Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99809 0.22506 -0.13505 C -1.8811 -0.44559 0.14926 C -0.55939 0.17854 0.50438 C 0.55939 -0.17854 -0.50438 C 1.8811 0.44559 -0.14926 C 2.99809 -0.22506 0.13505 H -3.92341 -0.28391 -0.39187 H -1.89644 -1.53687 0.11672 H 1.89644 1.53687 -0.11672 H 3.03131 -1.31292 0.1175 H 3.92341 0.28391 0.39187 H -3.03131 1.31292 -0.1175 H -0.24354 -0.16075 1.50163 H -0.66822 1.26953 0.56291 H 0.66822 -1.26953 -0.56291 H 0.24354 0.16075 -1.50163 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54131 -0.1447 -0.53407 C 1.84165 0.5543 -0.24585 C 3.00902 -0.05103 -0.02428 C -3.00902 0.05103 0.02428 C -1.84165 -0.5543 0.24585 C -0.54131 0.1447 0.53407 H 0.15406 0.17784 -1.51152 H 1.79557 1.64455 -0.20847 H -1.79557 -1.64455 0.20847 H -0.70979 1.22741 0.60394 H -0.15406 -0.17784 1.51152 H 0.70979 -1.22741 -0.60394 H 3.91565 0.51022 0.18608 H 3.10412 -1.13509 -0.04922 H -3.10412 1.13509 0.04922 H -3.91565 -0.51022 -0.18608 Iteration 1 RMS(Cart)= 0.14462696 RMS(Int)= 1.09124654 Iteration 2 RMS(Cart)= 0.13076694 RMS(Int)= 1.04922648 Iteration 3 RMS(Cart)= 0.11065051 RMS(Int)= 1.01583634 Iteration 4 RMS(Cart)= 0.09193618 RMS(Int)= 0.99103101 Iteration 5 RMS(Cart)= 0.07289843 RMS(Int)= 0.97194018 Iteration 6 RMS(Cart)= 0.06518219 RMS(Int)= 0.95692070 Iteration 7 RMS(Cart)= 0.05933082 RMS(Int)= 0.94535145 Iteration 8 RMS(Cart)= 0.05456973 RMS(Int)= 0.93620404 Iteration 9 RMS(Cart)= 0.05167094 RMS(Int)= 0.92895572 Iteration 10 RMS(Cart)= 0.04901138 RMS(Int)= 0.92278130 Iteration 11 RMS(Cart)= 0.05565833 RMS(Int)= 0.90210194 Iteration 12 RMS(Cart)= 0.04469653 RMS(Int)= 0.89015667 Iteration 13 RMS(Cart)= 0.04931113 RMS(Int)= 0.86136497 Iteration 14 RMS(Cart)= 0.04500690 RMS(Int)= 0.84344992 Iteration 15 RMS(Cart)= 0.04209958 RMS(Int)= 0.83214083 Iteration 16 RMS(Cart)= 0.03962851 RMS(Int)= 0.82465279 Iteration 17 RMS(Cart)= 0.02454089 RMS(Int)= 0.81955376 Iteration 18 RMS(Cart)= 0.00809504 RMS(Int)= 0.81588158 Iteration 19 RMS(Cart)= 0.00521007 RMS(Int)= 0.81302032 Iteration 20 RMS(Cart)= 0.00389762 RMS(Int)= 0.81073498 Iteration 21 RMS(Cart)= 0.00308523 RMS(Int)= 0.80888902 Iteration 22 RMS(Cart)= 0.00249167 RMS(Int)= 0.80739032 Iteration 23 RMS(Cart)= 0.00202680 RMS(Int)= 0.80617065 Iteration 24 RMS(Cart)= 0.00165297 RMS(Int)= 0.80517688 Iteration 25 RMS(Cart)= 0.00134934 RMS(Int)= 0.80436667 Iteration 26 RMS(Cart)= 0.00110182 RMS(Int)= 0.80370587 Iteration 27 RMS(Cart)= 0.00089976 RMS(Int)= 0.80316680 Iteration 28 RMS(Cart)= 0.00073475 RMS(Int)= 0.80272698 Iteration 29 RMS(Cart)= 0.00059998 RMS(Int)= 0.80236809 Iteration 30 RMS(Cart)= 0.00048990 RMS(Int)= 0.80207520 Iteration 31 RMS(Cart)= 0.00040001 RMS(Int)= 0.80183618 Iteration 32 RMS(Cart)= 0.00032660 RMS(Int)= 0.80164109 Iteration 33 RMS(Cart)= 0.00026665 RMS(Int)= 0.80148186 Iteration 34 RMS(Cart)= 0.00021770 RMS(Int)= 0.80135190 Iteration 35 RMS(Cart)= 0.00017774 RMS(Int)= 0.80124581 Iteration 36 RMS(Cart)= 0.00014511 RMS(Int)= 0.80115922 Iteration 37 RMS(Cart)= 0.00011846 RMS(Int)= 0.80108854 Iteration 38 RMS(Cart)= 0.00009671 RMS(Int)= 0.80103084 Iteration 39 RMS(Cart)= 0.00007895 RMS(Int)= 0.80098374 Iteration 40 RMS(Cart)= 0.00006445 RMS(Int)= 0.80094529 Iteration 41 RMS(Cart)= 0.00005262 RMS(Int)= 0.80091390 Iteration 42 RMS(Cart)= 0.00004296 RMS(Int)= 0.80088828 Iteration 43 RMS(Cart)= 0.00003507 RMS(Int)= 0.80086737 Iteration 44 RMS(Cart)= 0.00002863 RMS(Int)= 0.80085029 Iteration 45 RMS(Cart)= 0.00002337 RMS(Int)= 0.80083636 Iteration 46 RMS(Cart)= 0.00001908 RMS(Int)= 0.80082498 Iteration 47 RMS(Cart)= 0.00001557 RMS(Int)= 0.80081569 Iteration 48 RMS(Cart)= 0.00001271 RMS(Int)= 0.80080811 Iteration 49 RMS(Cart)= 0.00001038 RMS(Int)= 0.80080192 Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80079687 Iteration 51 RMS(Cart)= 0.00000692 RMS(Int)= 0.80079274 Iteration 52 RMS(Cart)= 0.00000565 RMS(Int)= 0.80078937 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80078662 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80078438 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80078255 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80078105 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80077983 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077884 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80077802 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80077736 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077682 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077637 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077601 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80077572 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077548 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077528 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077512 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077499 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077488 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077479 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7282 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 2.7282 -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 2.7282 -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 2.7282 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 -1.1702 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 3.1702 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 3.1702 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 -1.1702 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 112.6721 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2726 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) 124.5335 145.459 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4792 95.9939 109.6059 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4713 116.4778 106.66 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 115.7272 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7904 115.7272 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1581 112.6721 28.1631 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2726 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) 124.5335 108.1899 145.459 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4792 109.6059 95.9939 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4713 106.66 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1581 112.6721 28.1631 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4792 109.6059 95.9939 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5335 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) 109.2726 109.7814 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4713 106.66 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6815 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7904 115.7272 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7904 118.9815 115.7272 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1581 28.1631 112.6721 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4792 95.9939 109.6059 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5335 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) 109.2726 121.8701 109.7814 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4713 116.4778 106.66 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6449 26.2177 118.5282 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7683 -152.9621 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.125 179.5641 -120.8235 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4617 0.3843 59.9729 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1515 -0.714 -3.9022 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2618 -179.8937 176.8943 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.714 22.8099 57.4932 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.4752 -137.7856 -58.4441 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.4752 137.7856 58.4441 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.8108 -19.4045 -64.0627 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.714 -22.8099 -57.4932 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 64.0627 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6449 -118.5282 -26.2177 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.125 120.8235 -179.5641 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1515 3.9022 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7683 60.6754 152.9621 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 -176.8943 179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.714 -57.4932 -22.8099 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.4752 58.4441 137.7856 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.4752 -58.4441 -137.7856 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.8108 64.0627 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) 41.714 57.4932 22.8099 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 -64.0627 -19.4045 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6449 118.5282 26.2177 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7683 -60.6754 -152.9621 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1515 -3.9022 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2618 176.8943 -179.8937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.125 -120.8235 179.5641 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 -118.5282 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1515 0.714 3.9022 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.125 -179.5641 120.8235 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7683 152.9621 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2618 179.8937 -176.8943 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 -1.845396 0.222905 -0.296275 2 6 0 -1.266242 -0.389375 0.875921 3 6 0 -0.380459 0.237701 1.828032 4 6 0 0.380459 -0.237701 -1.828032 5 6 0 1.266242 0.389375 -0.875921 6 6 0 1.845396 -0.222905 0.296275 7 1 0 -2.483682 -0.504314 -0.805208 8 1 0 -1.121641 -1.467689 0.783714 9 1 0 1.121641 1.467689 -0.783714 10 1 0 1.726657 -1.232910 0.697471 11 1 0 2.483682 0.504314 0.805208 12 1 0 -1.726657 1.232910 -0.697471 13 1 0 -0.126911 -0.480510 2.612350 14 1 0 0.030158 1.250654 1.850090 15 1 0 -0.030158 -1.250654 -1.850090 16 1 0 0.126911 0.480510 -2.612350 --------------------------------------------------------------------- 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 2.740961 3.169541 3.764546 0.000000 5 C 3.169541 3.176299 3.169541 1.443728 0.000000 6 C 3.764546 3.169541 2.740961 2.580492 1.443728 7 H 1.093284 2.078838 3.450809 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 3.983276 3.114617 2.807277 3.029992 2.306372 11 H 4.475865 3.855594 3.052958 3.450809 2.078838 12 H 1.093237 2.306372 3.029992 2.807277 3.114617 13 H 3.450809 2.078838 1.093284 4.475865 3.855594 14 H 3.029992 2.306372 1.093237 3.983276 3.114617 15 H 2.807277 3.114617 3.983276 1.093237 2.306372 16 H 3.052958 3.855594 4.475865 1.093284 2.078838 6 7 8 9 10 6 C 0.000000 7 H 4.475865 0.000000 8 H 3.254289 2.303892 0.000000 9 H 2.132675 4.109454 4.013177 0.000000 10 H 1.093237 4.529442 2.859259 3.138979 0.000000 11 H 1.093284 5.318409 4.109454 2.303892 1.898063 12 H 3.983276 1.898063 3.138979 2.859259 4.466711 13 H 3.052958 4.151462 2.303892 4.109454 2.769220 14 H 2.807277 4.055849 3.138979 2.859259 3.220983 15 H 3.029992 2.769220 2.859259 3.138979 3.094637 16 H 3.450809 3.324279 4.109454 2.303892 4.055849 11 12 13 14 15 11 H 0.000000 12 H 4.529442 0.000000 13 H 3.324279 4.055849 0.000000 14 H 2.769220 3.094637 1.898063 0.000000 15 H 4.055849 3.220983 4.529442 4.466711 0.000000 16 H 4.151462 2.769220 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 0.000000 1.370480 -1.290246 2 6 0 -0.642583 1.452345 0.000000 3 6 0 0.000000 1.370480 1.290246 4 6 0 0.000000 -1.370480 -1.290246 5 6 0 0.642583 -1.452345 0.000000 6 6 0 0.000000 -1.370480 1.290246 7 1 0 -0.752198 1.482197 -2.075731 8 1 0 -1.676779 1.102185 0.000000 9 1 0 1.676779 -1.102185 0.000000 10 1 0 -1.051813 -1.219579 1.547318 11 1 0 0.752198 -1.482197 2.075731 12 1 0 1.051813 1.219579 -1.547318 13 1 0 -0.752198 1.482197 2.075731 14 1 0 1.051813 1.219579 1.547318 15 1 0 -1.051813 -1.219579 -1.547318 16 1 0 0.752198 -1.482197 -2.075731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0549217 2.8014871 1.8744111 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 211.4528711681 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) = -231.501048572 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 1.40546 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): = 701.4394 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= -35.2061 YY= -47.8259 ZZ= -36.2595 XY= 0.4029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5578 YY= -8.0621 ZZ= 3.5043 XY= 0.4029 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= -105.0748 YYYY= -584.5566 ZZZZ= -360.4847 XXXY= 38.8208 XXXZ= 0.0000 YYYX= 42.9422 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.6278 XXZZ= -69.3260 YYZZ= -145.5810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.2092 N-N= 2.114528711681D+02 E-N=-9.599792671050D+02 KE= 2.300116049062D+02 Symmetry AG KE= 7.457618627192D+01 Symmetry BG KE= 3.922165734901D+01 Symmetry AU KE= 4.094734028283D+01 Symmetry BU KE= 7.526642100241D+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 0.037345336 -0.048406148 0.016439216 2 6 0.037616508 0.069663177 -0.026425811 3 6 -0.001776153 -0.048801277 -0.040290915 4 6 0.001776153 0.048801277 0.040290915 5 6 -0.037616508 -0.069663177 0.026425811 6 6 -0.037345336 0.048406148 -0.016439216 7 1 0.005294138 0.019703149 -0.007455406 8 1 -0.024460784 0.007386130 0.016816880 9 1 0.024460784 -0.007386130 -0.016816880 10 1 0.010647182 0.011574505 -0.021333758 11 1 -0.005294138 -0.019703149 0.007455406 12 1 -0.010647182 -0.011574505 0.021333758 13 1 0.008721874 0.019737770 -0.002484840 14 1 -0.023649247 -0.011705826 0.002479444 15 1 0.023649247 0.011705826 -0.002479444 16 1 -0.008721874 -0.019737770 0.002484840 ------------------------------------------------------------------- Cartesian Forces: Max 0.069663177 RMS 0.027588269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034877834 RMS 0.012503991 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 D9 D25 1 0.22763 0.22763 0.22334 0.22334 0.22334 D10 D22 D7 D30 D15 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 -0.00969 0.34436 31 A15 0.01539 -0.01539 -0.00821 0.34436 32 A16 -0.07939 0.07939 -0.00087 0.34436 33 A17 0.01052 -0.01052 0.00000 0.34441 34 A18 0.01330 -0.01330 -0.00984 0.34441 35 A19 -0.00662 0.00662 -0.01029 0.34441 36 A20 -0.00901 0.00901 -0.01358 0.34441 37 A21 0.01539 -0.01539 -0.00845 0.34598 38 A22 0.00000 0.00000 0.00000 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=1.700160014D-02 Lambda=-2.72532775D-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)= 0.04850115 RMS(Int)= 0.00097256 Iteration 2 RMS(Cart)= 0.00098218 RMS(Int)= 0.00020978 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00020978 ClnCor: largest displacement from symmetrization is 4.81D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.03488 0.00000 -0.03649 -0.03523 2.69302 R2 7.11396 -0.02879 0.00000 -0.17915 -0.17899 6.93497 R3 2.06601 -0.01273 0.00000 -0.01116 -0.01116 2.05485 R4 2.06592 -0.01968 0.00000 -0.01724 -0.01724 2.04868 R5 2.72825 -0.03488 0.00000 -0.03598 -0.03523 2.69302 R6 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05291 R7 7.11396 -0.02879 0.00000 -0.18792 -0.17899 6.93497 R8 2.06601 -0.01273 0.00000 -0.01113 -0.01116 2.05485 R9 2.06592 -0.01968 0.00000 -0.01722 -0.01724 2.04868 R10 2.72825 -0.03488 0.00000 -0.03598 -0.03523 2.69302 R11 2.06592 -0.01968 0.00000 -0.01722 -0.01724 2.04868 R12 2.06601 -0.01273 0.00000 -0.01113 -0.01116 2.05485 R13 2.72825 -0.03488 0.00000 -0.03649 -0.03523 2.69302 R14 2.06333 -0.01195 0.00000 -0.01042 -0.01042 2.05291 R15 2.06592 -0.01968 0.00000 -0.01724 -0.01724 2.04868 R16 2.06601 -0.01273 0.00000 -0.01116 -0.01116 2.05485 A1 0.96269 0.00178 0.00000 -0.01347 -0.01363 0.94906 A2 1.90717 0.01238 0.00000 0.04258 0.04276 1.94993 A3 2.27339 -0.00905 0.00000 -0.03441 -0.03482 2.23857 A4 2.17352 0.00576 0.00000 0.01349 0.01365 2.18717 A5 1.63152 -0.00152 0.00000 0.01215 0.01241 1.64393 A6 2.10262 -0.00329 0.00000 -0.00802 -0.00840 2.09422 A7 2.21101 0.01257 0.00000 0.00023 0.00047 2.21148 A8 1.98602 -0.00335 0.00000 0.00896 0.00876 1.99478 A9 1.98602 -0.00335 0.00000 0.00914 0.00876 1.99478 A10 0.96269 0.00178 0.00000 -0.01241 -0.01363 0.94906 A11 1.90717 0.01238 0.00000 0.04270 0.04276 1.94993 A12 2.27339 -0.00905 0.00000 -0.03432 -0.03482 2.23857 A13 2.17352 0.00576 0.00000 0.01332 0.01365 2.18717 A14 1.63152 -0.00152 0.00000 0.01201 0.01241 1.64393 A15 2.10262 -0.00329 0.00000 -0.00822 -0.00840 2.09422 A16 0.96269 0.00178 0.00000 -0.01241 -0.01363 0.94906 A17 1.63152 -0.00152 0.00000 0.01201 0.01241 1.64393 A18 2.17352 0.00576 0.00000 0.01332 0.01365 2.18717 A19 2.27339 -0.00905 0.00000 -0.03432 -0.03482 2.23857 A20 1.90717 0.01238 0.00000 0.04270 0.04276 1.94993 A21 2.10262 -0.00329 0.00000 -0.00822 -0.00840 2.09422 A22 2.21101 0.01257 0.00000 0.00023 0.00047 2.21148 A23 1.98602 -0.00335 0.00000 0.00914 0.00876 1.99478 A24 1.98602 -0.00335 0.00000 0.00896 0.00876 1.99478 A25 0.96269 0.00178 0.00000 -0.01347 -0.01363 0.94906 A26 1.63152 -0.00152 0.00000 0.01215 0.01241 1.64393 A27 2.17352 0.00576 0.00000 0.01349 0.01365 2.18717 A28 2.27339 -0.00905 0.00000 -0.03441 -0.03482 2.23857 A29 1.90717 0.01238 0.00000 0.04258 0.04276 1.94993 A30 2.10262 -0.00329 0.00000 -0.00802 -0.00840 2.09422 D1 1.07591 0.00667 0.00000 -0.00266 -0.00137 1.07453 D2 -1.56675 -0.00542 0.00000 -0.04820 -0.04823 -1.61498 D3 -3.12632 0.00625 0.00000 -0.01201 -0.01082 -3.13714 D4 0.51420 -0.00584 0.00000 -0.05754 -0.05768 0.45653 D5 0.02010 -0.00454 0.00000 -0.05052 -0.04892 -0.02883 D6 -2.62256 -0.01663 0.00000 -0.09606 -0.09578 -2.71834 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72805 0.01240 0.00000 0.05077 0.05135 0.77940 D9 -1.56164 0.01452 0.00000 0.04096 0.04123 -1.52041 D10 1.56164 -0.01452 0.00000 -0.04096 -0.04123 1.52041 D11 -0.85191 -0.00212 0.00000 0.00981 0.01012 -0.84179 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72805 -0.01240 0.00000 -0.05077 -0.05135 -0.77940 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85191 0.00212 0.00000 -0.00981 -0.01012 0.84179 D16 -1.07591 -0.00667 0.00000 0.00174 0.00137 -1.07453 D17 3.12632 -0.00625 0.00000 0.01136 0.01082 3.13714 D18 -0.02010 0.00454 0.00000 0.05067 0.04892 0.02883 D19 1.56675 0.00542 0.00000 0.04723 0.04823 1.61498 D20 -0.51420 0.00584 0.00000 0.05685 0.05768 -0.45653 D21 2.62256 0.01663 0.00000 0.09616 0.09578 2.71834 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.72805 -0.01240 0.00000 -0.05124 -0.05135 -0.77940 D24 1.56164 -0.01452 0.00000 -0.04197 -0.04123 1.52041 D25 -1.56164 0.01452 0.00000 0.04197 0.04123 -1.52041 D26 0.85191 0.00212 0.00000 -0.00927 -0.01012 0.84179 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.72805 0.01240 0.00000 0.05124 0.05135 0.77940 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85191 -0.00212 0.00000 0.00927 0.01012 -0.84179 D31 1.07591 0.00667 0.00000 -0.00174 -0.00137 1.07453 D32 -1.56675 -0.00542 0.00000 -0.04723 -0.04823 -1.61498 D33 0.02010 -0.00454 0.00000 -0.05067 -0.04892 -0.02883 D34 -2.62256 -0.01663 0.00000 -0.09616 -0.09578 -2.71834 D35 -3.12632 0.00625 0.00000 -0.01136 -0.01082 -3.13714 D36 0.51420 -0.00584 0.00000 -0.05685 -0.05768 0.45653 D37 -1.07591 -0.00667 0.00000 0.00266 0.00137 -1.07453 D38 -0.02010 0.00454 0.00000 0.05052 0.04892 0.02883 D39 3.12632 -0.00625 0.00000 0.01201 0.01082 3.13714 D40 1.56675 0.00542 0.00000 0.04820 0.04823 1.61498 D41 2.62256 0.01663 0.00000 0.09606 0.09578 2.71834 D42 -0.51420 0.00584 0.00000 0.05754 0.05768 -0.45653 Item Value Threshold Converged? Maximum Force 0.034878 0.000450 NO RMS Force 0.012504 0.000300 NO Maximum Displacement 0.129315 0.001800 NO RMS Displacement 0.047816 0.001200 NO Predicted change in Energy=-3.180142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795291 0.217449 -0.310735 2 6 0 -1.220134 -0.387850 0.844114 3 6 0 -0.349099 0.232056 1.786390 4 6 0 0.349099 -0.232056 -1.786390 5 6 0 1.220134 0.387850 -0.844114 6 6 0 1.795291 -0.217449 0.310735 7 1 0 -2.427448 -0.478346 -0.857217 8 1 0 -1.109093 -1.466302 0.775051 9 1 0 1.109093 1.466302 -0.775051 10 1 0 1.692938 -1.240754 0.653777 11 1 0 2.427448 0.478346 0.857217 12 1 0 -1.692938 1.240754 -0.653777 13 1 0 -0.058480 -0.454420 2.578027 14 1 0 0.001252 1.257866 1.802972 15 1 0 -0.001252 -1.257866 -1.802972 16 1 0 0.058480 0.454420 -2.578027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425086 0.000000 3 C 2.547474 1.425086 0.000000 4 C 2.641594 3.066972 3.669828 0.000000 5 C 3.066972 3.067039 3.066972 1.425086 0.000000 6 C 3.669828 3.066972 2.641594 2.547474 1.425086 7 H 1.087380 2.088139 3.436985 2.938236 3.749042 8 H 2.117739 1.086351 2.117739 3.195413 3.388934 9 H 3.195413 3.388934 3.195413 2.117739 1.086351 10 H 3.901844 3.041326 2.760779 2.962734 2.262647 11 H 4.389043 3.749042 2.938236 3.436985 2.088139 12 H 1.084115 2.262647 2.962734 2.760779 3.041326 13 H 3.436985 2.088139 1.087380 4.389043 3.749042 14 H 2.962734 2.262647 1.084115 3.901844 3.041326 15 H 2.760779 3.041326 3.901844 1.084115 2.262647 16 H 2.938236 3.749042 4.389043 1.087380 2.088139 6 7 8 9 10 6 C 0.000000 7 H 4.389043 0.000000 8 H 3.195413 2.319141 0.000000 9 H 2.117739 4.036772 3.990405 0.000000 10 H 1.084115 4.454430 2.813709 3.116180 0.000000 11 H 1.087380 5.236846 4.036772 2.319141 1.880478 12 H 3.901844 1.880478 3.116180 2.813709 4.396788 13 H 2.938236 4.172946 2.319141 4.036772 2.718184 14 H 2.760779 3.998702 3.116180 2.813709 3.228862 15 H 2.962734 2.718184 2.813709 3.116180 2.984324 16 H 3.436985 3.164028 4.036772 2.319141 3.998702 11 12 13 14 15 11 H 0.000000 12 H 4.454430 0.000000 13 H 3.164028 3.998702 0.000000 14 H 2.718184 2.984324 1.880478 0.000000 15 H 3.998702 3.228862 4.454430 4.396788 0.000000 16 H 4.172946 2.718184 5.236846 4.454430 1.880478 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 1.320797 -1.273737 2 6 0 -0.634670 1.396022 0.000000 3 6 0 0.000000 1.320797 1.273737 4 6 0 0.000000 -1.320797 -1.273737 5 6 0 0.634670 -1.396022 0.000000 6 6 0 0.000000 -1.320797 1.273737 7 1 0 -0.716831 1.410292 -2.086473 8 1 0 -1.675184 1.083786 0.000000 9 1 0 1.675184 -1.083786 0.000000 10 1 0 -1.057109 -1.220209 1.492162 11 1 0 0.716831 -1.410292 2.086473 12 1 0 1.057109 1.220209 -1.492162 13 1 0 -0.716831 1.410292 2.086473 14 1 0 1.057109 1.220209 1.492162 15 1 0 -1.057109 -1.220209 -1.492162 16 1 0 0.716831 -1.410292 -2.086473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1450612 2.9940028 1.9766377 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 215.3109504899 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= 7.76D-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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001664 Ang= -0.19 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) = -231.533518753 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0054 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 0.036349444 -0.041396709 0.010649236 2 6 0.027458222 0.054990201 -0.019318388 3 6 0.003235990 -0.041731156 -0.037368633 4 6 -0.003235990 0.041731156 0.037368633 5 6 -0.027458222 -0.054990201 0.019318388 6 6 -0.036349444 0.041396709 -0.010649236 7 1 0.003318049 0.015819512 -0.005300011 8 1 -0.021175897 0.004748206 0.014569973 9 1 0.021175897 -0.004748206 -0.014569973 10 1 0.009890896 0.006862721 -0.016401008 11 1 -0.003318049 -0.015819512 0.005300011 12 1 -0.009890896 -0.006862721 0.016401008 13 1 0.006030178 0.015846905 -0.001367149 14 1 -0.018800582 -0.006952709 0.003481058 15 1 0.018800582 0.006952709 -0.003481058 16 1 -0.006030178 -0.015846905 0.001367149 ------------------------------------------------------------------- Cartesian Forces: Max 0.054990201 RMS 0.022856098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026035621 RMS 0.009741549 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 0.00493 0.00949 0.01624 0.01684 Eigenvalues --- 0.01713 0.02118 0.02255 0.02275 0.02295 Eigenvalues --- 0.02872 0.02888 0.03098 0.03533 0.06175 Eigenvalues --- 0.06616 0.10198 0.10245 0.10415 0.11352 Eigenvalues --- 0.11904 0.12612 0.13569 0.13717 0.14779 Eigenvalues --- 0.14799 0.17647 0.21668 0.34409 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34522 0.34598 0.34627 0.35680 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 D24 D10 D9 1 0.22807 0.22807 0.22271 0.22271 0.22271 