 -0.00554 -0.03089 0.00000 0.09095 19 A3 -0.01920 -0.00772 0.00000 0.10450 20 A4 -0.00544 0.02479 0.00000 0.11433 21 A5 0.00177 0.02140 -0.01194 0.11869 22 A6 -0.01692 0.01955 0.00000 0.12168 23 A7 0.00000 0.00000 0.02578 0.14408 24 A8 0.01324 0.00016 0.00000 0.15079 25 A9 -0.01324 -0.00016 0.00000 0.15107 26 A10 -0.07649 0.07355 0.00000 0.16658 27 A11 0.00554 0.03089 0.00000 0.18566 28 A12 0.01920 0.00772 0.00694 0.28965 29 A13 0.00544 -0.02479 0.00000 0.34436 30 A14 -0.00177 -0.02140 0.00000 0.34436 31 A15 0.01692 -0.01955 0.00000 0.34436 32 A16 -0.07649 0.07355 0.00000 0.34441 33 A17 -0.00177 -0.02140 0.00000 0.34441 34 A18 0.00544 -0.02479 0.00000 0.34441 35 A19 0.01920 0.00772 -0.00118 0.34475 36 A20 0.00554 0.03089 -0.00283 0.34587 37 A21 0.01692 -0.01955 0.00000 0.34598 38 A22 0.00000 0.00000 0.00169 0.34639 39 A23 -0.01324 -0.00016 0.00000 0.37550 40 A24 0.01324 0.00016 0.00000 0.39079 41 A25 0.07649 -0.07355 0.00000 0.39079 42 A26 0.00177 0.02140 0.03765 0.48909 43 A27 -0.00544 0.02479 0.000001000.00000 44 A28 -0.01920 -0.00772 0.000001000.00000 45 A29 -0.00554 -0.03089 0.000001000.00000 46 A30 -0.01692 0.01955 0.000001000.00000 47 D1 0.04990 -0.04417 0.000001000.00000 48 D2 0.05237 -0.04414 0.000001000.00000 49 D3 0.05255 -0.01238 0.000001000.00000 50 D4 0.05502 -0.01235 0.000001000.00000 51 D5 -0.01218 -0.03150 0.000001000.00000 52 D6 -0.00971 -0.03147 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03298 0.01176 0.000001000.00000 55 D9 0.08813 -0.15536 0.000001000.00000 56 D10 -0.08813 0.15536 0.000001000.00000 57 D11 -0.05515 0.16711 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03298 -0.01176 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05515 -0.16711 0.000001000.00000 62 D16 0.04990 -0.04417 0.000001000.00000 63 D17 0.05255 -0.01238 0.000001000.00000 64 D18 -0.01218 -0.03150 0.000001000.00000 65 D19 0.05237 -0.04414 0.000001000.00000 66 D20 0.05502 -0.01235 0.000001000.00000 67 D21 -0.00971 -0.03147 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03298 0.01176 0.000001000.00000 70 D24 0.08813 -0.15536 0.000001000.00000 71 D25 -0.08813 0.15536 0.000001000.00000 72 D26 -0.05515 0.16711 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03298 -0.01176 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05515 -0.16711 0.000001000.00000 77 D31 -0.04990 0.04417 0.000001000.00000 78 D32 -0.05237 0.04414 0.000001000.00000 79 D33 0.01218 0.03150 0.000001000.00000 80 D34 0.00971 0.03147 0.000001000.00000 81 D35 -0.05255 0.01238 0.000001000.00000 82 D36 -0.05502 0.01235 0.000001000.00000 83 D37 -0.04990 0.04417 0.000001000.00000 84 D38 0.01218 0.03150 0.000001000.00000 85 D39 -0.05255 0.01238 0.000001000.00000 86 D40 -0.05237 0.04414 0.000001000.00000 87 D41 0.00971 0.03147 0.000001000.00000 88 D42 -0.05502 0.01235 0.000001000.00000 RFO step: Lambda0=1.371837873D-02 Lambda=-1.34086403D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07074341 RMS(Int)= 0.00253610 Iteration 2 RMS(Cart)= 0.00286842 RMS(Int)= 0.00078953 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00078951 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078951 ClnCor: largest displacement from symmetrization is 7.03D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62972 0.01169 0.00000 0.00435 0.00304 2.63276 R2 5.97437 -0.01368 0.00000 -0.05449 -0.05331 5.92106 R3 2.03506 0.00053 0.00000 -0.00040 -0.00040 2.03467 R4 2.03479 -0.00101 0.00000 -0.00301 -0.00301 2.03178 R5 2.62972 0.01169 0.00000 0.00435 0.00304 2.63276 R6 2.03124 0.00136 0.00000 0.00232 0.00232 2.03357 R7 5.97437 -0.01368 0.00000 -0.05462 -0.05331 5.92106 R8 2.03506 0.00053 0.00000 -0.00040 -0.00040 2.03467 R9 2.03479 -0.00101 0.00000 -0.00301 -0.00301 2.03178 R10 2.62972 0.01169 0.00000 0.00435 0.00304 2.63276 R11 2.03479 -0.00101 0.00000 -0.00301 -0.00301 2.03178 R12 2.03506 0.00053 0.00000 -0.00040 -0.00040 2.03467 R13 2.62972 0.01169 0.00000 0.00435 0.00304 2.63276 R14 2.03124 0.00136 0.00000 0.00232 0.00232 2.03357 R15 2.03479 -0.00101 0.00000 -0.00301 -0.00301 2.03178 R16 2.03506 0.00053 0.00000 -0.00040 -0.00040 2.03467 A1 1.04880 -0.01088 0.00000 -0.03469 -0.03577 1.01302 A2 2.02236 0.00766 0.00000 0.03625 0.03641 2.05878 A3 2.07679 -0.00068 0.00000 -0.00121 -0.00204 2.07475 A4 2.47973 -0.00334 0.00000 -0.02310 -0.02232 2.45740 A5 1.73027 0.00491 0.00000 -0.00782 -0.00782 1.72245 A6 1.96504 -0.00145 0.00000 0.01298 0.01156 1.97660 A7 2.13651 -0.00238 0.00000 -0.02562 -0.02791 2.10860 A8 2.04795 0.00166 0.00000 0.01389 0.01494 2.06289 A9 2.04795 0.00166 0.00000 0.01389 0.01494 2.06289 A10 1.04880 -0.01088 0.00000 -0.03468 -0.03577 1.01302 A11 2.02236 0.00766 0.00000 0.03626 0.03641 2.05878 A12 2.07679 -0.00068 0.00000 -0.00120 -0.00204 2.07475 A13 2.47973 -0.00334 0.00000 -0.02311 -0.02232 2.45740 A14 1.73027 0.00491 0.00000 -0.00783 -0.00782 1.72245 A15 1.96504 -0.00145 0.00000 0.01297 0.01156 1.97660 A16 1.04880 -0.01088 0.00000 -0.03468 -0.03577 1.01302 A17 1.73027 0.00491 0.00000 -0.00783 -0.00782 1.72245 A18 2.47973 -0.00334 0.00000 -0.02311 -0.02232 2.45740 A19 2.07679 -0.00068 0.00000 -0.00120 -0.00204 2.07475 A20 2.02236 0.00766 0.00000 0.03626 0.03641 2.05878 A21 1.96504 -0.00145 0.00000 0.01297 0.01156 1.97660 A22 2.13651 -0.00238 0.00000 -0.02562 -0.02791 2.10860 A23 2.04795 0.00166 0.00000 0.01389 0.01494 2.06289 A24 2.04795 0.00166 0.00000 0.01389 0.01494 2.06289 A25 1.04880 -0.01088 0.00000 -0.03469 -0.03577 1.01302 A26 1.73027 0.00491 0.00000 -0.00782 -0.00782 1.72245 A27 2.47973 -0.00334 0.00000 -0.02310 -0.02232 2.45740 A28 2.07679 -0.00068 0.00000 -0.00121 -0.00204 2.07475 A29 2.02236 0.00766 0.00000 0.03625 0.03641 2.05878 A30 1.96504 -0.00145 0.00000 0.01298 0.01156 1.97660 D1 0.64144 0.00768 0.00000 0.08609 0.08566 0.72710 D2 -2.15398 0.00425 0.00000 0.07582 0.07590 -2.07808 D3 3.03414 0.00032 0.00000 0.04439 0.04324 3.07739 D4 0.23872 -0.00311 0.00000 0.03412 0.03349 0.27221 D5 -0.81984 0.00757 0.00000 0.11710 0.11729 -0.70255 D6 2.66792 0.00414 0.00000 0.10683 0.10753 2.77545 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.07718 0.00219 0.00000 -0.00743 -0.00752 1.06966 D9 -1.48991 0.00106 0.00000 0.02930 0.02874 -1.46116 D10 1.48991 -0.00106 0.00000 -0.02930 -0.02874 1.46116 D11 -0.57450 0.00113 0.00000 -0.03673 -0.03627 -0.61077 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.07718 -0.00219 0.00000 0.00743 0.00752 -1.06966 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57450 -0.00113 0.00000 0.03673 0.03627 0.61077 D16 -0.64144 -0.00768 0.00000 -0.08610 -0.08566 -0.72710 D17 -3.03414 -0.00032 0.00000 -0.04439 -0.04324 -3.07739 D18 0.81984 -0.00757 0.00000 -0.11710 -0.11729 0.70255 D19 2.15398 -0.00425 0.00000 -0.07583 -0.07590 2.07808 D20 -0.23872 0.00311 0.00000 -0.03412 -0.03349 -0.27221 D21 -2.66792 -0.00414 0.00000 -0.10684 -0.10753 -2.77545 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.07718 -0.00219 0.00000 0.00744 0.00752 -1.06966 D24 1.48991 -0.00106 0.00000 -0.02933 -0.02874 1.46116 D25 -1.48991 0.00106 0.00000 0.02933 0.02874 -1.46116 D26 0.57450 -0.00113 0.00000 0.03677 0.03627 0.61077 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.07718 0.00219 0.00000 -0.00744 -0.00752 1.06966 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57450 0.00113 0.00000 -0.03677 -0.03627 -0.61077 D31 0.64144 0.00768 0.00000 0.08610 0.08566 0.72710 D32 -2.15398 0.00425 0.00000 0.07583 0.07590 -2.07808 D33 -0.81984 0.00757 0.00000 0.11710 0.11729 -0.70255 D34 2.66792 0.00414 0.00000 0.10684 0.10753 2.77545 D35 3.03414 0.00032 0.00000 0.04439 0.04324 3.07739 D36 0.23872 -0.00311 0.00000 0.03412 0.03349 0.27221 D37 -0.64144 -0.00768 0.00000 -0.08609 -0.08566 -0.72710 D38 0.81984 -0.00757 0.00000 -0.11710 -0.11729 0.70255 D39 -3.03414 -0.00032 0.00000 -0.04439 -0.04324 -3.07739 D40 2.15398 -0.00425 0.00000 -0.07582 -0.07590 2.07808 D41 -2.66792 -0.00414 0.00000 -0.10683 -0.10753 -2.77545 D42 -0.23872 0.00311 0.00000 -0.03412 -0.03349 -0.27221 Item Value Threshold Converged? Maximum Force 0.013680 0.000450 NO RMS Force 0.005314 0.000300 NO Maximum Displacement 0.233572 0.001800 NO RMS Displacement 0.071391 0.001200 NO Predicted change in Energy=-8.014232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500923 0.101769 0.437325 2 6 0 1.123816 -0.465088 -0.778181 3 6 0 0.125513 0.115715 -1.557317 4 6 0 -0.125513 -0.115715 1.557317 5 6 0 -1.123816 0.465088 0.778181 6 6 0 -1.500923 -0.101769 -0.437325 7 1 0 2.234172 -0.417508 1.030602 8 1 0 1.373070 -1.496508 -0.957266 9 1 0 -1.373070 1.496508 0.957266 10 1 0 -1.576778 -1.171804 -0.509866 11 1 0 -2.234172 0.417508 -1.030602 12 1 0 1.576778 1.171804 0.509866 13 1 0 -0.171707 -0.393115 -2.458446 14 1 0 0.091673 1.186861 -1.643859 15 1 0 -0.091673 -1.186861 1.643859 16 1 0 0.171707 0.393115 2.458446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393195 0.000000 3 C 2.422921 1.393195 0.000000 4 C 1.986700 2.671598 3.133293 0.000000 5 C 2.671598 2.887791 2.671598 1.393195 0.000000 6 C 3.133293 2.671598 1.986700 2.422921 1.393195 7 H 1.076699 2.122934 3.380546 2.436519 3.481203 8 H 2.125023 1.076116 2.125023 3.236583 3.618573 9 H 3.236583 3.618573 3.236583 2.125023 1.076116 10 H 3.462861 2.804398 2.377531 2.737652 2.131585 11 H 4.025598 3.481203 2.436519 3.380546 2.122934 12 H 1.075170 2.131585 2.737652 2.377531 2.804398 13 H 3.380546 2.122934 1.076699 4.025598 3.481203 14 H 2.737652 2.131585 1.075170 3.462861 2.804398 15 H 2.377531 2.804398 3.462861 1.075170 2.131585 16 H 2.436519 3.481203 4.025598 1.076699 2.122934 6 7 8 9 10 6 C 0.000000 7 H 4.025598 0.000000 8 H 3.236583 2.420198 0.000000 9 H 2.125023 4.084242 4.490530 0.000000 10 H 1.075170 4.179156 3.001200 3.051862 0.000000 11 H 1.076699 4.991184 4.084242 2.420198 1.797010 12 H 3.462861 1.797010 3.051862 3.001200 4.059220 13 H 2.436519 4.238196 2.420198 4.084242 2.525380 14 H 2.377531 3.783787 3.051862 3.001200 3.103703 15 H 2.737652 2.525380 3.001200 3.051862 2.616160 16 H 3.380546 2.636211 4.084242 2.420198 3.783787 11 12 13 14 15 11 H 0.000000 12 H 4.179156 0.000000 13 H 2.636211 3.783787 0.000000 14 H 2.525380 2.616160 1.797010 0.000000 15 H 3.783787 3.103703 4.179156 4.059220 0.000000 16 H 4.238196 2.525380 4.991184 4.179156 1.797010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.993350 -1.211460 2 6 0 -0.611942 1.307808 0.000000 3 6 0 0.000000 0.993350 1.211460 4 6 0 0.000000 -0.993350 -1.211460 5 6 0 0.611942 -1.307808 0.000000 6 6 0 0.000000 -0.993350 1.211460 7 1 0 -0.540186 1.202332 -2.119098 8 1 0 -1.670773 1.499911 0.000000 9 1 0 1.670773 -1.499911 0.000000 10 1 0 -1.061845 -1.131692 1.308080 11 1 0 0.540186 -1.202332 2.119098 12 1 0 1.061845 1.131692 -1.308080 13 1 0 -0.540186 1.202332 2.119098 14 1 0 1.061845 1.131692 1.308080 15 1 0 -1.061845 -1.131692 -1.308080 16 1 0 0.540186 -1.202332 -2.119098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5805315 4.0666710 2.4672377 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7935953643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991448 0.000000 0.000000 -0.130504 Ang= -15.