D25 D30 D11 D15 D26 1 0.22271 0.21922 0.21922 0.21922 0.21922 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03737 -0.03737 0.00000 0.01684 2 R2 -0.65839 0.65839 -0.01865 0.00493 3 R3 0.00178 -0.00178 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01624 5 R5 -0.03737 0.03737 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01248 0.01713 7 R7 0.65839 -0.65839 0.00149 0.02118 8 R8 -0.00178 0.00178 0.00000 0.02255 9 R9 -0.00131 0.00131 0.00000 0.02275 10 R10 -0.03737 0.03737 0.00000 0.02295 11 R11 -0.00131 0.00131 0.00000 0.02872 12 R12 -0.00178 0.00178 -0.00126 0.02888 13 R13 0.03737 -0.03737 0.00000 0.03098 14 R14 0.00000 0.00000 0.00000 0.03533 15 R15 0.00131 -0.00131 0.02103 0.06175 16 R16 0.00178 -0.00178 0.00000 0.06616 17 A1 0.07904 -0.07904 0.00000 0.10198 18 A2 0.00936 -0.00936 0.01146 0.10245 19 A3 0.00450 -0.00450 0.00000 0.10415 20 A4 -0.01573 0.01573 0.00000 0.11352 21 A5 -0.00699 0.00699 0.00000 0.11904 22 A6 -0.01555 0.01555 0.00000 0.12612 23 A7 0.00000 0.00000 -0.00458 0.13569 24 A8 0.01138 -0.01138 0.00000 0.13717 25 A9 -0.01138 0.01138 0.00000 0.14779 26 A10 -0.07904 0.07904 0.00000 0.14799 27 A11 -0.00936 0.00936 0.00000 0.17647 28 A12 -0.00450 0.00450 0.00607 0.21668 29 A13 0.01573 -0.01573 -0.00886 0.34409 30 A14 0.00699 -0.00699 0.00000 0.34435 31 A15 0.01555 -0.01555 0.00000 0.34436 32 A16 -0.07904 0.07904 0.00000 0.34436 33 A17 0.00699 -0.00699 0.00000 0.34441 34 A18 0.01573 -0.01573 0.00000 0.34441 35 A19 -0.00450 0.00450 0.00000 0.34441 36 A20 -0.00936 0.00936 -0.01014 0.34522 37 A21 0.01555 -0.01555 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00994 0.34627 39 A23 -0.01138 0.01138 -0.02586 0.35680 40 A24 0.01138 -0.01138 0.00000 0.37312 41 A25 0.07904 -0.07904 0.00000 0.39079 42 A26 -0.00699 0.00699 0.00000 0.39079 43 A27 -0.01573 0.01573 0.000001000.00000 44 A28 0.00450 -0.00450 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01555 0.01555 0.000001000.00000 47 D1 0.07074 -0.07074 0.000001000.00000 48 D2 0.07324 -0.07324 0.000001000.00000 49 D3 0.05067 -0.05067 0.000001000.00000 50 D4 0.05316 -0.05316 0.000001000.00000 51 D5 -0.01003 0.01003 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 0.07705 -0.07705 0.000001000.00000 56 D10 -0.07705 0.07705 0.000001000.00000 57 D11 -0.04078 0.04078 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 0.04078 -0.04078 0.000001000.00000 62 D16 0.07074 -0.07074 0.000001000.00000 63 D17 0.05067 -0.05067 0.000001000.00000 64 D18 -0.01003 0.01003 0.000001000.00000 65 D19 0.07324 -0.07324 0.000001000.00000 66 D20 0.05316 -0.05316 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 0.07705 -0.07705 0.000001000.00000 71 D25 -0.07705 0.07705 0.000001000.00000 72 D26 -0.04078 0.04078 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 0.04078 -0.04078 0.000001000.00000 77 D31 -0.07074 0.07074 0.000001000.00000 78 D32 -0.07324 0.07324 0.000001000.00000 79 D33 0.01003 -0.01003 0.000001000.00000 80 D34 0.00754 -0.00754 0.000001000.00000 81 D35 -0.05067 0.05067 0.000001000.00000 82 D36 -0.05316 0.05316 0.000001000.00000 83 D37 -0.07074 0.07074 0.000001000.00000 84 D38 0.01003 -0.01003 0.000001000.00000 85 D39 -0.05067 0.05067 0.000001000.00000 86 D40 -0.07324 0.07324 0.000001000.00000 87 D41 0.00754 -0.00754 0.000001000.00000 88 D42 -0.05316 0.05316 0.000001000.00000 RFO step: Lambda0=1.683730689D-02 Lambda=-2.45653201D-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)= 0.04476331 RMS(Int)= 0.00075108 Iteration 2 RMS(Cart)= 0.00070587 RMS(Int)= 0.00025855 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025855 ClnCor: largest displacement from symmetrization is 3.07D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69302 -0.02591 0.00000 -0.02658 -0.02593 2.66709 R2 6.93497 -0.02604 0.00000 -0.19059 -0.19034 6.74463 R3 2.05485 -0.00939 0.00000 -0.00806 -0.00806 2.04679 R4 2.04868 -0.01260 0.00000 -0.00623 -0.00623 2.04245 R5 2.69302 -0.02591 0.00000 -0.02626 -0.02593 2.66709 R6 2.05291 -0.00780 0.00000 -0.00425 -0.00425 2.04866 R7 6.93497 -0.02604 0.00000 -0.19627 -0.19034 6.74463 R8 2.05485 -0.00939 0.00000 -0.00805 -0.00806 2.04679 R9 2.04868 -0.01260 0.00000 -0.00622 -0.00623 2.04245 R10 2.69302 -0.02591 0.00000 -0.02626 -0.02593 2.66709 R11 2.04868 -0.01260 0.00000 -0.00622 -0.00623 2.04245 R12 2.05485 -0.00939 0.00000 -0.00805 -0.00806 2.04679 R13 2.69302 -0.02591 0.00000 -0.02658 -0.02593 2.66709 R14 2.05291 -0.00780 0.00000 -0.00425 -0.00425 2.04866 R15 2.04868 -0.01260 0.00000 -0.00623 -0.00623 2.04245 R16 2.05485 -0.00939 0.00000 -0.00806 -0.00806 2.04679 A1 0.94906 0.00141 0.00000 -0.00972 -0.01004 0.93902 A2 1.94993 0.01008 0.00000 0.03306 0.03309 1.98302 A3 2.23857 -0.00733 0.00000 -0.02717 -0.02767 2.21090 A4 2.18717 0.00558 0.00000 0.02544 0.02541 2.21258 A5 1.64393 -0.00084 0.00000 0.01246 0.01255 1.65648 A6 2.09422 -0.00303 0.00000 -0.00738 -0.00809 2.08613 A7 2.21148 0.00897 0.00000 -0.00242 -0.00235 2.20913 A8 1.99478 -0.00249 0.00000 0.00520 0.00525 2.00003 A9 1.99478 -0.00249 0.00000 0.00529 0.00525 2.00003 A10 0.94906 0.00141 0.00000 -0.00904 -0.01004 0.93902 A11 1.94993 0.01008 0.00000 0.03314 0.03309 1.98302 A12 2.23857 -0.00733 0.00000 -0.02714 -0.02767 2.21090 A13 2.18717 0.00558 0.00000 0.02530 0.02541 2.21258 A14 1.64393 -0.00084 0.00000 0.01240 0.01255 1.65648 A15 2.09422 -0.00303 0.00000 -0.00752 -0.00809 2.08613 A16 0.94906 0.00141 0.00000 -0.00904 -0.01004 0.93902 A17 1.64393 -0.00084 0.00000 0.01240 0.01255 1.65648 A18 2.18717 0.00558 0.00000 0.02530 0.02541 2.21258 A19 2.23857 -0.00733 0.00000 -0.02714 -0.02767 2.21090 A20 1.94993 0.01008 0.00000 0.03314 0.03309 1.98302 A21 2.09422 -0.00303 0.00000 -0.00752 -0.00809 2.08613 A22 2.21148 0.00897 0.00000 -0.00242 -0.00235 2.20913 A23 1.99478 -0.00249 0.00000 0.00529 0.00525 2.00003 A24 1.99478 -0.00249 0.00000 0.00520 0.00525 2.00003 A25 0.94906 0.00141 0.00000 -0.00972 -0.01004 0.93902 A26 1.64393 -0.00084 0.00000 0.01246 0.01255 1.65648 A27 2.18717 0.00558 0.00000 0.02544 0.02541 2.21258 A28 2.23857 -0.00733 0.00000 -0.02717 -0.02767 2.21090 A29 1.94993 0.01008 0.00000 0.03306 0.03309 1.98302 A30 2.09422 -0.00303 0.00000 -0.00738 -0.00809 2.08613 D1 1.07453 0.00399 0.00000 -0.02021 -0.01954 1.05500 D2 -1.61498 -0.00536 0.00000 -0.04280 -0.04290 -1.65788 D3 -3.13714 0.00491 0.00000 -0.00928 -0.00860 3.13745 D4 0.45653 -0.00444 0.00000 -0.03187 -0.03196 0.42457 D5 -0.02883 -0.00510 0.00000 -0.06254 -0.06148 -0.09030 D6 -2.71834 -0.01445 0.00000 -0.08513 -0.08484 -2.80318 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.77940 0.01018 0.00000 0.04319 0.04363 0.82303 D9 -1.52041 0.01129 0.00000 0.02248 0.02255 -1.49785 D10 1.52041 -0.01129 0.00000 -0.02248 -0.02255 1.49785 D11 -0.84179 -0.00110 0.00000 0.02071 0.02108 -0.82071 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.77940 -0.01018 0.00000 -0.04319 -0.04363 -0.82303 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.84179 0.00110 0.00000 -0.02071 -0.02108 0.82071 D16 -1.07453 -0.00399 0.00000 0.01960 0.01954 -1.05500 D17 3.13714 -0.00491 0.00000 0.00884 0.00860 -3.13745 D18 0.02883 0.00510 0.00000 0.06263 0.06148 0.09030 D19 1.61498 0.00536 0.00000 0.04217 0.04290 1.65788 D20 -0.45653 0.00444 0.00000 0.03141 0.03196 -0.42457 D21 2.71834 0.01445 0.00000 0.08520 0.08484 2.80318 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.77940 -0.01018 0.00000 -0.04350 -0.04363 -0.82303 D24 1.52041 -0.01129 0.00000 -0.02315 -0.02255 1.49785 D25 -1.52041 0.01129 0.00000 0.02315 0.02255 -1.49785 D26 0.84179 0.00110 0.00000 -0.02035 -0.02108 0.82071 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77940 0.01018 0.00000 0.04350 0.04363 0.82303 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.84179 -0.00110 0.00000 0.02035 0.02108 -0.82071 D31 1.07453 0.00399 0.00000 -0.01960 -0.01954 1.05500 D32 -1.61498 -0.00536 0.00000 -0.04217 -0.04290 -1.65788 D33 -0.02883 -0.00510 0.00000 -0.06263 -0.06148 -0.09030 D34 -2.71834 -0.01445 0.00000 -0.08520 -0.08484 -2.80318 D35 -3.13714 0.00491 0.00000 -0.00884 -0.00860 3.13745 D36 0.45653 -0.00444 0.00000 -0.03141 -0.03196 0.42457 D37 -1.07453 -0.00399 0.00000 0.02021 0.01954 -1.05500 D38 0.02883 0.00510 0.00000 0.06254 0.06148 0.09030 D39 3.13714 -0.00491 0.00000 0.00928 0.00860 -3.13745 D40 1.61498 0.00536 0.00000 0.04280 0.04290 1.65788 D41 2.71834 0.01445 0.00000 0.08513 0.08484 2.80318 D42 -0.45653 0.00444 0.00000 0.03187 0.03196 -0.42457 Item Value Threshold Converged? Maximum Force 0.026036 0.000450 NO RMS Force 0.009742 0.000300 NO Maximum Displacement 0.113030 0.001800 NO RMS Displacement 0.044420 0.001200 NO Predicted change in Energy=-2.430181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740836 0.208839 -0.332423 2 6 0 -1.177265 -0.390116 0.814567 3 6 0 -0.309416 0.223297 1.743281 4 6 0 0.309416 -0.223297 -1.743281 5 6 0 1.177265 0.390116 -0.814567 6 6 0 1.740836 -0.208839 0.332423 7 1 0 -2.376694 -0.457752 -0.902053 8 1 0 -1.095229 -1.469997 0.765516 9 1 0 1.095229 1.469997 -0.765516 10 1 0 1.654935 -1.244917 0.627941 11 1 0 2.376694 0.457752 0.902053 12 1 0 -1.654935 1.244917 -0.627941 13 1 0 0.001333 -0.433734 2.546327 14 1 0 -0.009415 1.261537 1.758230 15 1 0 0.009415 -1.261537 -1.758230 16 1 0 -0.001333 0.433734 -2.546327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411363 0.000000 3 C 2.521452 1.411363 0.000000 4 C 2.526023 2.963214 3.569106 0.000000 5 C 2.963214 2.967601 2.963214 1.411363 0.000000 6 C 3.569106 2.963214 2.526023 2.521452 1.411363 7 H 1.083115 2.095230 3.425676 2.824503 3.654745 8 H 2.107314 1.084103 2.107314 3.133903 3.334803 9 H 3.133903 3.334803 3.133903 2.107314 1.084103 10 H 3.816669 2.964266 2.694125 2.911498 2.232113 11 H 4.305803 3.654745 2.824503 3.425676 2.095230 12 H 1.080817 2.232113 2.911498 2.694125 2.964266 13 H 3.425676 2.095230 1.083115 4.305803 3.654745 14 H 2.911498 2.232113 1.080817 3.816669 2.964266 15 H 2.694125 2.964266 3.816669 1.080817 2.232113 16 H 2.824503 3.654745 4.305803 1.083115 2.095230 6 7 8 9 10 6 C 0.000000 7 H 4.305803 0.000000 8 H 3.133903 2.334005 0.000000 9 H 2.107314 3.973551 3.973125 0.000000 10 H 1.080817 4.383439 2.762786 3.102539 0.000000 11 H 1.083115 5.166008 3.973551 2.334005 1.869533 12 H 3.816669 1.869533 3.102539 2.762786 4.328018 13 H 2.824503 4.188904 2.334005 3.973551 2.659441 14 H 2.694125 3.954373 3.102539 2.762786 3.214020 15 H 2.911498 2.659441 2.762786 3.102539 2.898590 16 H 3.425676 3.023363 3.973551 2.334005 3.954373 11 12 13 14 15 11 H 0.000000 12 H 4.383439 0.000000 13 H 3.023363 3.954373 0.000000 14 H 2.659441 2.898590 1.869533 0.000000 15 H 3.954373 3.214020 4.383439 4.328018 0.000000 16 H 4.188904 2.659441 5.166008 4.383439 1.869533 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 1.263012 -1.260726 2 6 0 -0.629284 1.343751 0.000000 3 6 0 0.000000 1.263012 1.260726 4 6 0 0.000000 -1.263012 -1.260726 5 6 0 0.629284 -1.343751 0.000000 6 6 0 0.000000 -1.263012 1.260726 7 1 0 -0.686293 1.346916 -2.094452 8 1 0 -1.676945 1.065029 0.000000 9 1 0 1.676945 -1.065029 0.000000 10 1 0 -1.062684 -1.205480 1.449295 11 1 0 0.686293 -1.346916 2.094452 12 1 0 1.062684 1.205480 -1.449295 13 1 0 -0.686293 1.346916 2.094452 14 1 0 1.062684 1.205480 1.449295 15 1 0 -1.062684 -1.205480 -1.449295 16 1 0 0.686293 -1.346916 -2.094452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2187075 3.2192393 2.0876423 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 219.0949712738 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001546 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) = -231.557484304 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 0.034169007 -0.033110821 0.005800650 2 6 0.018878350 0.041213134 -0.013305692 3 6 0.006938889 -0.033385847 -0.033685786 4 6 -0.006938889 0.033385847 0.033685786 5 6 -0.018878350 -0.041213134 0.013305692 6 6 -0.034169007 0.033110821 -0.005800650 7 1 0.001935713 0.012655578 -0.003989239 8 1 -0.018542022 0.003800359 0.012760236 9 1 0.018542022 -0.003800359 -0.012760236 10 1 0.009452104 0.005309386 -0.013386265 11 1 -0.001935713 -0.012655578 0.003989239 12 1 -0.009452104 -0.005309386 0.013386265 13 1 0.004334289 0.012679804 -0.000511060 14 1 -0.015836922 -0.005373873 0.004127630 15 1 0.015836922 0.005373873 -0.004127630 16 1 -0.004334289 -0.012679804 0.000511060 ------------------------------------------------------------------- Cartesian Forces: Max 0.041213134 RMS 0.018597845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021984664 RMS 0.007709397 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 0.00693 0.00937 0.01568 0.01618 Eigenvalues --- 0.01657 0.02188 0.02236 0.02254 0.02256 Eigenvalues --- 0.02781 0.02819 0.03047 0.03493 0.06451 Eigenvalues --- 0.06619 0.10061 0.10106 0.10296 0.11403 Eigenvalues --- 0.11853 0.12579 0.13534 0.13701 0.14873 Eigenvalues --- 0.14889 0.17647 0.21636 0.34422 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 0.34627 0.35585 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: D12 D27 D24 D10 D9 1 0.22901 0.22901 0.22216 0.22216 0.22216 D25 D15 D26 D30 D11 1 0.22216 0.21955 0.21955 0.21955 0.21955 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03654 -0.03654 0.00000 0.01657 2 R2 -0.65781 0.65781 -0.01712 0.00693 3 R3 0.00178 -0.00178 0.00000 0.00937 4 R4 0.00131 -0.00131 0.00787 0.01568 5 R5 -0.03654 0.03654 0.00000 0.01618 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65781 -0.65781 -0.00306 0.02188 8 R8 -0.00178 0.00178 0.00000 0.02236 9 R9 -0.00131 0.00131 0.00000 0.02254 10 R10 -0.03654 0.03654 0.00000 0.02256 11 R11 -0.00131 0.00131 0.00000 0.02781 12 R12 -0.00178 0.00178 -0.00129 0.02819 13 R13 0.03654 -0.03654 0.00000 0.03047 14 R14 0.00000 0.00000 0.00000 0.03493 15 R15 0.00131 -0.00131 0.00000 0.06451 16 R16 0.00178 -0.00178 -0.01799 0.06619 17 A1 0.07804 -0.07804 0.00814 0.10061 18 A2 0.00887 -0.00887 0.00000 0.10106 19 A3 0.00233 -0.00233 0.00000 0.10296 20 A4 -0.01695 0.01695 0.00000 0.11403 21 A5 -0.00395 0.00395 0.00000 0.11853 22 A6 -0.01559 0.01559 0.00000 0.12579 23 A7 0.00000 0.00000 -0.00328 0.13534 24 A8 0.01024 -0.01024 0.00000 0.13701 25 A9 -0.01024 0.01024 0.00000 0.14873 26 A10 -0.07804 0.07804 0.00000 0.14889 27 A11 -0.00887 0.00887 0.00000 0.17647 28 A12 -0.00233 0.00233 0.00394 0.21636 29 A13 0.01695 -0.01695 -0.00558 0.34422 30 A14 0.00395 -0.00395 0.00000 0.34435 31 A15 0.01559 -0.01559 0.00000 0.34436 32 A16 -0.07804 0.07804 0.00000 0.34436 33 A17 0.00395 -0.00395 0.00000 0.34441 34 A18 0.01695 -0.01695 0.00000 0.34441 35 A19 -0.00233 0.00233 0.00000 0.34441 36 A20 -0.00887 0.00887 -0.00764 0.34519 37 A21 0.01559 -0.01559 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00696 0.34627 39 A23 -0.01024 0.01024 -0.01969 0.35585 40 A24 0.01024 -0.01024 0.00000 0.37235 41 A25 0.07804 -0.07804 0.00000 0.39079 42 A26 -0.00395 0.00395 0.00000 0.39079 43 A27 -0.01695 0.01695 0.000001000.00000 44 A28 0.00233 -0.00233 0.000001000.00000 45 A29 0.00887 -0.00887 0.000001000.00000 46 A30 -0.01559 0.01559 0.000001000.00000 47 D1 0.07129 -0.07129 0.000001000.00000 48 D2 0.07343 -0.07343 0.000001000.00000 49 D3 0.05203 -0.05203 0.000001000.00000 50 D4 0.05417 -0.05417 0.000001000.00000 51 D5 -0.00907 0.00907 0.000001000.00000 52 D6 -0.00692 0.00692 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03703 -0.03703 0.000001000.00000 55 D9 0.07841 -0.07841 0.000001000.00000 56 D10 -0.07841 0.07841 0.000001000.00000 57 D11 -0.04138 0.04138 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03703 0.03703 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04138 -0.04138 0.000001000.00000 62 D16 0.07129 -0.07129 0.000001000.00000 63 D17 0.05203 -0.05203 0.000001000.00000 64 D18 -0.00907 0.00907 0.000001000.00000 65 D19 0.07343 -0.07343 0.000001000.00000 66 D20 0.05417 -0.05417 0.000001000.00000 67 D21 -0.00692 0.00692 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03703 -0.03703 0.000001000.00000 70 D24 0.07841 -0.07841 0.000001000.00000 71 D25 -0.07841 0.07841 0.000001000.00000 72 D26 -0.04138 0.04138 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03703 0.03703 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04138 -0.04138 0.000001000.00000 77 D31 -0.07129 0.07129 0.000001000.00000 78 D32 -0.07343 0.07343 0.000001000.00000 79 D33 0.00907 -0.00907 0.000001000.00000 80 D34 0.00692 -0.00692 0.000001000.00000 81 D35 -0.05203 0.05203 0.000001000.00000 82 D36 -0.05417 0.05417 0.000001000.00000 83 D37 -0.07129 0.07129 0.000001000.00000 84 D38 0.00907 -0.00907 0.000001000.00000 85 D39 -0.05203 0.05203 0.000001000.00000 86 D40 -0.07343 0.07343 0.000001000.00000 87 D41 0.00692 -0.00692 0.000001000.00000 88 D42 -0.05417 0.05417 0.000001000.00000 RFO step: Lambda0=1.656862864D-02 Lambda=-1.91663446D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.04034180 RMS(Int)= 0.00103845 Iteration 2 RMS(Cart)= 0.00095334 RMS(Int)= 0.00042917 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00042917 ClnCor: largest displacement from symmetrization is 3.14D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66709 -0.01899 0.00000 -0.02107 -0.02039 2.64670 R2 6.74463 -0.02198 0.00000 -0.18770 -0.18745 6.55718 R3 2.04679 -0.00683 0.00000 -0.00649 -0.00649 2.04030 R4 2.04245 -0.00950 0.00000 -0.00522 -0.00522 2.03723 R5 2.66709 -0.01899 0.00000 -0.02075 -0.02039 2.64670 R6 2.04866 -0.00577 0.00000 -0.00319 -0.00319 2.04547 R7 6.74463 -0.02198 0.00000 -0.19354 -0.18745 6.55718 R8 2.04679 -0.00683 0.00000 -0.00647 -0.00649 2.04030 R9 2.04245 -0.00950 0.00000 -0.00520 -0.00522 2.03723 R10 2.66709 -0.01899 0.00000 -0.02075 -0.02039 2.64670 R11 2.04245 -0.00950 0.00000 -0.00520 -0.00522 2.03723 R12 2.04679 -0.00683 0.00000 -0.00647 -0.00649 2.04030 R13 2.66709 -0.01899 0.00000 -0.02107 -0.02039 2.64670 R14 2.04866 -0.00577 0.00000 -0.00319 -0.00319 2.04547 R15 2.04245 -0.00950 0.00000 -0.00522 -0.00522 2.03723 R16 2.04679 -0.00683 0.00000 -0.00649 -0.00649 2.04030 A1 0.93902 0.00159 0.00000 -0.00080 -0.00108 0.93794 A2 1.98302 0.00801 0.00000 0.03129 0.03088 2.01390 A3 2.21090 -0.00592 0.00000 -0.02691 -0.02787 2.18304 A4 2.21258 0.00539 0.00000 0.03884 0.03850 2.25109 A5 1.65648 -0.00072 0.00000 0.01274 0.01280 1.66928 A6 2.08613 -0.00278 0.00000 -0.01027 -0.01161 2.07452 A7 2.20913 0.00560 0.00000 -0.00665 -0.00651 2.20262 A8 2.00003 -0.00142 0.00000 0.00559 0.00567 2.00570 A9 2.00003 -0.00142 0.00000 0.00568 0.00567 2.00570 A10 0.93902 0.00159 0.00000 -0.00011 -0.00108 0.93794 A11 1.98302 0.00801 0.00000 0.03136 0.03088 2.01390 A12 2.21090 -0.00592 0.00000 -0.02689 -0.02787 2.18304 A13 2.21258 0.00539 0.00000 0.03869 0.03850 2.25109 A14 1.65648 -0.00072 0.00000 0.01271 0.01280 1.66928 A15 2.08613 -0.00278 0.00000 -0.01041 -0.01161 2.07452 A16 0.93902 0.00159 0.00000 -0.00011 -0.00108 0.93794 A17 1.65648 -0.00072 0.00000 0.01271 0.01280 1.66928 A18 2.21258 0.00539 0.00000 0.03869 0.03850 2.25109 A19 2.21090 -0.00592 0.00000 -0.02689 -0.02787 2.18304 A20 1.98302 0.00801 0.00000 0.03136 0.03088 2.01390 A21 2.08613 -0.00278 0.00000 -0.01041 -0.01161 2.07452 A22 2.20913 0.00560 0.00000 -0.00665 -0.00651 2.20262 A23 2.00003 -0.00142 0.00000 0.00568 0.00567 2.00570 A24 2.00003 -0.00142 0.00000 0.00559 0.00567 2.00570 A25 0.93902 0.00159 0.00000 -0.00080 -0.00108 0.93794 A26 1.65648 -0.00072 0.00000 0.01274 0.01280 1.66928 A27 2.21258 0.00539 0.00000 0.03884 0.03850 2.25109 A28 2.21090 -0.00592 0.00000 -0.02691 -0.02787 2.18304 A29 1.98302 0.00801 0.00000 0.03129 0.03088 2.01390 A30 2.08613 -0.00278 0.00000 -0.01027 -0.01161 2.07452 D1 1.05500 0.00172 0.00000 -0.04050 -0.03995 1.01504 D2 -1.65788 -0.00530 0.00000 -0.05495 -0.05519 -1.71307 D3 3.13745 0.00381 0.00000 -0.01089 -0.01016 3.12729 D4 0.42457 -0.00322 0.00000 -0.02535 -0.02539 0.39918 D5 -0.09030 -0.00565 0.00000 -0.09182 -0.09064 -0.18095 D6 -2.80318 -0.01267 0.00000 -0.10628 -0.10588 -2.90906 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82303 0.00829 0.00000 0.04787 0.04841 0.87144 D9 -1.49785 0.00883 0.00000 0.01753 0.01765 -1.48020 D10 1.49785 -0.00883 0.00000 -0.01753 -0.01765 1.48020 D11 -0.82071 -0.00054 0.00000 0.03034 0.03076 -0.78995 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82303 -0.00829 0.00000 -0.04787 -0.04841 -0.87144 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82071 0.00054 0.00000 -0.03034 -0.03076 0.78995 D16 -1.05500 -0.00172 0.00000 0.03986 0.03995 -1.01504 D17 -3.13745 -0.00381 0.00000 0.01043 0.01016 -3.12729 D18 0.09030 0.00565 0.00000 0.09190 0.09064 0.18095 D19 1.65788 0.00530 0.00000 0.05430 0.05519 1.71307 D20 -0.42457 0.00322 0.00000 0.02487 0.02539 -0.39918 D21 2.80318 0.01267 0.00000 0.10634 0.10588 2.90906 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82303 -0.00829 0.00000 -0.04820 -0.04841 -0.87144 D24 1.49785 -0.00883 0.00000 -0.01823 -0.01765 1.48020 D25 -1.49785 0.00883 0.00000 0.01823 0.01765 -1.48020 D26 0.82071 0.00054 0.00000 -0.02997 -0.03076 0.78995 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82303 0.00829 0.00000 0.04820 0.04841 0.87144 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.82071 -0.00054 0.00000 0.02997 0.03076 -0.78995 D31 1.05500 0.00172 0.00000 -0.03986 -0.03995 1.01504 D32 -1.65788 -0.00530 0.00000 -0.05430 -0.05519 -1.71307 D33 -0.09030 -0.00565 0.00000 -0.09190 -0.09064 -0.18095 D34 -2.80318 -0.01267 0.00000 -0.10634 -0.10588 -2.90906 D35 3.13745 0.00381 0.00000 -0.01043 -0.01016 3.12729 D36 0.42457 -0.00322 0.00000 -0.02487 -0.02539 0.39918 D37 -1.05500 -0.00172 0.00000 0.04050 0.03995 -1.01504 D38 0.09030 0.00565 0.00000 0.09182 0.09064 0.18095 D39 -3.13745 -0.00381 0.00000 0.01089 0.01016 -3.12729 D40 1.65788 0.00530 0.00000 0.05495 0.05519 1.71307 D41 2.80318 0.01267 0.00000 0.10628 0.10588 2.90906 D42 -0.42457 0.00322 0.00000 0.02535 0.02539 -0.39918 Item Value Threshold Converged? Maximum Force 0.021985 0.000450 NO RMS Force 0.007709 0.000300 NO Maximum Displacement 0.101883 0.001800 NO RMS Displacement 0.039967 0.001200 NO Predicted change in Energy=-2.168661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686922 0.195258 -0.355303 2 6 0 -1.145276 -0.396896 0.792555 3 6 0 -0.268779 0.209582 1.701148 4 6 0 0.268779 -0.209582 -1.701148 5 6 0 1.145276 0.396896 -0.792555 6 6 0 1.686922 -0.195258 0.355303 7 1 0 -2.335382 -0.438734 -0.941192 8 1 0 -1.104082 -1.478328 0.771679 9 1 0 1.104082 1.478328 -0.771679 10 1 0 1.622929 -1.243001 0.600959 11 1 0 2.335382 0.438734 0.941192 12 1 0 -1.622929 1.243001 -0.600959 13 1 0 0.052476 -0.414617 2.521444 14 1 0 -0.023245 1.259158 1.718744 15 1 0 0.023245 -1.259158 -1.718744 16 1 0 -0.052476 0.414617 -2.521444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400573 0.000000 3 C 2.498064 1.400573 0.000000 4 C 2.408311 2.872837 3.469912 0.000000 5 C 2.872837 2.896430 2.872837 1.400573 0.000000 6 C 3.469912 2.872837 2.408311 2.498064 1.400573 7 H 1.079682 2.103326 3.416595 2.722443 3.582646 8 H 2.100162 1.082417 2.100162 3.099893 3.320076 9 H 3.099893 3.320076 3.099893 2.100162 1.082417 10 H 3.733382 2.900958 2.626589 2.863804 2.204381 11 H 4.233097 3.582646 2.722443 3.416595 2.103326 12 H 1.078057 2.204381 2.863804 2.626589 2.900958 13 H 3.416595 2.103326 1.079682 4.233097 3.582646 14 H 2.863804 2.204381 1.078057 3.733382 2.900958 15 H 2.626589 2.900958 3.733382 1.078057 2.204381 16 H 2.722443 3.582646 4.233097 1.079682 2.103326 6 7 8 9 10 6 C 0.000000 7 H 4.233097 0.000000 8 H 3.099893 2.351762 0.000000 9 H 2.100162 3.941290 3.999969 0.000000 10 H 1.078057 4.323574 2.742464 3.091758 0.000000 11 H 1.079682 5.111688 3.941290 2.351762 1.857843 12 H 3.733382 1.857843 3.091758 2.742464 4.261502 13 H 2.722443 4.206220 2.351762 3.941290 2.615493 14 H 2.626589 3.912042 3.091758 2.742464 3.196894 15 H 2.863804 2.615493 2.742464 3.091758 2.817849 16 H 3.416595 2.904662 3.941290 2.351762 3.912042 11 12 13 14 15 11 H 0.000000 12 H 4.323574 0.000000 13 H 2.904662 3.912042 0.000000 14 H 2.615493 2.817849 1.857843 0.000000 15 H 3.912042 3.196894 4.323574 4.261502 0.000000 16 H 4.206220 2.615493 5.111688 4.323574 1.857843 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 1.204156 -1.249032 2 6 0 -0.625384 1.306224 0.000000 3 6 0 0.000000 1.204156 1.249032 4 6 0 0.000000 -1.204156 -1.249032 5 6 0 0.625384 -1.306224 0.000000 6 6 0 0.000000 -1.204156 1.249032 7 1 0 -0.653979 1.296756 -2.103110 8 1 0 -1.683751 1.079315 0.000000 9 1 0 1.683751 -1.079315 0.000000 10 1 0 -1.066053 -1.191035 1.408924 11 1 0 0.653979 -1.296756 2.103110 12 1 0 1.066053 1.191035 -1.408924 13 1 0 -0.653979 1.296756 2.103110 14 1 0 1.066053 1.191035 1.408924 15 1 0 -1.066053 -1.191035 -1.408924 16 1 0 0.653979 -1.296756 -2.103110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2891472 