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618410666 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002956972 0.000692790 -0.002753734 2 6 -0.000903877 -0.000070523 0.000622777 3 6 0.003629537 0.000685971 -0.001778368 4 6 -0.003629537 -0.000685971 0.001778368 5 6 0.000903877 0.000070523 -0.000622777 6 6 -0.002956972 -0.000692790 0.002753734 7 1 0.000264877 0.000476879 0.000298708 8 1 -0.002526637 -0.000632287 0.001737827 9 1 0.002526637 0.000632287 -0.001737827 10 1 0.002106397 0.000223510 -0.000664291 11 1 -0.000264877 -0.000476879 -0.000298708 12 1 -0.002106397 -0.000223510 0.000664291 13 1 -0.000181904 0.000481409 -0.000349222 14 1 -0.001371186 -0.000230964 0.001730506 15 1 0.001371186 0.000230964 -0.001730506 16 1 0.000181904 -0.000481409 0.000349222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629537 RMS 0.001517355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781968 RMS 0.000664016 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00460 0.00771 0.01367 0.01530 0.01601 Eigenvalues --- 0.01930 0.01936 0.02157 0.02182 0.02515 Eigenvalues --- 0.02676 0.03422 0.03632 0.04320 0.06169 Eigenvalues --- 0.08431 0.08653 0.08969 0.10778 0.11705 Eigenvalues --- 0.11854 0.12394 0.15072 0.15080 0.15090 Eigenvalues --- 0.15742 0.18203 0.28798 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34474 Eigenvalues --- 0.34584 0.34598 0.34642 0.37359 0.39079 Eigenvalues --- 0.39079 0.489321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.25401 0.25401 0.22608 0.22608 0.22608 D15 D24 D10 D25 D9 1 0.22608 0.22476 0.22476 0.22476 0.22476 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9610 Tangent TS vect // Eig F Eigenval 1 R1 0.02952 -0.00632 0.00000 0.01367 2 R2 -0.65986 0.62585 0.00000 0.00771 3 R3 0.00178 0.00000 0.00000 0.00460 4 R4 0.00131 0.00000 0.00526 0.01530 5 R5 -0.02952 0.00632 0.00000 0.01601 6 R6 0.00000 0.00000 0.00000 0.01930 7 R7 0.65986 -0.62585 0.00000 0.01936 8 R8 -0.00178 0.00000 0.00000 0.02157 9 R9 -0.00131 0.00000 -0.00059 0.02182 10 R10 -0.02952 0.00632 0.00109 0.02515 11 R11 -0.00131 0.00000 0.00000 0.02676 12 R12 -0.00178 0.00000 0.00000 0.03422 13 R13 0.02952 -0.00632 0.00000 0.03632 14 R14 0.00000 0.00000 0.00111 0.04320 15 R15 0.00131 0.00000 0.00000 0.06169 16 R16 0.00178 0.00000 0.00000 0.08431 17 A1 0.07342 -0.07313 -0.00129 0.08653 18 A2 -0.00202 -0.02305 0.00000 0.08969 19 A3 -0.01631 -0.00390 0.00000 0.10778 20 A4 -0.01151 0.02244 0.00000 0.11705 21 A5 0.00627 0.01891 0.00116 0.11854 22 A6 -0.01706 0.01905 0.00000 0.12394 23 A7 0.00000 0.00000 0.00000 0.15072 24 A8 0.01076 0.00021 0.00192 0.15080 25 A9 -0.01076 -0.00021 0.00000 0.15090 26 A10 -0.07342 0.07313 0.00000 0.15742 27 A11 0.00202 0.02305 0.00000 0.18203 28 A12 0.01631 0.00390 0.00096 0.28798 29 A13 0.01151 -0.02244 0.00000 0.34436 30 A14 -0.00627 -0.01891 0.00000 0.34436 31 A15 0.01706 -0.01905 0.00000 0.34436 32 A16 -0.07342 0.07313 0.00000 0.34441 33 A17 -0.00627 -0.01891 0.00000 0.34441 34 A18 0.01151 -0.02244 0.00000 0.34441 35 A19 0.01631 0.00390 0.00021 0.34474 36 A20 0.00202 0.02305 -0.00047 0.34584 37 A21 0.01706 -0.01905 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00048 0.34642 39 A23 -0.01076 -0.00021 0.00000 0.37359 40 A24 0.01076 0.00021 0.00000 0.39079 41 A25 0.07342 -0.07313 0.00000 0.39079 42 A26 0.00627 0.01891 0.00047 0.48932 43 A27 -0.01151 0.02244 0.000001000.00000 44 A28 -0.01631 -0.00390 0.000001000.00000 45 A29 -0.00202 -0.02305 0.000001000.00000 46 A30 -0.01706 0.01905 0.000001000.00000 47 D1 0.05840 -0.05345 0.000001000.00000 48 D2 0.06042 -0.05341 0.000001000.00000 49 D3 0.05498 -0.02820 0.000001000.00000 50 D4 0.05700 -0.02816 0.000001000.00000 51 D5 -0.00899 -0.03441 0.000001000.00000 52 D6 -0.00698 -0.03437 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03566 0.00427 0.000001000.00000 55 D9 0.08785 -0.13444 0.000001000.00000 56 D10 -0.08785 0.13444 0.000001000.00000 57 D11 -0.05220 0.13871 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03566 -0.00427 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05220 -0.13871 0.000001000.00000 62 D16 0.05840 -0.05345 0.000001000.00000 63 D17 0.05498 -0.02820 0.000001000.00000 64 D18 -0.00899 -0.03441 0.000001000.00000 65 D19 0.06042 -0.05341 0.000001000.00000 66 D20 0.05700 -0.02816 0.000001000.00000 67 D21 -0.00698 -0.03437 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03566 0.00427 0.000001000.00000 70 D24 0.08785 -0.13444 0.000001000.00000 71 D25 -0.08785 0.13444 0.000001000.00000 72 D26 -0.05220 0.13871 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03566 -0.00427 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05220 -0.13871 0.000001000.00000 77 D31 -0.05840 0.05345 0.000001000.00000 78 D32 -0.06042 0.05341 0.000001000.00000 79 D33 0.00899 0.03441 0.000001000.00000 80 D34 0.00698 0.03437 0.000001000.00000 81 D35 -0.05498 0.02820 0.000001000.00000 82 D36 -0.05700 0.02816 0.000001000.00000 83 D37 -0.05840 0.05345 0.000001000.00000 84 D38 0.00899 0.03441 0.000001000.00000 85 D39 -0.05498 0.02820 0.000001000.00000 86 D40 -0.06042 0.05341 0.000001000.00000 87 D41 0.00698 0.03437 0.000001000.00000 88 D42 -0.05700 0.02816 0.000001000.00000 RFO step: Lambda0=1.367013126D-02 Lambda=-1.76771033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03117120 RMS(Int)= 0.00062391 Iteration 2 RMS(Cart)= 0.00078419 RMS(Int)= 0.00014200 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014200 ClnCor: largest displacement from symmetrization is 5.27D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 -0.00033 0.00000 -0.00790 -0.00806 2.62470 R2 5.92106 -0.00079 0.00000 0.01398 0.01414 5.93521 R3 2.03467 0.00011 0.00000 -0.00050 -0.00050 2.03417 R4 2.03178 -0.00033 0.00000 -0.00260 -0.00260 2.02917 R5 2.63276 -0.00033 0.00000 -0.00790 -0.00806 2.62470 R6 2.03357 -0.00027 0.00000 -0.00213 -0.00213 2.03143 R7 5.92106 -0.00079 0.00000 0.01389 0.01414 5.93521 R8 2.03467 0.00011 0.00000 -0.00050 -0.00050 2.03417 R9 2.03178 -0.00033 0.00000 -0.00260 -0.00260 2.02917 R10 2.63276 -0.00033 0.00000 -0.00790 -0.00806 2.62470 R11 2.03178 -0.00033 0.00000 -0.00260 -0.00260 2.02917 R12 2.03467 0.00011 0.00000 -0.00050 -0.00050 2.03417 R13 2.63276 -0.00033 0.00000 -0.00790 -0.00806 2.62470 R14 2.03357 -0.00027 0.00000 -0.00213 -0.00213 2.03143 R15 2.03178 -0.00033 0.00000 -0.00260 -0.00260 2.02917 R16 2.03467 0.00011 0.00000 -0.00050 -0.00050 2.03417 A1 1.01302 -0.00052 0.00000 -0.00665 -0.00688 1.00614 A2 2.05878 0.00042 0.00000 0.01556 0.01555 2.07433 A3 2.07475 -0.00003 0.00000 -0.00503 -0.00544 2.06931 A4 2.45740 -0.00022 0.00000 0.01301 0.01298 2.47039 A5 1.72245 -0.00024 0.00000 -0.03317 -0.03310 1.68935 A6 1.97660 0.00024 0.00000 0.00949 0.00933 1.98593 A7 2.10860 -0.00012 0.00000 -0.00839 -0.00868 2.09993 A8 2.06289 0.00009 0.00000 0.00414 0.00427 2.06716 A9 2.06289 0.00009 0.00000 0.00414 0.00427 2.06716 A10 1.01302 -0.00052 0.00000 -0.00664 -0.00688 1.00614 A11 2.05878 0.00042 0.00000 0.01556 0.01555 2.07433 A12 2.07475 -0.00003 0.00000 -0.00503 -0.00544 2.06931 A13 2.45740 -0.00022 0.00000 0.01301 0.01298 2.47039 A14 1.72245 -0.00024 0.00000 -0.03317 -0.03310 1.68935 A15 1.97660 0.00024 0.00000 0.00949 0.00933 1.98593 A16 1.01302 -0.00052 0.00000 -0.00664 -0.00688 1.00614 A17 1.72245 -0.00024 0.00000 -0.03317 -0.03310 1.68935 A18 2.45740 -0.00022 0.00000 0.01301 0.01298 2.47039 A19 2.07475 -0.00003 0.00000 -0.00503 -0.00544 2.06931 A20 2.05878 0.00042 0.00000 0.01556 0.01555 2.07433 A21 1.97660 0.00024 0.00000 0.00949 0.00933 1.98593 A22 2.10860 -0.00012 0.00000 -0.00839 -0.00868 2.09993 A23 2.06289 0.00009 0.00000 0.00414 0.00427 2.06716 A24 2.06289 0.00009 0.00000 0.00414 0.00427 2.06716 A25 1.01302 -0.00052 0.00000 -0.00665 -0.00688 1.00614 A26 1.72245 -0.00024 0.00000 -0.03317 -0.03310 1.68935 A27 2.45740 -0.00022 0.00000 0.01301 0.01298 2.47039 A28 2.07475 -0.00003 0.00000 -0.00503 -0.00544 2.06931 A29 2.05878 0.00042 0.00000 0.01556 0.01555 2.07433 A30 1.97660 0.00024 0.00000 0.00949 0.00933 1.98593 D1 0.72710 0.00114 0.00000 0.03877 0.03871 0.76580 D2 -2.07808 0.00089 0.00000 0.03827 0.03826 -2.03982 D3 3.07739 0.00067 0.00000 0.04785 0.04778 3.12517 D4 0.27221 0.00042 0.00000 0.04735 0.04734 0.31955 D5 -0.70255 0.00178 0.00000 0.08408 0.08406 -0.61850 D6 2.77545 0.00153 0.00000 0.08358 0.08361 2.85907 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.06966 -0.00021 0.00000 -0.01594 -0.01615 1.05351 D9 -1.46116 0.00020 0.00000 0.01163 0.01149 -1.44967 D10 1.46116 -0.00020 0.00000 -0.01163 -0.01149 1.44967 D11 -0.61077 -0.00041 0.00000 -0.02757 -0.02764 -0.63841 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.06966 0.00021 0.00000 0.01594 0.01615 -1.05351 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.61077 0.00041 0.00000 0.02757 0.02764 0.63841 D16 -0.72710 -0.00114 0.00000 -0.03878 -0.03871 -0.76580 D17 -3.07739 -0.00067 0.00000 -0.04786 -0.04778 -3.12517 D18 0.70255 -0.00178 0.00000 -0.08409 -0.08406 0.61850 D19 2.07808 -0.00089 0.00000 -0.03828 -0.03826 2.03982 D20 -0.27221 -0.00042 0.00000 -0.04735 -0.04734 -0.31955 D21 -2.77545 -0.00153 0.00000 -0.08358 -0.08361 -2.85907 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06966 0.00021 0.00000 0.01594 0.01615 -1.05351 D24 1.46116 -0.00020 0.00000 -0.01165 -0.01149 1.44967 D25 -1.46116 0.00020 0.00000 0.01165 0.01149 -1.44967 D26 0.61077 0.00041 0.00000 0.02759 0.02764 0.63841 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.06966 -0.00021 0.00000 -0.01594 -0.01615 1.05351 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.61077 -0.00041 0.00000 -0.02759 -0.02764 -0.63841 D31 0.72710 0.00114 0.00000 0.03878 0.03871 0.76580 D32 -2.07808 0.00089 0.00000 0.03828 0.03826 -2.03982 D33 -0.70255 0.00178 0.00000 0.08409 0.08406 -0.61850 D34 2.77545 0.00153 0.00000 0.08358 0.08361 2.85907 D35 3.07739 0.00067 0.00000 0.04786 0.04778 3.12517 D36 0.27221 0.00042 0.00000 0.04735 0.04734 0.31955 D37 -0.72710 -0.00114 0.00000 -0.03877 -0.03871 -0.76580 D38 0.70255 -0.00178 0.00000 -0.08408 -0.08406 0.61850 D39 -3.07739 -0.00067 0.00000 -0.04785 -0.04778 -3.12517 D40 2.07808 -0.00089 0.00000 -0.03827 -0.03826 2.03982 D41 -2.77545 -0.00153 0.00000 -0.08358 -0.08361 -2.85907 D42 -0.27221 -0.00042 0.00000 -0.04735 -0.04734 -0.31955 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.095760 0.001800 NO RMS Displacement 0.031069 0.001200 NO Predicted change in Energy=-9.733435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507957 0.109873 0.424399 2 6 0 1.113102 -0.477095 -0.770877 3 6 0 0.140149 0.123741 -1.559220 4 6 0 -0.140149 -0.123741 1.559220 5 6 0 -1.113102 0.477095 0.770877 6 6 0 -1.507957 -0.109873 -0.424399 7 1 0 2.252910 -0.383910 1.024344 8 1 0 1.322396 -1.520556 -0.922491 9 1 0 -1.322396 1.520556 0.922491 10 1 0 -1.545868 -1.181436 -0.482239 11 1 0 -2.252910 0.383910 -1.024344 12 1 0 1.545868 1.181436 0.482239 13 1 0 -0.158977 -0.359456 -2.473417 14 1 0 0.106568 1.196029 -1.605058 15 1 0 -0.106568 -1.196029 1.605058 16 1 0 0.158977 0.359456 2.473417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388930 0.000000 3 C 2.409529 1.388930 0.000000 4 C 2.014608 2.669241 3.140777 0.000000 5 C 2.669241 2.871144 2.669241 1.388930 0.000000 6 C 3.140777 2.669241 2.014608 2.409529 1.388930 7 H 1.076435 2.128536 3.375836 2.465869 3.483621 8 H 2.122933 1.074989 2.122933 3.201409 3.576277 9 H 3.201409 3.576277 3.201409 2.122933 1.074989 10 H 3.437341 2.765778 2.388729 2.694869 2.123279 11 H 4.039563 3.483621 2.465869 3.375836 2.128536 12 H 1.073793 2.123279 2.694869 2.388729 2.765778 13 H 3.375836 2.128536 1.076435 4.039563 3.483621 14 H 2.694869 2.123279 1.073793 3.437341 2.765778 15 H 2.388729 2.765778 3.437341 1.073793 2.123279 16 H 2.465869 3.483621 4.039563 1.076435 2.128536 6 7 8 9 10 6 C 0.000000 7 H 4.039563 0.000000 8 H 3.201409 2.438850 0.000000 9 H 2.122933 4.052182 4.432521 0.000000 10 H 1.073793 4.163719 2.921602 3.053518 0.000000 11 H 1.076435 5.008901 4.052182 2.438850 1.801138 12 H 3.437341 1.801138 3.053518 2.921602 4.009017 13 H 2.465869 4.248779 2.438850 4.052182 2.562012 14 H 2.388729 3.743895 3.053518 2.921602 3.105416 15 H 2.694869 2.562012 2.921602 3.053518 2.535469 16 H 3.375836 2.652727 4.052182 2.438850 3.743895 11 12 13 14 15 11 H 0.000000 12 H 4.163719 0.000000 13 H 2.652727 3.743895 0.000000 14 H 2.562012 2.535469 1.801138 0.000000 15 H 3.743895 3.105416 4.163719 4.009017 0.000000 16 H 4.248779 2.562012 5.008901 4.163719 1.801138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.007304 -1.204765 2 6 0 -0.630893 1.289512 0.000000 3 6 0 0.000000 1.007304 1.204765 4 6 0 0.000000 -1.007304 -1.204765 5 6 0 0.630893 -1.289512 0.000000 6 6 0 0.000000 -1.007304 1.204765 7 1 0 -0.516827 1.221528 -2.124390 8 1 0 -1.697293 1.425134 0.000000 9 1 0 1.697293 -1.425134 0.000000 10 1 0 -1.064900 -1.129995 1.267735 11 1 0 0.516827 -1.221528 2.124390 12 1 0 1.064900 1.129995 -1.267735 13 1 0 -0.516827 1.221528 2.124390 14 1 0 1.064900 1.129995 1.267735 15 1 0 -1.064900 -1.129995 -1.267735 16 1 0 0.516827 -1.221528 -2.124390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6016083 4.0470417 2.4805814 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0111587248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003885 Ang= -0.45 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619204175 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071688 -0.000202044 -0.000175444 2 6 0.001678311 0.000811215 -0.001151611 3 6 0.000543655 -0.000196691 -0.000941207 4 6 -0.000543655 0.000196691 0.000941207 5 6 -0.001678311 -0.000811215 0.001151611 6 6 -0.001071688 0.000202044 0.000175444 7 1 -0.000917577 -0.000048706 0.000657607 8 1 -0.000324478 -0.000593075 0.000219598 9 1 0.000324478 0.000593075 -0.000219598 10 1 -0.000107222 -0.000333036 -0.000454314 11 1 0.000917577 0.000048706 -0.000657607 12 1 0.000107222 0.000333036 0.000454314 13 1 -0.000941158 -0.000048467 0.000623408 14 1 -0.000384329 0.000338020 -0.000258542 15 1 0.000384329 -0.000338020 0.000258542 16 1 0.000941158 0.000048467 -0.000623408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678311 RMS 0.000675699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907151 RMS 0.000371904 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00799 0.01373 0.01556 0.01601 Eigenvalues --- 0.01925 0.01940 0.02125 0.02159 0.02628 Eigenvalues --- 0.03035 0.03361 0.03478 0.04285 0.06056 Eigenvalues --- 0.08298 0.08594 0.08774 0.11017 0.11885 Eigenvalues --- 0.11907 0.12540 0.15058 0.15071 0.15366 Eigenvalues --- 