3.4426114 2.1934117 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 222.5894655915 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= 7.33D-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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000409 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) = -231.578771715 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 0.029940820 -0.024825592 0.002736178 2 6 0.011225757 0.027444531 -0.007932512 3 6 0.008246369 -0.025044707 -0.028722978 4 6 -0.008246369 0.025044707 0.028722978 5 6 -0.011225757 -0.027444531 0.007932512 6 6 -0.029940820 0.024825592 -0.002736178 7 1 0.000939290 0.009511056 -0.002827928 8 1 -0.015368304 0.003345575 0.010574786 9 1 0.015368304 -0.003345575 -0.010574786 10 1 0.008270207 0.003931872 -0.010214863 11 1 -0.000939290 -0.009511056 0.002827928 12 1 -0.008270207 -0.003931872 0.010214863 13 1 0.002915141 0.009531012 0.000037257 14 1 -0.012461561 -0.003974205 0.004136974 15 1 0.012461561 0.003974205 -0.004136974 16 1 -0.002915141 -0.009531012 -0.000037257 ------------------------------------------------------------------- Cartesian Forces: Max 0.029940820 RMS 0.014313346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017089347 RMS 0.005824163 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 0.00877 0.00921 0.01519 0.01616 Eigenvalues --- 0.01625 0.02200 0.02212 0.02215 0.02218 Eigenvalues --- 0.02672 0.02745 0.03034 0.03467 0.06260 Eigenvalues --- 0.06902 0.09785 0.09988 0.10051 0.11633 Eigenvalues --- 0.11732 0.12489 0.13448 0.13662 0.14922 Eigenvalues --- 0.14937 0.17685 0.21615 0.34428 0.34435 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34598 0.34625 0.35477 0.37208 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 D9 1 0.23097 0.23097 0.22178 0.22178 0.22178 D25 D30 D11 D15 D26 1 0.22178 0.22019 0.22019 0.22019 0.22019 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03541 -0.03541 0.00000 0.01625 2 R2 -0.65759 0.65759 -0.01465 0.00877 3 R3 0.00178 -0.00178 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00496 0.01519 5 R5 -0.03541 0.03541 0.00000 0.01616 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65759 -0.65759 0.00000 0.02200 8 R8 -0.00178 0.00178 0.00000 0.02212 9 R9 -0.00130 0.00130 -0.00284 0.02215 10 R10 -0.03541 0.03541 0.00000 0.02218 11 R11 -0.00130 0.00130 0.00000 0.02672 12 R12 -0.00178 0.00178 -0.00073 0.02745 13 R13 0.03541 -0.03541 0.00000 0.03034 14 R14 0.00000 0.00000 0.00000 0.03467 15 R15 0.00130 -0.00130 0.00000 0.06260 16 R16 0.00178 -0.00178 -0.01423 0.06902 17 A1 0.07692 -0.07692 0.00542 0.09785 18 A2 0.00777 -0.00777 0.00000 0.09988 19 A3 -0.00062 0.00062 0.00000 0.10051 20 A4 -0.01735 0.01735 0.00000 0.11633 21 A5 -0.00108 0.00108 0.00000 0.11732 22 A6 -0.01571 0.01571 0.00000 0.12489 23 A7 0.00000 0.00000 -0.00232 0.13448 24 A8 0.00972 -0.00972 0.00000 0.13662 25 A9 -0.00972 0.00972 0.00000 0.14922 26 A10 -0.07692 0.07692 0.00000 0.14937 27 A11 -0.00777 0.00777 0.00000 0.17685 28 A12 0.00062 -0.00062 0.00168 0.21615 29 A13 0.01735 -0.01735 -0.00331 0.34428 30 A14 0.00108 -0.00108 0.00000 0.34435 31 A15 0.01571 -0.01571 0.00000 0.34436 32 A16 -0.07692 0.07692 0.00000 0.34436 33 A17 0.00108 -0.00108 0.00000 0.34441 34 A18 0.01735 -0.01735 0.00000 0.34441 35 A19 0.00062 -0.00062 0.00000 0.34441 36 A20 -0.00777 0.00777 -0.00522 0.34521 37 A21 0.01571 -0.01571 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00472 0.34625 39 A23 -0.00972 0.00972 -0.01407 0.35477 40 A24 0.00972 -0.00972 0.00000 0.37208 41 A25 0.07692 -0.07692 0.00000 0.39079 42 A26 -0.00108 0.00108 0.00000 0.39079 43 A27 -0.01735 0.01735 0.000001000.00000 44 A28 -0.00062 0.00062 0.000001000.00000 45 A29 0.00777 -0.00777 0.000001000.00000 46 A30 -0.01571 0.01571 0.000001000.00000 47 D1 0.07063 -0.07063 0.000001000.00000 48 D2 0.07261 -0.07261 0.000001000.00000 49 D3 0.05326 -0.05326 0.000001000.00000 50 D4 0.05524 -0.05524 0.000001000.00000 51 D5 -0.00853 0.00853 0.000001000.00000 52 D6 -0.00654 0.00654 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03741 -0.03741 0.000001000.00000 55 D9 0.08012 -0.08012 0.000001000.00000 56 D10 -0.08012 0.08012 0.000001000.00000 57 D11 -0.04271 0.04271 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03741 0.03741 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04271 -0.04271 0.000001000.00000 62 D16 0.07063 -0.07063 0.000001000.00000 63 D17 0.05326 -0.05326 0.000001000.00000 64 D18 -0.00853 0.00853 0.000001000.00000 65 D19 0.07261 -0.07261 0.000001000.00000 66 D20 0.05524 -0.05524 0.000001000.00000 67 D21 -0.00654 0.00654 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03741 -0.03741 0.000001000.00000 70 D24 0.08012 -0.08012 0.000001000.00000 71 D25 -0.08012 0.08012 0.000001000.00000 72 D26 -0.04271 0.04271 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03741 0.03741 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04271 -0.04271 0.000001000.00000 77 D31 -0.07063 0.07063 0.000001000.00000 78 D32 -0.07261 0.07261 0.000001000.00000 79 D33 0.00853 -0.00853 0.000001000.00000 80 D34 0.00654 -0.00654 0.000001000.00000 81 D35 -0.05326 0.05326 0.000001000.00000 82 D36 -0.05524 0.05524 0.000001000.00000 83 D37 -0.07063 0.07063 0.000001000.00000 84 D38 0.00853 -0.00853 0.000001000.00000 85 D39 -0.05326 0.05326 0.000001000.00000 86 D40 -0.07261 0.07261 0.000001000.00000 87 D41 0.00654 -0.00654 0.000001000.00000 88 D42 -0.05524 0.05524 0.000001000.00000 RFO step: Lambda0=1.624943515D-02 Lambda=-1.39691909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.03861225 RMS(Int)= 0.00144701 Iteration 2 RMS(Cart)= 0.00157181 RMS(Int)= 0.00062083 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00062083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062083 ClnCor: largest displacement from symmetrization is 2.54D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64670 -0.01324 0.00000 -0.01596 -0.01535 2.63135 R2 6.55718 -0.01709 0.00000 -0.18317 -0.18303 6.37416 R3 2.04030 -0.00461 0.00000 -0.00488 -0.00488 2.03542 R4 2.03723 -0.00664 0.00000 -0.00371 -0.00371 2.03352 R5 2.64670 -0.01324 0.00000 -0.01570 -0.01535 2.63135 R6 2.04547 -0.00413 0.00000 -0.00270 -0.00270 2.04278 R7 6.55718 -0.01709 0.00000 -0.18789 -0.18303 6.37416 R8 2.04030 -0.00461 0.00000 -0.00487 -0.00488 2.03542 R9 2.03723 -0.00664 0.00000 -0.00370 -0.00371 2.03352 R10 2.64670 -0.01324 0.00000 -0.01570 -0.01535 2.63135 R11 2.03723 -0.00664 0.00000 -0.00370 -0.00371 2.03352 R12 2.04030 -0.00461 0.00000 -0.00487 -0.00488 2.03542 R13 2.64670 -0.01324 0.00000 -0.01596 -0.01535 2.63135 R14 2.04547 -0.00413 0.00000 -0.00270 -0.00270 2.04278 R15 2.03723 -0.00664 0.00000 -0.00371 -0.00371 2.03352 R16 2.04030 -0.00461 0.00000 -0.00488 -0.00488 2.03542 A1 0.93794 0.00214 0.00000 0.01215 0.01191 0.94986 A2 2.01390 0.00565 0.00000 0.02646 0.02528 2.03917 A3 2.18304 -0.00458 0.00000 -0.02693 -0.02834 2.15469 A4 2.25109 0.00483 0.00000 0.05071 0.05013 2.30122 A5 1.66928 -0.00102 0.00000 0.00803 0.00813 1.67742 A6 2.07452 -0.00226 0.00000 -0.01414 -0.01598 2.05854 A7 2.20262 0.00233 0.00000 -0.01359 -0.01334 2.18928 A8 2.00570 -0.00030 0.00000 0.00738 0.00741 2.01311 A9 2.00570 -0.00030 0.00000 0.00745 0.00741 2.01311 A10 0.93794 0.00214 0.00000 0.01270 0.01191 0.94986 A11 2.01390 0.00565 0.00000 0.02652 0.02528 2.03917 A12 2.18304 -0.00458 0.00000 -0.02694 -0.02834 2.15469 A13 2.25109 0.00483 0.00000 0.05058 0.05013 2.30122 A14 1.66928 -0.00102 0.00000 0.00802 0.00813 1.67742 A15 2.07452 -0.00226 0.00000 -0.01425 -0.01598 2.05854 A16 0.93794 0.00214 0.00000 0.01270 0.01191 0.94986 A17 1.66928 -0.00102 0.00000 0.00802 0.00813 1.67742 A18 2.25109 0.00483 0.00000 0.05058 0.05013 2.30122 A19 2.18304 -0.00458 0.00000 -0.02694 -0.02834 2.15469 A20 2.01390 0.00565 0.00000 0.02652 0.02528 2.03917 A21 2.07452 -0.00226 0.00000 -0.01425 -0.01598 2.05854 A22 2.20262 0.00233 0.00000 -0.01359 -0.01334 2.18928 A23 2.00570 -0.00030 0.00000 0.00745 0.00741 2.01311 A24 2.00570 -0.00030 0.00000 0.00738 0.00741 2.01311 A25 0.93794 0.00214 0.00000 0.01215 0.01191 0.94986 A26 1.66928 -0.00102 0.00000 0.00803 0.00813 1.67742 A27 2.25109 0.00483 0.00000 0.05071 0.05013 2.30122 A28 2.18304 -0.00458 0.00000 -0.02693 -0.02834 2.15469 A29 2.01390 0.00565 0.00000 0.02646 0.02528 2.03917 A30 2.07452 -0.00226 0.00000 -0.01414 -0.01598 2.05854 D1 1.01504 -0.00022 0.00000 -0.06481 -0.06457 0.95048 D2 -1.71307 -0.00502 0.00000 -0.07066 -0.07105 -1.78413 D3 3.12729 0.00281 0.00000 -0.01539 -0.01475 3.11254 D4 0.39918 -0.00199 0.00000 -0.02124 -0.02123 0.37794 D5 -0.18095 -0.00567 0.00000 -0.11917 -0.11804 -0.29899 D6 -2.90906 -0.01048 0.00000 -0.12502 -0.12453 -3.03359 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.87144 0.00625 0.00000 0.04885 0.04944 0.92089 D9 -1.48020 0.00657 0.00000 0.01374 0.01403 -1.46617 D10 1.48020 -0.00657 0.00000 -0.01374 -0.01403 1.46617 D11 -0.78995 -0.00032 0.00000 0.03511 0.03541 -0.75454 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.87144 -0.00625 0.00000 -0.04885 -0.04944 -0.92089 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.78995 0.00032 0.00000 -0.03511 -0.03541 0.75454 D16 -1.01504 0.00022 0.00000 0.06430 0.06457 -0.95048 D17 -3.12729 -0.00281 0.00000 0.01501 0.01475 -3.11254 D18 0.18095 0.00567 0.00000 0.11923 0.11804 0.29899 D19 1.71307 0.00502 0.00000 0.07014 0.07105 1.78413 D20 -0.39918 0.00199 0.00000 0.02084 0.02123 -0.37794 D21 2.90906 0.01048 0.00000 0.12507 0.12453 3.03359 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.87144 -0.00625 0.00000 -0.04912 -0.04944 -0.92089 D24 1.48020 -0.00657 0.00000 -0.01431 -0.01403 1.46617 D25 -1.48020 0.00657 0.00000 0.01431 0.01403 -1.46617 D26 0.78995 0.00032 0.00000 -0.03481 -0.03541 0.75454 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.87144 0.00625 0.00000 0.04912 0.04944 0.92089 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.78995 -0.00032 0.00000 0.03481 0.03541 -0.75454 D31 1.01504 -0.00022 0.00000 -0.06430 -0.06457 0.95048 D32 -1.71307 -0.00502 0.00000 -0.07014 -0.07105 -1.78413 D33 -0.18095 -0.00567 0.00000 -0.11923 -0.11804 -0.29899 D34 -2.90906 -0.01048 0.00000 -0.12507 -0.12453 -3.03359 D35 3.12729 0.00281 0.00000 -0.01501 -0.01475 3.11254 D36 0.39918 -0.00199 0.00000 -0.02084 -0.02123 0.37794 D37 -1.01504 0.00022 0.00000 0.06481 0.06457 -0.95048 D38 0.18095 0.00567 0.00000 0.11917 0.11804 0.29899 D39 -3.12729 -0.00281 0.00000 0.01539 0.01475 -3.11254 D40 1.71307 0.00502 0.00000 0.07066 0.07105 1.78413 D41 2.90906 0.01048 0.00000 0.12502 0.12453 3.03359 D42 -0.39918 0.00199 0.00000 0.02124 0.02123 -0.37794 Item Value Threshold Converged? Maximum Force 0.017089 0.000450 NO RMS Force 0.005824 0.000300 NO Maximum Displacement 0.099068 0.001800 NO RMS Displacement 0.038286 0.001200 NO Predicted change in Energy=-1.850640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634498 0.174318 -0.377373 2 6 0 -1.128290 -0.409644 0.780930 3 6 0 -0.229381 0.188510 1.660189 4 6 0 0.229381 -0.188510 -1.660189 5 6 0 1.128290 0.409644 -0.780930 6 6 0 1.634498 -0.174318 0.377373 7 1 0 -2.302604 -0.425510 -0.972337 8 1 0 -1.143531 -1.490377 0.798967 9 1 0 1.143531 1.490377 -0.798967 10 1 0 1.594253 -1.231301 0.575230 11 1 0 2.302604 0.425510 0.972337 12 1 0 -1.594253 1.231301 -0.575230 13 1 0 0.093150 -0.401313 2.501750 14 1 0 -0.037025 1.247029 1.682909 15 1 0 0.037025 -1.247029 -1.682909 16 1 0 -0.093150 0.401313 -2.501750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392452 0.000000 3 C 2.475119 1.392452 0.000000 4 C 2.291572 2.802005 3.373058 0.000000 5 C 2.802005 2.864051 2.802005 1.392452 0.000000 6 C 3.373058 2.802005 2.291572 2.475119 1.392452 7 H 1.077099 2.110263 3.406680 2.634437 3.536263 8 H 2.096672 1.080991 2.096672 3.102772 3.356683 9 H 3.102772 3.356683 3.102772 2.096672 1.080991 10 H 3.648020 2.851258 2.553162 2.819112 2.179218 11 H 4.169603 3.536263 2.634437 3.406680 2.110263 12 H 1.076095 2.179218 2.819112 2.553162 2.851258 13 H 3.406680 2.110263 1.077099 4.169603 3.536263 14 H 2.819112 2.179218 1.076095 3.648020 2.851258 15 H 2.553162 2.851258 3.648020 1.076095 2.179218 16 H 2.634437 3.536263 4.169603 1.077099 2.110263 6 7 8 9 10 6 C 0.000000 7 H 4.169603 0.000000 8 H 3.102772 2.369580 0.000000 9 H 2.096672 3.946711 4.082761 0.000000 10 H 1.076095 4.269632 2.759101 3.082061 0.000000 11 H 1.077099 5.070891 3.946711 2.369580 1.845123 12 H 3.648020 1.845123 3.082061 2.759101 4.189813 13 H 2.634437 4.220131 2.369580 3.946711 2.579471 14 H 2.553162 3.870474 3.082061 2.759101 3.167039 15 H 2.819112 2.579471 2.759101 3.082061 2.743063 16 H 3.406680 2.811482 3.946711 2.369580 3.870474 11 12 13 14 15 11 H 0.000000 12 H 4.269632 0.000000 13 H 2.811482 3.870474 0.000000 14 H 2.579471 2.743063 1.845123 0.000000 15 H 3.870474 3.167039 4.269632 4.189813 0.000000 16 H 4.220131 2.579471 5.070891 4.269632 1.845123 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 1.145786 -1.237560 2 6 0 -0.621746 1.290011 0.000000 3 6 0 0.000000 1.145786 1.237560 4 6 0 0.000000 -1.145786 -1.237560 5 6 0 0.621746 -1.290011 0.000000 6 6 0 0.000000 -1.145786 1.237560 7 1 0 -0.620937 1.261168 -2.110066 8 1 0 -1.692472 1.141391 0.000000 9 1 0 1.692472 -1.141391 0.000000 10 1 0 -1.067456 -1.169646 1.371532 11 1 0 0.620937 -1.261168 2.110066 12 1 0 1.067456 1.169646 -1.371532 13 1 0 -0.620937 1.261168 2.110066 14 1 0 1.067456 1.169646 1.371532 15 1 0 -1.067456 -1.169646 -1.371532 16 1 0 0.620937 -1.261168 -2.110066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3657914 3.6435013 2.2863527 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 225.6768855364 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001787 Ang= 0.20 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) = -231.596887693 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0030 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 0.023570777 -0.016165454 0.000710660 2 6 0.005919470 0.014391008 -0.004182341 3 6 0.007819020 -0.016324548 -0.022130986 4 6 -0.007819020 0.016324548 0.022130986 5 6 -0.005919470 -0.014391008 0.004182341 6 6 -0.023570777 0.016165454 -0.000710660 7 1 0.000170422 0.006589778 -0.002012888 8 1 -0.011665574 0.003060989 0.008023340 9 1 0.011665574 -0.003060989 -0.008023340 10 1 0.006605528 0.002765023 -0.007110648 11 1 -0.000170422 -0.006589778 0.002012888 12 1 -0.006605528 -0.002765023 0.007110648 13 1 0.001899073 0.006607238 0.000493831 14 1 -0.008976028 -0.002788965 0.003673184 15 1 0.008976028 0.002788965 -0.003673184 16 1 -0.001899073 -0.006607238 -0.000493831 ------------------------------------------------------------------- Cartesian Forces: Max 0.023570777 RMS 0.010006187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012318636 RMS 0.004052813 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 0.00897 0.01147 0.01456 0.01524 Eigenvalues --- 0.01619 0.02167 0.02181 0.02181 0.02237 Eigenvalues --- 0.02571 0.02697 0.03087 0.03467 0.06081 Eigenvalues --- 0.06801 0.09428 0.09643 0.09739 0.11539 Eigenvalues --- 0.12141 0.12339 0.13293 0.13673 0.14925 Eigenvalues --- 0.14935 0.17782 0.21521 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34520 0.34598 0.34623 0.35571 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: D27 D12 D24 D10 D25 1 0.23436 0.23436 0.22174 0.22174 0.22174 D9 D26 D15 D11 D30 1 0.22174 0.22124 0.22124 0.22124 0.22124 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03396 -0.00540 0.00000 0.01456 2 R2 -0.65782 0.65998 0.00000 0.00897 3 R3 0.00178 0.00000 -0.02283 0.01147 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03396 0.00540 0.00820 0.01524 6 R6 0.00000 0.00000 0.00000 0.01619 7 R7 0.65782 -0.65998 0.00000 0.02167 8 R8 -0.00178 0.00000 0.00000 0.02181 9 R9 -0.00130 0.00000 0.00000 0.02181 10 R10 -0.03396 0.00540 -0.00512 0.02237 11 R11 -0.00130 0.00000 0.00000 0.02571 12 R12 -0.00178 0.00000 0.00103 0.02697 13 R13 0.03396 -0.00540 0.00000 0.03087 14 R14 0.00000 0.00000 0.00000 0.03467 15 R15 0.00130 0.00000 0.00000 0.06081 16 R16 0.00178 0.00000 -0.02051 0.06801 17 A1 0.07599 -0.07951 0.00650 0.09428 18 A2 0.00604 -0.00461 0.00000 0.09643 19 A3 -0.00413 0.00918 0.00000 0.09739 20 A4 -0.01680 0.01000 0.00000 0.11539 21 A5 0.00119 0.00403 0.00000 0.12141 22 A6 -0.01597 0.01192 0.00000 0.12339 23 A7 0.00000 0.00000 -0.00308 0.13293 24 A8 0.00997 0.00009 0.00000 0.13673 25 A9 -0.00997 -0.00009 0.00000 0.14925 26 A10 -0.07599 0.07951 0.00000 0.14935 27 A11 -0.00604 0.00461 0.00000 0.17782 28 A12 0.00413 -0.00918 -0.00068 0.21521 29 A13 0.01680 -0.01000 -0.00318 0.34433 30 A14 -0.00119 -0.00403 0.00000 0.34436 31 A15 0.01597 -0.01192 0.00000 0.34436 32 A16 -0.07599 0.07951 0.00000 0.34436 33 A17 -0.00119 -0.00403 0.00000 0.34441 34 A18 0.01680 -0.01000 0.00000 0.34441 35 A19 0.00413 -0.00918 0.00000 0.34441 36 A20 -0.00604 0.00461 -0.00670 0.34520 37 A21 0.01597 -0.01192 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00612 0.34623 39 A23 -0.00997 -0.00009 -0.01626 0.35571 40 A24 0.00997 0.00009 0.00000 0.37368 41 A25 0.07599 -0.07951 0.00000 0.39079 42 A26 0.00119 0.00403 0.00000 0.39079 43 A27 -0.01680 0.01000 0.000001000.00000 44 A28 -0.00413 0.00918 0.000001000.00000 45 A29 0.00604 -0.00461 0.000001000.00000 46 A30 -0.01597 0.01192 0.000001000.00000 47 D1 0.06837 -0.06532 0.000001000.00000 48 D2 0.07040 -0.06530 0.000001000.00000 49 D3 0.05426 -0.06081 0.000001000.00000 50 D4 0.05629 -0.06079 0.000001000.00000 51 D5 -0.00851 0.01169 0.000001000.00000 52 D6 -0.00647 0.01171 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03742 -0.04114 0.000001000.00000 55 D9 0.08218 -0.07872 0.000001000.00000 56 D10 -0.08218 0.07872 0.000001000.00000 57 D11 -0.04475 0.03758 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03742 0.04114 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04475 -0.03758 0.000001000.00000 62 D16 0.06837 -0.06532 0.000001000.00000 63 D17 0.05426 -0.06081 0.000001000.00000 64 D18 -0.00851 0.01169 0.000001000.00000 65 D19 0.07040 -0.06530 0.000001000.00000 66 D20 0.05629 -0.06079 0.000001000.00000 67 D21 -0.00647 0.01171 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03742 -0.04114 0.000001000.00000 70 D24 0.08218 -0.07872 0.000001000.00000 71 D25 -0.08218 0.07872 0.000001000.00000 72 D26 -0.04475 0.03758 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03742 0.04114 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04475 -0.03758 0.000001000.00000 77 D31 -0.06837 0.06532 0.000001000.00000 78 D32 -0.07040 0.06530 0.000001000.00000 79 D33 0.00851 -0.01169 0.000001000.00000 80 D34 0.00647 -0.01171 0.000001000.00000 81 D35 -0.05426 0.06081 0.000001000.00000 82 D36 -0.05629 0.06079 0.000001000.00000 83 D37 -0.06837 0.06532 0.000001000.00000 84 D38 0.00851 -0.01169 0.000001000.00000 85 D39 -0.05426 0.06081 0.000001000.00000 86 D40 -0.07040 0.06530 0.000001000.00000 87 D41 0.00647 -0.01171 0.000001000.00000 88 D42 -0.05629 0.06079 0.000001000.00000 RFO step: Lambda0=1.455732507D-02 Lambda=-2.33041900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.04038137 RMS(Int)= 0.00180576 Iteration 2 RMS(Cart)= 0.00209523 RMS(Int)= 0.00070392 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00070392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070392 ClnCor: largest displacement from symmetrization is 4.49D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00748 0.00000 -0.01408 -0.01385 2.61751 R2 6.37416 -0.01232 0.00000 -0.17508 -0.17528 6.19887 R3 2.03542 -0.00266 0.00000 -0.00438 -0.00438 2.03104 R4 2.03352 -0.00427 0.00000 -0.00511 -0.00511 2.02841 R5 2.63135 -0.00748 0.00000 -0.01408 -0.01385 2.61751 R6 2.04278 -0.00276 0.00000 -0.00403 -0.00403 2.03875 R7 6.37416 -0.01232 0.00000 -0.17507 -0.17528 6.19887 R8 2.03542 -0.00266 0.00000 -0.00438 -0.00438 2.03104 R9 2.03352 -0.00427 0.00000 -0.00511 -0.00511 2.02841 R10 2.63135 -0.00748 0.00000 -0.01408 -0.01385 2.61751 R11 2.03352 -0.00427 0.00000 -0.00511 -0.00511 2.02841 R12 2.03542 -0.00266 0.00000 -0.00438 -0.00438 2.03104 R13 2.63135 -0.00748 0.00000 -0.01408 -0.01385 2.61751 R14 2.04278 -0.00276 0.00000 -0.00403 -0.00403 2.03875 R15 2.03352 -0.00427 0.00000 -0.00511 -0.00511 2.02841 R16 2.03542 -0.00266 0.00000 -0.00438 -0.00438 2.03104 A1 0.94986 0.00212 0.00000 0.01809 0.01806 0.96791 A2 2.03917 0.00356 0.00000 0.02895 0.02697 2.06614 A3 2.15469 -0.00338 0.00000 -0.03247 -0.03377 2.12092 A4 2.30122 0.00384 0.00000 0.05625 0.05542 2.35664 A5 1.67742 -0.00100 0.00000 0.00271 0.00298 1.68040 A6 2.05854 -0.00174 0.00000 -0.02136 -0.02297 2.03557 A7 2.18928 -0.00078 0.00000 -0.02805 -0.02769 2.16159 A8 2.01311 0.00089 0.00000 0.01553 0.01539 2.02850 A9 2.01311 0.00089 0.00000 0.01553 0.01539 2.02850 A10 0.94986 0.00212 0.00000 0.01809 0.01806 0.96791 A11 2.03917 0.00356 0.00000 0.02895 0.02697 2.06614 A12 2.15469 -0.00338 0.00000 -0.03247 -0.03377 2.12092 A13 2.30122 0.00384 0.00000 0.05625 0.05542 2.35664 A14 1.67742 -0.00100 0.00000 0.00271 0.00298 1.68040 A15 2.05854 -0.00174 0.00000 -0.02136 -0.02297 2.03557 A16 0.94986 0.00212 0.00000 0.01809 0.01806 0.96791 A17 1.67742 -0.00100 0.00000 0.00271 0.00298 1.68040 A18 2.30122 0.00384 0.00000 0.05625 0.05542 2.35664 A19 2.15469 -0.00338 0.00000 -0.03247 -0.03377 2.12092 A20 2.03917 0.00356 0.00000 0.02895 0.02697 2.06614 A21 2.05854 -0.00174 0.00000 -0.02136 -0.02297 2.03557 A22 2.18928 -0.00078 0.00000 -0.02805 -0.02769 2.16159 A23 2.01311 0.00089 0.00000 0.01553 0.01539 2.02850 A24 2.01311 0.00089 0.00000 0.01553 0.01539 2.02850 A25 0.94986 0.00212 0.00000 0.01809 0.01806 0.96791 A26 1.67742 -0.00100 0.00000 0.00271 0.00298 1.68040 A27 2.30122 0.00384 0.00000 0.05625 0.05542 2.35664 A28 2.15469 -0.00338 0.00000 -0.03247 -0.03377 2.12092 A29 2.03917 0.00356 0.00000 0.02895 0.02697 2.06614 A30 2.05854 -0.00174 0.00000 -0.02136 -0.02297 2.03557 D1 0.95048 -0.00110 0.00000 -0.06277 -0.06328 0.88719 D2 -1.78413 -0.00421 0.00000 -0.07602 -0.07663 -1.86075 D3 3.11254 0.00207 0.00000 -0.00601 -0.00573 3.10681 D4 0.37794 -0.00104 0.00000 -0.01925 -0.01908 0.35886 D5 -0.29899 -0.00484 0.00000 -0.11548 -0.11497 -0.41396 D6 -3.03359 -0.00795 0.00000 -0.12872 -0.12831 3.12128 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.92089 0.00444 0.00000 0.05169 0.05218 0.97307 D9 -1.46617 0.00463 0.00000 0.02265 0.02320 -1.44297 D10 1.46617 -0.00463 0.00000 -0.02265 -0.02320 1.44297 D11 -0.75454 -0.00019 0.00000 0.02904 0.02899 -0.72555 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92089 -0.00444 0.00000 -0.05169 -0.05218 -0.97307 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75454 0.00019 0.00000 -0.02904 -0.02899 0.72555 D16 -0.95048 0.00110 0.00000 0.06277 0.06328 -0.88719 D17 -3.11254 -0.00207 0.00000 0.00601 0.00573 -3.10681 D18 0.29899 0.00484 0.00000 0.11548 0.11497 0.41396 D19 1.78413 0.00421 0.00000 0.07602 0.07663 1.86075 D20 -0.37794 0.00104 0.00000 0.01926 0.01908 -0.35886 D21 3.03359 0.00795 0.00000 0.12872 0.12831 -3.12128 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92089 -0.00444 0.00000 -0.05169 -0.05218 -0.97307 D24 1.46617 -0.00463 0.00000 -0.02265 -0.02320 1.44297 D25 -1.46617 0.00463 0.00000 0.02265 0.02320 -1.44297 D26 0.75454 0.00019 0.00000 -0.02904 -0.02899 0.72555 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.92089 0.00444 0.00000 0.05169 0.05218 0.97307 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75454 -0.00019 0.00000 0.02904 0.02899 -0.72555 D31 0.95048 -0.00110 0.00000 -0.06277 -0.06328 0.88719 D32 -1.78413 -0.00421 0.00000 -0.07602 -0.07663 -1.86075 D33 -0.29899 -0.00484 0.00000 -0.11548 -0.11497 -0.41396 D34 -3.03359 -0.00795 0.00000 -0.12872 -0.12831 3.12128 D35 3.11254 0.00207 0.00000 -0.00601 -0.00573 3.10681 D36 0.37794 -0.00104 0.00000 -0.01926 -0.01908 0.35886 D37 -0.95048 0.00110 0.00000 0.06277 0.06328 -0.88719 D38 0.29899 0.00484 0.00000 0.11548 0.11497 0.41396 D39 -3.11254 -0.00207 0.00000 0.00601 0.00573 -3.10681 D40 1.78413 0.00421 0.00000 0.07602 0.07663 1.86075 D41 3.03359 0.00795 0.00000 0.12872 0.12831 -3.12128 D42 -0.37794 0.00104 0.00000 0.01925 0.01908 -0.35886 Item Value Threshold Converged? Maximum Force 0.012319 0.000450 NO RMS Force 0.004053 0.000300 NO Maximum Displacement 0.093368 0.001800 NO RMS Displacement 0.040099 0.001200 NO Predicted change in Energy=-1.365928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585089 0.153223 -0.392569 2 6 0 -1.117611 -0.429735 0.773705 3 6 0 -0.197479 0.167238 1.619608 4 6 0 0.197479 -0.167238 -1.619608 5 6 0 1.117611 0.429735 -0.773705 6 6 0 1.585089 -0.153223 0.392569 7 1 0 -2.274950 -0.402934 -1.000792 8 1 0 -1.192224 -1.504395 0.832644 9 1 0 1.192224 1.504395 -0.832644 10 1 0 1.568763 -1.217159 0.533769 11 1 0 2.274950 0.402934 1.000792 12 1 0 -1.568763 1.217159 -0.533769 13 1 0 0.129429 -0.378650 2.485802 14 1 0 -0.066625 1.232331 1.644483 15 1 0 0.066625 -1.232331 -1.644483 16 1 0 -0.129429 0.378650 -2.485802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385125 0.000000 3 C 2.444282 1.385125 0.000000 4 C 2.187663 2.743412 3.280302 0.000000 5 C 2.743412 2.851207 2.743412 1.385125 0.000000 6 C 3.280302 2.743412 2.187663 2.444282 1.385125 7 H 1.074781 2.118725 3.392268 2.559568 3.500625 8 H 2.098377 1.078858 2.098377 3.119743 3.414169 9 H 3.119743 3.414169 3.119743 2.098377 1.078858 10 H 3.561296 2.809663 2.493032 2.760396 2.150648 11 H 4.111413 3.500625 2.559568 3.392268 2.118725 12 H 1.073389 2.150648 2.760396 2.493032 2.809663 13 H 3.392268 2.118725 1.074781 4.111413 3.500625 14 H 2.760396 2.150648 1.073389 3.561296 2.809663 15 H 2.493032 2.809663 3.561296 1.073389 2.150648 16 H 2.559568 3.500625 4.111413 1.074781 2.118725 6 7 8 9 10 6 C 0.000000 7 H 4.111413 0.000000 8 H 3.119743 2.397290 0.000000 9 H 2.098377 3.960742 4.184685 0.000000 10 H 1.073389 4.218052 2.791931 3.068505 0.000000 11 H 1.074781 5.035609 3.960742 2.397290 1.827981 12 H 3.561296 1.827981 3.068505 2.791931 4.112129 13 H 2.559568 4.235324 2.397290 3.960742 2.566167 14 H 2.493032 3.814220 3.068505 2.791931 3.147726 15 H 2.760396 2.566167 2.791931 3.068505 2.646021 16 H 3.392268 2.723855 3.960742 2.397290 3.814220 11 12 13 14 15 11 H 0.000000 12 H 4.218052 0.000000 13 H 2.723855 3.814220 0.000000 14 H 2.566167 2.646021 1.827981 0.000000 15 H 3.814220 3.147726 4.218052 4.112129 0.000000 16 H 4.235324 2.566167 5.035609 4.218052 1.827981 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 1.093831 -1.222141 2 6 0 -0.624226 1.281674 0.000000 3 6 0 0.000000 1.093831 1.222141 4 6 0 0.000000 -1.093831 -1.222141 5 6 0 0.624226 -1.281674 0.000000 6 6 0 0.000000 -1.093831 1.222141 7 1 0 -0.577699 1.233333 -2.117662 8 1 0 -1.701210 1.218107 0.000000 9 1 0 1.701210 -1.218107 0.000000 10 1 0 -1.066760 -1.157181 1.323010 11 1 0 0.577699 -1.233333 2.117662 12 1 0 1.066760 1.157181 -1.323010 13 1 0 -0.577699 1.233333 2.117662 14 1 0 1.066760 1.157181 1.323010 15 1 0 -1.066760 -1.157181 -1.323010 16 1 0 0.577699 -1.233333 -2.117662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4651145 3.8143492 2.3730313 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 228.5860968343 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= 7.48D-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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002094 Ang= 0.24 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) = -231.610217170 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 0.015397150 -0.008522913 -0.002200100 2 6 0.000988999 0.003075420 -0.000703441 3 6 0.007584644 -0.008601820 -0.013529028 4 6 -0.007584644 0.008601820 0.013529028 5 6 -0.000988999 -0.003075420 0.000703441 6 6 -0.015397150 0.008522913 0.002200100 7 1 -0.000616231 0.003265834 -0.001174615 8 1 -0.007679460 0.002047127 0.005281550 9 1 0.007679460 -0.002047127 -0.005281550 10 1 0.004392999 0.000542753 -0.003645318 11 1 0.000616231 -0.003265834 0.001174615 12 1 -0.004392999 -0.000542753 0.003645318 13 1 0.000857590 0.003280720 0.000962575 14 1 -0.004965110 -0.000548531 0.002815699 15 1 0.004965110 0.000548531 -0.002815699 16 1 -0.000857590 -0.003280720 -0.000962575 ------------------------------------------------------------------- Cartesian Forces: Max 0.015397150 RMS 0.005851315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006800648 RMS 0.002248953 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 --- 0.00447 0.00872 0.01398 0.01445 0.01551 Eigenvalues --- 0.01621 0.02150 0.02158 0.02163 0.02221 Eigenvalues --- 0.02541 0.02708 0.03194 0.03480 0.05913 Eigenvalues --- 0.06659 0.09065 0.09096 0.09304 0.11347 Eigenvalues --- 0.12177 0.12516 0.13134 0.13971 0.14918 Eigenvalues --- 0.14930 0.17869 0.21375 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34530 0.34598 0.34622 0.35762 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 0.23938 0.23938 0.22282 0.22282 0.22282 D15 D24 D10 D25 D9 1 0.22282 0.22225 0.22225 0.22225 0.22225 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9963 Tangent TS vect // Eig F Eigenval 1 R1 0.03216 -0.00598 0.00000 0.01445 2 R2 -0.65729 0.65666 0.00000 0.00872 3 R3 0.00178 0.00000 -0.01406 0.01398 4 R4 0.00130 0.00000 0.00000 0.00447 5 R5 -0.03216 0.00598 -0.01009 0.01551 6 R6 0.00000 0.00000 0.00000 0.01621 7 R7 0.65729 -0.65666 0.00000 0.02150 8 R8 -0.00178 0.00000 0.00000 0.02158 9 R9 -0.00130 0.00000 0.00000 0.02163 10 R10 -0.03216 0.00598 -0.00196 0.02221 11 R11 -0.00130 0.00000 0.00000 0.02541 12 R12 -0.00178 0.00000 0.00073 0.02708 13 R13 0.03216 -0.00598 0.00000 0.03194 14 R14 0.00000 0.00000 0.00000 0.03480 15 R15 0.00130 0.00000 0.00000 0.05913 16 R16 0.00178 0.00000 -0.01038 0.06659 17 A1 0.07530 -0.07859 0.00279 0.09065 18 A2 0.00392 -0.00739 0.00000 0.09096 19 A3 -0.00771 0.00665 0.00000 0.09304 20 A4 -0.01693 0.01398 0.00000 0.11347 21 A5 0.00384 0.00945 0.00000 0.12177 22 A6 -0.01634 0.01586 0.00000 0.12516 23 A7 0.00000 0.00000 -0.00172 0.13134 24 A8 0.00997 0.00012 0.00000 0.13971 25 A9 -0.00997 -0.00012 0.00000 0.14918 26 A10 -0.07530 0.07859 0.00000 0.14930 27 A11 -0.00392 0.00739 0.00000 0.17869 28 A12 0.00771 -0.00665 -0.00203 0.21375 29 A13 0.01693 -0.01398 -0.00064 0.34436 30 A14 -0.00384 -0.00945 0.00000 0.34436 31 A15 0.01634 -0.01586 0.00000 0.34436 32 A16 -0.07530 0.07859 0.00000 0.34436 33 A17 -0.00384 -0.00945 0.00000 0.34441 34 A18 0.01693 -0.01398 0.00000 0.34441 35 A19 0.00771 -0.00665 0.00000 0.34441 36 A20 -0.00392 0.00739 -0.00168 0.34530 37 A21 0.01634 -0.01586 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00238 0.34622 39 A23 -0.00997 -0.00012 -0.00311 0.35762 40 A24 0.00997 0.00012 0.00000 0.37351 41 A25 0.07530 -0.07859 0.00000 0.39079 42 A26 0.00384 0.00945 0.00000 0.39079 43 A27 -0.01693 0.01398 0.000001000.00000 44 A28 -0.00771 0.00665 0.000001000.00000 45 A29 0.00392 -0.00739 0.000001000.00000 46 A30 -0.01634 0.01586 0.000001000.00000 47 D1 0.06653 -0.06363 0.000001000.00000 48 D2 0.06857 -0.06360 0.000001000.00000 49 D3 0.05578 -0.05542 0.000001000.00000 50 D4 0.05783 -0.05540 0.000001000.00000 51 D5 -0.00816 -0.00667 0.000001000.00000 52 D6 -0.00612 -0.00664 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03789 -0.02759 0.000001000.00000 55 D9 0.08486 -0.09152 0.000001000.00000 56 D10 -0.08486 0.09152 0.000001000.00000 57 D11 -0.04697 0.06394 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03789 0.02759 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04697 -0.06394 0.000001000.00000 62 D16 0.06653 -0.06363 0.000001000.00000 63 D17 0.05578 -0.05542 0.000001000.00000 64 D18 -0.00816 -0.00667 0.000001000.00000 65 D19 0.06857 -0.06360 0.000001000.00000 66 D20 0.05783 -0.05540 0.000001000.00000 67 D21 -0.00612 -0.00664 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03789 -0.02759 0.000001000.00000 70 D24 0.08486 -0.09152 0.000001000.00000 71 D25 -0.08486 0.09152 0.000001000.00000 72 D26 -0.04697 0.06394 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03789 0.02759 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04697 -0.06394 0.000001000.00000 77 D31 -0.06653 0.06363 0.000001000.00000 78 D32 -0.06857 0.06360 0.000001000.00000 79 D33 0.00816 0.00667 0.000001000.00000 80 D34 0.00612 0.00664 0.000001000.00000 81 D35 -0.05578 0.05542 0.000001000.00000 82 D36 -0.05783 0.05540 0.000001000.00000 83 D37 -0.06653 0.06363 0.000001000.00000 84 D38 0.00816 0.00667 0.000001000.00000 85 D39 -0.05578 0.05542 0.000001000.00000 86 D40 -0.06857 0.06360 0.000001000.00000 87 D41 0.00612 0.00664 0.000001000.00000 88 D42 -0.05783 0.05540 0.000001000.00000 RFO step: Lambda0=1.445019869D-02 Lambda=-1.26789888D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.04414329 RMS(Int)= 0.00219532 Iteration 2 RMS(Cart)= 0.00288163 RMS(Int)= 0.00075241 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00075239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075239 ClnCor: largest displacement from symmetrization is 2.24D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61751 -0.00137 0.00000 0.00246 0.00274 2.62024 R2 6.19887 -0.00680 0.00000 -0.17104 -0.17123 6.02764 R3 2.03104 -0.00063 0.00000 0.00000 0.00000 2.03104 R4 2.02841 -0.00108 0.00000 0.00136 0.00136 2.02977 R5 2.61751 -0.00137 0.00000 0.00247 0.00274 2.62024 R6 2.03875 -0.00122 0.00000 -0.00260 -0.00260 2.03614 R7 6.19887 -0.00680 0.00000 -0.17146 -0.17123 6.02764 R8 2.03104 -0.00063 0.00000 0.00000 0.00000 2.03104 R9 2.02841 -0.00108 0.00000 0.00136 0.00136 2.02977 R10 2.61751 -0.00137 0.00000 0.00247 0.00274 2.62024 R11 2.02841 -0.00108 0.00000 0.00136 0.00136 2.02977 R12 2.03104 -0.00063 0.00000 0.00000 0.00000 2.03104 R13 2.61751 -0.00137 0.00000 0.00246 0.00274 2.62024 R14 2.03875 -0.00122 0.00000 -0.00260 -0.00260 2.03614 R15 2.02841 -0.00108 0.00000 0.00136 0.00136 2.02977 R16 2.03104 -0.00063 0.00000 0.00000 0.00000 2.03104 A1 0.96791 0.00145 0.00000 0.02742 0.02704 0.99495 A2 2.06614 0.00159 0.00000 0.01565 0.01324 2.07938 A3 2.12092 -0.00184 0.00000 -0.02677 -0.02804 2.09288 A4 2.35664 0.00277 0.00000 0.06391 0.06342 2.42006 A5 1.68040 -0.00084 0.00000 -0.00477 -0.00451 1.67589 A6 2.03557 -0.00117 0.00000 -0.02534 -0.02698 2.00860 A7 2.16159 -0.00215 0.00000 -0.03257 -0.03215 2.12944 A8 2.02850 0.00124 0.00000 0.01660 0.01646 2.04496 A9 2.02850 0.00124 0.00000 0.01660 0.01646 2.04496 A10 0.96791 0.00145 0.00000 0.02747 0.02704 0.99495 A11 2.06614 0.00159 0.00000 0.01565 0.01324 2.07938 A12 2.12092 -0.00184 0.00000 -0.02677 -0.02804 2.09288 A13 2.35664 0.00277 0.00000 0.06390 0.06342 2.42006 A14 1.68040 -0.00084 0.00000 -0.00477 -0.00451 1.67589 A15 2.03557 -0.00117 0.00000 -0.02535 -0.02698 2.00860 A16 0.96791 0.00145 0.00000 0.02747 0.02704 0.99495 A17 1.68040 -0.00084 0.00000 -0.00477 -0.00451 1.67589 A18 2.35664 0.00277 0.00000 0.06390 0.06342 2.42006 A19 2.12092 -0.00184 0.00000 -0.02677 -0.02804 2.09288 A20 2.06614 0.00159 0.00000 0.01565 0.01324 2.07938 A21 2.03557 -0.00117 0.00000 -0.02535 -0.02698 2.00860 A22 2.16159 -0.00215 0.00000 -0.03257 -0.03215 2.12944 A23 2.02850 0.00124 0.00000 0.01660 0.01646 2.04496 A24 2.02850 0.00124 0.00000 0.01660 0.01646 2.04496 A25 0.96791 0.00145 0.00000 0.02742 0.02704 0.99495 A26 1.68040 -0.00084 0.00000 -0.00477 -0.00451 1.67589 A27 2.35664 0.00277 0.00000 0.06391 0.06342 2.42006 A28 2.12092 -0.00184 0.00000 -0.02677 -0.02804 2.09288 A29 2.06614 0.00159 0.00000 0.01565 0.01324 2.07938 A30 2.03557 -0.00117 0.00000 -0.02534 -0.02698 2.00860 D1 0.88719 -0.00201 0.00000 -0.08988 -0.09022 0.79697 D2 -1.86075 -0.00330 0.00000 -0.09628 -0.09676 -1.95752 D3 3.10681 0.00089 0.00000 -0.01448 -0.01434 3.09247 D4 0.35886 -0.00040 0.00000 -0.02087 -0.02088 0.33798 D5 -0.41396 -0.00360 0.00000 -0.12919 -0.12857 -0.54253 D6 3.12128 -0.00490 0.00000 -0.13559 -0.13512 2.98616 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.97307 0.00217 0.00000 0.03930 0.03985 1.01292 D9 -1.44297 0.00219 0.00000 0.01295 0.01362 -1.42936 D10 1.44297 -0.00219 0.00000 -0.01295 -0.01362 1.42936 D11 -0.72555 -0.00002 0.00000 0.02635 0.02623 -0.69932 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.97307 -0.00217 0.00000 -0.03930 -0.03985 -1.01292 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72555 0.00002 0.00000 -0.02635 -0.02623 0.69932 D16 -0.88719 0.00201 0.00000 0.08984 0.09022 -0.79697 D17 -3.10681 -0.00089 0.00000 0.01444 0.01434 -3.09247 D18 0.41396 0.00360 0.00000 0.12919 0.12857 0.54253 D19 1.86075 0.00330 0.00000 0.09623 0.09676 1.95752 D20 -0.35886 0.00040 0.00000 0.02084 0.02088 -0.33798 D21 -3.12128 0.00490 0.00000 0.13559 0.13512 -2.98616 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97307 -0.00217 0.00000 -0.03932 -0.03985 -1.01292 D24 1.44297 -0.00219 0.00000 -0.01301 -0.01362 1.42936 D25 -1.44297 0.00219 0.00000 0.01301 0.01362 -1.42936 D26 0.72555 0.00002 0.00000 -0.02631 -0.02623 0.69932 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97307 0.00217 0.00000 0.03932 0.03985 1.01292 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72555 -0.00002 0.00000 0.02631 0.02623 -0.69932 D31 0.88719 -0.00201 0.00000 -0.08984 -0.09022 0.79697 D32 -1.86075 -0.00330 0.00000 -0.09623 -0.09676 -1.95752 D33 -0.41396 -0.00360 0.00000 -0.12919 -0.12857 -0.54253 D34 3.12128 -0.00490 0.00000 -0.13559 -0.13512 2.98616 D35 3.10681 0.00089 0.00000 -0.01444 -0.01434 3.09247 D36 0.35886 -0.00040 0.00000 -0.02084 -0.02088 0.33798 D37 -0.88719 0.00201 0.00000 0.08988 0.09022 -0.79697 D38 0.41396 0.00360 0.00000 0.12919 0.12857 0.54253 D39 -3.10681 -0.00089 0.00000 0.01448 0.01434 -3.09247 D40 1.86075 0.00330 0.00000 0.09628 0.09676 1.95752 D41 -3.12128 0.00490 0.00000 0.13559 0.13512 -2.98616 D42 -0.35886 0.00040 0.00000 0.02087 0.02088 -0.33798 Item Value Threshold Converged? Maximum Force 0.006801 0.000450 NO RMS Force 0.002249 0.000300 NO Maximum Displacement 0.144455 0.001800 NO RMS Displacement 0.044203 0.001200 NO Predicted change in Energy=-8.147948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534998 0.121119 -0.415505 2 6 0 -1.118117 -0.456208 0.774239 3 6 0 -0.158027 0.135026 1.581243 4 6 0 0.158027 -0.135026 -1.581243 5 6 0 1.118117 0.456208 -0.774239 6 6 0 1.534998 -0.121119 0.415505 7 1 0 -2.248700 -0.399255 -1.027874 8 1 0 -1.268666 -1.517307 0.885449 9 1 0 1.268666 1.517307 -0.885449 10 1 0 1.539592 -1.190183 0.519389 11 1 0 2.248700 0.399255 1.027874 12 1 0 -1.539592 1.190183 -0.519389 13 1 0 0.164049 -0.374886 2.470856 14 1 0 -0.069522 1.205031 1.612362 15 1 0 0.069522 -1.205031 -1.612362 16 1 0 -0.164049 0.374886 -2.470856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386574 0.000000 3 C 2.425540 1.386574 0.000000 4 C 2.071446 2.698146 3.189691 0.000000 5 C 2.698146 2.868976 2.698146 1.386574 0.000000 6 C 3.189691 2.698146 2.071446 2.425540 1.386574 7 H 1.074782 2.128162 3.385833 2.483620 3.483045 8 H 2.108994 1.077480 2.108994 3.167131 3.513695 9 H 3.167131 3.513695 3.167131 2.108994 1.077480 10 H 3.470827 2.768950 2.401171 2.726670 2.135817 11 H 4.059196 3.483045 2.483620 3.385833 2.128162 12 H 1.074109 2.135817 2.726670 2.401171 2.768950 13 H 3.385833 2.128162 1.074782 4.059196 3.483045 14 H 2.726670 2.135817 1.074109 3.470827 2.768950 15 H 2.401171 2.768950 3.470827 1.074109 2.135817 16 H 2.483620 3.483045 4.059196 1.074782 2.128162 6 7 8 9 10 6 C 0.000000 7 H 4.059196 0.000000 8 H 3.167131 2.423079 0.000000 9 H 2.108994 4.008161 4.333937 0.000000 10 H 1.074109 4.167823 2.850846 3.062266 0.000000 11 H 1.074782 5.009024 4.008161 2.423079 1.813203 12 H 3.470827 1.813203 3.062266 2.850846 4.028222 13 H 2.483620 4.250066 2.423079 4.008161 2.522906 14 H 2.401171 3.780661 3.062266 2.850846 3.085593 15 H 2.726670 2.522906 2.850846 3.062266 2.589534 16 H 3.385833 2.650898 4.008161 2.423079 3.780661 11 12 13 14 15 11 H 0.000000 12 H 4.167823 0.000000 13 H 2.650898 3.780661 0.000000 14 H 2.522906 2.589534 1.813203 0.000000 15 H 3.780661 3.085593 4.167823 4.028222 0.000000 16 H 4.250066 2.522906 5.009024 4.167823 1.813203 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 1.035723 -1.212770 2 6 0 -0.620889 1.293156 0.000000 3 6 0 0.000000 1.035723 1.212770 4 6 0 0.000000 -1.035723 -1.212770 5 6 0 0.620889 -1.293156 0.000000 6 6 0 0.000000 -1.035723 1.212770 7 1 0 -0.540863 1.210076 -2.125033 8 1 0 -1.696994 1.347577 0.000000 9 1 0 1.696994 -1.347577 0.000000 10 1 0 -1.068168 -1.113211 1.294767 11 1 0 0.540863 -1.210076 2.125033 12 1 0 1.068168 1.113211 -1.294767 13 1 0 -0.540863 1.210076 2.125033 14 1 0 1.068168 1.113211 1.294767 15 1 0 -1.068168 -1.113211 -1.294767 16 1 0 0.540863 -1.210076 -2.125033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453538 3.9787534 2.4419565 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 230.9108294456 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005856 Ang= 0.67 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) (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) = -231.617703885 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 0.007044298 0.000091527 -0.001069290 2 6 0.000620181 -0.001617392 -0.000416416 3 6 0.003502676 0.000055757 -0.006205002 4 6 -0.003502676 -0.000055757 0.006205002 5 6 -0.000620181 0.001617392 0.000416416 6 6 -0.007044298 -0.000091527 0.001069290 7 1 -0.000731632 0.001055576 -0.000177164 8 1 -0.003413222 0.001260249 0.002345004 9 1 0.003413222 -0.001260249 -0.002345004 10 1 0.003381320 0.000446597 -0.002222890 11 1 0.000731632 -0.001055576 0.000177164 12 1 -0.003381320 -0.000446597 0.002222890 13 1 -0.000101333 0.001061942 0.000736834 14 1 -0.003276634 -0.000445540 0.002374695 15 1 0.003276634 0.000445540 -0.002374695 16 1 0.000101333 -0.001061942 -0.000736834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044298 RMS 0.002581738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003461442 RMS 0.001300308 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 0.00823 0.01090 0.01417 0.01625 Eigenvalues --- 0.01835 0.02088 0.02107 0.02165 0.02553 Eigenvalues --- 0.02586 0.03133 0.03323 0.03457 0.05930 Eigenvalues --- 0.06153 0.08485 0.08847 0.08874 0.11132 Eigenvalues --- 0.11997 0.12639 0.13013 0.14872 0.14892 Eigenvalues --- 0.14892 0.18061 0.21267 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34532 0.34598 0.34622 0.35929 0.37359 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 0.24674 0.24674 0.22482 0.22482 0.22482 D15 D24 D10 D25 D9 1 0.22482 0.22330 0.22330 0.22330 0.22330 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9873 Tangent TS vect // Eig F Eigenval 1 R1 0.03040 -0.00651 0.00000 0.01417 2 R2 -0.65793 0.64747 0.00000 0.00823 3 R3 0.00178 0.00000 -0.00812 0.01090 4 R4 0.00131 0.00000 0.00000 0.00454 5 R5 -0.03040 0.00651 0.00000 0.01625 6 R6 0.00000 0.00000 -0.00250 0.01835 7 R7 0.65793 -0.64747 0.00000 0.02088 8 R8 -0.00178 0.00000 0.00000 0.02107 9 R9 -0.00131 0.00000 0.00000 0.02165 10 R10 -0.03040 0.00651 0.00000 0.02553 11 R11 -0.00131 0.00000 0.00191 0.02586 12 R12 -0.00178 0.00000 -0.00091 0.03133 13 R13 0.03040 -0.00651 0.00000 0.03323 14 R14 0.00000 0.00000 0.00000 0.03457 15 R15 0.00131 0.00000 0.00000 0.05930 16 R16 0.00178 0.00000 0.00617 0.06153 17 A1 0.07433 -0.07661 0.00000 0.08485 18 A2 0.00096 -0.01286 0.00000 0.08847 19 A3 -0.01107 0.00295 -0.00080 0.08874 20 A4 -0.01519 0.01795 0.00000 0.11132 21 A5 0.00483 0.01471 0.00000 0.11997 22 A6 -0.01672 0.01884 0.00000 0.12639 23 A7 0.00000 0.00000 0.00249 0.13013 24 A8 0.01105 0.00017 0.00000 0.14872 25 A9 -0.01105 -0.00017 0.00000 0.14892 26 A10 -0.07433 0.07661 0.00000 0.14892 27 A11 -0.00096 0.01286 0.00000 0.18061 28 A12 0.01107 -0.00295 -0.00497 0.21267 29 A13 0.01519 -0.01795 0.00000 0.34436 30 A14 -0.00483 -0.01471 0.00000 0.34436 31 A15 0.01672 -0.01884 0.00000 0.34436 32 A16 -0.07433 0.07661 0.00043 0.34438 33 A17 -0.00483 -0.01471 0.00000 0.34441 34 A18 0.01519 -0.01795 0.00000 0.34441 35 A19 0.01107 -0.00295 0.00000 0.34441 36 A20 -0.00096 0.01286 -0.00099 0.34532 37 A21 0.01672 -0.01884 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00118 0.34622 39 A23 -0.01105 -0.00017 0.00003 0.35929 40 A24 0.01105 0.00017 0.00000 0.37359 41 A25 0.07433 -0.07661 0.00000 0.39079 42 A26 0.00483 0.01471 0.00000 0.39079 43 A27 -0.01519 0.01795 0.000001000.00000 44 A28 -0.01107 0.00295 0.000001000.00000 45 A29 0.00096 -0.01286 0.000001000.00000 46 A30 -0.01672 0.01884 0.000001000.00000 47 D1 0.06232 -0.05903 0.000001000.00000 48 D2 0.06463 -0.05900 0.000001000.00000 49 D3 0.05629 -0.04561 0.000001000.00000 50 D4 0.05860 -0.04558 0.000001000.00000 51 D5 -0.00865 -0.02034 0.000001000.00000 52 D6 -0.00634 -0.02030 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03781 -0.01484 0.000001000.00000 55 D9 0.08749 -0.11022 0.000001000.00000 56 D10 -0.08749 0.11022 0.000001000.00000 57 D11 -0.04968 0.09538 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03781 0.01484 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04968 -0.09538 0.000001000.00000 62 D16 0.06232 -0.05903 0.000001000.00000 63 D17 0.05629 -0.04561 0.000001000.00000 64 D18 -0.00865 -0.02034 0.000001000.00000 65 D19 0.06463 -0.05900 0.000001000.00000 66 D20 0.05860 -0.04558 0.000001000.00000 67 D21 -0.00634 -0.02030 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03781 -0.01484 0.000001000.00000 70 D24 0.08749 -0.11022 0.000001000.00000 71 D25 -0.08749 0.11022 0.000001000.00000 72 D26 -0.04968 0.09538 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03781 0.01484 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04968 -0.09538 0.000001000.00000 77 D31 -0.06232 0.05903 0.000001000.00000 78 D32 -0.06463 0.05900 0.000001000.00000 79 D33 0.00865 0.02034 0.000001000.00000 80 D34 0.00634 0.02030 0.000001000.00000 81 D35 -0.05629 0.04561 0.000001000.00000 82 D36 -0.05860 0.04558 0.000001000.00000 83 D37 -0.06232 0.05903 0.000001000.00000 84 D38 0.00865 0.02034 0.000001000.00000 85 D39 -0.05629 0.04561 0.000001000.00000 86 D40 -0.06463 0.05900 0.000001000.00000 87 D41 0.00634 0.02030 0.000001000.00000 88 D42 -0.05860 0.04558 0.000001000.00000 RFO step: Lambda0=1.417154833D-02 Lambda=-5.23572330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06986020 RMS(Int)= 0.00321709 Iteration 2 RMS(Cart)= 0.00290836 RMS(Int)= 0.00152985 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00152985 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152985 ClnCor: largest displacement from symmetrization is 9.19D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62024 -0.00025 0.00000 0.00132 0.00129 2.62153 R2 6.02764 -0.00131 0.00000 0.00950 0.00952 6.03717 R3 2.03104 0.00008 0.00000 0.00150 0.00150 2.03255 R4 2.02977 -0.00065 0.00000 0.00022 0.00022 2.03000 R5 2.62024 -0.00025 0.00000 0.00132 0.00129 2.62153 R6 2.03614 -0.00052 0.00000 -0.00189 -0.00189 2.03425 R7 6.02764 -0.00131 0.00000 0.00952 0.00952 6.03717 R8 2.03104 0.00008 0.00000 0.00150 0.00150 2.03255 R9 2.02977 -0.00065 0.00000 0.00022 0.00022 2.03000 R10 2.62024 -0.00025 0.00000 0.00132 0.00129 2.62153 R11 2.02977 -0.00065 0.00000 0.00022 0.00022 2.03000 R12 2.03104 0.00008 0.00000 0.00150 0.00150 2.03255 R13 2.62024 -0.00025 0.00000 0.00132 0.00129 2.62153 R14 2.03614 -0.00052 0.00000 -0.00189 -0.00189 2.03425 R15 2.02977 -0.00065 0.00000 0.00022 0.00022 2.03000 R16 2.03104 0.00008 0.00000 0.00150 0.00150 2.03255 A1 0.99495 0.00140 0.00000 0.02737 0.02836 1.02331 A2 2.07938 0.00000 0.00000 0.00162 -0.00102 2.07836 A3 2.09288 -0.00077 0.00000 -0.04673 -0.05014 2.04274 A4 2.42006 0.00023 0.00000 0.04091 0.04007 2.46013 A5 1.67589 0.00077 0.00000 0.03311 0.03390 1.70979 A6 2.00860 -0.00060 0.00000 -0.02231 -0.02693 1.98167 A7 2.12944 -0.00346 0.00000 -0.04173 -0.04219 2.08724 A8 2.04496 0.00191 0.00000 0.03091 0.03050 2.07546 A9 2.04496 0.00191 0.00000 0.03091 0.03050 2.07546 A10 0.99495 0.00140 0.00000 0.02737 0.02836 1.02331 A11 2.07938 0.00000 0.00000 0.00162 -0.00102 2.07836 A12 2.09288 -0.00077 0.00000 -0.04673 -0.05014 2.04274 A13 2.42006 0.00023 0.00000 0.04091 0.04007 2.46013 A14 1.67589 0.00077 0.00000 0.03311 0.03390 1.70979 A15 2.00860 -0.00060 0.00000 -0.02231 -0.02693 1.98167 A16 0.99495 0.00140 0.00000 0.02737 0.02836 1.02331 A17 1.67589 0.00077 0.00000 0.03311 0.03390 1.70979 A18 2.42006 0.00023 0.00000 0.04091 0.04007 2.46013 A19 2.09288 -0.00077 0.00000 -0.04673 -0.05014 2.04274 A20 2.07938 0.00000 0.00000 0.00162 -0.00102 2.07836 A21 2.00860 -0.00060 0.00000 -0.02231 -0.02693 1.98167 A22 2.12944 -0.00346 0.00000 -0.04173 -0.04219 2.08724 A23 2.04496 0.00191 0.00000 0.03091 0.03050 2.07546 A24 2.04496 0.00191 0.00000 0.03091 0.03050 2.07546 A25 0.99495 0.00140 0.00000 0.02737 0.02836 1.02331 A26 1.67589 0.00077 0.00000 0.03311 0.03390 1.70979 A27 2.42006 0.00023 0.00000 0.04091 0.04007 2.46013 A28 2.09288 -0.00077 0.00000 -0.04673 -0.05014 2.04274 A29 2.07938 0.00000 0.00000 0.00162 -0.00102 2.07836 A30 2.00860 -0.00060 0.00000 -0.02231 -0.02693 1.98167 D1 0.79697 0.00103 0.00000 -0.00080 -0.00156 0.79541 D2 -1.95752 -0.00047 0.00000 -0.06674 -0.06753 -2.02505 D3 3.09247 0.00154 0.00000 0.05252 0.05160 -3.13912 D4 0.33798 0.00004 0.00000 -0.01342 -0.01437 0.32361 D5 -0.54253 -0.00171 0.00000 -0.10520 -0.10349 -0.64603 D6 2.98616 -0.00321 0.00000 -0.17114 -0.16946 2.81670 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01292 0.00187 0.00000 0.08809 0.08849 1.10141 D9 -1.42936 0.00135 0.00000 0.01126 0.01118 -1.41818 D10 1.42936 -0.00135 0.00000 -0.01126 -0.01118 1.41818 D11 -0.69932 0.00052 0.00000 0.07682 0.07731 -0.62200 