0.15535 0.18062 0.28593 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34474 Eigenvalues --- 0.34571 0.34598 0.34648 0.37283 0.39079 Eigenvalues --- 0.39079 0.489081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.25542 0.25542 0.22690 0.22690 0.22690 D15 D24 D10 D9 D25 1 0.22690 0.22532 0.22532 0.22532 0.22532 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9641 Tangent TS vect // Eig F Eigenval 1 R1 0.02967 -0.00620 0.00000 0.01373 2 R2 -0.65751 0.62514 0.00000 0.00799 3 R3 0.00178 0.00000 0.00000 0.00456 4 R4 0.00131 0.00000 0.00062 0.01556 5 R5 -0.02967 0.00620 0.00000 0.01601 6 R6 0.00000 0.00000 0.00000 0.01925 7 R7 0.65751 -0.62514 0.00000 0.01940 8 R8 -0.00178 0.00000 0.00000 0.02125 9 R9 -0.00131 0.00000 -0.00012 0.02159 10 R10 -0.02967 0.00620 0.00000 0.02628 11 R11 -0.00131 0.00000 -0.00194 0.03035 12 R12 -0.00178 0.00000 0.00000 0.03361 13 R13 0.02967 -0.00620 0.00000 0.03478 14 R14 0.00000 0.00000 0.00176 0.04285 15 R15 0.00131 0.00000 0.00000 0.06056 16 R16 0.00178 0.00000 0.00000 0.08298 17 A1 0.07342 -0.07327 0.00003 0.08594 18 A2 -0.00275 -0.02223 0.00000 0.08774 19 A3 -0.01395 -0.00247 0.00000 0.11017 20 A4 -0.01402 0.02224 0.00000 0.11885 21 A5 0.00725 0.01889 -0.00037 0.11907 22 A6 -0.01671 0.01986 0.00000 0.12540 23 A7 0.00000 0.00000 0.00000 0.15058 24 A8 0.00976 0.00022 0.00000 0.15071 25 A9 -0.00976 -0.00022 0.00000 0.15366 26 A10 -0.07342 0.07327 -0.00058 0.15535 27 A11 0.00275 0.02223 0.00000 0.18062 28 A12 0.01395 0.00247 -0.00039 0.28593 29 A13 0.01402 -0.02224 0.00000 0.34436 30 A14 -0.00725 -0.01889 0.00000 0.34436 31 A15 0.01671 -0.01986 0.00000 0.34436 32 A16 -0.07342 0.07327 0.00000 0.34441 33 A17 -0.00725 -0.01889 0.00000 0.34441 34 A18 0.01402 -0.02224 0.00000 0.34441 35 A19 0.01395 0.00247 -0.00063 0.34474 36 A20 0.00275 0.02223 0.00062 0.34571 37 A21 0.01671 -0.01986 0.00000 0.34598 38 A22 0.00000 0.00000 0.00079 0.34648 39 A23 -0.00976 -0.00022 0.00000 0.37283 40 A24 0.00976 0.00022 0.00000 0.39079 41 A25 0.07342 -0.07327 0.00000 0.39079 42 A26 0.00725 0.01889 0.00170 0.48908 43 A27 -0.01402 0.02224 0.000001000.00000 44 A28 -0.01395 -0.00247 0.000001000.00000 45 A29 -0.00275 -0.02223 0.000001000.00000 46 A30 -0.01671 0.01986 0.000001000.00000 47 D1 0.06180 -0.05665 0.000001000.00000 48 D2 0.06365 -0.05661 0.000001000.00000 49 D3 0.05661 -0.03303 0.000001000.00000 50 D4 0.05846 -0.03299 0.000001000.00000 51 D5 -0.00794 -0.03487 0.000001000.00000 52 D6 -0.00610 -0.03483 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03800 -0.00091 0.000001000.00000 55 D9 0.08965 -0.13540 0.000001000.00000 56 D10 -0.08965 0.13540 0.000001000.00000 57 D11 -0.05165 0.13450 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03800 0.00091 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05165 -0.13450 0.000001000.00000 62 D16 0.06180 -0.05665 0.000001000.00000 63 D17 0.05661 -0.03303 0.000001000.00000 64 D18 -0.00794 -0.03487 0.000001000.00000 65 D19 0.06365 -0.05661 0.000001000.00000 66 D20 0.05846 -0.03299 0.000001000.00000 67 D21 -0.00610 -0.03483 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03800 -0.00091 0.000001000.00000 70 D24 0.08965 -0.13540 0.000001000.00000 71 D25 -0.08965 0.13540 0.000001000.00000 72 D26 -0.05165 0.13450 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03800 0.00091 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05165 -0.13450 0.000001000.00000 77 D31 -0.06180 0.05665 0.000001000.00000 78 D32 -0.06365 0.05661 0.000001000.00000 79 D33 0.00794 0.03487 0.000001000.00000 80 D34 0.00610 0.03483 0.000001000.00000 81 D35 -0.05661 0.03303 0.000001000.00000 82 D36 -0.05846 0.03299 0.000001000.00000 83 D37 -0.06180 0.05665 0.000001000.00000 84 D38 0.00794 0.03487 0.000001000.00000 85 D39 -0.05661 0.03303 0.000001000.00000 86 D40 -0.06365 0.05661 0.000001000.00000 87 D41 0.00610 0.03483 0.000001000.00000 88 D42 -0.05846 0.03299 0.000001000.00000 RFO step: Lambda0=1.373203665D-02 Lambda=-2.33762362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753415 RMS(Int)= 0.00008391 Iteration 2 RMS(Cart)= 0.00008408 RMS(Int)= 0.00003983 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003983 ClnCor: largest displacement from symmetrization is 9.27D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62470 0.00081 0.00000 0.00084 0.00082 2.62552 R2 5.93521 0.00047 0.00000 0.01050 0.01051 5.94572 R3 2.03417 -0.00025 0.00000 -0.00082 -0.00082 2.03334 R4 2.02917 0.00036 0.00000 0.00090 0.00090 2.03008 R5 2.62470 0.00081 0.00000 0.00084 0.00082 2.62552 R6 2.03143 0.00048 0.00000 0.00163 0.00163 2.03307 R7 5.93521 0.00047 0.00000 0.01050 0.01051 5.94572 R8 2.03417 -0.00025 0.00000 -0.00082 -0.00082 2.03334 R9 2.02917 0.00036 0.00000 0.00090 0.00090 2.03008 R10 2.62470 0.00081 0.00000 0.00084 0.00082 2.62552 R11 2.02917 0.00036 0.00000 0.00090 0.00090 2.03008 R12 2.03417 -0.00025 0.00000 -0.00082 -0.00082 2.03334 R13 2.62470 0.00081 0.00000 0.00084 0.00082 2.62552 R14 2.03143 0.00048 0.00000 0.00163 0.00163 2.03307 R15 2.02917 0.00036 0.00000 0.00090 0.00090 2.03008 R16 2.03417 -0.00025 0.00000 -0.00082 -0.00082 2.03334 A1 1.00614 -0.00020 0.00000 0.00181 0.00186 1.00801 A2 2.07433 0.00013 0.00000 0.00264 0.00269 2.07701 A3 2.06931 0.00025 0.00000 0.00512 0.00509 2.07439 A4 2.47039 -0.00047 0.00000 -0.01551 -0.01555 2.45484 A5 1.68935 0.00027 0.00000 0.00503 0.00497 1.69432 A6 1.98593 -0.00004 0.00000 0.00058 0.00047 1.98640 A7 2.09993 0.00003 0.00000 0.00298 0.00291 2.10283 A8 2.06716 -0.00011 0.00000 -0.00425 -0.00429 2.06288 A9 2.06716 -0.00011 0.00000 -0.00425 -0.00429 2.06288 A10 1.00614 -0.00020 0.00000 0.00181 0.00186 1.00801 A11 2.07433 0.00013 0.00000 0.00264 0.00269 2.07701 A12 2.06931 0.00025 0.00000 0.00512 0.00509 2.07439 A13 2.47039 -0.00047 0.00000 -0.01551 -0.01555 2.45484 A14 1.68935 0.00027 0.00000 0.00503 0.00497 1.69432 A15 1.98593 -0.00004 0.00000 0.00058 0.00047 1.98640 A16 1.00614 -0.00020 0.00000 0.00181 0.00186 1.00801 A17 1.68935 0.00027 0.00000 0.00503 0.00497 1.69432 A18 2.47039 -0.00047 0.00000 -0.01551 -0.01555 2.45484 A19 2.06931 0.00025 0.00000 0.00512 0.00509 2.07439 A20 2.07433 0.00013 0.00000 0.00264 0.00269 2.07701 A21 1.98593 -0.00004 0.00000 0.00058 0.00047 1.98640 A22 2.09993 0.00003 0.00000 0.00298 0.00291 2.10283 A23 2.06716 -0.00011 0.00000 -0.00425 -0.00429 2.06288 A24 2.06716 -0.00011 0.00000 -0.00425 -0.00429 2.06288 A25 1.00614 -0.00020 0.00000 0.00181 0.00186 1.00801 A26 1.68935 0.00027 0.00000 0.00503 0.00497 1.69432 A27 2.47039 -0.00047 0.00000 -0.01551 -0.01555 2.45484 A28 2.06931 0.00025 0.00000 0.00512 0.00509 2.07439 A29 2.07433 0.00013 0.00000 0.00264 0.00269 2.07701 A30 1.98593 -0.00004 0.00000 0.00058 0.00047 1.98640 D1 0.76580 -0.00027 0.00000 -0.00315 -0.00314 0.76266 D2 -2.03982 0.00038 0.00000 0.01601 0.01602 -2.02380 D3 3.12517 -0.00091 0.00000 -0.02229 -0.02232 3.10285 D4 0.31955 -0.00026 0.00000 -0.00313 -0.00316 0.31639 D5 -0.61850 -0.00031 0.00000 -0.00739 -0.00737 -0.62587 D6 2.85907 0.00034 0.00000 0.01177 0.01179 2.87085 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05351 -0.00017 0.00000 -0.00244 -0.00244 1.05107 D9 -1.44967 0.00021 0.00000 0.01411 0.01407 -1.43561 D10 1.44967 -0.00021 0.00000 -0.01411 -0.01407 1.43561 D11 -0.63841 -0.00038 0.00000 -0.01655 -0.01651 -0.65491 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05351 0.00017 0.00000 0.00244 0.00244 -1.05107 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.63841 0.00038 0.00000 0.01655 0.01651 0.65491 D16 -0.76580 0.00027 0.00000 0.00315 0.00314 -0.76266 D17 -3.12517 0.00091 0.00000 0.02229 0.02232 -3.10285 D18 0.61850 0.00031 0.00000 0.00739 0.00737 0.62587 D19 2.03982 -0.00038 0.00000 -0.01601 -0.01602 2.02380 D20 -0.31955 0.00026 0.00000 0.00313 0.00316 -0.31639 D21 -2.85907 -0.00034 0.00000 -0.01177 -0.01179 -2.87085 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05351 0.00017 0.00000 0.00244 0.00244 -1.05107 D24 1.44967 -0.00021 0.00000 -0.01411 -0.01407 1.43561 D25 -1.44967 0.00021 0.00000 0.01411 0.01407 -1.43561 D26 0.63841 0.00038 0.00000 0.01655 0.01651 0.65491 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05351 -0.00017 0.00000 -0.00244 -0.00244 1.05107 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.63841 -0.00038 0.00000 -0.01655 -0.01651 -0.65491 D31 0.76580 -0.00027 0.00000 -0.00315 -0.00314 0.76266 D32 -2.03982 0.00038 0.00000 0.01601 0.01602 -2.02380 D33 -0.61850 -0.00031 0.00000 -0.00739 -0.00737 -0.62587 D34 2.85907 0.00034 0.00000 0.01177 0.01179 2.87085 D35 3.12517 -0.00091 0.00000 -0.02229 -0.02232 3.10285 D36 0.31955 -0.00026 0.00000 -0.00313 -0.00316 0.31639 D37 -0.76580 0.00027 0.00000 0.00315 0.00314 -0.76266 D38 0.61850 0.00031 0.00000 0.00739 0.00737 0.62587 D39 -3.12517 0.00091 0.00000 0.02229 0.02232 -3.10285 D40 2.03982 -0.00038 0.00000 -0.01601 -0.01602 2.02380 D41 -2.85907 -0.00034 0.00000 -0.01177 -0.01179 -2.87085 D42 -0.31955 0.00026 0.00000 0.00313 0.00316 -0.31639 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.020835 0.001800 NO RMS Displacement 0.007504 0.001200 NO Predicted change in Energy=-1.177962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510785 0.111795 0.424137 2 6 0 1.118527 -0.470918 -0.774575 3 6 0 0.141411 0.125679 -1.561752 4 6 0 -0.141411 -0.125679 1.561752 5 6 0 -1.118527 0.470918 0.774575 6 6 0 -1.510785 -0.111795 -0.424137 7 1 0 2.243484 -0.389002 1.032519 8 1 0 1.320146 -1.517527 -0.920919 9 1 0 -1.320146 1.517527 0.920919 10 1 0 -1.550509 -1.183237 -0.491169 11 1 0 -2.243484 0.389002 -1.032519 12 1 0 1.550509 1.183237 0.491169 13 1 0 -0.170003 -0.364531 -2.467560 14 1 0 0.099883 1.197945 -1.612553 15 1 0 -0.099883 -1.197945 1.612553 16 1 0 0.170003 0.364531 2.467560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389364 0.000000 3 C 2.412288 1.389364 0.000000 4 C 2.019979 2.676763 3.146339 0.000000 5 C 2.676763 2.879467 2.676763 1.389364 0.000000 6 C 3.146339 2.676763 2.019979 2.412288 1.389364 7 H 1.075999 2.130218 3.378439 2.457062 3.479816 8 H 2.121370 1.075852 2.121370 3.199539 3.574317 9 H 3.199539 3.574317 3.199539 2.121370 1.075852 10 H 3.447668 2.776954 2.392071 2.705267 2.127192 11 H 4.036487 3.479816 2.457062 3.378439 2.130218 12 H 1.074272 2.127192 2.705267 2.392071 2.776954 13 H 3.378439 2.130218 1.075999 4.036487 3.479816 14 H 2.705267 2.127192 1.074272 3.447668 2.776954 15 H 2.392071 2.776954 3.447668 1.074272 2.127192 16 H 2.457062 3.479816 4.036487 1.075999 2.130218 6 7 8 9 10 6 C 0.000000 7 H 4.036487 0.000000 8 H 3.199539 2.437631 0.000000 9 H 2.121370 4.043114 4.424372 0.000000 10 H 1.074272 4.164951 2.921831 3.056336 0.000000 11 H 1.075999 5.000255 4.043114 2.437631 1.801446 12 H 3.447668 1.801446 3.056336 2.921831 4.022624 13 H 2.457062 4.251597 2.437631 4.043114 2.546016 14 H 2.392071 3.756305 3.056336 2.921831 3.106658 15 H 2.705267 2.546016 2.921831 3.056336 2.555421 16 H 3.378439 2.631821 4.043114 2.437631 3.756305 11 12 13 14 15 11 H 0.000000 12 H 4.164951 0.000000 13 H 2.631821 3.756305 0.000000 14 H 2.546016 2.555421 1.801446 0.000000 15 H 3.756305 3.106658 4.164951 4.022624 0.000000 16 H 4.251597 2.546016 5.000255 4.164951 1.801446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009989 -1.206144 2 6 0 -0.627611 1.295738 0.000000 3 6 0 0.000000 1.009989 1.206144 4 6 0 0.000000 -1.009989 -1.206144 5 6 0 0.627611 -1.295738 0.000000 6 6 0 0.000000 -1.009989 1.206144 7 1 0 -0.522387 1.207780 -2.125798 8 1 0 -1.696260 1.420025 0.000000 9 1 0 1.696260 -1.420025 0.000000 10 1 0 -1.065068 -1.130691 1.277711 11 1 0 0.522387 -1.207780 2.125798 12 1 0 1.065068 1.130691 -1.277711 13 1 0 -0.522387 1.207780 2.125798 14 1 0 1.065068 1.130691 1.277711 15 1 0 -1.065068 -1.130691 -1.277711 16 1 0 0.522387 -1.207780 -2.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910035 4.0338864 2.4717755 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7616142244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000170 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322314 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046330 0.000036148 -0.000074458 2 6 -0.000106685 0.000009901 0.000073634 3 6 0.000086300 0.000035743 -0.000016494 4 6 -0.000086300 -0.000035743 0.000016494 5 6 0.000106685 -0.000009901 -0.000073634 6 6 -0.000046330 -0.000036148 0.000074458 7 1 -0.000018457 -0.000009603 0.000014768 8 1 0.000007432 0.000004447 -0.000005094 9 1 -0.000007432 -0.000004447 0.000005094 10 1 0.000008427 0.000015834 -0.000022639 11 1 0.000018457 0.000009603 -0.000014768 12 1 -0.000008427 -0.000015834 0.000022639 13 1 -0.000020428 -0.000009583 0.000011910 14 1 -0.000024259 -0.000015673 -0.000000321 15 1 0.000024259 0.000015673 0.000000321 16 1 0.000020428 0.000009583 -0.000011910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106685 RMS 0.000039774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038087 RMS 0.000016284 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.00800 0.01388 0.01455 0.01612 Eigenvalues --- 0.01744 0.01989 0.02004 0.02161 0.02635 Eigenvalues --- 0.02976 0.03395 0.03518 0.03867 0.06024 Eigenvalues --- 0.08293 0.08750 0.08984 0.10958 0.11841 Eigenvalues --- 0.11875 0.12516 0.14969 0.14985 0.15390 Eigenvalues --- 0.15592 0.18095 0.28642 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34488 Eigenvalues --- 0.34574 0.34598 0.34650 0.37310 0.39079 Eigenvalues --- 0.39079 0.494701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.25280 0.25280 0.22624 0.22624 0.22624 D11 D24 D10 D25 D9 1 0.22624 0.22462 0.22462 0.22462 0.22462 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9717 Tangent TS vect // Eig F Eigenval 1 R1 0.02953 -0.00645 0.00000 0.01388 2 R2 -0.65788 0.63285 0.00000 0.00800 3 R3 0.00178 0.00000 0.00000 0.00457 4 R4 0.00131 0.00000 -0.00001 0.01455 5 R5 -0.02953 0.00645 0.00000 0.01612 6 R6 0.00000 0.00000 0.00006 0.01744 7 R7 0.65788 -0.63285 0.00000 0.01989 8 R8 -0.00178 0.00000 0.00000 0.02004 9 R9 -0.00131 0.00000 0.00000 0.02161 10 R10 -0.02953 0.00645 0.00000 0.02635 11 R11 -0.00131 0.00000 -0.00002 0.02976 12 R12 -0.00178 0.00000 0.00000 0.03395 13 R13 0.02953 -0.00645 0.00000 0.03518 14 R14 0.00000 0.00000 -0.00006 0.03867 15 R15 0.00131 0.00000 0.00000 0.06024 16 R16 0.00178 0.00000 0.00000 0.08293 17 A1 0.07368 -0.07434 0.00000 0.08750 18 A2 -0.00141 -0.01927 -0.00004 0.08984 19 A3 -0.01410 -0.00116 0.00000 0.10958 20 A4 -0.01436 0.02101 0.00000 0.11841 21 A5 0.00679 0.01801 0.00000 0.11875 22 A6 -0.01689 0.01973 0.00000 0.12516 23 A7 0.00000 0.00000 0.00000 0.14969 24 A8 0.01052 0.00021 0.00000 0.14985 25 A9 -0.01052 -0.00021 0.00000 0.15390 26 A10 -0.07368 0.07434 0.00005 0.15592 27 A11 0.00141 0.01927 0.00000 0.18095 28 A12 0.01410 0.00116 0.00011 0.28642 29 A13 0.01436 -0.02101 0.00000 0.34436 30 A14 -0.00679 -0.01801 0.00000 0.34436 31 A15 0.01689 -0.01973 0.00000 0.34436 32 A16 -0.07368 0.07434 0.00000 0.34441 33 A17 -0.00679 -0.01801 0.00000 0.34441 34 A18 0.01436 -0.02101 0.00000 0.34441 35 A19 0.01410 0.00116 0.00000 0.34488 36 A20 0.00141 0.01927 -0.00003 0.34574 37 A21 0.01689 -0.01973 0.00000 0.34598 38 A22 0.00000 0.00000 0.00000 0.34650 39 A23 -0.01052 -0.00021 0.00000 0.37310 40 A24 0.01052 0.00021 0.00000 0.39079 41 A25 0.07368 -0.07434 0.00000 0.39079 42 A26 0.00679 0.01801 0.00002 0.49470 43 A27 -0.01436 0.02101 0.000001000.00000 44 A28 -0.01410 -0.00116 0.000001000.00000 45 A29 -0.00141 -0.01927 0.000001000.00000 46 A30 -0.01689 0.01973 0.000001000.00000 47 D1 0.06131 -0.05690 0.000001000.00000 48 D2 0.06340 -0.05685 0.000001000.00000 49 D3 0.05651 -0.03721 0.000001000.00000 50 D4 0.05860 -0.03717 0.000001000.00000 51 D5 -0.00827 -0.03200 0.000001000.00000 52 D6 -0.00618 -0.03196 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03747 -0.00299 0.000001000.00000 55 D9 0.08881 -0.12672 0.000001000.00000 56 D10 -0.08881 0.12672 0.000001000.00000 57 D11 -0.05134 0.12373 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03747 0.00299 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05134 -0.12373 0.000001000.00000 62 D16 0.06131 -0.05690 0.000001000.00000 63 D17 0.05651 -0.03721 0.000001000.00000 64 D18 -0.00827 -0.03200 0.000001000.00000 65 D19 0.06340 -0.05685 0.000001000.00000 66 D20 0.05860 -0.03717 0.000001000.00000 67 D21 -0.00618 -0.03196 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03747 -0.00299 0.000001000.00000 70 D24 0.08881 -0.12672 0.000001000.00000 71 D25 -0.08881 0.12672 0.000001000.00000 72 D26 -0.05134 0.12373 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03747 0.00299 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05134 -0.12373 0.000001000.00000 77 D31 -0.06131 0.05690 0.000001000.00000 78 D32 -0.06340 0.05685 0.000001000.00000 79 D33 0.00827 0.03200 0.000001000.00000 80 D34 0.00618 0.03196 0.000001000.00000 81 D35 -0.05651 0.03721 0.000001000.00000 82 D36 -0.05860 0.03717 0.000001000.00000 83 D37 -0.06131 0.05690 0.000001000.00000 84 D38 0.00827 0.03200 0.000001000.00000 85 D39 -0.05651 0.03721 0.000001000.00000 86 D40 -0.06340 0.05685 0.000001000.00000 87 D41 0.00618 0.03196 0.000001000.00000 88 D42 -0.05860 0.03717 0.000001000.00000 RFO step: Lambda0=1.387655282D-02 Lambda=-3.53244799D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022251 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 6.14D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00002 0.00000 -0.00016 -0.00016 2.62536 R2 5.94572 -0.00003 0.00000 0.00064 0.00064 5.94635 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R5 2.62552 -0.00002 0.00000 -0.00016 -0.00016 2.62536 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R7 5.94572 -0.00003 0.00000 0.00062 0.00064 5.94635 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R10 2.62552 -0.00002 0.00000 -0.00016 -0.00016 2.62536 R11 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62552 -0.00002 0.00000 -0.00016 -0.00016 2.62536 R14 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R15 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00801 -0.00003 0.00000 -0.00025 -0.00025 1.00775 A2 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A3 2.07439 0.00001 0.00000 0.00039 0.00039 2.07478 A4 2.45484 -0.00002 0.00000 -0.00055 -0.00055 2.45429 A5 1.69432 0.00002 0.00000 0.00008 0.00008 1.69440 A6 1.98640 -0.00001 0.00000 0.00014 0.00014 1.98653 A7 2.10283 0.00004 0.00000 0.00031 0.00031 2.10314 A8 2.06288 -0.00002 0.00000 -0.00003 -0.00003 2.06285 A9 2.06288 -0.00002 0.00000 -0.00003 -0.00003 2.06285 A10 1.00801 -0.00003 0.00000 -0.00025 -0.00025 1.00775 A11 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A12 2.07439 0.00001 0.00000 0.00039 0.00039 2.07478 A13 2.45484 -0.00002 0.00000 -0.00055 -0.00055 2.45429 A14 1.69432 0.00002 0.00000 0.00008 0.00008 1.69440 A15 1.98640 -0.00001 0.00000 0.00014 0.00014 1.98653 A16 1.00801 -0.00003 0.00000 -0.00025 -0.00025 1.00775 A17 1.69432 0.00002 0.00000 0.00008 0.00008 1.69440 A18 2.45484 -0.00002 0.00000 -0.00055 -0.00055 2.45429 A19 2.07439 0.00001 0.00000 0.00039 0.00039 2.07478 A20 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A21 1.98640 -0.00001 0.00000 0.00014 0.00014 1.98653 A22 2.10283 0.00004 0.00000 0.00031 0.00031 2.10314 A23 2.06288 -0.00002 0.00000 -0.00003 -0.00003 2.06285 A24 2.06288 -0.00002 0.00000 -0.00003 -0.00003 2.06285 A25 1.00801 -0.00003 0.00000 -0.00025 -0.00025 1.00775 A26 1.69432 0.00002 0.00000 0.00008 0.00008 1.69440 A27 2.45484 -0.00002 0.00000 -0.00055 -0.00055 2.45429 A28 2.07439 0.00001 0.00000 0.00039 0.00039 2.07478 A29 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A30 1.98640 -0.00001 0.00000 0.00014 0.00014 1.98653 D1 0.76266 0.00002 0.00000 0.00053 0.00053 0.76320 D2 -2.02380 0.00000 0.00000 -0.00024 -0.00024 -2.02404 D3 3.10285 -0.00001 0.00000 -0.00018 -0.00018 3.10267 D4 0.31639 -0.00002 0.00000 -0.00095 -0.00095 0.31543 D5 -0.62587 0.00002 0.00000 0.00089 0.00089 -0.62498 D6 2.87085 0.00001 0.00000 0.00012 0.00012 2.87097 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05107 -0.00001 0.00000 -0.00047 -0.00047 1.05060 D9 -1.43561 -0.00001 0.00000 0.00002 0.00002 -1.43559 D10 1.43561 0.00001 0.00000 -0.00002 -0.00002 1.43559 D11 -0.65491 0.00000 0.00000 -0.00049 -0.00049 -0.65540 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05107 0.00001 0.00000 0.00047 0.00047 -1.05060 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65491 0.00000 0.00000 0.00049 0.00049 0.65540 D16 -0.76266 -0.00002 0.00000 -0.00053 -0.00053 -0.76320 D17 -3.10285 0.00001 0.00000 0.00018 0.00018 -3.10267 D18 0.62587 -0.00002 0.00000 -0.00089 -0.00089 0.62498 D19 2.02380 0.00000 0.00000 0.00024 0.00024 2.02404 D20 -0.31639 0.00002 0.00000 0.00095 0.00095 -0.31543 D21 -2.87085 -0.00001 0.00000 -0.00012 -0.00012 -2.87097 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05107 0.00001 0.00000 0.00047 0.00047 -1.05060 D24 1.43561 0.00001 0.00000 -0.00002 -0.00002 1.43559 D25 -1.43561 -0.00001 0.00000 0.00002 0.00002 -1.43559 D26 0.65491 0.00000 0.00000 0.00049 0.00049 0.65540 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05107 -0.00001 0.00000 -0.00047 -0.00047 1.05060 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65491 0.00000 0.00000 -0.00049 -0.00049 -0.65540 D31 0.76266 0.00002 0.00000 0.00053 0.00053 0.76320 D32 -2.02380 0.00000 0.00000 -0.00024 -0.00024 -2.02404 D33 -0.62587 0.00002 0.00000 0.00089 0.00089 -0.62498 D34 2.87085 0.00001 0.00000 0.00012 0.00012 2.87097 D35 3.10285 -0.00001 0.00000 -0.00018 -0.00018 3.10267 D36 0.31639 -0.00002 0.00000 -0.00095 -0.00095 0.31543 D37 -0.76266 -0.00002 0.00000 -0.00053 -0.00053 -0.76320 D38 0.62587 -0.00002 0.00000 -0.00089 -0.00089 0.62498 D39 -3.10285 0.00001 0.00000 0.00018 0.00018 -3.10267 D40 2.02380 0.00000 0.00000 0.00024 0.00024 2.02404 D41 -2.87085 -0.00001 0.00000 -0.00012 -0.00012 -2.87097 D42 -0.31639 0.00002 0.00000 0.00095 0.00095 -0.31543 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.766294D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1463 6.0191 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1463 1.5481 6.0191 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7544 28.1631 112.672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0041 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8541 121.6516 109.7419 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.652 145.459 108.1899 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0774 95.9939 109.6058 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8121 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4834 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1941 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1941 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7544 112.672 28.1631 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0041 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8541 109.7419 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.652 108.1899 145.459 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0774 109.6058 95.9939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8121 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7544 112.672 28.1631 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0774 109.6058 95.9939 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.652 108.1899 145.459 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8541 109.7419 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0041 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8121 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4834 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1941 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1941 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7544 28.1631 112.672 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0774 95.9939 109.6058 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.652 145.459 108.1899 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8541 121.6516 109.7419 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0041 121.8701 109.7814 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8121 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.6973 26.2177 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9553 -152.962 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7802 179.564 -120.8236 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1276 0.3843 59.9729 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8597 -0.714 -3.9021 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4877 -179.8938 176.8944 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2221 22.81 57.4933 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2542 -137.7855 -58.4441 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2542 137.7855 58.4441 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5237 -19.4045 -64.0626 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2221 -22.81 -57.4933 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5237 19.4045 64.0626 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.6973 -118.5281 -26.2177 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7802 120.8236 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8597 3.9021 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9553 60.6754 152.962 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1276 -59.9729 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4877 -176.8944 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2221 -57.4933 -22.81 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2542 58.4441 137.7855 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2542 -58.4441 -137.7855 