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01292 -0.00187 0.00000 -0.08809 -0.08849 -1.10141 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69932 -0.00052 0.00000 -0.07682 -0.07731 0.62200 D16 -0.79697 -0.00103 0.00000 0.00080 0.00156 -0.79541 D17 -3.09247 -0.00154 0.00000 -0.05252 -0.05160 3.13912 D18 0.54253 0.00171 0.00000 0.10520 0.10349 0.64603 D19 1.95752 0.00047 0.00000 0.06674 0.06753 2.02505 D20 -0.33798 -0.00004 0.00000 0.01343 0.01437 -0.32361 D21 -2.98616 0.00321 0.00000 0.17114 0.16946 -2.81670 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.01292 -0.00187 0.00000 -0.08808 -0.08849 -1.10141 D24 1.42936 -0.00135 0.00000 -0.01126 -0.01118 1.41818 D25 -1.42936 0.00135 0.00000 0.01126 0.01118 -1.41818 D26 0.69932 -0.00052 0.00000 -0.07683 -0.07731 0.62200 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01292 0.00187 0.00000 0.08808 0.08849 1.10141 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69932 0.00052 0.00000 0.07683 0.07731 -0.62200 D31 0.79697 0.00103 0.00000 -0.00080 -0.00156 0.79541 D32 -1.95752 -0.00047 0.00000 -0.06674 -0.06753 -2.02505 D33 -0.54253 -0.00171 0.00000 -0.10520 -0.10349 -0.64603 D34 2.98616 -0.00321 0.00000 -0.17114 -0.16946 2.81670 D35 3.09247 0.00154 0.00000 0.05252 0.05160 -3.13912 D36 0.33798 0.00004 0.00000 -0.01343 -0.01437 0.32361 D37 -0.79697 -0.00103 0.00000 0.00080 0.00156 -0.79541 D38 0.54253 0.00171 0.00000 0.10520 0.10349 0.64603 D39 -3.09247 -0.00154 0.00000 -0.05252 -0.05160 3.13912 D40 1.95752 0.00047 0.00000 0.06674 0.06753 2.02505 D41 -2.98616 0.00321 0.00000 0.17114 0.16946 -2.81670 D42 -0.33798 -0.00004 0.00000 0.01342 0.01437 -0.32361 Item Value Threshold Converged? Maximum Force 0.003461 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.256684 0.001800 NO RMS Displacement 0.070219 0.001200 NO Predicted change in Energy=-3.231088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543322 0.123803 -0.392948 2 6 0 -1.146076 -0.475079 0.793651 3 6 0 -0.182086 0.137551 1.580981 4 6 0 0.182086 -0.137551 -1.580981 5 6 0 1.146076 0.475079 -0.793651 6 6 0 1.543322 -0.123803 0.392948 7 1 0 -2.292989 -0.357148 -0.995900 8 1 0 -1.353137 -1.520742 0.943725 9 1 0 1.353137 1.520742 -0.943725 10 1 0 1.609395 -1.195969 0.400649 11 1 0 2.292989 0.357148 0.995900 12 1 0 -1.609395 1.195969 -0.400649 13 1 0 0.118147 -0.332796 2.500491 14 1 0 -0.205353 1.210150 1.635354 15 1 0 0.205353 -1.210150 -1.635354 16 1 0 -0.118147 0.332796 -2.500491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387256 0.000000 3 C 2.397821 1.387256 0.000000 4 C 2.111104 2.741681 3.194731 0.000000 5 C 2.741681 2.945553 2.741681 1.387256 0.000000 6 C 3.194731 2.741681 2.111104 2.397821 1.387256 7 H 1.075577 2.128804 3.367633 2.552751 3.544104 8 H 2.127767 1.076479 2.127767 3.262555 3.639758 9 H 3.262555 3.639758 3.262555 2.127767 1.076479 10 H 3.508734 2.875196 2.526037 2.661638 2.105568 11 H 4.086640 3.544104 2.552751 3.367633 2.128804 12 H 1.074228 2.105568 2.661638 2.526037 2.875196 13 H 3.367633 2.128804 1.075577 4.086640 3.544104 14 H 2.661638 2.105568 1.074228 3.508734 2.875196 15 H 2.526037 2.875196 3.508734 1.074228 2.105568 16 H 2.552751 3.544104 4.086640 1.075577 2.128804 6 7 8 9 10 6 C 0.000000 7 H 4.086640 0.000000 8 H 3.262555 2.449370 0.000000 9 H 2.127767 4.101637 4.487428 0.000000 10 H 1.074228 4.228778 3.029357 3.041961 0.000000 11 H 1.075577 5.050611 4.101637 2.449370 1.798276 12 H 3.508734 1.798276 3.041961 3.029357 4.089506 13 H 2.552751 4.247224 2.449370 4.101637 2.716289 14 H 2.526037 3.706500 3.041961 3.029357 3.256872 15 H 2.661638 2.716289 3.029357 3.041961 2.473225 16 H 3.367633 2.733085 4.101637 2.449370 3.706500 11 12 13 14 15 11 H 0.000000 12 H 4.228778 0.000000 13 H 2.733085 3.706500 0.000000 14 H 2.716289 2.473225 1.798276 0.000000 15 H 3.706500 3.256872 4.228778 4.089506 0.000000 16 H 4.247224 2.716289 5.050611 4.228778 1.798276 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 1.055552 -1.198911 2 6 0 -0.644017 1.324505 0.000000 3 6 0 0.000000 1.055552 1.198911 4 6 0 0.000000 -1.055552 -1.198911 5 6 0 0.644017 -1.324505 0.000000 6 6 0 0.000000 -1.055552 1.198911 7 1 0 -0.506024 1.269401 -2.123612 8 1 0 -1.713303 1.448739 0.000000 9 1 0 1.713303 -1.448739 0.000000 10 1 0 -1.057958 -1.237954 1.236613 11 1 0 0.506024 -1.269401 2.123612 12 1 0 1.057958 1.237954 -1.236613 13 1 0 -0.506024 1.269401 2.123612 14 1 0 1.057958 1.237954 1.236613 15 1 0 -1.057958 -1.237954 -1.236613 16 1 0 0.506024 -1.269401 -2.123612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6207169 3.7741737 2.3927705 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 229.2400314766 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000683 Ang= -0.08 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) = -231.614667179 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0021 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 -0.002190691 -0.003752019 0.000160483 2 6 0.005077156 -0.002433211 -0.003484294 3 6 -0.000904235 -0.003739026 0.002025975 4 6 0.000904235 0.003739026 -0.002025975 5 6 -0.005077156 0.002433211 0.003484294 6 6 0.002190691 0.003752019 -0.000160483 7 1 0.001796251 -0.001047943 -0.001896955 8 1 0.001604043 0.000266245 -0.001108014 9 1 -0.001604043 -0.000266245 0.001108014 10 1 -0.005763615 -0.000935091 0.006018178 11 1 -0.001796251 0.001047943 0.001896955 12 1 0.005763615 0.000935091 -0.006018178 13 1 0.002418321 -0.001041660 -0.000994889 14 1 0.007667585 0.000954321 -0.003257230 15 1 -0.007667585 -0.000954321 0.003257230 16 1 -0.002418321 0.001041660 0.000994889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667585 RMS 0.003175331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012710331 RMS 0.004766266 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 --- -0.00296 0.00448 0.00839 0.01405 0.01596 Eigenvalues --- 0.01876 0.01982 0.01997 0.02225 0.02464 Eigenvalues --- 0.02770 0.03534 0.03684 0.05064 0.06001 Eigenvalues --- 0.08171 0.08567 0.08657 0.08869 0.10852 Eigenvalues --- 0.11691 0.12381 0.13086 0.15106 0.15107 Eigenvalues --- 0.15186 0.17970 0.24742 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34625 0.36746 0.37314 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: R7 R2 D21 D41 D6 1 0.33383 0.33383 -0.23743 -0.23743 0.23743 D34 D40 D19 D32 D2 1 0.23743 -0.19913 -0.19913 0.19913 0.19913 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9589 Tangent TS vect // Eig F Eigenval 1 R1 0.02920 -0.00624 0.00000 0.01405 2 R2 -0.65545 0.61909 0.00000 0.00448 3 R3 0.00177 0.00000 0.00000 0.00839 4 R4 0.00130 0.00000 -0.00665 -0.00296 5 R5 -0.02920 0.00624 0.00000 0.01596 6 R6 0.00000 0.00000 0.00112 0.01876 7 R7 0.65545 -0.61909 0.00000 0.01982 8 R8 -0.00177 0.00000 0.00000 0.01997 9 R9 -0.00130 0.00000 0.00000 0.02225 10 R10 -0.02920 0.00624 0.00117 0.02464 11 R11 -0.00130 0.00000 0.00000 0.02770 12 R12 -0.00177 0.00000 0.00000 0.03534 13 R13 0.02920 -0.00624 0.00000 0.03684 14 R14 0.00000 0.00000 -0.00793 0.05064 15 R15 0.00130 0.00000 0.00000 0.06001 16 R16 0.00177 0.00000 0.00000 0.08171 17 A1 0.07569 -0.07480 -0.01873 0.08567 18 A2 -0.00283 -0.02344 0.00000 0.08657 19 A3 -0.01679 -0.00405 -0.00189 0.08869 20 A4 -0.01693 0.02223 0.00000 0.10852 21 A5 0.01057 0.01984 0.00000 0.11691 22 A6 -0.01717 0.02000 0.00000 0.12381 23 A7 0.00000 0.00000 -0.00824 0.13086 24 A8 0.00858 0.00018 0.00000 0.15106 25 A9 -0.00858 -0.00018 0.00000 0.15107 26 A10 -0.07569 0.07480 0.00000 0.15186 27 A11 0.00283 0.02344 0.00000 0.17970 28 A12 0.01679 0.00405 0.03360 0.24742 29 A13 0.01693 -0.02223 0.00000 0.34436 30 A14 -0.01057 -0.01984 0.00000 0.34436 31 A15 0.01717 -0.02000 0.00000 0.34436 32 A16 -0.07569 0.07480 -0.00023 0.34438 33 A17 -0.01057 -0.01984 0.00000 0.34441 34 A18 0.01693 -0.02223 0.00000 0.34441 35 A19 0.01679 0.00405 0.00000 0.34441 36 A20 0.00283 0.02344 0.00053 0.34536 37 A21 0.01717 -0.02000 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00119 0.34625 39 A23 -0.00858 -0.00018 0.01835 0.36746 40 A24 0.00858 0.00018 0.00000 0.37314 41 A25 0.07569 -0.07480 0.00000 0.39079 42 A26 0.01057 0.01984 0.00000 0.39079 43 A27 -0.01693 0.02223 0.000001000.00000 44 A28 -0.01679 -0.00405 0.000001000.00000 45 A29 -0.00283 -0.02344 0.000001000.00000 46 A30 -0.01717 0.02000 0.000001000.00000 47 D1 0.06369 -0.05810 0.000001000.00000 48 D2 0.06527 -0.05806 0.000001000.00000 49 D3 0.05813 -0.03801 0.000001000.00000 50 D4 0.05971 -0.03798 0.000001000.00000 51 D5 -0.00659 -0.04248 0.000001000.00000 52 D6 -0.00501 -0.04244 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03784 0.00554 0.000001000.00000 55 D9 0.08990 -0.13432 0.000001000.00000 56 D10 -0.08990 0.13432 0.000001000.00000 57 D11 -0.05206 0.13987 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03784 -0.00554 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05206 -0.13987 0.000001000.00000 62 D16 0.06369 -0.05810 0.000001000.00000 63 D17 0.05813 -0.03801 0.000001000.00000 64 D18 -0.00659 -0.04248 0.000001000.00000 65 D19 0.06527 -0.05806 0.000001000.00000 66 D20 0.05971 -0.03798 0.000001000.00000 67 D21 -0.00501 -0.04244 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03784 0.00554 0.000001000.00000 70 D24 0.08990 -0.13432 0.000001000.00000 71 D25 -0.08990 0.13432 0.000001000.00000 72 D26 -0.05206 0.13987 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03784 -0.00554 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05206 -0.13987 0.000001000.00000 77 D31 -0.06369 0.05810 0.000001000.00000 78 D32 -0.06527 0.05806 0.000001000.00000 79 D33 0.00659 0.04248 0.000001000.00000 80 D34 0.00501 0.04244 0.000001000.00000 81 D35 -0.05813 0.03801 0.000001000.00000 82 D36 -0.05971 0.03798 0.000001000.00000 83 D37 -0.06369 0.05810 0.000001000.00000 84 D38 0.00659 0.04248 0.000001000.00000 85 D39 -0.05813 0.03801 0.000001000.00000 86 D40 -0.06527 0.05806 0.000001000.00000 87 D41 0.00501 0.04244 0.000001000.00000 88 D42 -0.05971 0.03798 0.000001000.00000 RFO step: Lambda0=1.405425337D-02 Lambda=-1.41949142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.06381954 RMS(Int)= 0.00206316 Iteration 2 RMS(Cart)= 0.00181758 RMS(Int)= 0.00080700 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00080699 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080699 ClnCor: largest displacement from symmetrization is 1.70D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00681 0.00000 0.01697 0.01553 2.63706 R2 6.03717 -0.01271 0.00000 -0.19750 -0.19620 5.84097 R3 2.03255 0.00028 0.00000 0.00215 0.00215 2.03470 R4 2.03000 0.00062 0.00000 0.00282 0.00282 2.03281 R5 2.62153 0.00681 0.00000 0.01697 0.01553 2.63706 R6 2.03425 -0.00072 0.00000 -0.00182 -0.00182 2.03243 R7 6.03717 -0.01271 0.00000 -0.19750 -0.19620 5.84097 R8 2.03255 0.00028 0.00000 0.00215 0.00215 2.03470 R9 2.03000 0.00062 0.00000 0.00282 0.00282 2.03281 R10 2.62153 0.00681 0.00000 0.01697 0.01553 2.63706 R11 2.03000 0.00062 0.00000 0.00282 0.00282 2.03281 R12 2.03255 0.00028 0.00000 0.00215 0.00215 2.03470 R13 2.62153 0.00681 0.00000 0.01697 0.01553 2.63706 R14 2.03425 -0.00072 0.00000 -0.00182 -0.00182 2.03243 R15 2.03000 0.00062 0.00000 0.00282 0.00282 2.03281 R16 2.03255 0.00028 0.00000 0.00215 0.00215 2.03470 A1 1.02331 -0.00890 0.00000 -0.01520 -0.01586 1.00745 A2 2.07836 0.00436 0.00000 -0.00665 -0.00505 2.07331 A3 2.04274 0.00258 0.00000 0.00003 -0.00026 2.04248 A4 2.46013 0.00258 0.00000 0.04446 0.04437 2.50451 A5 1.70979 -0.00161 0.00000 -0.00550 -0.00578 1.70401 A6 1.98167 -0.00100 0.00000 -0.01296 -0.01401 1.96766 A7 2.08724 0.00948 0.00000 0.00152 -0.00098 2.08627 A8 2.07546 -0.00508 0.00000 0.00099 0.00210 2.07756 A9 2.07546 -0.00508 0.00000 0.00099 0.00210 2.07756 A10 1.02331 -0.00890 0.00000 -0.01520 -0.01586 1.00745 A11 2.07836 0.00436 0.00000 -0.00665 -0.00505 2.07331 A12 2.04274 0.00258 0.00000 0.00003 -0.00026 2.04248 A13 2.46013 0.00258 0.00000 0.04446 0.04437 2.50451 A14 1.70979 -0.00161 0.00000 -0.00550 -0.00578 1.70401 A15 1.98167 -0.00100 0.00000 -0.01296 -0.01401 1.96766 A16 1.02331 -0.00890 0.00000 -0.01520 -0.01586 1.00745 A17 1.70979 -0.00161 0.00000 -0.00550 -0.00578 1.70401 A18 2.46013 0.00258 0.00000 0.04446 0.04437 2.50451 A19 2.04274 0.00258 0.00000 0.00003 -0.00026 2.04248 A20 2.07836 0.00436 0.00000 -0.00665 -0.00505 2.07331 A21 1.98167 -0.00100 0.00000 -0.01296 -0.01401 1.96766 A22 2.08724 0.00948 0.00000 0.00152 -0.00098 2.08627 A23 2.07546 -0.00508 0.00000 0.00099 0.00210 2.07756 A24 2.07546 -0.00508 0.00000 0.00099 0.00210 2.07756 A25 1.02331 -0.00890 0.00000 -0.01520 -0.01586 1.00745 A26 1.70979 -0.00161 0.00000 -0.00550 -0.00578 1.70401 A27 2.46013 0.00258 0.00000 0.04446 0.04437 2.50451 A28 2.04274 0.00258 0.00000 0.00003 -0.00026 2.04248 A29 2.07836 0.00436 0.00000 -0.00665 -0.00505 2.07331 A30 1.98167 -0.00100 0.00000 -0.01296 -0.01401 1.96766 D1 0.79541 -0.00610 0.00000 -0.07011 -0.07081 0.72460 D2 -2.02505 -0.00278 0.00000 -0.08241 -0.08256 -2.10760 D3 -3.13912 -0.00598 0.00000 -0.01811 -0.01895 3.12512 D4 0.32361 -0.00266 0.00000 -0.03042 -0.03069 0.29292 D5 -0.64603 0.00306 0.00000 -0.05383 -0.05382 -0.69985 D6 2.81670 0.00638 0.00000 -0.06613 -0.06556 2.75114 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10141 -0.00539 0.00000 -0.00572 -0.00590 1.09550 D9 -1.41818 -0.00421 0.00000 -0.04746 -0.04830 -1.46648 D10 1.41818 0.00421 0.00000 0.04746 0.04830 1.46648 D11 -0.62200 -0.00119 0.00000 0.04174 0.04240 -0.57961 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10141 0.00539 0.00000 0.00572 0.00590 -1.09550 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62200 0.00119 0.00000 -0.04174 -0.04240 0.57961 D16 -0.79541 0.00610 0.00000 0.07011 0.07081 -0.72460 D17 3.13912 0.00598 0.00000 0.01811 0.01895 -3.12512 D18 0.64603 -0.00306 0.00000 0.05383 0.05382 0.69985 D19 2.02505 0.00278 0.00000 0.08241 0.08256 2.10760 D20 -0.32361 0.00266 0.00000 0.03042 0.03069 -0.29292 D21 -2.81670 -0.00638 0.00000 0.06613 0.06556 -2.75114 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10141 0.00539 0.00000 0.00572 0.00590 -1.09550 D24 1.41818 0.00421 0.00000 0.04746 0.04830 1.46648 D25 -1.41818 -0.00421 0.00000 -0.04746 -0.04830 -1.46648 D26 0.62200 0.00119 0.00000 -0.04174 -0.04240 0.57961 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10141 -0.00539 0.00000 -0.00572 -0.00590 1.09550 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62200 -0.00119 0.00000 0.04174 0.04240 -0.57961 D31 0.79541 -0.00610 0.00000 -0.07011 -0.07081 0.72460 D32 -2.02505 -0.00278 0.00000 -0.08241 -0.08256 -2.10760 D33 -0.64603 0.00306 0.00000 -0.05383 -0.05382 -0.69985 D34 2.81670 0.00638 0.00000 -0.06613 -0.06556 2.75114 D35 -3.13912 -0.00598 0.00000 -0.01811 -0.01895 3.12512 D36 0.32361 -0.00266 0.00000 -0.03042 -0.03069 0.29292 D37 -0.79541 0.00610 0.00000 0.07011 0.07081 -0.72460 D38 0.64603 -0.00306 0.00000 0.05383 0.05382 0.69985 D39 3.13912 0.00598 0.00000 0.01811 0.01895 -3.12512 D40 2.02505 0.00278 0.00000 0.08241 0.08256 2.10760 D41 -2.81670 -0.00638 0.00000 0.06613 0.06556 -2.75114 D42 -0.32361 0.00266 0.00000 0.03042 0.03069 -0.29292 Item Value Threshold Converged? Maximum Force 0.012710 0.000450 NO RMS Force 0.004766 0.000300 NO Maximum Displacement 0.165555 0.001800 NO RMS Displacement 0.064229 0.001200 NO Predicted change in Energy=-7.181519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476003 0.098354 -0.447404 2 6 0 -1.101615 -0.486398 0.763069 3 6 0 -0.107094 0.112180 1.537653 4 6 0 0.107094 -0.112180 -1.537653 5 6 0 1.101615 0.486398 -0.763069 6 6 0 1.476003 -0.098354 0.447404 7 1 0 -2.233734 -0.381854 -1.042856 8 1 0 -1.360116 -1.513789 0.948489 9 1 0 1.360116 1.513789 -0.948489 10 1 0 1.547091 -1.171472 0.470516 11 1 0 2.233734 0.381854 1.042856 12 1 0 -1.547091 1.171472 -0.470516 13 1 0 0.183258 -0.357442 2.462028 14 1 0 -0.117745 1.185909 1.602179 15 1 0 0.117745 -1.185909 -1.602179 16 1 0 -0.183258 0.357442 -2.462028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395474 0.000000 3 C 2.411339 1.395474 0.000000 4 C 1.933692 2.625707 3.090909 0.000000 5 C 2.625707 2.851254 2.625707 1.395474 0.000000 6 C 3.090909 2.625707 1.933692 2.411339 1.395474 7 H 1.076717 2.134008 3.380192 2.407701 3.457845 8 H 2.135639 1.075517 2.135639 3.209068 3.604205 9 H 3.209068 3.604205 3.209068 2.135639 1.075517 10 H 3.405016 2.751464 2.350079 2.688574 2.113933 11 H 4.007917 3.457845 2.407701 3.380192 2.134008 12 H 1.075718 2.113933 2.688574 2.350079 2.751464 13 H 3.380192 2.134008 1.076717 4.007917 3.457845 14 H 2.688574 2.113933 1.075718 3.405016 2.751464 15 H 2.350079 2.751464 3.405016 1.075718 2.113933 16 H 2.407701 3.457845 4.007917 1.076717 2.134008 6 7 8 9 10 6 C 0.000000 7 H 4.007917 0.000000 8 H 3.209068 2.451518 0.000000 9 H 2.135639 4.064250 4.490481 0.000000 10 H 1.075718 4.148304 2.966056 3.042888 0.000000 11 H 1.076717 4.989160 4.064250 2.451518 1.792170 12 H 3.405016 1.792170 3.042888 2.966056 3.993606 13 H 2.407701 4.257542 2.451518 4.064250 2.547313 14 H 2.350079 3.732493 3.042888 2.966056 3.099933 15 H 2.688574 2.547313 2.966056 3.042888 2.517797 16 H 3.380192 2.600972 4.064250 2.451518 3.732493 11 12 13 14 15 11 H 0.000000 12 H 4.148304 0.000000 13 H 2.600972 3.732493 0.000000 14 H 2.547313 2.517797 1.792170 0.000000 15 H 3.732493 3.099933 4.148304 3.993606 0.000000 16 H 4.257542 2.547313 4.989160 4.148304 1.792170 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 0.966846 -1.205669 2 6 0 -0.629421 1.279157 0.000000 3 6 0 0.000000 0.966846 1.205669 4 6 0 0.000000 -0.966846 -1.205669 5 6 0 0.629421 -1.279157 0.000000 6 6 0 0.000000 -0.966846 1.205669 7 1 0 -0.503211 1.199184 -2.128771 8 1 0 -1.685352 1.483473 0.000000 9 1 0 1.685352 -1.483473 0.000000 10 1 0 -1.062116 -1.128852 1.258899 11 1 0 0.503211 -1.199184 2.128771 12 1 0 1.062116 1.128852 -1.258899 13 1 0 -0.503211 1.199184 2.128771 14 1 0 1.062116 1.128852 1.258899 15 1 0 -1.062116 -1.128852 -1.258899 16 1 0 0.503211 -1.199184 -2.128771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144620 4.2005792 2.5312586 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 233.5139768990 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002833 Ang= 0.32 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) = -231.617087071 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005905382 0.002406018 0.006057391 2 6 -0.005083350 -0.000870861 0.003511579 3 6 -0.007776376 0.002387121 0.003344259 4 6 0.007776376 -0.002387121 -0.003344259 5 6 0.005083350 0.000870861 -0.003511579 6 6 0.005905382 -0.002406018 -0.006057391 7 1 0.000505812 -0.001237705 0.000049338 8 1 0.003429807 -0.001061117 -0.002357828 9 1 -0.003429807 0.001061117 0.002357828 10 1 -0.001594191 0.000015121 0.002736304 11 1 -0.000505812 0.001237705 -0.000049338 12 1 0.001594191 -0.000015121 -0.002736304 13 1 0.000141729 -0.001241382 -0.000478619 14 1 0.003124297 0.000000333 -0.000517495 15 1 -0.003124297 -0.000000333 0.000517495 16 1 -0.000141729 0.001241382 0.000478619 ------------------------------------------------------------------- Cartesian Forces: Max 0.007776376 RMS 0.003133995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006750872 RMS 0.001868949 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 0.00758 0.00799 0.01315 0.01587 Eigenvalues --- 0.01781 0.01795 0.01969 0.02084 0.02279 Eigenvalues --- 0.02704 0.03378 0.03534 0.05935 0.06178 Eigenvalues --- 0.08220 0.08564 0.08788 0.09287 0.10970 Eigenvalues --- 0.11839 0.12488 0.13393 0.15162 0.15175 Eigenvalues --- 0.15843 0.18159 0.28225 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34626 0.37255 0.38654 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 0.26322 0.26322 0.22842 0.22842 0.22842 D30 D25 D9 D10 D24 1 0.22842 0.22698 0.22698 0.22698 0.22698 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9406 Tangent TS vect // Eig F Eigenval 1 R1 0.02894 -0.00572 0.00000 0.01315 2 R2 -0.65860 0.60521 0.00000 0.00758 3 R3 0.00178 0.00000 0.00536 0.00799 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02894 0.00572 0.00000 0.01587 6 R6 0.00000 0.00000 0.00000 0.01781 7 R7 0.65860 -0.60521 0.00000 0.01795 8 R8 -0.00178 0.00000 -0.00278 0.01969 9 R9 -0.00131 0.00000 0.00000 0.02084 10 R10 -0.02894 0.00572 0.00035 0.02279 11 R11 -0.00131 0.00000 0.00000 0.02704 12 R12 -0.00178 0.00000 0.00000 0.03378 13 R13 0.02894 -0.00572 0.00000 0.03534 14 R14 0.00000 0.00000 0.00797 0.05935 15 R15 0.00131 0.00000 0.00000 0.06178 16 R16 0.00178 0.00000 0.00000 0.08220 17 A1 0.07169 -0.06933 -0.00699 0.08564 18 A2 -0.00464 -0.02955 0.00000 0.08788 19 A3 -0.01630 -0.00643 0.00226 0.09287 20 A4 -0.01198 0.02404 0.00000 0.10970 21 A5 0.00893 0.01980 0.00000 0.11839 22 A6 -0.01713 0.01860 0.00000 0.12488 23 A7 0.00000 0.00000 0.00158 0.13393 24 A8 0.00943 0.00028 0.00000 0.15162 25 A9 -0.00943 -0.00028 0.00000 0.15175 26 A10 -0.07169 0.06933 0.00000 0.15843 27 A11 0.00464 0.02955 0.00000 0.18159 28 A12 0.01630 0.00643 -0.00684 0.28225 29 A13 0.01198 -0.02404 0.00000 0.34436 30 A14 -0.00893 -0.01980 0.00000 0.34436 31 A15 0.01713 -0.01860 0.00000 0.34436 32 A16 -0.07169 0.06933 0.00048 0.34440 33 A17 -0.00893 -0.01980 0.00000 0.34441 34 A18 0.01198 -0.02404 0.00000 0.34441 35 A19 0.01630 0.00643 0.00000 0.34441 36 A20 0.00464 0.02955 0.00092 0.34536 37 A21 0.01713 -0.01860 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00006 0.34626 39 A23 -0.00943 -0.00028 0.00000 0.37255 40 A24 0.00943 0.00028 -0.01015 0.38654 41 A25 0.07169 -0.06933 0.00000 0.39079 42 A26 0.00893 0.01980 0.00000 0.39079 43 A27 -0.01198 0.02404 0.000001000.00000 44 A28 -0.01630 -0.00643 0.000001000.00000 45 A29 -0.00464 -0.02955 0.000001000.00000 46 A30 -0.01713 0.01860 0.000001000.00000 47 D1 0.05973 -0.05296 0.000001000.00000 48 D2 0.06140 -0.05291 0.000001000.00000 49 D3 0.05592 -0.02306 0.000001000.00000 50 D4 0.05759 -0.02301 0.000001000.00000 51 D5 -0.00742 -0.04169 0.000001000.00000 52 D6 -0.00575 -0.04164 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03771 0.00830 0.000001000.00000 55 D9 0.09044 -0.15325 0.000001000.00000 56 D10 -0.09044 0.15325 0.000001000.00000 57 D11 -0.05273 0.16155 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03771 -0.00830 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05273 -0.16155 0.000001000.00000 62 D16 0.05973 -0.05296 0.000001000.00000 63 D17 0.05592 -0.02306 0.000001000.00000 64 D18 -0.00742 -0.04169 0.000001000.00000 65 D19 0.06140 -0.05291 0.000001000.00000 66 D20 0.05759 -0.02301 0.000001000.00000 67 D21 -0.00575 -0.04164 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03771 0.00830 0.000001000.00000 70 D24 0.09044 -0.15325 0.000001000.00000 71 D25 -0.09044 0.15325 0.000001000.00000 72 D26 -0.05273 0.16155 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03771 -0.00830 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05273 -0.16155 0.000001000.00000 77 D31 -0.05973 0.05296 0.000001000.00000 78 D32 -0.06140 0.05291 0.000001000.00000 79 D33 0.00742 0.04169 0.000001000.00000 80 D34 0.00575 0.04164 0.000001000.00000 81 D35 -0.05592 0.02306 0.000001000.00000 82 D36 -0.05759 0.02301 0.000001000.00000 83 D37 -0.05973 0.05296 0.000001000.00000 84 D38 0.00742 0.04169 0.000001000.00000 85 D39 -0.05592 0.02306 0.000001000.00000 86 D40 -0.06140 0.05291 0.000001000.00000 87 D41 0.00575 0.04164 0.000001000.00000 88 D42 -0.05759 0.02301 0.000001000.00000 RFO step: Lambda0=1.315135741D-02 Lambda=-4.63171717D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02776098 RMS(Int)= 0.00160197 Iteration 2 RMS(Cart)= 0.00115737 RMS(Int)= 0.00086397 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00086397 ClnCor: largest displacement from symmetrization is 4.62D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 -0.00315 0.00000 -0.00954 -0.01000 2.62707 R2 5.84097 0.00675 0.00000 0.11742 0.11782 5.95879 R3 2.03470 0.00017 0.00000 -0.00177 -0.00177 2.03293 R4 2.03281 -0.00006 0.00000 -0.00253 -0.00253 2.03028 R5 2.63706 -0.00315 0.00000 -0.00954 -0.01000 2.62707 R6 2.03243 -0.00022 0.00000 0.00089 0.00089 2.03332 R7 5.84097 0.00675 0.00000 0.11741 0.11782 5.95879 R8 2.03470 0.00017 0.00000 -0.00177 -0.00177 2.03293 R9 2.03281 -0.00006 0.00000 -0.00253 -0.00253 2.03028 R10 2.63706 -0.00315 0.00000 -0.00954 -0.01000 2.62707 R11 2.03281 -0.00006 0.00000 -0.00253 -0.00253 2.03028 R12 2.03470 0.00017 0.00000 -0.00177 -0.00177 2.03293 R13 2.63706 -0.00315 0.00000 -0.00954 -0.01000 2.62707 R14 2.03243 -0.00022 0.00000 0.00089 0.00089 2.03332 R15 2.03281 -0.00006 0.00000 -0.00253 -0.00253 2.03028 R16 2.03470 0.00017 0.00000 -0.00177 -0.00177 2.03293 A1 1.00745 0.00350 0.00000 -0.00193 -0.00136 1.00609 A2 2.07331 -0.00319 0.00000 0.00877 0.00851 2.08182 A3 2.04248 