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5237 64.0626 19.4045 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2221 57.4933 22.81 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5237 -64.0626 -19.4045 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.6973 118.5281 26.2177 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9553 -60.6754 -152.962 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8597 -3.9021 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4877 176.8944 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7802 -120.8236 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1276 59.9729 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.6973 -26.2177 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8597 0.714 3.9021 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7802 -179.564 120.8236 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9553 152.962 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4877 179.8938 -176.8944 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1276 -0.3843 -59.9729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510785 0.111795 0.424137 2 6 0 1.118527 -0.470918 -0.774575 3 6 0 0.141411 0.125679 -1.561752 4 6 0 -0.141411 -0.125679 1.561752 5 6 0 -1.118527 0.470918 0.774575 6 6 0 -1.510785 -0.111795 -0.424137 7 1 0 2.243484 -0.389002 1.032519 8 1 0 1.320146 -1.517527 -0.920919 9 1 0 -1.320146 1.517527 0.920919 10 1 0 -1.550509 -1.183237 -0.491169 11 1 0 -2.243484 0.389002 -1.032519 12 1 0 1.550509 1.183237 0.491169 13 1 0 -0.170003 -0.364531 -2.467560 14 1 0 0.099883 1.197945 -1.612553 15 1 0 -0.099883 -1.197945 1.612553 16 1 0 0.170003 0.364531 2.467560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389364 0.000000 3 C 2.412288 1.389364 0.000000 4 C 2.019979 2.676763 3.146339 0.000000 5 C 2.676763 2.879467 2.676763 1.389364 0.000000 6 C 3.146339 2.676763 2.019979 2.412288 1.389364 7 H 1.075999 2.130218 3.378439 2.457062 3.479816 8 H 2.121370 1.075852 2.121370 3.199539 3.574317 9 H 3.199539 3.574317 3.199539 2.121370 1.075852 10 H 3.447668 2.776954 2.392071 2.705267 2.127192 11 H 4.036487 3.479816 2.457062 3.378439 2.130218 12 H 1.074272 2.127192 2.705267 2.392071 2.776954 13 H 3.378439 2.130218 1.075999 4.036487 3.479816 14 H 2.705267 2.127192 1.074272 3.447668 2.776954 15 H 2.392071 2.776954 3.447668 1.074272 2.127192 16 H 2.457062 3.479816 4.036487 1.075999 2.130218 6 7 8 9 10 6 C 0.000000 7 H 4.036487 0.000000 8 H 3.199539 2.437631 0.000000 9 H 2.121370 4.043114 4.424372 0.000000 10 H 1.074272 4.164951 2.921831 3.056336 0.000000 11 H 1.075999 5.000255 4.043114 2.437631 1.801446 12 H 3.447668 1.801446 3.056336 2.921831 4.022624 13 H 2.457062 4.251597 2.437631 4.043114 2.546016 14 H 2.392071 3.756305 3.056336 2.921831 3.106658 15 H 2.705267 2.546016 2.921831 3.056336 2.555421 16 H 3.378439 2.631821 4.043114 2.437631 3.756305 11 12 13 14 15 11 H 0.000000 12 H 4.164951 0.000000 13 H 2.631821 3.756305 0.000000 14 H 2.546016 2.555421 1.801446 0.000000 15 H 3.756305 3.106658 4.164951 4.022624 0.000000 16 H 4.251597 2.546016 5.000255 4.164951 1.801446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009989 -1.206144 2 6 0 -0.627611 1.295738 0.000000 3 6 0 0.000000 1.009989 1.206144 4 6 0 0.000000 -1.009989 -1.206144 5 6 0 0.627611 -1.295738 0.000000 6 6 0 0.000000 -1.009989 1.206144 7 1 0 -0.522387 1.207780 -2.125798 8 1 0 -1.696260 1.420025 0.000000 9 1 0 1.696260 -1.420025 0.000000 10 1 0 -1.065068 -1.130691 1.277711 11 1 0 0.522387 -1.207780 2.125798 12 1 0 1.065068 1.130691 -1.277711 13 1 0 -0.522387 1.207780 2.125798 14 1 0 1.065068 1.130691 1.277711 15 1 0 -1.065068 -1.130691 -1.277711 16 1 0 0.522387 -1.207780 -2.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910035 4.0338864 2.4717755 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03223 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63080 -0.60679 Alpha occ. eigenvalues -- -0.57214 -0.52886 -0.50794 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47901 -0.33726 -0.28099 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28006 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34116 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41864 0.53017 0.53981 Alpha virt. eigenvalues -- 0.57300 0.57344 0.87999 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93605 0.97953 0.98262 1.06960 1.07128 Alpha virt. eigenvalues -- 1.07489 1.09169 1.12122 1.14709 1.20022 Alpha virt. eigenvalues -- 1.26124 1.28938 1.29570 1.31541 1.33173 Alpha virt. eigenvalues -- 1.34288 1.38375 1.40626 1.41951 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48858 1.61258 1.62697 1.67690 Alpha virt. eigenvalues -- 1.77714 1.95873 2.00049 2.28236 2.30824 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373303 0.438411 -0.112899 0.093340 -0.055833 -0.018443 2 C 0.438411 5.303787 0.438411 -0.055833 -0.052610 -0.055833 3 C -0.112899 0.438411 5.373303 -0.018443 -0.055833 0.093340 4 C 0.093340 -0.055833 -0.018443 5.373303 0.438411 -0.112899 5 C -0.055833 -0.052610 -0.055833 0.438411 5.303787 0.438411 6 C -0.018443 -0.055833 0.093340 -0.112899 0.438411 5.373303 7 H 0.387632 -0.044465 0.003387 -0.010556 0.001083 0.000187 8 H -0.042380 0.407677 -0.042380 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042380 0.407677 -0.042380 10 H 0.000461 -0.006394 -0.021030 0.000550 -0.049745 0.397069 11 H 0.000187 0.001083 -0.010556 0.003387 -0.044465 0.387632 12 H 0.397069 -0.049745 0.000550 -0.021030 -0.006394 0.000461 13 H 0.003387 -0.044465 0.387632 0.000187 0.001083 -0.010556 14 H 0.000550 -0.049745 0.397069 0.000461 -0.006394 -0.021030 15 H -0.021030 -0.006394 0.000461 0.397069 -0.049745 0.000550 16 H -0.010556 0.001083 0.000187 0.387632 -0.044465 0.003387 7 8 9 10 11 12 1 C 0.387632 -0.042380 0.000216 0.000461 0.000187 0.397069 2 C -0.044465 0.407677 0.000009 -0.006394 0.001083 -0.049745 3 C 0.003387 -0.042380 0.000216 -0.021030 -0.010556 0.000550 4 C -0.010556 0.000216 -0.042380 0.000550 0.003387 -0.021030 5 C 0.001083 0.000009 0.407677 -0.049745 -0.044465 -0.006394 6 C 0.000187 0.000216 -0.042380 0.397069 0.387632 0.000461 7 H 0.471766 -0.002379 -0.000016 -0.000011 0.000000 -0.024083 8 H -0.002379 0.468770 0.000004 0.000398 -0.000016 0.002276 9 H -0.000016 0.000004 0.468770 0.002276 -0.002379 0.000398 10 H -0.000011 0.000398 0.002276 0.474463 -0.024083 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024083 0.471766 -0.000011 12 H -0.024083 0.002276 0.000398 -0.000005 -0.000011 0.474463 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002276 0.000398 0.000960 -0.000563 0.001858 15 H -0.000563 0.000398 0.002276 0.001858 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002379 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000550 -0.021030 -0.010556 2 C -0.044465 -0.049745 -0.006394 0.001083 3 C 0.387632 0.397069 0.000461 0.000187 4 C 0.000187 0.000461 0.397069 0.387632 5 C 0.001083 -0.006394 -0.049745 -0.044465 6 C -0.010556 -0.021030 0.000550 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002276 0.000398 -0.000016 9 H -0.000016 0.000398 0.002276 -0.002379 10 H -0.000563 0.000960 0.001858 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001858 0.000960 -0.000563 13 H 0.471766 -0.024083 -0.000011 0.000000 14 H -0.024083 0.474463 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474463 -0.024083 16 H 0.000000 -0.000011 -0.024083 0.471766 Mulliken charges: 1 1 C -0.433415 2 C -0.224980 3 C -0.433415 4 C -0.433415 5 C -0.224980 6 C -0.433415 7 H 0.218412 8 H 0.207310 9 H 0.207310 10 H 0.223838 11 H 0.218412 12 H 0.223838 13 H 0.218412 14 H 0.223838 15 H 0.223838 16 H 0.218412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008835 2 C -0.017670 3 C 0.008835 4 C 0.008835 5 C -0.017670 6 C 0.008835 Electronic spatial extent (au): = 569.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3671 YY= -44.8843 ZZ= -35.6439 XY= 0.0792 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5980 YY= -5.9192 ZZ= 3.3212 XY= 0.0792 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7311 YYYY= -393.3714 ZZZZ= -308.2058 XXXY= 29.5327 XXXZ= 0.0000 YYYX= 34.8466 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9735 XXZZ= -69.6092 YYZZ= -110.6885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9795 N-N= 2.317616142244D+02 E-N=-1.001863451489D+03 KE= 2.312261853193D+02 Symmetry AG KE= 7.470571694620D+01 Symmetry BG KE= 3.950841234913D+01 Symmetry AU KE= 4.131940090706D+01 Symmetry BU KE= 7.569265511686D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|XZ7013|07-Dec-2015| 0||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity||boatTS 321G|| 0,1|C,1.5107850803,0.1117946468,0.4241371383|C,1.1185270439,-0.4709180 154,-0.7745749159|C,0.1414111732,0.125678698,-1.5617521128|C,-0.141411 1754,-0.1256786992,1.5617521127|C,-1.118527046,0.4709180142,0.77457491 59|C,-1.5107850824,-0.1117946479,-0.4241371383|H,2.2434840886,-0.38900 17639,1.0325190052|H,1.3201460537,-1.5175272352,-0.9209189213|H,-1.320 1460559,1.5175272341,0.9209189213|H,-1.5505091214,-1.1832369439,-0.491 1690456|H,-2.2434840908,0.3890017628,-1.0325190053|H,1.5505091193,1.18 32369428,0.4911690455|H,-0.170002709,-0.3645314755,-2.4675604576|H,0.0 998834607,1.1979448037,-1.6125528728|H,-0.0998834628,-1.1979448049,1.6 125528728|H,0.1700027069,0.3645314743,2.4675604576||Version=EM64W-G09R evD.01|State=1-AG|HF=-231.6193223|RMSD=3.657e-009|RMSF=3.977e-005|Dipo le=0.,0.,0.|Quadrupole=-2.1405717,1.8578061,0.2827656,-0.5634643,3.174 7719,0.3842631|PG=C02H [SGH(C2H2),X(C4H8)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:30:36 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" ----------- boatTS 321G ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5107850803,0.1117946468,0.4241371383 C,0,1.1185270439,-0.4709180154,-0.7745749159 C,0,0.1414111732,0.125678698,-1.5617521128 C,0,-0.1414111754,-0.1256786992,1.5617521127 C,0,-1.118527046,0.4709180142,0.7745749159 C,0,-1.5107850824,-0.1117946479,-0.4241371383 H,0,2.2434840886,-0.3890017639,1.0325190052 H,0,1.3201460537,-1.5175272352,-0.9209189213 H,0,-1.3201460559,1.5175272341,0.9209189213 H,0,-1.5505091214,-1.1832369439,-0.4911690456 H,0,-2.2434840908,0.3890017628,-1.0325190053 H,0,1.5505091193,1.1832369428,0.4911690455 H,0,-0.170002709,-0.3645314755,-2.4675604576 H,0,0.0998834607,1.1979448037,-1.6125528728 H,0,-0.0998834628,-1.1979448049,1.6125528728 H,0,0.1700027069,0.3645314743,2.4675604576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1463 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1463 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7544 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0041 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8541 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.652 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0774 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8121 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4834 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1941 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1941 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7544 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0041 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8541 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.652 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0774 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8121 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7544 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0774 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.652 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8541 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0041 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8121 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4834 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1941 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1941 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7544 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0774 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.652 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8541 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0041 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8121 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.6973 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9553 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7802 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1276 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8597 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4877 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2221 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2542 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2542 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5237 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2221 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5237 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.6973 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7802 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8597 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9553 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1276 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4877 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2221 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2542 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2542 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5237 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2221 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5237 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.6973 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9553 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8597 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4877 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7802 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1276 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.6973 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8597 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7802 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9553 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4877 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1276 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 1.510785 0.111795 0.424137 2 6 0 1.118527 -0.470918 -0.774575 3 6 0 0.141411 0.125679 -1.561752 4 6 0 -0.141411 -0.125679 1.561752 5 6 0 -1.118527 0.470918 0.774575 6 6 0 -1.510785 -0.111795 -0.424137 7 1 0 2.243484 -0.389002 1.032519 8 1 0 1.320146 -1.517527 -0.920919 9 1 0 -1.320146 1.517527 0.920919 10 1 0 -1.550509 -1.183237 -0.491169 11 1 0 -2.243484 0.389002 -1.032519 12 1 0 1.550509 1.183237 0.491169 13 1 0 -0.170003 -0.364531 -2.467560 14 1 0 0.099883 1.197945 -1.612553 15 1 0 -0.099883 -1.197945 1.612553 16 1 0 0.170003 0.364531 2.467560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389364 0.000000 3 C 2.412288 1.389364 0.000000 4 C 2.019979 2.676763 3.146339 0.000000 5 C 2.676763 2.879467 2.676763 1.389364 0.000000 6 C 3.146339 2.676763 2.019979 2.412288 1.389364 7 H 1.075999 2.130218 3.378439 2.457062 3.479816 8 H 2.121370 1.075852 2.121370 3.199539 3.574317 9 H 3.199539 3.574317 3.199539 2.121370 1.075852 10 H 3.447668 2.776954 2.392071 2.705267 2.127192 11 H 4.036487 3.479816 2.457062 3.378439 2.130218 12 H 1.074272 2.127192 2.705267 2.392071 2.776954 13 H 3.378439 2.130218 1.075999 4.036487 3.479816 14 H 2.705267 2.127192 1.074272 3.447668 2.776954 15 H 2.392071 2.776954 3.447668 1.074272 2.127192 16 H 2.457062 3.479816 4.036487 1.075999 2.130218 6 7 8 9 10 6 C 0.000000 7 H 4.036487 0.000000 8 H 3.199539 2.437631 0.000000 9 H 2.121370 4.043114 4.424372 0.000000 10 H 1.074272 4.164951 2.921831 3.056336 0.000000 11 H 1.075999 5.000255 4.043114 2.437631 1.801446 12 H 3.447668 1.801446 3.056336 2.921831 4.022624 13 H 2.457062 4.251597 2.437631 4.043114 2.546016 14 H 2.392071 3.756305 3.056336 2.921831 3.106658 15 H 2.705267 2.546016 2.921831 3.056336 2.555421 16 H 3.378439 2.631821 4.043114 2.437631 3.756305 11 12 13 14 15 11 H 0.000000 12 H 4.164951 0.000000 13 H 2.631821 3.756305 0.000000 14 H 2.546016 2.555421 1.801446 0.000000 15 H 3.756305 3.106658 4.164951 4.022624 0.000000 16 H 4.251597 2.546016 5.000255 4.164951 1.801446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009989 -1.206144 2 6 0 -0.627611 1.295738 0.000000 3 6 0 0.000000 1.009989 1.206144 4 6 0 0.000000 -1.009989 -1.206144 5 6 0 0.627611 -1.295738 0.000000 6 6 0 0.000000 -1.009989 1.206144 7 1 0 -0.522387 1.207780 -2.125798 8 1 0 -1.696260 1.420025 0.000000 9 1 0 1.696260 -1.420025 0.000000 10 1 0 -1.065068 -1.130691 1.277711 11 1 0 0.522387 -1.207780 2.125798 12 1 0 1.065068 1.130691 -1.277711 13 1 0 -0.522387 1.207780 2.125798 14 1 0 1.065068 1.130691 1.277711 15 1 0 -1.065068 -1.130691 -1.277711 16 1 0 0.522387 -1.207780 -2.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910035 4.0338864 2.4717755 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7616142244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322314 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.48D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.80D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.95D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.02D-03 2.66D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.39D-04 3.80D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.21D-06 3.63D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.09D-08 4.55D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.20D-10 3.47D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.75D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.28D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03223 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63080 -0.60679 Alpha occ. eigenvalues -- -0.57214 -0.52886 -0.50794 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47901 -0.33726 -0.28099 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28006 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34116 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41864 0.53017 0.53981 Alpha virt. eigenvalues -- 0.57300 0.57344 0.87999 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93605 0.97953 0.98262 1.06960 1.07128 Alpha virt. eigenvalues -- 1.07489 1.09169 1.12122 1.14709 1.20022 Alpha virt. eigenvalues -- 1.26124 1.28938 1.29570 1.31541 1.33173 Alpha virt. eigenvalues -- 1.34288 1.38375 1.40626 1.41951 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48858 1.61258 1.62697 1.67690 Alpha virt. eigenvalues -- 1.77714 1.95873 2.00049 2.28236 2.30824 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373303 0.438411 -0.112899 0.093340 -0.055833 -0.018443 2 C 0.438411 5.303787 0.438411 -0.055833 -0.052610 -0.055833 3 C -0.112899 0.438411 5.373303 -0.018443 -0.055833 0.093340 4 C 0.093340 -0.055833 -0.018443 5.373303 0.438411 -0.112899 5 C -0.055833 -0.052610 -0.055833 0.438411 5.303787 0.438411 6 C -0.018443 -0.055833 0.093340 -0.112899 0.438411 5.373303 7 H 0.387632 -0.044465 0.003387 -0.010556 0.001083 0.000187 8 H -0.042380 0.407677 -0.042380 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042380 0.407677 -0.042380 10 H 0.000461 -0.006394 -0.021030 0.000550 -0.049745 0.397069 11 H 0.000187 0.001083 -0.010556 0.003387 -0.044465 0.387632 12 H 0.397069 -0.049745 0.000550 -0.021030 -0.006394 0.000461 13 H 0.003387 -0.044465 0.387632 0.000187 0.001083 -0.010556 14 H 0.000550 -0.049745 0.397069 0.000461 -0.006394 -0.021030 15 H -0.021030 -0.006394 0.000461 0.397069 -0.049745 0.000550 16 H -0.010556 0.001083 0.000187 0.387632 -0.044465 0.003387 7 8 9 10 11 12 1 C 0.387632 -0.042380 0.000216 0.000461 0.000187 0.397069 2 C -0.044465 0.407677 0.000009 -0.006394 0.001083 -0.049745 3 C 0.003387 -0.042380 0.000216 -0.021030 -0.010556 0.000550 4 C -0.010556 0.000216 -0.042380 0.000550 0.003387 -0.021030 5 C 0.001083 0.000009 0.407677 -0.049745 -0.044465 -0.006394 6 C 0.000187 0.000216 -0.042380 0.397069 0.387632 0.000461 7 H 0.471766 -0.002379 -0.000016 -0.000011 0.000000 -0.024083 8 H -0.002379 0.468770 0.000004 0.000398 -0.000016 0.002276 9 H -0.000016 0.000004 0.468770 0.002276 -0.002379 0.000398 10 H -0.000011 0.000398 0.002276 0.474463 -0.024083 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024083 0.471766 -0.000011 12 H -0.024083 0.002276 0.000398 -0.000005 -0.000011 0.474463 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002276 0.000398 0.000960 -0.000563 0.001858 15 H -0.000563 0.000398 0.002276 0.001858 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002379 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000550 -0.021030 -0.010556 2 C -0.044465 -0.049745 -0.006394 0.001083 3 C 0.387632 0.397069 0.000461 0.000187 4 C 0.000187 0.000461 0.397069 0.387632 5 C 0.001083 -0.006394 -0.049745 -0.044465 6 C -0.010556 -0.021030 0.000550 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002276 0.000398 -0.000016 9 H -0.000016 0.000398 0.002276 -0.002379 10 H -0.000563 0.000960 0.001858 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001858 0.000960 -0.000563 13 H 0.471766 -0.024083 -0.000011 0.000000 14 H -0.024083 0.474463 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474463 -0.024083 16 H 0.000000 -0.000011 -0.024083 0.471766 Mulliken charges: 1 1 C -0.433415 2 C -0.224980 3 C -0.433415 4 C -0.433415 5 C -0.224980 6 C -0.433415 7 H 0.218412 8 H 0.207310 9 H 0.207310 10 H 0.223838 11 H 0.218412 12 H 0.223838 13 H 0.218412 14 H 0.223838 15 H 0.223838 16 H 0.218412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008835 2 C -0.017669 3 C 0.008835 4 C 0.008835 5 C -0.017669 6 C 0.008835 APT charges: 1 1 C 0.084310 2 C -0.212671 3 C 0.084310 4 C 0.084310 5 C -0.212671 6 C 0.084310 7 H 0.018045 8 H 0.027495 9 H 0.027495 10 H -0.009767 11 H 0.018045 12 H -0.009767 13 H 0.018045 14 H -0.009767 15 H -0.009767 16 H 0.018045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092588 2 C -0.185176 3 C 0.092588 4 C 0.092588 5 C -0.185176 6 C 0.092588 Electronic spatial extent (au): = 569.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3671 YY= -44.8843 ZZ= -35.6439 XY= 0.0792 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5980 YY= -5.9192 ZZ= 3.3212 XY= 0.0792 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7311 YYYY= -393.3714 ZZZZ= -308.2058 XXXY= 29.5327 XXXZ= 0.0000 YYYX= 34.8466 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9735 XXZZ= -69.6092 YYZZ= -110.6885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9795 N-N= 2.317616142244D+02 E-N=-1.001863451477D+03 KE= 2.312261853171D+02 Symmetry AG KE= 7.470571694001D+01 Symmetry BG KE= 3.950841235310D+01 Symmetry AU KE= 4.131940090724D+01 Symmetry BU KE= 7.569265511670D+01 Exact polarizability: 53.553 -8.612 60.389 0.000 0.000 70.927 Approx polarizability: 50.686 -10.886 59.094 0.000 0.000 69.173 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9765 -0.0022 -0.0019 -0.0014 3.6407 4.9118 Low frequencies --- 5.4399 209.6435 396.0616 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0211935 7.4952918 2.5597842 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000081 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 AU AU AG Frequencies -- -817.9765 209.6435 396.0616 Red. masses -- 9.8863 2.2186 6.7624 Frc consts -- 3.8973 0.0575 0.6250 IR Inten -- 5.9129 1.5733 0.0000 Raman Activ -- 0.0000 0.0000 16.8080 Depolar (P) -- 0.0000 0.0000 0.3865 Depolar (U) -- 0.0000 0.0000 0.5575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.43 0.07 0.16 0.00 0.03 -0.04 0.33 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.04 0.19 0.00 3 6 0.05 -0.43 0.07 -0.16 0.00 0.03 -0.04 0.33 0.00 4 6 0.05 -0.43 0.07 -0.16 0.00 0.03 0.04 -0.33 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.04 -0.19 0.00 6 6 -0.05 0.43 0.07 0.16 0.00 0.03 0.04 -0.33 0.00 7 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 -0.05 0.24 -0.01 8 1 0.00 0.00 -0.05 0.00 0.00 -0.21 -0.03 0.26 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.21 0.03 -0.26 0.00 10 1 0.00 -0.21 0.05 0.18 -0.12 0.20 0.03 -0.15 -0.02 11 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 0.05 -0.24 0.01 12 1 0.00 -0.21 0.05 0.18 -0.12 0.20 -0.03 0.15 0.02 13 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 -0.05 0.24 0.01 14 1 0.00 0.21 0.05 -0.18 0.12 0.20 -0.03 0.15 -0.02 15 1 0.00 0.21 0.05 -0.18 0.12 0.20 0.03 -0.15 0.02 16 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 0.05 -0.24 -0.01 4 5 6 BG BU AG Frequencies -- 419.2886 422.1162 497.1314 Red. masses -- 4.3757 1.9983 1.8038 Frc consts -- 0.4532 0.2098 0.2627 IR Inten -- 0.0000 6.3497 0.0000 Raman Activ -- 17.1898 0.0000 3.8766 Depolar (P) -- 0.7500 0.7500 0.5413 Depolar (U) -- 0.8571 0.8571 0.7024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.20 0.17 -0.05 -0.06 -0.05 0.06 0.02 0.09 2 6 0.00 0.00 0.12 0.11 0.12 0.00 -0.11 -0.03 0.00 3 6 -0.01 0.20 0.17 -0.05 -0.06 0.05 0.06 0.02 -0.09 4 6 0.01 -0.20 -0.17 -0.05 -0.06 0.05 -0.06 -0.02 0.09 5 6 0.00 0.00 -0.12 0.11 0.12 0.00 0.11 0.03 0.00 6 6 -0.01 0.20 -0.17 -0.05 -0.06 -0.05 -0.06 -0.02 -0.09 7 1 0.09 -0.14 0.14 -0.16 -0.02 0.02 0.29 0.02 -0.04 8 1 0.00 0.00 0.11 0.15 0.42 0.00 -0.12 -0.13 0.00 9 1 0.00 0.00 -0.11 0.15 0.42 0.00 0.12 0.13 0.00 10 1 -0.02 0.26 -0.23 -0.04 -0.20 -0.24 -0.08 0.00 -0.36 11 1 -0.09 0.14 -0.14 -0.16 -0.02 0.02 -0.29 -0.02 0.04 12 1 0.02 -0.26 0.23 -0.04 -0.20 -0.24 0.08 0.00 