0.00209 0.00000 0.03151 0.03052 2.07300 A4 2.50451 -0.00173 0.00000 -0.04817 -0.04866 2.45584 A5 1.70401 -0.00027 0.00000 -0.01262 -0.01348 1.69053 A6 1.96766 0.00100 0.00000 0.02178 0.01869 1.98635 A7 2.08627 -0.00041 0.00000 0.02082 0.01984 2.10610 A8 2.07756 0.00005 0.00000 -0.01594 -0.01582 2.06174 A9 2.07756 0.00005 0.00000 -0.01594 -0.01582 2.06174 A10 1.00745 0.00350 0.00000 -0.00193 -0.00136 1.00609 A11 2.07331 -0.00319 0.00000 0.00877 0.00851 2.08182 A12 2.04248 0.00209 0.00000 0.03151 0.03052 2.07300 A13 2.50451 -0.00173 0.00000 -0.04817 -0.04866 2.45584 A14 1.70401 -0.00027 0.00000 -0.01262 -0.01348 1.69053 A15 1.96766 0.00100 0.00000 0.02178 0.01869 1.98635 A16 1.00745 0.00350 0.00000 -0.00193 -0.00136 1.00609 A17 1.70401 -0.00027 0.00000 -0.01262 -0.01348 1.69053 A18 2.50451 -0.00173 0.00000 -0.04817 -0.04866 2.45584 A19 2.04248 0.00209 0.00000 0.03151 0.03052 2.07300 A20 2.07331 -0.00319 0.00000 0.00877 0.00851 2.08182 A21 1.96766 0.00100 0.00000 0.02178 0.01869 1.98635 A22 2.08627 -0.00041 0.00000 0.02082 0.01984 2.10610 A23 2.07756 0.00005 0.00000 -0.01594 -0.01582 2.06174 A24 2.07756 0.00005 0.00000 -0.01594 -0.01582 2.06174 A25 1.00745 0.00350 0.00000 -0.00193 -0.00136 1.00609 A26 1.70401 -0.00027 0.00000 -0.01262 -0.01348 1.69053 A27 2.50451 -0.00173 0.00000 -0.04817 -0.04866 2.45584 A28 2.04248 0.00209 0.00000 0.03151 0.03052 2.07300 A29 2.07331 -0.00319 0.00000 0.00877 0.00851 2.08182 A30 1.96766 0.00100 0.00000 0.02178 0.01869 1.98635 D1 0.72460 0.00046 0.00000 0.04218 0.04193 0.76653 D2 -2.10760 0.00156 0.00000 0.08486 0.08477 -2.02283 D3 3.12512 -0.00009 0.00000 -0.01829 -0.01915 3.10597 D4 0.29292 0.00101 0.00000 0.02440 0.02369 0.31661 D5 -0.69985 0.00019 0.00000 0.08263 0.08328 -0.61657 D6 2.75114 0.00129 0.00000 0.12531 0.12612 2.87726 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09550 -0.00207 0.00000 -0.04611 -0.04567 1.04983 D9 -1.46648 -0.00021 0.00000 0.03664 0.03612 -1.43036 D10 1.46648 0.00021 0.00000 -0.03664 -0.03612 1.43036 D11 -0.57961 -0.00186 0.00000 -0.08274 -0.08179 -0.66140 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09550 0.00207 0.00000 0.04611 0.04567 -1.04983 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57961 0.00186 0.00000 0.08274 0.08179 0.66140 D16 -0.72460 -0.00046 0.00000 -0.04218 -0.04193 -0.76653 D17 -3.12512 0.00009 0.00000 0.01829 0.01915 -3.10597 D18 0.69985 -0.00019 0.00000 -0.08263 -0.08328 0.61657 D19 2.10760 -0.00156 0.00000 -0.08486 -0.08477 2.02283 D20 -0.29292 -0.00101 0.00000 -0.02440 -0.02369 -0.31661 D21 -2.75114 -0.00129 0.00000 -0.12531 -0.12612 -2.87726 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09550 0.00207 0.00000 0.04611 0.04567 -1.04983 D24 1.46648 0.00021 0.00000 -0.03664 -0.03612 1.43036 D25 -1.46648 -0.00021 0.00000 0.03664 0.03612 -1.43036 D26 0.57961 0.00186 0.00000 0.08275 0.08179 0.66140 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09550 -0.00207 0.00000 -0.04611 -0.04567 1.04983 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.57961 -0.00186 0.00000 -0.08275 -0.08179 -0.66140 D31 0.72460 0.00046 0.00000 0.04218 0.04193 0.76653 D32 -2.10760 0.00156 0.00000 0.08486 0.08477 -2.02283 D33 -0.69985 0.00019 0.00000 0.08263 0.08328 -0.61657 D34 2.75114 0.00129 0.00000 0.12531 0.12612 2.87726 D35 3.12512 -0.00009 0.00000 -0.01829 -0.01915 3.10597 D36 0.29292 0.00101 0.00000 0.02440 0.02369 0.31661 D37 -0.72460 -0.00046 0.00000 -0.04218 -0.04193 -0.76653 D38 0.69985 -0.00019 0.00000 -0.08263 -0.08328 0.61657 D39 -3.12512 0.00009 0.00000 0.01829 0.01915 -3.10597 D40 2.10760 -0.00156 0.00000 -0.08486 -0.08477 2.02283 D41 -2.75114 -0.00129 0.00000 -0.12531 -0.12612 -2.87726 D42 -0.29292 -0.00101 0.00000 -0.02440 -0.02369 -0.31661 Item Value Threshold Converged? Maximum Force 0.006751 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.080532 0.001800 NO RMS Displacement 0.027572 0.001200 NO Predicted change in Energy=-2.822018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514531 0.111349 -0.423736 2 6 0 -1.118119 -0.471797 0.774349 3 6 0 -0.142995 0.125202 1.565130 4 6 0 0.142995 -0.125202 -1.565130 5 6 0 1.118119 0.471797 -0.774349 6 6 0 1.514531 -0.111349 0.423736 7 1 0 -2.247067 -0.386632 -1.034232 8 1 0 -1.317501 -1.519191 0.919139 9 1 0 1.317501 1.519191 -0.919139 10 1 0 1.550734 -1.183060 0.490204 11 1 0 2.247067 0.386632 1.034232 12 1 0 -1.550734 1.183060 -0.490204 13 1 0 0.170489 -0.362214 2.471470 14 1 0 -0.100714 1.197705 1.612472 15 1 0 0.100714 -1.197705 -1.612472 16 1 0 -0.170489 0.362214 -2.471470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390183 0.000000 3 C 2.415966 1.390183 0.000000 4 C 2.026359 2.680243 3.153256 0.000000 5 C 2.680243 2.879166 2.680243 1.390183 0.000000 6 C 3.153256 2.680243 2.026359 2.415966 1.390183 7 H 1.075778 2.133715 3.383161 2.462234 3.482660 8 H 2.121508 1.075989 2.121508 3.201226 3.572699 9 H 3.201226 3.572699 3.201226 2.121508 1.075989 10 H 3.450599 2.776583 2.394939 2.706510 2.127158 11 H 4.043646 3.482660 2.462234 3.383161 2.133715 12 H 1.074380 2.127158 2.706510 2.394939 2.776583 13 H 3.383161 2.133715 1.075778 4.043646 3.482660 14 H 2.706510 2.127158 1.074380 3.450599 2.776583 15 H 2.394939 2.776583 3.450599 1.074380 2.127158 16 H 2.462234 3.482660 4.043646 1.075778 2.133715 6 7 8 9 10 6 C 0.000000 7 H 4.043646 0.000000 8 H 3.201226 2.441811 0.000000 9 H 2.121508 4.043705 4.422020 0.000000 10 H 1.074380 4.169112 2.919544 3.056601 0.000000 11 H 1.075778 5.007367 4.043705 2.441811 1.801327 12 H 3.450599 1.801327 3.056601 2.919544 4.022292 13 H 2.462234 4.258535 2.441811 4.043705 2.550348 14 H 2.394939 3.757925 3.056601 2.919544 3.107219 15 H 2.706510 2.550348 2.919544 3.056601 2.554217 16 H 3.383161 2.634122 4.043705 2.441811 3.757925 11 12 13 14 15 11 H 0.000000 12 H 4.169112 0.000000 13 H 2.634122 3.757925 0.000000 14 H 2.550348 2.554217 1.801327 0.000000 15 H 3.757925 3.107219 4.169112 4.022292 0.000000 16 H 4.258535 2.550348 5.007367 4.169112 1.801327 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 1.013180 -1.207983 2 6 0 -0.627352 1.295696 0.000000 3 6 0 0.000000 1.013180 1.207983 4 6 0 0.000000 -1.013180 -1.207983 5 6 0 0.627352 -1.295696 0.000000 6 6 0 0.000000 -1.013180 1.207983 7 1 0 -0.519277 1.210372 -2.129268 8 1 0 -1.696359 1.418073 0.000000 9 1 0 1.696359 -1.418073 0.000000 10 1 0 -1.065720 -1.130461 1.277108 11 1 0 0.519277 -1.210372 2.129268 12 1 0 1.065720 1.130461 -1.277108 13 1 0 -0.519277 1.210372 2.129268 14 1 0 1.065720 1.130461 1.277108 15 1 0 -1.065720 -1.130461 -1.277108 16 1 0 0.519277 -1.210372 -2.129268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5792048 4.0241011 2.4650977 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 231.5324465680 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000949 Ang= -0.11 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) = -231.619296428 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.001427963 0.000489803 0.001005823 2 6 -0.000103849 -0.000053272 0.000071986 3 6 -0.000435751 0.000470979 -0.001696751 4 6 0.000435751 -0.000470979 0.001696751 5 6 0.000103849 0.000053272 -0.000071986 6 6 -0.001427963 -0.000489803 -0.001005823 7 1 0.000062257 -0.000386520 0.000228381 8 1 -0.000099964 0.000071629 0.000068437 9 1 0.000099964 -0.000071629 -0.000068437 10 1 0.000155620 0.000089502 0.000005320 11 1 -0.000062257 0.000386520 -0.000228381 12 1 -0.000155620 -0.000089502 -0.000005320 13 1 -0.000188817 -0.000389055 -0.000135702 14 1 -0.000049759 -0.000088433 0.000148190 15 1 0.000049759 0.000088433 -0.000148190 16 1 0.000188817 0.000389055 0.000135702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696751 RMS 0.000543726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972572 RMS 0.000299181 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 0.00803 0.01214 0.01389 0.01610 Eigenvalues --- 0.01994 0.02009 0.02086 0.02159 0.02513 Eigenvalues --- 0.02623 0.03389 0.03499 0.05915 0.06000 Eigenvalues --- 0.08229 0.08259 0.08705 0.09103 0.10992 Eigenvalues --- 0.11871 0.12540 0.13448 0.14990 0.15006 Eigenvalues --- 0.15331 0.18092 0.28131 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34598 0.34624 0.37316 0.39079 Eigenvalues --- 0.39079 0.392691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25272 0.25272 0.22628 0.22628 0.22628 D15 D24 D10 D25 D9 1 0.22628 0.22465 0.22465 0.22465 0.22465 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9730 Tangent TS vect // Eig F Eigenval 1 R1 0.02959 -0.00642 0.00000 0.01389 2 R2 -0.65778 0.63373 0.00000 0.00803 3 R3 0.00178 0.00000 -0.00014 0.01214 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02959 0.00642 0.00000 0.01610 6 R6 0.00000 0.00000 0.00000 0.01994 7 R7 0.65778 -0.63373 0.00000 0.02009 8 R8 -0.00178 0.00000 -0.00054 0.02086 9 R9 -0.00131 0.00000 0.00000 0.02159 10 R10 -0.02959 0.00642 -0.00015 0.02513 11 R11 -0.00131 0.00000 0.00000 0.02623 12 R12 -0.00178 0.00000 0.00000 0.03389 13 R13 0.02959 -0.00642 0.00000 0.03499 14 R14 0.00000 0.00000 -0.00073 0.05915 15 R15 0.00131 0.00000 0.00000 0.06000 16 R16 0.00178 0.00000 -0.00116 0.08229 17 A1 0.07365 -0.07440 0.00000 0.08259 18 A2 -0.00132 -0.01881 0.00000 0.08705 19 A3 -0.01382 -0.00081 -0.00065 0.09103 20 A4 -0.01458 0.02079 0.00000 0.10992 21 A5 0.00674 0.01786 0.00000 0.11871 22 A6 -0.01687 0.01980 0.00000 0.12540 23 A7 0.00000 0.00000 0.00011 0.13448 24 A8 0.01032 0.00021 0.00000 0.14990 25 A9 -0.01032 -0.00021 0.00000 0.15006 26 A10 -0.07365 0.07440 0.00000 0.15331 27 A11 0.00132 0.01881 0.00000 0.18092 28 A12 0.01382 0.00081 -0.00035 0.28131 29 A13 0.01458 -0.02079 0.00000 0.34436 30 A14 -0.00674 -0.01786 0.00000 0.34436 31 A15 0.01687 -0.01980 0.00000 0.34436 32 A16 -0.07365 0.07440 0.00004 0.34440 33 A17 -0.00674 -0.01786 0.00000 0.34441 34 A18 0.01458 -0.02079 0.00000 0.34441 35 A19 0.01382 0.00081 0.00000 0.34441 36 A20 0.00132 0.01881 0.00003 0.34536 37 A21 0.01687 -0.01980 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00009 0.34624 39 A23 -0.01032 -0.00021 0.00000 0.37316 40 A24 0.01032 0.00021 0.00000 0.39079 41 A25 0.07365 -0.07440 0.00000 0.39079 42 A26 0.00674 0.01786 -0.00226 0.39269 43 A27 -0.01458 0.02079 0.000001000.00000 44 A28 -0.01382 -0.00081 0.000001000.00000 45 A29 -0.00132 -0.01881 0.000001000.00000 46 A30 -0.01687 0.01980 0.000001000.00000 47 D1 0.06137 -0.05702 0.000001000.00000 48 D2 0.06340 -0.05698 0.000001000.00000 49 D3 0.05672 -0.03824 0.000001000.00000 50 D4 0.05874 -0.03819 0.000001000.00000 51 D5 -0.00820 -0.03147 0.000001000.00000 52 D6 -0.00618 -0.03143 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03766 -0.00393 0.000001000.00000 55 D9 0.08894 -0.12586 0.000001000.00000 56 D10 -0.08894 0.12586 0.000001000.00000 57 D11 -0.05128 0.12193 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03766 0.00393 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05128 -0.12193 0.000001000.00000 62 D16 0.06137 -0.05702 0.000001000.00000 63 D17 0.05672 -0.03824 0.000001000.00000 64 D18 -0.00820 -0.03147 0.000001000.00000 65 D19 0.06340 -0.05698 0.000001000.00000 66 D20 0.05874 -0.03819 0.000001000.00000 67 D21 -0.00618 -0.03143 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03766 -0.00393 0.000001000.00000 70 D24 0.08894 -0.12586 0.000001000.00000 71 D25 -0.08894 0.12586 0.000001000.00000 72 D26 -0.05128 0.12193 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03766 0.00393 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05128 -0.12193 0.000001000.00000 77 D31 -0.06137 0.05702 0.000001000.00000 78 D32 -0.06340 0.05698 0.000001000.00000 79 D33 0.00820 0.03147 0.000001000.00000 80 D34 0.00618 0.03143 0.000001000.00000 81 D35 -0.05672 0.03824 0.000001000.00000 82 D36 -0.05874 0.03819 0.000001000.00000 83 D37 -0.06137 0.05702 0.000001000.00000 84 D38 0.00820 0.03147 0.000001000.00000 85 D39 -0.05672 0.03824 0.000001000.00000 86 D40 -0.06340 0.05698 0.000001000.00000 87 D41 0.00618 0.03143 0.000001000.00000 88 D42 -0.05874 0.03819 0.000001000.00000 RFO step: Lambda0=1.388574213D-02 Lambda=-5.99557889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280002 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 1.88D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 -0.00097 0.00000 -0.00298 -0.00298 2.62409 R2 5.95879 -0.00065 0.00000 -0.01583 -0.01584 5.94295 R3 2.03293 0.00001 0.00000 0.00015 0.00015 2.03308 R4 2.03028 -0.00008 0.00000 -0.00016 -0.00016 2.03013 R5 2.62707 -0.00097 0.00000 -0.00298 -0.00298 2.62409 R6 2.03332 -0.00004 0.00000 -0.00019 -0.00019 2.03314 R7 5.95879 -0.00065 0.00000 -0.01584 -0.01584 5.94295 R8 2.03293 0.00001 0.00000 0.00015 0.00015 2.03308 R9 2.03028 -0.00008 0.00000 -0.00016 -0.00016 2.03013 R10 2.62707 -0.00097 0.00000 -0.00298 -0.00298 2.62409 R11 2.03028 -0.00008 0.00000 -0.00016 -0.00016 2.03013 R12 2.03293 0.00001 0.00000 0.00015 0.00015 2.03308 R13 2.62707 -0.00097 0.00000 -0.00298 -0.00298 2.62409 R14 2.03332 -0.00004 0.00000 -0.00019 -0.00019 2.03314 R15 2.03028 -0.00008 0.00000 -0.00016 -0.00016 2.03013 R16 2.03293 0.00001 0.00000 0.00015 0.00015 2.03308 A1 1.00609 0.00051 0.00000 0.00265 0.00265 1.00874 A2 2.08182 -0.00049 0.00000 -0.00505 -0.00505 2.07676 A3 2.07300 0.00019 0.00000 0.00138 0.00137 2.07437 A4 2.45584 -0.00027 0.00000 0.00074 0.00074 2.45658 A5 1.69053 0.00004 0.00000 0.00159 0.00159 1.69211 A6 1.98635 0.00017 0.00000 0.00038 0.00037 1.98673 A7 2.10610 -0.00030 0.00000 -0.00463 -0.00463 2.10148 A8 2.06174 0.00015 0.00000 0.00178 0.00177 2.06351 A9 2.06174 0.00015 0.00000 0.00178 0.00177 2.06351 A10 1.00609 0.00051 0.00000 0.00265 0.00265 1.00874 A11 2.08182 -0.00049 0.00000 -0.00505 -0.00505 2.07676 A12 2.07300 0.00019 0.00000 0.00138 0.00137 2.07437 A13 2.45584 -0.00027 0.00000 0.00074 0.00074 2.45658 A14 1.69053 0.00004 0.00000 0.00159 0.00159 1.69211 A15 1.98635 0.00017 0.00000 0.00038 0.00037 1.98673 A16 1.00609 0.00051 0.00000 0.00265 0.00265 1.00874 A17 1.69053 0.00004 0.00000 0.00159 0.00159 1.69211 A18 2.45584 -0.00027 0.00000 0.00074 0.00074 2.45658 A19 2.07300 0.00019 0.00000 0.00138 0.00137 2.07437 A20 2.08182 -0.00049 0.00000 -0.00505 -0.00505 2.07676 A21 1.98635 0.00017 0.00000 0.00038 0.00037 1.98673 A22 2.10610 -0.00030 0.00000 -0.00463 -0.00463 2.10148 A23 2.06174 0.00015 0.00000 0.00178 0.00177 2.06351 A24 2.06174 0.00015 0.00000 0.00178 0.00177 2.06351 A25 1.00609 0.00051 0.00000 0.00265 0.00265 1.00874 A26 1.69053 0.00004 0.00000 0.00159 0.00159 1.69211 A27 2.45584 -0.00027 0.00000 0.00074 0.00074 2.45658 A28 2.07300 0.00019 0.00000 0.00138 0.00137 2.07437 A29 2.08182 -0.00049 0.00000 -0.00505 -0.00505 2.07676 A30 1.98635 0.00017 0.00000 0.00038 0.00037 1.98673 D1 0.76653 0.00010 0.00000 -0.00339 -0.00339 0.76314 D2 -2.02283 0.00008 0.00000 -0.00037 -0.00037 -2.02319 D3 3.10597 0.00003 0.00000 -0.00036 -0.00036 3.10561 D4 0.31661 0.00001 0.00000 0.00267 0.00266 0.31927 D5 -0.61657 -0.00016 0.00000 -0.00633 -0.00633 -0.62290 D6 2.87726 -0.00018 0.00000 -0.00331 -0.00331 2.87395 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04983 -0.00008 0.00000 -0.00001 -0.00001 1.04982 D9 -1.43036 -0.00010 0.00000 -0.00563 -0.00563 -1.43599 D10 1.43036 0.00010 0.00000 0.00563 0.00563 1.43599 D11 -0.66140 0.00001 0.00000 0.00562 0.00562 -0.65578 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04983 0.00008 0.00000 0.00001 0.00001 -1.04982 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.66140 -0.00001 0.00000 -0.00562 -0.00562 0.65578 D16 -0.76653 -0.00010 0.00000 0.00339 0.00339 -0.76314 D17 -3.10597 -0.00003 0.00000 0.00036 0.00036 -3.10561 D18 0.61657 0.00016 0.00000 0.00633 0.00633 0.62290 D19 2.02283 -0.00008 0.00000 0.00037 0.00037 2.02319 D20 -0.31661 -0.00001 0.00000 -0.00267 -0.00266 -0.31927 D21 -2.87726 0.00018 0.00000 0.00331 0.00331 -2.87395 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04983 0.00008 0.00000 0.00001 0.00001 -1.04982 D24 1.43036 0.00010 0.00000 0.00563 0.00563 1.43599 D25 -1.43036 -0.00010 0.00000 -0.00563 -0.00563 -1.43599 D26 0.66140 -0.00001 0.00000 -0.00562 -0.00562 0.65578 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04983 -0.00008 0.00000 -0.00001 -0.00001 1.04982 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.66140 0.00001 0.00000 0.00562 0.00562 -0.65578 D31 0.76653 0.00010 0.00000 -0.00339 -0.00339 0.76314 D32 -2.02283 0.00008 0.00000 -0.00037 -0.00037 -2.02319 D33 -0.61657 -0.00016 0.00000 -0.00633 -0.00633 -0.62290 D34 2.87726 -0.00018 0.00000 -0.00331 -0.00331 2.87395 D35 3.10597 0.00003 0.00000 -0.00036 -0.00036 3.10561 D36 0.31661 0.00001 0.00000 0.00267 0.00266 0.31927 D37 -0.76653 -0.00010 0.00000 0.00339 0.00339 -0.76314 D38 0.61657 0.00016 0.00000 0.00633 0.00633 0.62290 D39 -3.10597 -0.00003 0.00000 0.00036 0.00036 -3.10561 D40 2.02283 -0.00008 0.00000 0.00037 0.00037 2.02319 D41 -2.87726 0.00018 0.00000 0.00331 0.00331 -2.87395 D42 -0.31661 -0.00001 0.00000 -0.00267 -0.00266 -0.31927 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.007820 0.001800 NO RMS Displacement 0.002802 0.001200 NO Predicted change in Energy=-3.002791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510393 0.111151 -0.422989 2 6 0 -1.118261 -0.472458 0.774451 3 6 0 -0.142221 0.124969 1.560999 4 6 0 0.142221 -0.124969 -1.560999 5 6 0 1.118261 0.472458 -0.774451 6 6 0 1.510393 -0.111151 0.422989 7 1 0 -2.244329 -0.388306 -1.030732 8 1 0 -1.318722 -1.519442 0.919983 9 1 0 1.318722 1.519442 -0.919983 10 1 0 1.548263 -1.182718 0.489499 11 1 0 2.244329 0.388306 1.030732 12 1 0 -1.548263 1.182718 -0.489499 13 1 0 0.168202 -0.363940 2.467683 14 1 0 -0.100492 1.197341 1.609915 15 1 0 0.100492 -1.197341 -1.609915 16 1 0 -0.168202 0.363940 -2.467683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388607 0.000000 3 C 2.410040 1.388607 0.000000 4 C 2.020384 2.676545 3.144876 0.000000 5 C 2.676545 2.879930 2.676545 1.388607 0.000000 6 C 3.144876 2.676545 2.020384 2.410040 1.388607 7 H 1.075858 2.129271 3.376296 2.458892 3.480461 8 H 2.121119 1.075890 2.121119 3.199090 3.574585 9 H 3.199090 3.574585 3.199090 2.121119 1.075890 10 H 3.444141 2.774170 2.390794 2.701912 2.126518 11 H 4.035846 3.480461 2.458892 3.376296 2.129271 12 H 1.074297 2.126518 2.701912 2.390794 2.774170 13 H 3.376296 2.129271 1.075858 4.035846 3.480461 14 H 2.701912 2.126518 1.074297 3.444141 2.774170 15 H 2.390794 2.774170 3.444141 1.074297 2.126518 16 H 2.458892 3.480461 4.035846 1.075858 2.129271 6 7 8 9 10 6 C 0.000000 7 H 4.035846 0.000000 8 H 3.199090 2.437520 0.000000 9 H 2.121119 4.043155 4.424523 0.000000 10 H 1.074297 4.162444 2.918613 3.056304 0.000000 11 H 1.075858 5.000081 4.043155 2.437520 1.801543 12 H 3.444141 1.801543 3.056304 2.918613 4.017735 13 H 2.458892 4.249682 2.437520 4.043155 2.547190 14 H 2.390794 3.752776 3.056304 2.918613 3.104578 15 H 2.701912 2.547190 2.918613 3.056304 2.550253 16 H 3.376296 2.634579 4.043155 2.437520 3.752776 11 12 13 14 15 11 H 0.000000 12 H 4.162444 0.000000 13 H 2.634579 3.752776 0.000000 14 H 2.547190 2.550253 1.801543 0.000000 15 H 3.752776 3.104578 4.162444 4.017735 0.000000 16 H 4.249682 2.547190 5.000081 4.162444 1.801543 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 1.010192 -1.205020 2 6 0 -0.628202 1.295709 0.000000 3 6 0 0.000000 1.010192 1.205020 4 6 0 0.000000 -1.010192 -1.205020 5 6 0 0.628202 -1.295709 0.000000 6 6 0 0.000000 -1.010192 1.205020 7 1 0 -0.521095 1.209840 -2.124841 8 1 0 -1.696970 1.419293 0.000000 9 1 0 1.696970 -1.419293 0.000000 10 1 0 -1.065410 -1.128939 1.275127 11 1 0 0.521095 -1.209840 2.124841 12 1 0 1.065410 1.128939 -1.275127 13 1 0 -0.521095 1.209840 2.124841 14 1 0 1.065410 1.128939 1.275127 15 1 0 -1.065410 -1.128939 -1.275127 16 1 0 0.521095 -1.209840 -2.124841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978151 4.0326642 2.4735309 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 231.8337410540 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000102 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) = -231.619316010 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000361584 0.000374377 -0.000515542 2 6 0.000051910 -0.000228995 -0.000034203 3 6 0.000350906 0.000381573 0.000517640 4 6 -0.000350906 -0.000381573 -0.000517640 5 6 -0.000051910 0.000228995 0.000034203 6 6 0.000361584 -0.000374377 0.000515542 7 1 0.000053553 -0.000033621 -0.000234799 8 1 -0.000092059 0.000070302 0.000062995 9 1 0.000092059 -0.000070302 -0.000062995 10 1 0.000156973 0.000056452 -0.000046949 11 1 -0.000053553 0.000033621 0.000234799 12 1 -0.000156973 -0.000056452 0.000046949 13 1 0.000238715 -0.000031751 0.000033704 14 1 -0.000099310 -0.000055870 0.000130567 15 1 0.000099310 0.000055870 -0.000130567 16 1 -0.000238715 0.000031751 -0.000033704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517640 RMS 0.000234998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647059 RMS 0.000184926 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 0.00793 0.00801 0.01388 0.01612 Eigenvalues --- 0.01642 0.01987 0.02002 0.02160 0.02634 Eigenvalues --- 0.02647 0.03394 0.03510 0.06024 0.06180 Eigenvalues --- 0.08281 0.08356 0.08740 0.09726 0.10964 Eigenvalues --- 0.11845 0.12520 0.13699 0.14965 0.14982 Eigenvalues --- 0.15393 0.18090 0.28251 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34462 Eigenvalues --- 0.34549 0.34598 0.34624 0.37305 0.39079 Eigenvalues --- 0.39079 0.415521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25303 0.25303 0.22633 0.22633 0.22633 D11 D25 D9 D24 D10 1 0.22633 0.22469 0.22469 0.22469 0.22469 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9714 Tangent TS vect // Eig F Eigenval 1 R1 0.02953 -0.00645 0.00000 0.01388 2 R2 -0.65774 0.63229 -0.00012 0.00793 3 R3 0.00178 0.00000 0.00000 0.00801 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02953 0.00645 0.00000 0.01612 6 R6 0.00000 0.00000 0.00004 0.01642 7 R7 0.65774 -0.63229 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 -0.02953 0.00645 0.00000 0.02634 11 R11 -0.00131 0.00000 0.00011 0.02647 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02953 -0.00645 0.00000 0.03510 14 R14 0.00000 0.00000 0.00000 0.06024 15 R15 0.00131 0.00000 0.00015 0.06180 16 R16 0.00178 0.00000 0.00000 0.08281 17 A1 0.07375 -0.07436 -0.00008 0.08356 18 A2 -0.00158 -0.01943 0.00000 0.08740 19 A3 -0.01401 -0.00117 0.00056 0.09726 20 A4 -0.01443 0.02107 0.00000 0.10964 21 A5 0.00679 0.01810 0.00000 0.11845 22 A6 -0.01685 0.01982 0.00000 0.12520 23 A7 0.00000 0.00000 0.00050 0.13699 24 A8 0.01050 0.00021 0.00000 0.14965 25 A9 -0.01050 -0.00021 0.00000 0.14982 26 A10 -0.07375 0.07436 0.00000 0.15393 27 A11 0.00158 0.01943 0.00000 0.18090 28 A12 0.01401 0.00117 0.00002 0.28251 29 A13 0.01443 -0.02107 0.00000 0.34436 30 A14 -0.00679 -0.01810 0.00000 0.34436 31 A15 0.01685 -0.01982 0.00000 0.34436 32 A16 -0.07375 0.07436 0.00000 0.34441 33 A17 -0.00679 -0.01810 0.00000 0.34441 34 A18 0.01443 -0.02107 0.00000 0.34441 35 A19 0.01401 0.00117 0.00017 0.34462 36 A20 0.00158 0.01943 -0.00013 0.34549 37 A21 0.01685 -0.01982 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00009 0.34624 39 A23 -0.01050 -0.00021 0.00000 0.37305 40 A24 0.01050 0.00021 0.00000 0.39079 41 A25 0.07375 -0.07436 0.00000 0.39079 42 A26 0.00679 0.01810 0.00153 0.41552 43 A27 -0.01443 0.02107 0.000001000.00000 44 A28 -0.01401 -0.00117 0.000001000.00000 45 A29 -0.00158 -0.01943 0.000001000.00000 46 A30 -0.01685 0.01982 0.000001000.00000 47 D1 0.06143 -0.05697 0.000001000.00000 48 D2 0.06352 -0.05693 0.000001000.00000 49 D3 0.05658 -0.03716 0.000001000.00000 50 D4 0.05867 -0.03711 0.000001000.00000 51 D5 -0.00826 -0.03207 0.000001000.00000 52 D6 -0.00617 -0.03203 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03759 -0.00314 0.000001000.00000 55 D9 0.08897 -0.12742 0.000001000.00000 56 D10 -0.08897 0.12742 0.000001000.00000 57 D11 -0.05138 0.12428 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03759 0.00314 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05138 -0.12428 0.000001000.00000 62 D16 0.06143 -0.05697 0.000001000.00000 63 D17 0.05658 -0.03716 0.000001000.00000 64 D18 -0.00826 -0.03207 0.000001000.00000 65 D19 0.06352 -0.05693 0.000001000.00000 66 D20 0.05867 -0.03711 0.000001000.00000 67 D21 -0.00617 -0.03203 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03759 -0.00314 0.000001000.00000 70 D24 0.08897 -0.12742 0.000001000.00000 71 D25 -0.08897 0.12742 0.000001000.00000 72 D26 -0.05138 0.12428 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03759 0.00314 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05138 -0.12428 0.000001000.00000 77 D31 -0.06143 0.05697 0.000001000.00000 78 D32 -0.06352 0.05693 0.000001000.00000 79 D33 0.00826 0.03207 