0.36 13 1 -0.09 0.14 0.14 -0.16 -0.02 -0.02 0.29 0.02 0.04 14 1 -0.02 0.26 0.23 -0.04 -0.20 0.24 0.08 0.00 -0.36 15 1 0.02 -0.26 -0.23 -0.04 -0.20 0.24 -0.08 0.00 0.36 16 1 0.09 -0.14 -0.14 -0.16 -0.02 -0.02 -0.29 -0.02 -0.04 7 8 9 BU AG BU Frequencies -- 528.2231 574.9069 876.1784 Red. masses -- 1.5773 2.6384 1.6035 Frc consts -- 0.2593 0.5138 0.7253 IR Inten -- 1.2945 0.0000 172.3635 Raman Activ -- 0.0000 36.2906 0.0000 Depolar (P) -- 0.0000 0.7496 0.7500 Depolar (U) -- 0.0000 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 -0.07 -0.08 0.05 0.02 -0.04 0.02 2 6 -0.07 0.08 0.00 -0.07 0.21 0.00 -0.02 0.15 0.00 3 6 0.01 -0.05 -0.07 -0.07 -0.08 -0.05 0.02 -0.04 -0.02 4 6 0.01 -0.05 -0.07 0.07 0.08 0.05 0.02 -0.04 -0.02 5 6 -0.07 0.08 0.00 0.07 -0.21 0.00 -0.02 0.15 0.00 6 6 0.01 -0.05 0.07 0.07 0.08 -0.05 0.02 -0.04 0.02 7 1 0.23 0.06 -0.03 0.03 -0.05 -0.01 -0.02 -0.38 -0.03 8 1 -0.03 0.37 0.00 -0.02 0.59 0.00 -0.09 -0.36 0.00 9 1 -0.03 0.37 0.00 0.02 -0.59 0.00 -0.09 -0.36 0.00 10 1 0.04 -0.18 0.27 0.06 0.13 -0.11 -0.01 0.14 -0.03 11 1 0.23 0.06 -0.03 -0.03 0.05 0.01 -0.02 -0.38 -0.03 12 1 0.04 -0.18 0.27 -0.06 -0.13 0.11 -0.01 0.14 -0.03 13 1 0.23 0.06 0.03 0.03 -0.05 0.01 -0.02 -0.38 0.03 14 1 0.04 -0.18 -0.27 -0.06 -0.13 -0.11 -0.01 0.14 0.03 15 1 0.04 -0.18 -0.27 0.06 0.13 0.11 -0.01 0.14 0.03 16 1 0.23 0.06 0.03 -0.03 0.05 -0.01 -0.02 -0.38 0.03 10 11 12 AG AU BG Frequencies -- 876.6812 905.2983 909.6765 Red. masses -- 1.3911 1.1819 1.1450 Frc consts -- 0.6299 0.5707 0.5582 IR Inten -- 0.0000 30.2999 0.0000 Raman Activ -- 9.7493 0.0000 0.7438 Depolar (P) -- 0.7214 0.7493 0.7500 Depolar (U) -- 0.8382 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.01 0.03 -0.04 -0.05 0.01 -0.03 2 6 0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 3 6 0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.05 -0.01 -0.03 4 6 -0.02 0.00 0.04 -0.01 -0.03 -0.04 -0.05 0.01 0.03 5 6 -0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 6 6 -0.02 0.00 -0.04 0.01 0.03 -0.04 0.05 -0.01 0.03 7 1 -0.07 -0.34 0.02 0.05 0.45 0.02 0.19 0.26 -0.11 8 1 -0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 9 1 0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 11 1 0.07 0.34 -0.02 0.05 0.45 0.02 -0.19 -0.26 0.11 12 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 13 1 -0.07 -0.34 -0.02 -0.05 -0.45 0.02 -0.19 -0.26 -0.11 14 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 16 1 0.07 0.34 0.02 -0.05 -0.45 0.02 0.19 0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.1968 1086.9863 1097.0373 Red. masses -- 1.2975 1.9483 1.2734 Frc consts -- 0.7941 1.3563 0.9029 IR Inten -- 3.4576 0.0000 38.3134 Raman Activ -- 0.0000 36.6823 0.0000 Depolar (P) -- 0.0000 0.1281 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.01 0.01 0.03 0.12 0.02 0.00 0.06 2 6 0.00 0.00 -0.02 0.03 -0.10 0.00 -0.02 -0.05 0.00 3 6 0.08 0.02 -0.01 0.01 0.03 -0.12 0.02 0.00 -0.06 4 6 0.08 0.02 -0.01 -0.01 -0.03 0.12 0.02 0.00 -0.06 5 6 0.00 0.00 -0.02 -0.03 0.10 0.00 -0.02 -0.05 0.00 6 6 -0.08 -0.02 -0.01 -0.01 -0.03 -0.12 0.02 0.00 0.06 7 1 0.21 0.07 -0.15 -0.24 -0.21 0.22 -0.17 -0.16 0.14 8 1 0.00 0.00 0.20 0.10 0.37 0.00 0.04 0.45 0.00 9 1 0.00 0.00 0.20 -0.10 -0.37 0.00 0.04 0.45 0.00 10 1 -0.03 -0.25 0.29 0.01 0.03 0.09 -0.01 0.25 -0.08 11 1 0.21 0.07 -0.15 0.24 0.21 -0.22 -0.17 -0.16 0.14 12 1 -0.03 -0.25 0.29 -0.01 -0.03 -0.09 -0.01 0.25 -0.08 13 1 -0.21 -0.07 -0.15 -0.24 -0.21 -0.22 -0.17 -0.16 -0.14 14 1 0.03 0.25 0.29 -0.01 -0.03 0.09 -0.01 0.25 0.08 15 1 0.03 0.25 0.29 0.01 0.03 -0.09 -0.01 0.25 0.08 16 1 -0.21 -0.07 -0.15 0.24 0.21 0.22 -0.17 -0.16 -0.14 16 17 18 BG BU AU Frequencies -- 1107.5631 1135.2785 1137.5855 Red. masses -- 1.0523 1.7033 1.0262 Frc consts -- 0.7605 1.2935 0.7824 IR Inten -- 0.0000 4.3262 2.7786 Raman Activ -- 3.5727 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.1007 Depolar (U) -- 0.8571 0.0000 0.1829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 4 6 -0.03 0.00 0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 7 1 0.16 -0.22 -0.16 0.17 -0.28 -0.26 0.11 -0.21 -0.12 8 1 0.00 0.00 0.26 -0.03 0.32 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.26 -0.03 0.32 0.00 0.00 0.00 0.16 10 1 0.03 -0.22 -0.25 0.03 0.05 0.02 -0.02 0.36 0.18 11 1 -0.16 0.22 0.16 0.17 -0.28 -0.26 0.11 -0.21 -0.12 12 1 -0.03 0.22 0.25 0.03 0.05 0.02 -0.02 0.36 0.18 13 1 -0.16 0.22 -0.16 0.17 -0.28 0.26 -0.11 0.21 -0.12 14 1 0.03 -0.22 0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 15 1 -0.03 0.22 -0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 16 1 0.16 -0.22 0.16 0.17 -0.28 0.26 -0.11 0.21 -0.12 19 20 21 AG AG BG Frequencies -- 1165.0417 1222.1432 1247.6079 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0055 1.0306 1.1308 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0324 12.7478 7.7039 Depolar (P) -- 0.6667 0.0874 0.7500 Depolar (U) -- 0.8000 0.1608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.06 -0.04 0.02 0.03 0.00 0.07 0.01 2 6 -0.03 -0.04 0.00 0.04 0.01 0.00 0.00 0.00 0.02 3 6 0.01 0.03 0.06 -0.04 0.02 -0.03 0.00 -0.07 0.01 4 6 -0.01 -0.03 -0.06 0.04 -0.02 0.03 0.00 0.07 -0.01 5 6 0.03 0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.02 6 6 -0.01 -0.03 0.06 0.04 -0.02 -0.03 0.00 -0.07 -0.01 7 1 0.10 -0.39 -0.20 -0.02 0.03 0.02 0.00 -0.36 -0.06 8 1 -0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 9 1 0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 10 1 -0.03 0.16 0.01 0.00 0.45 -0.03 -0.04 0.33 0.05 11 1 -0.10 0.39 0.20 0.02 -0.03 -0.02 0.00 0.36 0.06 12 1 0.03 -0.16 -0.01 0.00 -0.45 0.03 0.04 -0.33 -0.05 13 1 0.10 -0.39 0.20 -0.02 0.03 -0.02 0.00 0.36 -0.06 14 1 0.03 -0.16 0.01 0.00 -0.45 -0.03 -0.04 0.33 -0.05 15 1 -0.03 0.16 -0.01 0.00 0.45 0.03 0.04 -0.33 0.05 16 1 -0.10 0.39 -0.20 0.02 -0.03 0.02 0.00 -0.36 0.06 22 23 24 BU AU AG Frequencies -- 1267.3979 1367.6915 1391.5727 Red. masses -- 1.3421 1.4595 1.8709 Frc consts -- 1.2701 1.6085 2.1345 IR Inten -- 6.1743 2.9558 0.0000 Raman Activ -- 0.0000 0.0000 23.9211 Depolar (P) -- 0.0000 0.2919 0.2116 Depolar (U) -- 0.0000 0.4519 0.3493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 0.05 0.02 -0.05 0.08 0.00 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 0.03 0.00 3 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 0.08 0.00 0.01 4 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 -0.08 0.00 -0.01 5 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.16 -0.03 0.00 6 6 0.01 0.07 0.04 0.05 0.02 -0.05 -0.08 0.00 0.01 7 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 -0.09 0.10 0.10 8 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 -0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 0.17 0.03 0.00 10 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 -0.08 0.18 0.39 11 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 0.09 -0.10 -0.10 12 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 0.08 -0.18 -0.39 13 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 -0.09 0.10 -0.10 14 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 0.08 -0.18 0.39 15 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 -0.08 0.18 -0.39 16 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 0.09 -0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.6990 1414.4373 1575.0996 Red. masses -- 1.3662 1.9616 1.4011 Frc consts -- 1.6042 2.3122 2.0480 IR Inten -- 0.0000 1.1667 4.9050 Raman Activ -- 26.0987 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7301 Depolar (U) -- 0.8571 0.0000 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 -0.03 0.00 0.00 0.00 0.12 3 6 0.06 -0.02 0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 4 6 -0.06 0.02 -0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 5 6 0.00 0.00 0.07 0.16 -0.03 0.00 0.00 0.00 0.12 6 6 0.06 -0.02 -0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 0.02 0.00 0.00 0.00 -0.50 10 1 0.06 -0.06 -0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 11 1 0.04 0.06 -0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 12 1 -0.06 0.06 0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 13 1 0.04 0.06 0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 14 1 0.06 -0.06 0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 15 1 -0.06 0.06 -0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 16 1 -0.04 -0.06 -0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1605.9180 1677.6456 1679.4449 Red. masses -- 1.2447 1.4311 1.2228 Frc consts -- 1.8913 2.3731 2.0321 IR Inten -- 0.0000 0.1997 11.5625 Raman Activ -- 18.2874 0.0000 0.0000 Depolar (P) -- 0.7500 0.7490 0.0000 Depolar (U) -- 0.8571 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 3 6 -0.02 -0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 4 6 0.02 0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 -0.01 0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 0.08 -0.26 -0.06 0.09 -0.34 0.06 -0.06 0.33 11 1 0.30 0.01 -0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 12 1 0.04 -0.08 0.26 -0.06 0.09 -0.34 0.06 -0.06 0.33 13 1 0.30 0.01 0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 14 1 -0.04 0.08 0.26 0.06 -0.09 -0.34 0.06 -0.06 -0.33 15 1 0.04 -0.08 -0.26 0.06 -0.09 -0.34 0.06 -0.06 -0.33 16 1 -0.30 -0.01 -0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.6776 1731.7229 3299.0839 Red. masses -- 1.2182 2.5116 1.0603 Frc consts -- 2.0275 4.4377 6.7996 IR Inten -- 0.0000 0.0000 19.1130 Raman Activ -- 18.7593 3.2885 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.04 0.01 0.11 0.01 0.01 -0.03 2 6 0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 -0.04 0.00 -0.06 0.04 -0.01 0.11 0.01 0.01 0.03 4 6 0.04 0.00 0.06 -0.04 0.01 -0.11 0.01 0.01 0.03 5 6 -0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 0.04 0.00 -0.06 0.04 -0.01 -0.11 0.01 0.01 -0.03 7 1 0.33 0.03 -0.15 0.22 0.03 -0.02 0.19 -0.06 0.32 8 1 0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 0.04 0.00 9 1 -0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 0.04 0.00 10 1 0.06 -0.06 0.32 0.07 -0.02 0.32 -0.26 -0.02 0.01 11 1 -0.33 -0.03 0.15 -0.22 -0.03 0.02 0.19 -0.06 0.32 12 1 -0.06 0.06 -0.32 -0.07 0.02 -0.32 -0.26 -0.02 0.01 13 1 0.33 0.03 0.15 -0.22 -0.03 -0.02 0.19 -0.06 -0.32 14 1 -0.06 0.06 0.32 0.07 -0.02 -0.32 -0.26 -0.02 -0.01 15 1 0.06 -0.06 -0.32 -0.07 0.02 0.32 -0.26 -0.02 -0.01 16 1 -0.33 -0.03 -0.15 0.22 0.03 0.02 0.19 -0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.5164 3303.9050 3305.8717 Red. masses -- 1.0588 1.0632 1.0571 Frc consts -- 6.7917 6.8382 6.8066 IR Inten -- 0.0000 0.0000 42.1255 Raman Activ -- 48.6469 150.0708 0.0000 Depolar (P) -- 0.7500 0.2646 0.1506 Depolar (U) -- 0.8571 0.4185 0.2618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 4 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.03 7 1 -0.19 0.06 -0.32 0.17 -0.06 0.29 0.18 -0.06 0.31 8 1 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 10 1 -0.32 -0.03 0.01 0.23 0.02 -0.01 -0.34 -0.03 0.02 11 1 0.19 -0.06 0.32 -0.17 0.06 -0.29 0.18 -0.06 0.31 12 1 0.32 0.03 -0.01 -0.23 -0.02 0.01 -0.34 -0.03 0.02 13 1 0.19 -0.06 -0.32 0.17 -0.06 -0.29 -0.18 0.06 0.31 14 1 -0.32 -0.03 -0.01 -0.23 -0.02 -0.01 0.34 0.03 0.02 15 1 0.32 0.03 0.01 0.23 0.02 0.01 0.34 0.03 0.02 16 1 -0.19 0.06 0.32 -0.17 0.06 0.29 -0.18 0.06 0.31 37 38 39 BU AG AU Frequencies -- 3316.8163 3319.3652 3372.2696 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0509 7.0354 7.4683 IR Inten -- 26.4898 0.0000 6.3166 Raman Activ -- 0.0000 318.9606 0.0000 Depolar (P) -- 0.7500 0.1428 0.7484 Depolar (U) -- 0.8571 0.2499 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.04 -0.01 0.07 0.07 -0.02 0.12 0.16 -0.06 0.29 8 1 0.62 -0.08 0.00 0.56 -0.07 0.00 0.00 0.00 0.00 9 1 0.62 -0.08 0.00 -0.56 0.07 0.00 0.00 0.00 0.00 10 1 -0.22 -0.02 0.01 0.26 0.02 -0.01 0.36 0.04 -0.03 11 1 0.04 -0.01 0.07 -0.07 0.02 -0.12 0.16 -0.06 0.29 12 1 -0.22 -0.02 0.01 -0.26 -0.02 0.01 0.36 0.04 -0.03 13 1 0.04 -0.01 -0.07 0.07 -0.02 -0.12 -0.16 0.06 0.29 14 1 -0.22 -0.02 -0.01 -0.26 -0.02 -0.01 -0.36 -0.04 -0.03 15 1 -0.22 -0.02 -0.01 0.26 0.02 0.01 -0.36 -0.04 -0.03 16 1 0.04 -0.01 -0.07 -0.07 0.02 0.12 -0.16 0.06 0.29 40 41 42 AG BG BU Frequencies -- 3377.9188 3378.2488 3382.7839 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4878 7.4985 IR Inten -- 0.0000 0.0000 43.3176 Raman Activ -- 125.1487 93.2933 0.0000 Depolar (P) -- 0.6415 0.7500 0.7500 Depolar (U) -- 0.7816 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 0.06 -0.28 -0.15 0.06 -0.28 -0.15 0.05 -0.27 8 1 -0.17 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 9 1 0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 10 1 0.35 0.03 -0.03 0.37 0.04 -0.03 -0.36 -0.04 0.03 11 1 0.16 -0.06 0.28 0.15 -0.06 0.28 -0.15 0.05 -0.27 12 1 -0.35 -0.03 0.03 -0.37 -0.04 0.03 -0.36 -0.04 0.03 13 1 -0.16 0.06 0.28 0.15 -0.06 -0.28 -0.15 0.05 0.27 14 1 -0.35 -0.03 -0.03 0.37 0.04 0.03 -0.36 -0.04 -0.03 15 1 0.35 0.03 0.03 -0.37 -0.04 -0.03 -0.36 -0.04 -0.03 16 1 0.16 -0.06 -0.28 -0.15 0.06 0.28 -0.15 0.05 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10386 447.39515 730.13960 X -0.24084 0.00000 0.97057 Y 0.97057 0.00000 0.24084 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11863 Rotational constants (GHZ): 4.59100 4.03389 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.5 (Joules/Mol) 95.77092 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.63 569.84 603.26 607.33 715.26 (Kelvin) 759.99 827.16 1260.62 1261.35 1302.52 1308.82 1466.40 1563.93 1578.39 1593.53 1633.41 1636.73 1676.23 1758.39 1795.03 1823.50 1967.80 2002.16 2031.12 2035.06 2266.21 2310.55 2413.75 2416.34 2418.12 2491.56 4746.64 4747.26 4753.58 4756.41 4772.15 4775.82 4851.94 4860.07 4860.54 4867.07 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124770 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.494552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.847 71.883 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.356 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.407349D-57 -57.390034 -132.145436 Total V=0 0.646329D+13 12.810454 29.497160 Vib (Bot) 0.217295D-69 -69.662950 -160.404870 Vib (Bot) 1 0.947535D+00 -0.023405 -0.053891 Vib (Bot) 2 0.451315D+00 -0.345520 -0.795589 Vib (Bot) 3 0.419007D+00 -0.377779 -0.869868 Vib (Bot) 4 0.415300D+00 -0.381638 -0.878753 Vib (Bot) 5 0.331444D+00 -0.479590 -1.104297 Vib (Bot) 6 0.303269D+00 -0.518172 -1.193136 Vib (Bot) 7 0.266406D+00 -0.574456 -1.322734 Vib (V=0) 0.344777D+01 0.537538 1.237727 Vib (V=0) 1 0.157136D+01 0.196277 0.451945 Vib (V=0) 2 0.117356D+01 0.069506 0.160043 Vib (V=0) 3 0.115235D+01 0.061586 0.141807 Vib (V=0) 4 0.114998D+01 0.060690 0.139745 Vib (V=0) 5 0.109988D+01 0.041345 0.095200 Vib (V=0) 6 0.108478D+01 0.035343 0.081381 Vib (V=0) 7 0.106654D+01 0.027979 0.064424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641385D+05 4.807119 11.068800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046331 0.000036147 -0.000074460 2 6 -0.000106685 0.000009901 0.000073634 3 6 0.000086301 0.000035742 -0.000016494 4 6 -0.000086301 -0.000035742 0.000016494 5 6 0.000106685 -0.000009901 -0.000073634 6 6 -0.000046331 -0.000036147 0.000074460 7 1 -0.000018456 -0.000009603 0.000014769 8 1 0.000007432 0.000004448 -0.000005094 9 1 -0.000007432 -0.000004448 0.000005094 10 1 0.000008427 0.000015834 -0.000022640 11 1 0.000018456 0.000009603 -0.000014769 12 1 -0.000008427 -0.000015834 0.000022640 13 1 -0.000020428 -0.000009583 0.000011910 14 1 -0.000024260 -0.000015673 -0.000000321 15 1 0.000024260 0.000015673 0.000000321 16 1 0.000020428 0.000009583 -0.000011910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106685 RMS 0.000039774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038088 RMS 0.000016285 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 --- -0.27713 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02689 0.02834 0.02950 Eigenvalues --- 0.03103 0.03644 0.03927 0.04884 0.05163 Eigenvalues --- 0.05730 0.07222 0.07922 0.08187 0.08292 Eigenvalues --- 0.08514 0.08846 0.09576 0.14235 0.14937 Eigenvalues --- 0.15558 0.16621 0.29220 0.38965 0.39050 Eigenvalues --- 0.39054 0.39119 0.39255 0.39438 0.39640 Eigenvalues --- 0.39754 0.39756 0.39913 0.46487 0.47672 Eigenvalues --- 0.53265 0.59814 Eigenvectors required to have negative eigenvalues: A10 A25 A16 A1 R13 1 0.25433 0.25433 -0.25433 -0.25433 0.24279 R5 R1 R10 A29 A11 1 0.24279 -0.24279 -0.24279 -0.15552 -0.15552 Angle between quadratic step and forces= 51.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020146 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00002 0.00000 -0.00018 -0.00018 2.62534 R2 5.94572 -0.00003 0.00000 0.00062 0.00062 5.94634 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R5 2.62552 -0.00002 0.00000 -0.00018 -0.00018 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94572 -0.00003 0.00000 0.00062 0.00062 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R10 2.62552 -0.00002 0.00000 -0.00018 -0.00018 2.62534 R11 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62552 -0.00002 0.00000 -0.00018 -0.00018 2.62534 R14 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00801 -0.00003 0.00000 -0.00022 -0.00022 1.00778 A2 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A3 2.07439 0.00001 0.00000 0.00035 0.00035 2.07474 A4 2.45484 -0.00002 0.00000 -0.00051 -0.00051 2.45433 A5 1.69432 0.00002 0.00000 0.00005 0.00005 1.69437 A6 1.98640 -0.00001 0.00000 0.00012 0.00012 1.98651 A7 2.10283 0.00004 0.00000 0.00031 0.00031 2.10314 A8 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A9 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A10 1.00801 -0.00003 0.00000 -0.00022 -0.00022 1.00778 A11 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A12 2.07439 0.00001 0.00000 0.00035 0.00035 2.07474 A13 2.45484 -0.00002 0.00000 -0.00051 -0.00051 2.45433 A14 1.69432 0.00002 0.00000 0.00005 0.00005 1.69437 A15 1.98640 -0.00001 0.00000 0.00012 0.00012 1.98651 A16 1.00801 -0.00003 0.00000 -0.00022 -0.00022 1.00778 A17 1.69432 0.00002 0.00000 0.00005 0.00005 1.69437 A18 2.45484 -0.00002 0.00000 -0.00051 -0.00051 2.45433 A19 2.07439 0.00001 0.00000 0.00035 0.00035 2.07474 A20 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A21 1.98640 -0.00001 0.00000 0.00012 0.00012 1.98651 A22 2.10283 0.00004 0.00000 0.00031 0.00031 2.10314 A23 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A24 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A25 1.00801 -0.00003 0.00000 -0.00022 -0.00022 1.00778 A26 1.69432 0.00002 0.00000 0.00005 0.00005 1.69437 A27 2.45484 -0.00002 0.00000 -0.00051 -0.00051 2.45433 A28 2.07439 0.00001 0.00000 0.00035 0.00035 2.07474 A29 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A30 1.98640 -0.00001 0.00000 0.00012 0.00012 1.98651 D1 0.76266 0.00002 0.00000 0.00050 0.00050 0.76316 D2 -2.02380 0.00000 0.00000 -0.00016 -0.00016 -2.02396 D3 3.10285 -0.00001 0.00000 -0.00017 -0.00017 3.10268 D4 0.31639 -0.00002 0.00000 -0.00082 -0.00082 0.31556 D5 -0.62587 0.00002 0.00000 0.00084 0.00084 -0.62503 D6 2.87085 0.00001 0.00000 0.00018 0.00018 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05107 -0.00001 0.00000 -0.00044 -0.00044 1.05064 D9 -1.43561 -0.00001 0.00000 0.00009 0.00009 -1.43552 D10 1.43561 0.00001 0.00000 -0.00009 -0.00009 1.43552 D11 -0.65491 0.00000 0.00000 -0.00052 -0.00052 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05107 0.00001 0.00000 0.00044 0.00044 -1.05064 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65491 0.00000 0.00000 0.00052 0.00052 0.65543 D16 -0.76266 -0.00002 0.00000 -0.00050 -0.00050 -0.76316 D17 -3.10285 0.00001 0.00000 0.00017 0.00017 -3.10268 D18 0.62587 -0.00002 0.00000 -0.00084 -0.00084 0.62503 D19 2.02380 0.00000 0.00000 0.00016 0.00016 2.02396 D20 -0.31639 0.00002 0.00000 0.00082 0.00082 -0.31556 D21 -2.87085 -0.00001 0.00000 -0.00018 -0.00018 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05107 0.00001 0.00000 0.00044 0.00044 -1.05064 D24 1.43561 0.00001 0.00000 -0.00009 -0.00009 1.43552 D25 -1.43561 -0.00001 0.00000 0.00009 0.00009 -1.43552 D26 0.65491 0.00000 0.00000 0.00052 0.00052 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05107 -0.00001 0.00000 -0.00044 -0.00044 1.05064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65491 0.00000 0.00000 -0.00052 -0.00052 -0.65543 D31 0.76266 0.00002 0.00000 0.00050 0.00050 0.76316 D32 -2.02380 0.00000 0.00000 -0.00016 -0.00016 -2.02396 D33 -0.62587 0.00002 0.00000 0.00084 0.00084 -0.62503 D34 2.87085 0.00001 0.00000 0.00018 0.00018 2.87103 D35 3.10285 -0.00001 0.00000 -0.00017 -0.00017 3.10268 D36 0.31639 -0.00002 0.00000 -0.00082 -0.00082 0.31556 D37 -0.76266 -0.00002 0.00000 -0.00050 -0.00050 -0.76316 D38 0.62587 -0.00002 0.00000 -0.00084 -0.00084 0.62503 D39 -3.10285 0.00001 0.00000 0.00017 0.00017 -3.10268 D40 2.02380 0.00000 0.00000 0.00016 0.00016 2.02396 D41 -2.87085 -0.00001 0.00000 -0.00018 -0.00018 -2.87103 D42 -0.31639 0.00002 0.00000 0.00082 0.00082 -0.31556 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.635344D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1463 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1463 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0041 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8541 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.652 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0774 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4834 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1941 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1941 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7544 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0041 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8541 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.652 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0774 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8121 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7544 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0774 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.652 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8541 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0041 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8121 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4834 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1941 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1941 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7544 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0774 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.652 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8541 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0041 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8121 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.6973 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9553 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7802 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1276 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8597 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4877 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2221 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2542 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2542 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5237 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2221 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5237 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.6973 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7802 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8597 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9553 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1276 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4877 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2221 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2542 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2542 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5237 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2221 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5237 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.6973 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9553 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8597 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4877 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7802 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1276 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.6973 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8597 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7802 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9553 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4877 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||bo atTS 321G||0,1|C,1.5107850803,0.1117946468,0.4241371383|C,1.1185270439 ,-0.4709180154,-0.7745749159|C,0.1414111732,0.125678698,-1.5617521128| C,-0.1414111754,-0.1256786992,1.5617521127|C,-1.118527046,0.4709180142 ,0.7745749159|C,-1.5107850824,-0.1117946479,-0.4241371383|H,2.24348408 86,-0.3890017639,1.0325190052|H,1.3201460537,-1.5175272352,-0.92091892 13|H,-1.3201460559,1.5175272341,0.9209189213|H,-1.5505091214,-1.183236 9439,-0.4911690456|H,-2.2434840908,0.3890017628,-1.0325190053|H,1.5505 091193,1.1832369428,0.4911690455|H,-0.170002709,-0.3645314755,-2.46756 04576|H,0.0998834607,1.1979448037,-1.6125528728|H,-0.0998834628,-1.197 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:30:40 2015.