0.000001000.00000 80 D34 0.00617 0.03203 0.000001000.00000 81 D35 -0.05658 0.03716 0.000001000.00000 82 D36 -0.05867 0.03711 0.000001000.00000 83 D37 -0.06143 0.05697 0.000001000.00000 84 D38 0.00826 0.03207 0.000001000.00000 85 D39 -0.05658 0.03716 0.000001000.00000 86 D40 -0.06352 0.05693 0.000001000.00000 87 D41 0.00617 0.03203 0.000001000.00000 88 D42 -0.05867 0.03711 0.000001000.00000 RFO step: Lambda0=1.388262018D-02 Lambda=-1.37126478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168215 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 1.50D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 0.00065 0.00000 0.00233 0.00233 2.62642 R2 5.94295 0.00013 0.00000 -0.00015 -0.00015 5.94280 R3 2.03308 0.00011 0.00000 0.00042 0.00042 2.03350 R4 2.03013 -0.00005 0.00000 -0.00008 -0.00008 2.03005 R5 2.62409 0.00065 0.00000 0.00233 0.00233 2.62642 R6 2.03314 -0.00004 0.00000 -0.00018 -0.00018 2.03295 R7 5.94295 0.00013 0.00000 -0.00016 -0.00015 5.94280 R8 2.03308 0.00011 0.00000 0.00042 0.00042 2.03350 R9 2.03013 -0.00005 0.00000 -0.00008 -0.00008 2.03005 R10 2.62409 0.00065 0.00000 0.00233 0.00233 2.62642 R11 2.03013 -0.00005 0.00000 -0.00008 -0.00008 2.03005 R12 2.03308 0.00011 0.00000 0.00042 0.00042 2.03350 R13 2.62409 0.00065 0.00000 0.00233 0.00233 2.62642 R14 2.03314 -0.00004 0.00000 -0.00018 -0.00018 2.03295 R15 2.03013 -0.00005 0.00000 -0.00008 -0.00008 2.03005 R16 2.03308 0.00011 0.00000 0.00042 0.00042 2.03350 A1 1.00874 -0.00035 0.00000 -0.00069 -0.00069 1.00805 A2 2.07676 0.00025 0.00000 0.00029 0.00029 2.07706 A3 2.07437 -0.00004 0.00000 -0.00105 -0.00105 2.07332 A4 2.45658 -0.00005 0.00000 -0.00029 -0.00029 2.45629 A5 1.69211 0.00019 0.00000 0.00217 0.00217 1.69429 A6 1.98673 -0.00011 0.00000 -0.00062 -0.00062 1.98611 A7 2.10148 0.00001 0.00000 0.00040 0.00040 2.10188 A8 2.06351 -0.00001 0.00000 -0.00026 -0.00026 2.06325 A9 2.06351 -0.00001 0.00000 -0.00026 -0.00026 2.06325 A10 1.00874 -0.00035 0.00000 -0.00069 -0.00069 1.00805 A11 2.07676 0.00025 0.00000 0.00029 0.00029 2.07706 A12 2.07437 -0.00004 0.00000 -0.00105 -0.00105 2.07332 A13 2.45658 -0.00005 0.00000 -0.00029 -0.00029 2.45629 A14 1.69211 0.00019 0.00000 0.00217 0.00217 1.69429 A15 1.98673 -0.00011 0.00000 -0.00062 -0.00062 1.98611 A16 1.00874 -0.00035 0.00000 -0.00069 -0.00069 1.00805 A17 1.69211 0.00019 0.00000 0.00217 0.00217 1.69429 A18 2.45658 -0.00005 0.00000 -0.00029 -0.00029 2.45629 A19 2.07437 -0.00004 0.00000 -0.00105 -0.00105 2.07332 A20 2.07676 0.00025 0.00000 0.00029 0.00029 2.07706 A21 1.98673 -0.00011 0.00000 -0.00062 -0.00062 1.98611 A22 2.10148 0.00001 0.00000 0.00040 0.00040 2.10188 A23 2.06351 -0.00001 0.00000 -0.00026 -0.00026 2.06325 A24 2.06351 -0.00001 0.00000 -0.00026 -0.00026 2.06325 A25 1.00874 -0.00035 0.00000 -0.00069 -0.00069 1.00805 A26 1.69211 0.00019 0.00000 0.00217 0.00217 1.69429 A27 2.45658 -0.00005 0.00000 -0.00029 -0.00029 2.45629 A28 2.07437 -0.00004 0.00000 -0.00105 -0.00105 2.07332 A29 2.07676 0.00025 0.00000 0.00029 0.00029 2.07706 A30 1.98673 -0.00011 0.00000 -0.00062 -0.00062 1.98611 D1 0.76314 0.00005 0.00000 -0.00162 -0.00162 0.76152 D2 -2.02319 0.00005 0.00000 -0.00118 -0.00118 -2.02438 D3 3.10561 -0.00016 0.00000 -0.00217 -0.00217 3.10343 D4 0.31927 -0.00016 0.00000 -0.00174 -0.00174 0.31753 D5 -0.62290 -0.00001 0.00000 -0.00489 -0.00489 -0.62779 D6 2.87395 -0.00001 0.00000 -0.00445 -0.00445 2.86949 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04982 0.00010 0.00000 0.00254 0.00254 1.05236 D9 -1.43599 0.00003 0.00000 -0.00017 -0.00017 -1.43616 D10 1.43599 -0.00003 0.00000 0.00017 0.00017 1.43616 D11 -0.65578 0.00007 0.00000 0.00271 0.00271 -0.65308 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04982 -0.00010 0.00000 -0.00254 -0.00254 -1.05236 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65578 -0.00007 0.00000 -0.00271 -0.00271 0.65308 D16 -0.76314 -0.00005 0.00000 0.00162 0.00162 -0.76152 D17 -3.10561 0.00016 0.00000 0.00217 0.00217 -3.10343 D18 0.62290 0.00001 0.00000 0.00489 0.00489 0.62779 D19 2.02319 -0.00005 0.00000 0.00118 0.00118 2.02438 D20 -0.31927 0.00016 0.00000 0.00174 0.00174 -0.31753 D21 -2.87395 0.00001 0.00000 0.00445 0.00445 -2.86949 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04982 -0.00010 0.00000 -0.00254 -0.00254 -1.05236 D24 1.43599 -0.00003 0.00000 0.00017 0.00017 1.43616 D25 -1.43599 0.00003 0.00000 -0.00017 -0.00017 -1.43616 D26 0.65578 -0.00007 0.00000 -0.00271 -0.00271 0.65308 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.04982 0.00010 0.00000 0.00254 0.00254 1.05236 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65578 0.00007 0.00000 0.00271 0.00271 -0.65308 D31 0.76314 0.00005 0.00000 -0.00162 -0.00162 0.76152 D32 -2.02319 0.00005 0.00000 -0.00118 -0.00118 -2.02438 D33 -0.62290 -0.00001 0.00000 -0.00489 -0.00489 -0.62779 D34 2.87395 -0.00001 0.00000 -0.00445 -0.00445 2.86949 D35 3.10561 -0.00016 0.00000 -0.00217 -0.00217 3.10343 D36 0.31927 -0.00016 0.00000 -0.00174 -0.00174 0.31753 D37 -0.76314 -0.00005 0.00000 0.00162 0.00162 -0.76152 D38 0.62290 0.00001 0.00000 0.00489 0.00489 0.62779 D39 -3.10561 0.00016 0.00000 0.00217 0.00217 -3.10343 D40 2.02319 -0.00005 0.00000 0.00118 0.00118 2.02438 D41 -2.87395 0.00001 0.00000 0.00445 0.00445 -2.86949 D42 -0.31927 0.00016 0.00000 0.00174 0.00174 -0.31753 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.005244 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-6.859666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509807 0.111382 -0.424865 2 6 0 -1.118054 -0.471870 0.774304 3 6 0 -0.140261 0.125215 1.561116 4 6 0 0.140261 -0.125215 -1.561116 5 6 0 1.118054 0.471870 -0.774304 6 6 0 1.509807 -0.111382 0.424865 7 1 0 -2.243161 -0.388624 -1.033254 8 1 0 -1.319738 -1.518401 0.920676 9 1 0 1.319738 1.518401 -0.920676 10 1 0 1.550186 -1.182889 0.490183 11 1 0 2.243161 0.388624 1.033254 12 1 0 -1.550186 1.182889 -0.490183 13 1 0 0.170976 -0.364241 2.467491 14 1 0 -0.100538 1.197531 1.611954 15 1 0 0.100538 -1.197531 -1.611954 16 1 0 -0.170976 0.364241 -2.467491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389842 0.000000 3 C 2.412460 1.389842 0.000000 4 C 2.017367 2.675390 3.144795 0.000000 5 C 2.675390 2.879064 2.675390 1.389842 0.000000 6 C 3.144795 2.675390 2.017367 2.412460 1.389842 7 H 1.076082 2.130743 3.378901 2.455346 3.479263 8 H 2.121980 1.075792 2.121980 3.198727 3.574488 9 H 3.198727 3.574488 3.198727 2.121980 1.075792 10 H 3.446159 2.775928 2.390741 2.704513 2.126945 11 H 4.035808 3.479263 2.455346 3.378901 2.130743 12 H 1.074255 2.126945 2.704513 2.390741 2.775928 13 H 3.378901 2.130743 1.076082 4.035808 3.479263 14 H 2.704513 2.126945 1.074255 3.446159 2.775928 15 H 2.390741 2.775928 3.446159 1.074255 2.126945 16 H 2.455346 3.479263 4.035808 1.076082 2.130743 6 7 8 9 10 6 C 0.000000 7 H 4.035808 0.000000 8 H 3.198727 2.438637 0.000000 9 H 2.121980 4.042730 4.424881 0.000000 10 H 1.074255 4.164277 2.921362 3.056239 0.000000 11 H 1.076082 5.000166 4.042730 2.438637 1.801331 12 H 3.446159 1.801331 3.056239 2.921362 4.021235 13 H 2.455346 4.252513 2.438637 4.042730 2.546006 14 H 2.390741 3.755509 3.056239 2.921362 3.106390 15 H 2.704513 2.546006 2.921362 3.056239 2.553562 16 H 3.378901 2.630170 4.042730 2.438637 3.755509 11 12 13 14 15 11 H 0.000000 12 H 4.164277 0.000000 13 H 2.630170 3.755509 0.000000 14 H 2.546006 2.553562 1.801331 0.000000 15 H 3.755509 3.106390 4.164277 4.021235 0.000000 16 H 4.252513 2.546006 5.000166 4.164277 1.801331 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 1.008684 -1.206230 2 6 0 -0.628124 1.295265 0.000000 3 6 0 0.000000 1.008684 1.206230 4 6 0 0.000000 -1.008684 -1.206230 5 6 0 0.628124 -1.295265 0.000000 6 6 0 0.000000 -1.008684 1.206230 7 1 0 -0.521623 1.207211 -2.126257 8 1 0 -1.696668 1.419933 0.000000 9 1 0 1.696668 -1.419933 0.000000 10 1 0 -1.064982 -1.130588 1.276781 11 1 0 0.521623 -1.207211 2.126257 12 1 0 1.064982 1.130588 -1.276781 13 1 0 -0.521623 1.207211 2.126257 14 1 0 1.064982 1.130588 1.276781 15 1 0 -1.064982 -1.130588 -1.276781 16 1 0 0.521623 -1.207211 -2.126257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906011 4.0386778 2.4734904 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 231.7980235952 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000106 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) = -231.619319839 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000119536 -0.000089951 0.000448210 2 6 0.000176253 0.000252440 -0.000123303 3 6 -0.000460834 -0.000093399 -0.000046706 4 6 0.000460834 0.000093399 0.000046706 5 6 -0.000176253 -0.000252440 0.000123303 6 6 0.000119536 0.000089951 -0.000448210 7 1 0.000062883 -0.000019820 0.000025234 8 1 0.000015228 -0.000029451 -0.000010296 9 1 -0.000015228 0.000029451 0.000010296 10 1 -0.000012334 -0.000015457 0.000091593 11 1 -0.000062883 0.000019820 -0.000025234 12 1 0.000012334 0.000015457 -0.000091593 13 1 -0.000001106 -0.000020466 -0.000067556 14 1 0.000089893 0.000016241 0.000020876 15 1 -0.000089893 -0.000016241 -0.000020876 16 1 0.000001106 0.000020466 0.000067556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460834 RMS 0.000156161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365444 RMS 0.000095800 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 --- 0.00104 0.00457 0.00799 0.01386 0.01612 Eigenvalues --- 0.01974 0.01984 0.01999 0.02159 0.02573 Eigenvalues --- 0.02638 0.03394 0.03517 0.06027 0.06239 Eigenvalues --- 0.08129 0.08288 0.08748 0.09863 0.10959 Eigenvalues --- 0.11841 0.12516 0.13326 0.14964 0.14981 Eigenvalues --- 0.15405 0.18096 0.28402 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34468 Eigenvalues --- 0.34556 0.34598 0.34629 0.37308 0.39079 Eigenvalues --- 0.39079 0.444371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D21 D41 D6 D34 D19 1 -0.29924 -0.29924 0.29924 0.29924 -0.24046 D40 D2 D32 D18 D38 1 -0.24046 0.24046 0.24046 -0.18158 -0.18158 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9711 Tangent TS vect // Eig F Eigenval 1 R1 0.02949 -0.00643 0.00000 0.01386 2 R2 -0.65789 0.63231 0.00000 0.00457 3 R3 0.00178 0.00000 0.00000 0.00799 4 R4 0.00131 0.00000 0.00002 0.00104 5 R5 -0.02949 0.00643 0.00000 0.01612 6 R6 0.00000 0.00000 0.00011 0.01974 7 R7 0.65789 -0.63231 0.00000 0.01984 8 R8 -0.00178 0.00000 0.00000 0.01999 9 R9 -0.00131 0.00000 0.00000 0.02159 10 R10 -0.02949 0.00643 -0.00004 0.02573 11 R11 -0.00131 0.00000 0.00000 0.02638 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02949 -0.00643 0.00000 0.03517 14 R14 0.00000 0.00000 0.00000 0.06027 15 R15 0.00131 0.00000 0.00023 0.06239 16 R16 0.00178 0.00000 -0.00006 0.08129 17 A1 0.07360 -0.07419 0.00000 0.08288 18 A2 -0.00148 -0.01950 0.00000 0.08748 19 A3 -0.01416 -0.00129 -0.00013 0.09863 20 A4 -0.01432 0.02109 0.00000 0.10959 21 A5 0.00688 0.01807 0.00000 0.11841 22 A6 -0.01690 0.01972 0.00000 0.12516 23 A7 0.00000 0.00000 0.00013 0.13326 24 A8 0.01055 0.00021 0.00000 0.14964 25 A9 -0.01055 -0.00021 0.00000 0.14981 26 A10 -0.07360 0.07419 0.00000 0.15405 27 A11 0.00148 0.01950 0.00000 0.18096 28 A12 0.01416 0.00129 0.00018 0.28402 29 A13 0.01432 -0.02109 0.00000 0.34436 30 A14 -0.00688 -0.01807 0.00000 0.34436 31 A15 0.01690 -0.01972 0.00000 0.34436 32 A16 -0.07360 0.07419 0.00000 0.34441 33 A17 -0.00688 -0.01807 0.00000 0.34441 34 A18 0.01432 -0.02109 0.00000 0.34441 35 A19 0.01416 0.00129 -0.00004 0.34468 36 A20 0.00148 0.01950 0.00004 0.34556 37 A21 0.01690 -0.01972 0.00000 0.34598 38 A22 0.00000 0.00000 0.00003 0.34629 39 A23 -0.01055 -0.00021 0.00000 0.37308 40 A24 0.01055 0.00021 0.00000 0.39079 41 A25 0.07360 -0.07419 0.00000 0.39079 42 A26 0.00688 0.01807 -0.00082 0.44437 43 A27 -0.01432 0.02109 0.000001000.00000 44 A28 -0.01416 -0.00129 0.000001000.00000 45 A29 -0.00148 -0.01950 0.000001000.00000 46 A30 -0.01690 0.01972 0.000001000.00000 47 D1 0.06128 -0.05682 0.000001000.00000 48 D2 0.06338 -0.05678 0.000001000.00000 49 D3 0.05649 -0.03690 0.000001000.00000 50 D4 0.05859 -0.03685 0.000001000.00000 51 D5 -0.00824 -0.03233 0.000001000.00000 52 D6 -0.00614 -0.03229 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03750 -0.00270 0.000001000.00000 55 D9 0.08887 -0.12732 0.000001000.00000 56 D10 -0.08887 0.12732 0.000001000.00000 57 D11 -0.05137 0.12462 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03750 0.00270 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05137 -0.12462 0.000001000.00000 62 D16 0.06128 -0.05682 0.000001000.00000 63 D17 0.05649 -0.03690 0.000001000.00000 64 D18 -0.00824 -0.03233 0.000001000.00000 65 D19 0.06338 -0.05678 0.000001000.00000 66 D20 0.05859 -0.03685 0.000001000.00000 67 D21 -0.00614 -0.03229 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03750 -0.00270 0.000001000.00000 70 D24 0.08887 -0.12732 0.000001000.00000 71 D25 -0.08887 0.12732 0.000001000.00000 72 D26 -0.05137 0.12462 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03750 0.00270 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05137 -0.12462 0.000001000.00000 77 D31 -0.06128 0.05682 0.000001000.00000 78 D32 -0.06338 0.05678 0.000001000.00000 79 D33 0.00824 0.03233 0.000001000.00000 80 D34 0.00614 0.03229 0.000001000.00000 81 D35 -0.05649 0.03690 0.000001000.00000 82 D36 -0.05859 0.03685 0.000001000.00000 83 D37 -0.06128 0.05682 0.000001000.00000 84 D38 0.00824 0.03233 0.000001000.00000 85 D39 -0.05649 0.03690 0.000001000.00000 86 D40 -0.06338 0.05678 0.000001000.00000 87 D41 0.00614 0.03229 0.000001000.00000 88 D42 -0.05859 0.03685 0.000001000.00000 RFO step: Lambda0=1.385545482D-02 Lambda=-3.71349714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121875 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ClnCor: largest displacement from symmetrization is 7.85D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62642 -0.00037 0.00000 -0.00086 -0.00086 2.62556 R2 5.94280 0.00012 0.00000 0.00209 0.00209 5.94490 R3 2.03350 -0.00005 0.00000 -0.00017 -0.00017 2.03333 R4 2.03005 0.00002 0.00000 -0.00004 -0.00004 2.03001 R5 2.62642 -0.00037 0.00000 -0.00086 -0.00086 2.62556 R6 2.03295 0.00002 0.00000 0.00009 0.00009 2.03305 R7 5.94280 0.00012 0.00000 0.00209 0.00209 5.94490 R8 2.03350 -0.00005 0.00000 -0.00017 -0.00017 2.03333 R9 2.03005 0.00002 0.00000 -0.00004 -0.00004 2.03001 R10 2.62642 -0.00037 0.00000 -0.00086 -0.00086 2.62556 R11 2.03005 0.00002 0.00000 -0.00004 -0.00004 2.03001 R12 2.03350 -0.00005 0.00000 -0.00017 -0.00017 2.03333 R13 2.62642 -0.00037 0.00000 -0.00086 -0.00086 2.62556 R14 2.03295 0.00002 0.00000 0.00009 0.00009 2.03305 R15 2.03005 0.00002 0.00000 -0.00004 -0.00004 2.03001 R16 2.03350 -0.00005 0.00000 -0.00017 -0.00017 2.03333 A1 1.00805 0.00011 0.00000 -0.00044 -0.00044 1.00762 A2 2.07706 -0.00010 0.00000 0.00079 0.00078 2.07784 A3 2.07332 0.00008 0.00000 0.00055 0.00054 2.07386 A4 2.45629 -0.00007 0.00000 -0.00122 -0.00122 2.45507 A5 1.69429 0.00001 0.00000 -0.00078 -0.00078 1.69351 A6 1.98611 0.00002 0.00000 0.00053 0.00052 1.98663 A7 2.10188 0.00013 0.00000 0.00024 0.00024 2.10212 A8 2.06325 -0.00006 0.00000 -0.00018 -0.00018 2.06307 A9 2.06325 -0.00006 0.00000 -0.00018 -0.00018 2.06307 A10 1.00805 0.00011 0.00000 -0.00044 -0.00044 1.00762 A11 2.07706 -0.00010 0.00000 0.00079 0.00078 2.07784 A12 2.07332 0.00008 0.00000 0.00055 0.00054 2.07386 A13 2.45629 -0.00007 0.00000 -0.00122 -0.00122 2.45507 A14 1.69429 0.00001 0.00000 -0.00078 -0.00078 1.69351 A15 1.98611 0.00002 0.00000 0.00053 0.00052 1.98663 A16 1.00805 0.00011 0.00000 -0.00044 -0.00044 1.00762 A17 1.69429 0.00001 0.00000 -0.00078 -0.00078 1.69351 A18 2.45629 -0.00007 0.00000 -0.00122 -0.00122 2.45507 A19 2.07332 0.00008 0.00000 0.00055 0.00054 2.07386 A20 2.07706 -0.00010 0.00000 0.00079 0.00078 2.07784 A21 1.98611 0.00002 0.00000 0.00053 0.00052 1.98663 A22 2.10188 0.00013 0.00000 0.00024 0.00024 2.10212 A23 2.06325 -0.00006 0.00000 -0.00018 -0.00018 2.06307 A24 2.06325 -0.00006 0.00000 -0.00018 -0.00018 2.06307 A25 1.00805 0.00011 0.00000 -0.00044 -0.00044 1.00762 A26 1.69429 0.00001 0.00000 -0.00078 -0.00078 1.69351 A27 2.45629 -0.00007 0.00000 -0.00122 -0.00122 2.45507 A28 2.07332 0.00008 0.00000 0.00055 0.00054 2.07386 A29 2.07706 -0.00010 0.00000 0.00079 0.00078 2.07784 A30 1.98611 0.00002 0.00000 0.00053 0.00052 1.98663 D1 0.76152 0.00005 0.00000 0.00232 0.00232 0.76385 D2 -2.02438 0.00003 0.00000 0.00274 0.00274 -2.02163 D3 3.10343 0.00002 0.00000 0.00054 0.00053 3.10397 D4 0.31753 -0.00001 0.00000 0.00096 0.00096 0.31849 D5 -0.62779 0.00002 0.00000 0.00408 0.00409 -0.62371 D6 2.86949 -0.00001 0.00000 0.00450 0.00451 2.87400 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05236 -0.00006 0.00000 -0.00126 -0.00126 1.05110 D9 -1.43616 0.00000 0.00000 0.00136 0.00136 -1.43480 D10 1.43616 0.00000 0.00000 -0.00136 -0.00136 1.43480 D11 -0.65308 -0.00006 0.00000 -0.00262 -0.00262 -0.65570 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05236 0.00006 0.00000 0.00126 0.00126 -1.05110 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65308 0.00006 0.00000 0.00262 0.00262 0.65570 D16 -0.76152 -0.00005 0.00000 -0.00232 -0.00232 -0.76385 D17 -3.10343 -0.00002 0.00000 -0.00054 -0.00053 -3.10397 D18 0.62779 -0.00002 0.00000 -0.00408 -0.00409 0.62371 D19 2.02438 -0.00003 0.00000 -0.00274 -0.00274 2.02163 D20 -0.31753 0.00001 0.00000 -0.00096 -0.00096 -0.31849 D21 -2.86949 0.00001 0.00000 -0.00450 -0.00451 -2.87400 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05236 0.00006 0.00000 0.00126 0.00126 -1.05110 D24 1.43616 0.00000 0.00000 -0.00136 -0.00136 1.43480 D25 -1.43616 0.00000 0.00000 0.00136 0.00136 -1.43480 D26 0.65308 0.00006 0.00000 0.00263 0.00262 0.65570 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05236 -0.00006 0.00000 -0.00126 -0.00126 1.05110 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65308 -0.00006 0.00000 -0.00263 -0.00262 -0.65570 D31 0.76152 0.00005 0.00000 0.00232 0.00232 0.76385 D32 -2.02438 0.00003 0.00000 0.00274 0.00274 -2.02163 D33 -0.62779 0.00002 0.00000 0.00408 0.00409 -0.62371 D34 2.86949 -0.00001 0.00000 0.00450 0.00451 2.87400 D35 3.10343 0.00002 0.00000 0.00054 0.00053 3.10397 D36 0.31753 -0.00001 0.00000 0.00096 0.00096 0.31849 D37 -0.76152 -0.00005 0.00000 -0.00232 -0.00232 -0.76385 D38 0.62779 -0.00002 0.00000 -0.00408 -0.00409 0.62371 D39 -3.10343 -0.00002 0.00000 -0.00054 -0.00053 -3.10397 D40 2.02438 -0.00003 0.00000 -0.00274 -0.00274 2.02163 D41 -2.86949 0.00001 0.00000 -0.00450 -0.00451 -2.87400 D42 -0.31753 0.00001 0.00000 -0.00096 -0.00096 -0.31849 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.004914 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-1.858366D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510589 0.112078 -0.423951 2 6 0 -1.117748 -0.471674 0.774092 3 6 0 -0.141398 0.125907 1.561515 4 6 0 0.141398 -0.125907 -1.561515 5 6 0 1.117748 0.471674 -0.774092 6 6 0 1.510589 -0.112078 0.423951 7 1 0 -2.243285 -0.387698 -1.033168 8 1 0 -1.317137 -1.518916 0.918886 9 1 0 1.317137 1.518916 -0.918886 10 1 0 1.549554 -1.183590 0.489694 11 1 0 2.243285 0.387698 1.033168 12 1 0 -1.549554 1.183590 -0.489694 13 1 0 0.170846 -0.363315 2.467567 14 1 0 -0.100775 1.198223 1.611183 15 1 0 0.100775 -1.198223 -1.611183 16 1 0 -0.170846 0.363315 -2.467567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389388 0.000000 3 C 2.411836 1.389388 0.000000 4 C 2.019840 2.675830 3.145903 0.000000 5 C 2.675830 2.878233 2.675830 1.389388 0.000000 6 C 3.145903 2.675830 2.019840 2.411836 1.389388 7 H 1.075994 2.130745 3.378476 2.456501 3.478819 8 H 2.121504 1.075842 2.121504 3.196903 3.571735 9 H 3.196903 3.571735 3.196903 2.121504 1.075842 10 H 3.446445 2.775285 2.392259 2.703527 2.126855 11 H 4.036178 3.478819 2.456501 3.378476 2.130745 12 H 1.074233 2.126855 2.703527 2.392259 2.775285 13 H 3.378476 2.130745 1.075994 4.036178 3.478819 14 H 2.703527 2.126855 1.074233 3.446445 2.775285 15 H 2.392259 2.775285 3.446445 1.074233 2.126855 16 H 2.456501 3.478819 4.036178 1.075994 2.130745 6 7 8 9 10 6 C 0.000000 7 H 4.036178 0.000000 8 H 3.196903 2.438835 0.000000 9 H 2.121504 4.040401 4.420999 0.000000 10 H 1.074233 4.163914 2.917973 3.056412 0.000000 11 H 1.075994 5.000029 4.040401 2.438835 1.801547 12 H 3.446445 1.801547 3.056412 2.917973 4.020847 13 H 2.456501 4.252501 2.438835 4.040401 2.546697 14 H 2.392259 3.754742 3.056412 2.917973 3.107145 15 H 2.703527 2.546697 2.917973 3.056412 2.552031 16 H 3.378476 2.629929 4.040401 2.438835 3.754742 11 12 13 14 15 11 H 0.000000 12 H 4.163914 0.000000 13 H 2.629929 3.754742 0.000000 14 H 2.546697 2.552031 1.801547 0.000000 15 H 3.754742 3.107145 4.163914 4.020847 0.000000 16 H 4.252501 2.546697 5.000029 4.163914 1.801547 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 1.009920 -1.205918 2 6 0 -0.628595 1.294575 0.000000 3 6 0 0.000000 1.009920 1.205918 4 6 0 0.000000 -1.009920 -1.205918 5 6 0 0.628595 -1.294575 0.000000 6 6 0 0.000000 -1.009920 1.205918 7 1 0 -0.521382 1.207184 -2.126251 8 1 0 -1.697585 1.415809 0.000000 9 1 0 1.697585 -1.415809 0.000000 10 1 0 -1.065082 -1.131012 1.276016 11 1 0 0.521382 -1.207184 2.126251 12 1 0 1.065082 1.131012 -1.276016 13 1 0 -0.521382 1.207184 2.126251 14 1 0 1.065082 1.131012 1.276016 15 1 0 -1.065082 -1.131012 -1.276016 16 1 0 0.521382 -1.207184 -2.126251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912946 4.0361868 2.4734225 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 231.7944984871 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000194 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) = -231.619320765 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.000021943 -0.000093553 0.000107499 2 6 0.000011016 0.000076257 -0.000008128 3 6 -0.000092068 -0.000094705 -0.000057829 4 6 0.000092068 0.000094705 0.000057829 5 6 -0.000011016 -0.000076257 0.000008128 6 6 -0.000021943 0.000093553 -0.000107499 7 1 0.000021837 -0.000036848 0.000029207 8 1 -0.000095439 0.000028406 0.000065618 9 1 0.000095439 -0.000028406 -0.000065618 10 1 0.000053752 -0.000010229 0.000043582 11 1 -0.000021837 0.000036848 -0.000029207 12 1 -0.000053752 0.000010229 -0.000043582 13 1 -0.000019297 -0.000037264 -0.000030443 14 1 0.000021563 0.000010990 0.000065633 15 1 -0.000021563 -0.000010990 -0.000065633 16 1 0.000019297 0.000037264 0.000030443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107499 RMS 0.000056629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177145 RMS 0.000066039 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.00560 0.00801 0.01387 0.01612 Eigenvalues --- 0.01798 0.01989 0.02004 0.02160 0.02384 Eigenvalues --- 0.02635 0.03393 0.03514 0.03937 0.06019 Eigenvalues --- 0.08288 0.08477 0.08742 0.10966 0.11847 Eigenvalues --- 0.12107 0.12520 0.13779 0.14962 0.14979 Eigenvalues --- 0.15380 0.18090 0.28399 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34459 Eigenvalues --- 0.34579 0.34598 0.34626 0.37306 0.39079 Eigenvalues --- 0.39079 0.485731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25283 0.25283 0.22626 0.22626 0.22626 D30 D9 D25 D10 D24 1 0.22626 0.22463 0.22463 0.22463 0.22463 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9719 Tangent TS vect // Eig F Eigenval 1 R1 0.02950 -0.00644 0.00000 0.01387 2 R2 -0.65780 0.63293 -0.00015 0.00560 3 R3 0.00178 0.00000 0.00000 0.00801 4 R4 0.00131 0.00000 0.00000 0.00457 5 R5 -0.02950 0.00644 0.00000 0.01612 6 R6 0.00000 0.00000 -0.00013 0.01798 7 R7 0.65780 -0.63293 0.00000 0.01989 8 R8 -0.00178 0.00000 0.00000 0.02004 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02950 0.00644 -0.00014 0.02384 11 R11 -0.00131 0.00000 0.00000 0.02635 12 R12 -0.00178 0.00000 0.00000 0.03393 13 R13 0.02950 -0.00644 0.00000 0.03514 14 R14 0.00000 0.00000 0.00017 0.03937 15 R15 0.00131 0.00000 0.00000 0.06019 16 R16 0.00178 0.00000 0.00000 0.08288 17 A1 0.07364 -0.07431 0.00004 0.08477 18 A2 -0.00139 -0.01919 0.00000 0.08742 19 A3 -0.01405 -0.00111 0.00000 0.10966 20 A4 -0.01447 0.02097 0.00000 0.11847 21 A5 0.00688 0.01797 0.00022 0.12107 22 A6 -0.01689 0.01973 0.00000 0.12520 23 A7 0.00000 0.00000 -0.00016 0.13779 24 A8 0.01051 0.00021 0.00000 0.14962 25 A9 -0.01051 -0.00021 0.00000 0.14979 26 A10 -0.07364 0.07431 0.00000 0.15380 27 A11 0.00139 0.01919 0.00000 0.18090 28 A12 0.01405 0.00111 0.00006 0.28399 29 A13 0.01447 -0.02097 0.00000 0.34436 30 A14 -0.00688 -0.01797 0.00000 0.34436 31 A15 0.01689 -0.01973 0.00000 0.34436 32 A16 -0.07364 0.07431 0.00000 0.34441 33 A17 -0.00688 -0.01797 0.00000 0.34441 34 A18 0.01447 -0.02097 0.00000 0.34441 35 A19 0.01405 0.00111 0.00001 0.34459 36 A20 0.00139 0.01919 -0.00003 0.34579 37 A21 0.01689 -0.01973 0.00000 0.34598 38 A22 0.00000 0.00000 0.00001 0.34626 39 A23 -0.01051 -0.00021 0.00000 0.37306 40 A24 0.01051 0.00021 0.00000 0.39079 41 A25 0.07364 -0.07431 0.00000 0.39079 42 A26 0.00688 0.01797 -0.00046 0.48573 43 A27 -0.01447 0.02097 0.000001000.00000 44 A28 -0.01405 -0.00111 0.000001000.00000 45 A29 -0.00139 -0.01919 0.000001000.00000 46 A30 -0.01689 0.01973 0.000001000.00000 47 D1 0.06145 -0.05703 0.000001000.00000 48 D2 0.06354 -0.05699 0.000001000.00000 49 D3 0.05656 -0.03749 0.000001000.00000 50 D4 0.05866 -0.03744 0.000001000.00000 51 D5 -0.00821 -0.03206 0.000001000.00000 52 D6 -0.00611 -0.03202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03755 -0.00315 0.000001000.00000 55 D9 0.08886 -0.12656 0.000001000.00000 56 D10 -0.08886 0.12656 0.000001000.00000 57 D11 -0.05130 0.12340 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03755 0.00315 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05130 -0.12340 0.000001000.00000 62 D16 0.06145 -0.05703 0.000001000.00000 63 D17 0.05656 -0.03749 0.000001000.00000 64 D18 -0.00821 -0.03206 0.000001000.00000 65 D19 0.06354 -0.05699 0.000001000.00000 66 D20 0.05866 -0.03744 0.000001000.00000 67 D21 -0.00611 -0.03202 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03755 -0.00315 0.000001000.00000 70 D24 0.08886 -0.12656 0.000001000.00000 71 D25 -0.08886 0.12656 0.000001000.00000 72 D26 -0.05130 0.12340 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03755 0.00315 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05130 -0.12340 0.000001000.00000 77 D31 -0.06145 0.05703 0.000001000.00000 78 D32 -0.06354 0.05699 0.000001000.00000 79 D33 0.00821 0.03206 0.000001000.00000 80 D34 0.00611 0.03202 0.000001000.00000 81 D35 -0.05656 0.03749 0.000001000.00000 82 D36 -0.05866 0.03744 0.000001000.00000 83 D37 -0.06145 0.05703 0.000001000.00000 84 D38 0.00821 0.03206 0.000001000.00000 85 D39 -0.05656 0.03749 0.000001000.00000 86 D40 -0.06354 0.05699 0.000001000.00000 87 D41 0.00611 0.03202 0.000001000.00000 88 D42 -0.05866 0.03744 0.000001000.00000 RFO step: Lambda0=1.387420861D-02 Lambda=-7.61324274D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376039 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 ClnCor: largest displacement from symmetrization is 1.22D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62556 -0.00018 0.00000 -0.00032 -0.00033 2.62523 R2 5.94490 0.00016 0.00000 0.00815 0.00815 5.95305 R3 2.03333 -0.00001 0.00000 -0.00009 -0.00009 2.03324 R4 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R5 2.62556 -0.00018 0.00000 -0.00032 -0.00033 2.62523 R6 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R7 5.94490 0.00016 0.00000 0.00815 0.00815 5.95305 R8 2.03333 -0.00001 0.00000 -0.00009 -0.00009 2.03324 R9 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R10 2.62556 -0.00018 0.00000 -0.00032 -0.00033 2.62523 R11 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R12 2.03333 -0.00001 0.00000 -0.00009 -0.00009 2.03324 R13 2.62556 -0.00018 0.00000 -0.00032 -0.00033 2.62523 R14 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R15 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R16 2.03333 -0.00001 0.00000 -0.00009 -0.00009 2.03324 A1 1.00762 0.00011 0.00000 0.00173 0.00173 1.00934 A2 2.07784 -0.00009 0.00000 -0.00002 -0.00001 2.07784 A3 2.07386 0.00006 0.00000 0.00094 0.00094 2.07480 A4 2.45507 0.00000 0.00000 -0.00381 -0.00381 2.45127 A5 1.69351 -0.00002 0.00000 0.00108 0.00108 1.69459 A6 1.98663 0.00001 0.00000 0.00029 0.00028 1.98691 A7 2.10212 0.00010 0.00000 0.00349 0.00348 2.10560 A8 2.06307 -0.00005 0.00000 -0.00261 -0.00261 2.06046 A9 2.06307 -0.00005 0.00000 -0.00261 -0.00261 2.06046 A10 1.00762 0.00011 0.00000 0.00173 0.00173 1.00934 A11 2.07784 -0.00009 0.00000 -0.00002 -0.00001 2.07784 A12 2.07386 0.00006 0.00000 0.00094 0.00094 2.07480 A13 2.45507 0.00000 0.00000 -0.00381 -0.00381 2.45127 A14 1.69351 -0.00002 0.00000 0.00108 0.00108 1.69459 A15 1.98663 0.00001 0.00000 0.00029 0.00028 1.98691 A16 1.00762 0.00011 0.00000 0.00173 0.00173 1.00934 A17 1.69351 -0.00002 0.00000 0.00108 0.00108 1.69459 A18 2.45507 0.00000 0.00000 -0.00381 -0.00381 2.45127 A19 2.07386 0.00006 0.00000 0.00094 0.00094 2.07480 A20 2.07784 -0.00009 0.00000 -0.00002 -0.00001 2.07784 A21 1.98663 0.00001 0.00000 0.00029 0.00028 1.98691 A22 2.10212 0.00010 0.00000 0.00349 0.00348 2.10560 A23 2.06307 -0.00005 0.00000 -0.00261 -0.00261 2.06046 A24 2.06307 -0.00005 0.00000 -0.00261 -0.00261 2.06046 A25 1.00762 0.00011 0.00000 0.00173 0.00173 1.00934 A26 1.69351 -0.00002 0.00000 0.00108 0.00108 1.69459 A27 2.45507 0.00000 0.00000 -0.00381 -0.00381 2.45127 A28 2.07386 0.00006 0.00000 0.00094 0.00094 2.07480 A29 2.07784 -0.00009 0.00000 -0.00002 -0.00001 2.07784 A30 1.98663 0.00001 0.00000 0.00029 0.00028 1.98691 D1 0.76385 -0.00007 0.00000 -0.00352 -0.00352 0.76033 D2 -2.02163 -0.00005 0.00000 0.00245 0.00245 -2.01918 D3 3.10397 -0.00002 0.00000 -0.00777 -0.00778 3.09619 D4 0.31849 -0.00001 0.00000 -0.00181 -0.00181 0.31668 D5 -0.62371 -0.00007 0.00000 -0.00546 -0.00546 -0.62917 D6 2.87400 -0.00006 0.00000 0.00050 0.00051 2.87450 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05110 -0.00006 0.00000 -0.00004 -0.00004 1.05105 D9 -1.43480 -0.00003 0.00000 0.00374 0.00374 -1.43106 D10 1.43480 0.00003 0.00000 -0.00374 -0.00374 1.43106 D11 -0.65570 -0.00003 0.00000 -0.00378 -0.00378 -0.65948 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05110 0.00006 0.00000 0.00004 0.00004 -1.05105 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65570 0.00003 0.00000 0.00379 0.00378 0.65948 D16 -0.76385 0.00007 0.00000 0.00352 0.00352 -0.76033 D17 -3.10397 0.00002 0.00000 0.00777 0.00778 -3.09619 D18 0.62371 0.00007 0.00000 0.00546 0.00546 0.62917 D19 2.02163 0.00005 0.00000 -0.00245 -0.00245 2.01918 D20 -0.31849 0.00001 0.00000 0.00181 0.00181 -0.31668 D21 -2.87400 0.00006 0.00000 -0.00050 -0.00051 -2.87450 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05110 0.00006 0.00000 0.00004 0.00004 -1.05105 D24 1.43480 0.00003 0.00000 -0.00374 -0.00374 1.43106 D25 -1.43480 -0.00003 0.00000 0.00374 0.00374 -1.43106 D26 0.65570 0.00003 0.00000 0.00378 0.00378 0.65948 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05110 -0.00006 0.00000 -0.00004 -0.00004 1.05105 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65570 -0.00003 0.00000 -0.00378 -0.00378 -0.65948 D31 0.76385 -0.00007 0.00000 -0.00352 -0.00352 0.76033 D32 -2.02163 -0.00005 0.00000 0.00245 0.00245 -2.01918 D33 -0.62371 -0.00007 0.00000 -0.00546 -0.00546 -0.62917 D34 2.87400 -0.00006 0.00000 0.00050 0.00051 2.87450 D35 3.10397 -0.00002 0.00000 -0.00777 -0.00778 3.09619 D36 0.31849 -0.00001 0.00000 -0.00181 -0.00181 0.31668 D37 -0.76385 0.00007 0.00000 0.00352 0.00352 -0.76033 D38 0.62371 0.00007 0.00000 0.00546 0.00546 0.62917 D39 -3.10397 0.00002 0.00000 0.00777 0.00778 -3.09619 D40 2.02163 0.00005 0.00000 -0.00245 -0.00245 2.01918 D41 -2.87400 0.00006 0.00000 -0.00050 -0.00051 -2.87450 D42 -0.31849 0.00001 0.00000 0.00181 0.00181 -0.31668 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-3.811586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513032 0.110992 -0.423531 2 6 0 -1.121545 -0.468767 0.776690 3 6 0 -0.142652 0.124833 1.563660 4 6 0 0.142652 -0.124833 -1.563660 5 6 0 1.121545 0.468767 -0.776690 6 6 0 1.513032 -0.110992 0.423531 7 1 0 -2.242897 -0.392184 -1.033259 8 1 0 -1.321181 -1.515939 0.921654 9 1 0 1.321181 1.515939 -0.921654 10 1 0 1.552934 -1.182233 0.493555 11 1 0 2.242897 0.392184 1.033259 12 1 0 -1.552934 1.182233 -0.493555 13 1 0 0.171099 -0.367802 2.467279 14 1 0 -0.098359 1.196925 1.615727 15 1 0 0.098359 -1.196925 -1.615727 16 1 0 -0.171099 0.367802 -2.467279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389214 0.000000 3 C 2.413931 1.389214 0.000000 4 C 2.024054 2.682112 3.150216 0.000000 5 C 2.682112 2.885034 2.682112 1.389214 0.000000 6 C 3.150216 2.682112 2.024054 2.413931 1.389214 7 H 1.075944 2.130543 3.379693 2.458382 3.482318 8 H 2.119725 1.075843 2.119725 3.202306 3.576359 9 H 3.202306 3.576359 3.202306 2.119725 1.075843 10 H 3.451613 2.782452 2.393441 2.709082 2.127304 11 H 4.038355 3.482318 2.458382 3.379693 2.130543 12 H 1.074269 2.127304 2.709082 2.393441 2.782452 13 H 3.379693 2.130543 1.075944 4.038355 3.482318 14 H 2.709082 2.127304 1.074269 3.451613 2.782452 15 H 2.393441 2.782452 3.451613 1.074269 2.127304 16 H 2.458382 3.482318 4.038355 1.075944 2.130543 6 7 8 9 10 6 C 0.000000 7 H 4.038355 0.000000 8 H 3.202306 2.435995 0.000000 9 H 2.119725 4.044260 4.424041 0.000000 10 H 1.074269 4.166974 2.924921 3.055595 0.000000 11 H 1.075944 5.000808 4.044260 2.435995 1.801699 12 H 3.451613 1.801699 3.055595 2.924921 4.026352 13 H 2.458382 4.252263 2.435995 4.044260 2.543296 14 H 2.393441 3.760510 3.055595 2.924921 3.105871 15 H 2.709082 2.543296 2.924921 3.055595 2.562241 16 H 3.379693 2.631794 4.044260 2.435995 3.760510 11 12 13 14 15 11 H 0.000000 12 H 4.166974 0.000000 13 H 2.631794 3.760510 0.000000 14 H 2.543296 2.562241 1.801699 0.000000 15 H 3.760510 3.105871 4.166974 4.026352 0.000000 16 H 4.252263 2.543296 5.000808 4.166974 1.801699 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 1.012027 -1.206966 2 6 0 -0.624532 1.300313 0.000000 3 6 0 0.000000 1.012027 1.206966 4 6 0 0.000000 -1.012027 -1.206966 5 6 0 0.624532 -1.300313 0.000000 6 6 0 0.000000 -1.012027 1.206966 7 1 0 -0.524198 1.206980 -2.126131 8 1 0 -1.693326 1.423265 0.000000 9 1 0 1.693326 -1.423265 0.000000 10 1 0 -1.065190 -1.130035 1.281120 11 1 0 0.524198 -1.206980 2.126131 12 1 0 1.065190 1.130035 -1.281120 13 1 0 -0.524198 1.206980 2.126131 14 1 0 1.065190 1.130035 1.281120 15 1 0 -1.065190 -1.130035 -1.281120 16 1 0 0.524198 -1.206980 -2.126131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879478 4.0215676 2.4647528 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 231.6012252183 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000887 Ang= 0.10 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) = -231.619305381 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000315477 0.000649899 0.000000779 2 6 0.001025219 -0.000861418 -0.000700998 3 6 0.000107174 0.000647795 -0.000301281 4 6 -0.000107174 -0.000647795 0.000301281 5 6 -0.001025219 0.000861418 0.000700998 6 6 -0.000315477 -0.000649899 -0.000000779 7 1 -0.000088909 0.000009918 0.000127863 8 1 -0.000205228 -0.000070813 0.000142020 9 1 0.000205228 0.000070813 -0.000142020 10 1 0.000019950 -0.000007235 0.000012556 11 1 0.000088909 -0.000009918 -0.000127863 12 1 -0.000019950 0.000007235 -0.000012556 13 1 -0.000151177 0.000009289 0.000037568 14 1 0.000004597 0.000007483 0.000023041 15 1 -0.000004597 -0.000007483 -0.000023041 16 1 0.000151177 -0.000009289 -0.000037568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025219 RMS 0.000378898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745961 RMS 0.000201080 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00800 0.01393 0.01459 0.01616 Eigenvalues --- 0.01840 0.02007 0.02022 0.02172 0.02636 Eigenvalues --- 0.02743 0.03408 0.03531 0.04542 0.06016 Eigenvalues --- 0.08280 0.08626 0.08736 0.10941 0.11828 Eigenvalues --- 0.12260 0.12512 0.14940 0.14958 0.15022 Eigenvalues --- 0.15405 0.18116 0.28312 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34473 Eigenvalues --- 0.34582 0.34598 0.34677 0.37328 0.39079 Eigenvalues --- 0.39079 0.499591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25216 0.25216 0.22610 0.22610 0.22610 D30 D9 D25 D10 D24 1 0.22610 0.22448 0.22448 0.22448 0.22448 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9733 Tangent TS vect // Eig F Eigenval 1 R1 0.02952 -0.00651 0.00000 0.01393 2 R2 -0.65802 0.63453 0.00000 0.00800 3 R3 0.00178 0.00000 0.00000 0.00456 4 R4 0.00131 0.00000 -0.00026 0.01459 5 R5 -0.02952 0.00651 0.00000 0.01616 6 R6 0.00000 0.00000 0.00013 0.01840 7 R7 0.65802 -0.63453 0.00000 0.02007 8 R8 -0.00178 0.00000 0.00000 0.02022 9 R9 -0.00131 0.00000 0.00000 0.02172 10 R10 -0.02952 0.00651 0.00000 0.02636 11 R11 -0.00131 0.00000 0.00039 0.02743 12 R12 -0.00178 0.00000 0.00000 0.03408 13 R13 0.02952 -0.00651 0.00000 0.03531 14 R14 0.00000 0.00000 -0.00030 0.04542 15 R15 0.00131 0.00000 0.00000 0.06016 16 R16 0.00178 0.00000 0.00000 0.08280 17 A1 0.07389 -0.07470 -0.00090 0.08626 18 A2 -0.00113 -0.01861 0.00000 0.08736 19 A3 -0.01416 -0.00086 0.00000 0.10941 20 A4 -0.01436 0.02071 0.00000 0.11828 21 A5 0.00656 0.01785 0.00031 0.12260 22 A6 -0.01693 0.01975 0.00000 0.12512 23 A7 0.00000 0.00000 0.00000 0.14940 24 A8 0.01082 0.00020 0.00000 0.14958 25 A9 -0.01082 -0.00020 0.00111 0.15022 26 A10 -0.07389 0.07470 0.00000 0.15405 27 A11 0.00113 0.01861 0.00000 0.18116 28 A12 0.01416 0.00086 0.00000 0.28312 29 A13 0.01436 -0.02071 0.00000 0.34436 30 A14 -0.00656 -0.01785 0.00000 0.34436 31 A15 0.01693 -0.01975 0.00000 0.34436 32 A16 -0.07389 0.07470 0.00000 0.34441 33 A17 -0.00656 -0.01785 0.00000 0.34441 34 A18 0.01436 -0.02071 0.00000 0.34441 35 A19 0.01416 0.00086 -0.00010 0.34473 36 A20 0.00113 0.01861 -0.00007 0.34582 37 A21 0.01693 -0.01975 0.00000 0.34598 38 A22 0.00000 0.00000 0.00022 0.34677 39 A23 -0.01082 -0.00020 0.00000 0.37328 40 A24 0.01082 0.00020 0.00000 0.39079 41 A25 0.07389 -0.07470 0.00000 0.39079 42 A26 0.00656 0.01785 0.00101 0.49959 43 A27 -0.01436 0.02071 0.000001000.00000 44 A28 -0.01416 -0.00086 0.000001000.00000 45 A29 -0.00113 -0.01861 0.000001000.00000 46 A30 -0.01693 0.01975 0.000001000.00000 47 D1 0.06093 -0.05669 0.000001000.00000 48 D2 0.06311 -0.05664 0.000001000.00000 49 D3 0.05646 -0.03809 0.000001000.00000 50 D4 0.05864 -0.03805 0.000001000.00000 51 D5 -0.00844 -0.03112 0.000001000.00000 52 D6 -0.00626 -0.03108 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03730 -0.00348 0.000001000.00000 55 D9 0.08863 -0.12484 0.000001000.00000 56 D10 -0.08863 0.12484 0.000001000.00000 57 D11 -0.05133 0.12136 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03730 0.00348 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05133 -0.12136 0.000001000.00000 62 D16 0.06093 -0.05669 0.000001000.00000 63 D17 0.05646 -0.03809 0.000001000.00000 64 D18 -0.00844 -0.03112 0.000001000.00000 65 D19 0.06311 -0.05664 0.000001000.00000 66 D20 0.05864 -0.03805 0.000001000.00000 67 D21 -0.00626 -0.03108 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03730 -0.00348 0.000001000.00000 70 D24 0.08863 -0.12484 0.000001000.00000 71 D25 -0.08863 0.12484 0.000001000.00000 72 D26 -0.05133 0.12136 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03730 0.00348 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05133 -0.12136 0.000001000.00000 77 D31 -0.06093 0.05669 0.000001000.00000 78 D32 -0.06311 0.05664 0.000001000.00000 79 D33 0.00844 0.03112 0.000001000.00000 80 D34 0.00626 0.03108 0.000001000.00000 81 D35 -0.05646 0.03809 0.000001000.00000 82 D36 -0.05864 0.03805 0.000001000.00000 83 D37 -0.06093 0.05669 0.000001000.00000 84 D38 0.00844 0.03112 0.000001000.00000 85 D39 -0.05646 0.03809 0.000001000.00000 86 D40 -0.06311 0.05664 0.000001000.00000 87 D41 0.00626 0.03108 0.000001000.00000 88 D42 -0.05864 0.03805 0.000001000.00000 RFO step: Lambda0=1.392777590D-02 Lambda=-3.37346644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264470 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 ClnCor: largest displacement from symmetrization is 4.21D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00031 0.00000 0.00031 0.00030 2.62554 R2 5.95305 -0.00075 0.00000 -0.00661 -0.00661 5.94644 R3 2.03324 -0.00002 0.00000 0.00008 0.00008 2.03332 R4 2.03007 0.00001 0.00000 0.00001 0.00001 2.03009 R5 2.62523 0.00031 0.00000 0.00031 0.00030 2.62554 R6 2.03305 0.00013 0.00000 0.00002 0.00002 2.03306 R7 5.95305 -0.00075 0.00000 -0.00661 -0.00661 5.94644 R8 2.03324 -0.00002 0.00000 0.00008 0.00008 2.03332 R9 2.03007 0.00001 0.00000 0.00001 0.00001 2.03009 R10 2.62523 0.00031 0.00000 0.00031 0.00030 2.62554 R11 2.03007 0.00001 0.00000 0.00001 0.00001 2.03009 R12 2.03324 -0.00002 0.00000 0.00008 0.00008 2.03332 R13 2.62523 0.00031 0.00000 0.00031 0.00030 2.62554 R14 2.03305 0.00013 0.00000 0.00002 0.00002 2.03306 R15 2.03007 0.00001 0.00000 0.00001 0.00001 2.03009 R16 2.03324 -0.00002 0.00000 0.00008 0.00008 2.03332 A1 1.00934 -0.00031 0.00000 -0.00138 -0.00138 1.00797 A2 2.07784 0.00014 0.00000 -0.00072 -0.00071 2.07712 A3 2.07480 0.00001 0.00000 -0.00055 -0.00055 2.07425 A4 2.45127 0.00000 0.00000 0.00383 0.00383 2.45509 A5 1.69459 0.00018 0.00000 -0.00070 -0.00071 1.69388 A6 1.98691 -0.00010 0.00000 -0.00035 -0.00036 1.98655 A7 2.10560 -0.00030 0.00000 -0.00262 -0.00264 2.10296 A8 2.06046 0.00020 0.00000 0.00242 0.00242 2.06288 A9 2.06046 0.00020 0.00000 0.00242 0.00242 2.06288 A10 1.00934 -0.00031 0.00000 -0.00138 -0.00138 1.00797 A11 2.07784 0.00014 0.00000 -0.00072 -0.00071 2.07712 A12 2.07480 0.00001 0.00000 -0.00055 -0.00055 2.07425 A13 2.45127 0.00000 0.00000 0.00383 0.00383 2.45509 A14 1.69459 0.00018 0.00000 -0.00070 -0.00071 1.69388 A15 1.98691 -0.00010 0.00000 -0.00035 -0.00036 1.98655 A16 1.00934 -0.00031 0.00000 -0.00138 -0.00138 1.00797 A17 1.69459 0.00018 0.00000 -0.00070 -0.00071 1.69388 A18 2.45127 0.00000 0.00000 0.00383 0.00383 2.45509 A19 2.07480 0.00001 0.00000 -0.00055 -0.00055 2.07425 A20 2.07784 0.00014 0.00000 -0.00072 -0.00071 2.07712 A21 1.98691 -0.00010 0.00000 -0.00035 -0.00036 1.98655 A22 2.10560 -0.00030 0.00000 -0.00262 -0.00264 2.10296 A23 2.06046 0.00020 0.00000 0.00242 0.00242 2.06288 A24 2.06046 0.00020 0.00000 0.00242 0.00242 2.06288 A25 1.00934 -0.00031 0.00000 -0.00138 -0.00138 1.00797 A26 1.69459 0.00018 0.00000 -0.00070 -0.00071 1.69388 A27 2.45127 0.00000 0.00000 0.00383 0.00383 2.45509 A28 2.07480 0.00001 0.00000 -0.00055 -0.00055 2.07425 A29 2.07784 0.00014 0.00000 -0.00072 -0.00071 2.07712 A30 1.98691 -0.00010 0.00000 -0.00035 -0.00036 1.98655 D1 0.76033 0.00031 0.00000 0.00256 0.00255 0.76288 D2 -2.01918 -0.00002 0.00000 -0.00480 -0.00480 -2.02398 D3 3.09619 0.00020 0.00000 0.00714 0.00714 3.10332 D4 0.31668 -0.00012 0.00000 -0.00022 -0.00022 0.31646 D5 -0.62917 0.00028 0.00000 0.00404 0.00404 -0.62513 D6 2.87450 -0.00004 0.00000 -0.00332 -0.00332 2.87119 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05105 0.00004 0.00000 -0.00010 -0.00010 1.05095 D9 -1.43106 -0.00011 0.00000 -0.00453 -0.00453 -1.43559 D10 1.43106 0.00011 0.00000 0.00453 0.00453 1.43559 D11 -0.65948 0.00015 0.00000 0.00443 0.00443 -0.65505 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05105 -0.00004 0.00000 0.00010 0.00010 -1.05095 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65948 -0.00015 0.00000 -0.00443 -0.00443 0.65505 D16 -0.76033 -0.00031 0.00000 -0.00256 -0.00255 -0.76288 D17 -3.09619 -0.00020 0.00000 -0.00714 -0.00714 -3.10332 D18 0.62917 -0.00028 0.00000 -0.00404 -0.00404 0.62513 D19 2.01918 0.00002 0.00000 0.00480 0.00480 2.02398 D20 -0.31668 0.00012 0.00000 0.00022 0.00022 -0.31646 D21 -2.87450 0.00004 0.00000 0.00332 0.00332 -2.87119 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05105 -0.00004 0.00000 0.00010 0.00010 -1.05095 D24 1.43106 0.00011 0.00000 0.00453 0.00453 1.43559 D25 -1.43106 -0.00011 0.00000 -0.00453 -0.00453 -1.43559 D26 0.65948 -0.00015 0.00000 -0.00443 -0.00443 0.65505 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05105 0.00004 0.00000 -0.00010 -0.00010 1.05095 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65948 0.00015 0.00000 0.00443 0.00443 -0.65505 D31 0.76033 0.00031 0.00000 0.00256 0.00255 0.76288 D32 -2.01918 -0.00002 0.00000 -0.00480 -0.00480 -2.02398 D33 -0.62917 0.00028 0.00000 0.00404 0.00404 -0.62513 D34 2.87450 -0.00004 0.00000 -0.00332 -0.00332 2.87119 D35 3.09619 0.00020 0.00000 0.00714 0.00714 3.10332 D36 0.31668 -0.00012 0.00000 -0.00022 -0.00022 0.31646 D37 -0.76033 -0.00031 0.00000 -0.00256 -0.00255 -0.76288 D38 0.62917 -0.00028 0.00000 -0.00404 -0.00404 0.62513 D39 -3.09619 -0.00020 0.00000 -0.00714 -0.00714 -3.10332 D40 2.01918 0.00002 0.00000 0.00480 0.00480 2.02398 D41 -2.87450 0.00004 0.00000 0.00332 0.00332 -2.87119 D42 -0.31668 0.00012 0.00000 0.00022 0.00022 -0.31646 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.005961 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-1.688669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511059 0.111429 -0.423961 2 6 0 -1.118398 -0.471473 0.774539 3 6 0 -0.141551 0.125261 1.561964 4 6 0 0.141551 -0.125261 -1.561964 5 6 0 1.118398 0.471473 -0.774539 6 6 0 1.511059 -0.111429 0.423961 7 1 0 -2.243847 -0.389248 -1.032312 8 1 0 -1.319784 -1.518151 0.920706 9 1 0 1.319784 1.518151 -0.920706 10 1 0 1.550652 -1.182897 0.490699 11 1 0 2.243847 0.389248 1.032312 12 1 0 -1.550652 1.182897 -0.490699 13 1 0 0.169856 -0.364870 2.467803 14 1 0 -0.100221 1.197547 1.612572 15 1 0 0.100221 -1.197547 -1.612572 16 1 0 -0.169856 0.364870 -2.467803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389374 0.000000 3 C 2.412393 1.389374 0.000000 4 C 2.020444 2.677047 3.146718 0.000000 5 C 2.677047 2.879591 2.677047 1.389374 0.000000 6 C 3.146718 2.677047 2.020444 2.412393 1.389374 7 H 1.075987 2.130284 3.378556 2.457712 3.480228 8 H 2.121378 1.075851 2.121378 3.199889 3.574519 9 H 3.199889 3.574519 3.199889 2.121378 1.075851 10 H 3.447601 2.776782 2.392162 2.705103 2.127113 11 H 4.036984 3.480228 2.457712 3.378556 2.130284 12 H 1.074275 2.127113 2.705103 2.392162 2.776782 13 H 3.378556 2.130284 1.075987 4.036984 3.480228 14 H 2.705103 2.127113 1.074275 3.447601 2.776782 15 H 2.392162 2.776782 3.447601 1.074275 2.127113 16 H 2.457712 3.480228 4.036984 1.075987 2.130284 6 7 8 9 10 6 C 0.000000 7 H 4.036984 0.000000 8 H 3.199889 2.437744 0.000000 9 H 2.121378 4.043525 4.424618 0.000000 10 H 1.074275 4.165053 2.921763 3.056309 0.000000 11 H 1.075987 5.000814 4.043525 2.437744 1.801529 12 H 3.447601 1.801529 3.056309 2.921763 4.022214 13 H 2.457712 4.251749 2.437744 4.043525 2.546509 14 H 2.392162 3.756124 3.056309 2.921763 3.106525 15 H 2.705103 2.546509 2.921763 3.056309 2.554939 16 H 3.378556 2.632635 4.043525 2.437744 3.756124 11 12 13 14 15 11 H 0.000000 12 H 4.165053 0.000000 13 H 2.632635 3.756124 0.000000 14 H 2.546509 2.554939 1.801529 0.000000 15 H 3.756124 3.106525 4.165053 4.022214 0.000000 16 H 4.251749 2.546509 5.000814 4.165053 1.801529 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 1.010222 -1.206197 2 6 0 -0.627606 1.295810 0.000000 3 6 0 0.000000 1.010222 1.206197 4 6 0 0.000000 -1.010222 -1.206197 5 6 0 0.627606 -1.295810 0.000000 6 6 0 0.000000 -1.010222 1.206197 7 1 0 -0.522213 1.208299 -2.125874 8 1 0 -1.696236 1.420244 0.000000 9 1 0 1.696236 -1.420244 0.000000 10 1 0 -1.065134 -1.130537 1.277469 11 1 0 0.522213 -1.208299 2.125874 12 1 0 1.065134 1.130537 -1.277469 13 1 0 -0.522213 1.208299 2.125874 14 1 0 1.065134 1.130537 1.277469 15 1 0 -1.065134 -1.130537 -1.277469 16 1 0 0.522213 -1.208299 -2.125874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907827 4.0328747 2.4713406 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 231.7487891277 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000595 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) (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) = -231.619322199 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021146 0.000072032 0.000110928 2 6 0.000100134 0.000012032 -0.000069137 3 6 -0.000096634 0.000070842 -0.000059865 4 6 0.000096634 -0.000070842 0.000059865 5 6 -0.000100134 -0.000012032 0.000069137 6 6 -0.000021146 -0.000072032 -0.000110928 7 1 0.000034013 -0.000016308 -0.000028025 8 1 -0.000011193 0.000003124 0.000007697 9 1 0.000011193 -0.000003124 -0.000007697 10 1 0.000018668 0.000022677 0.000028458 11 1 -0.000034013 0.000016308 0.000028025 12 1 -0.000018668 -0.000022677 -0.000028458 13 1 0.000038390 -0.000016264 -0.000021678 14 1 0.000020111 -0.000022285 0.000027775 15 1 -0.000020111 0.000022285 -0.000027775 16 1 -0.000038390 0.000016264 0.000021678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110928 RMS 0.000049493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081882 RMS 0.000025046 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.00800 0.01388 0.01419 0.01612 Eigenvalues --- 0.01836 0.01988 0.02003 0.02160 0.02634 Eigenvalues --- 0.02910 0.03394 0.03516 0.03927 0.06023 Eigenvalues --- 0.08292 0.08748 0.09211 0.10961 0.11843 Eigenvalues --- 0.12201 0.12518 0.14971 0.14988 0.15375 Eigenvalues --- 0.15387 0.18094 0.28217 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34471 Eigenvalues --- 0.34590 0.34598 0.34671 0.37310 0.39079 Eigenvalues --- 0.39079 0.506311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25282 0.25282 0.22625 0.22625 0.22625 D26 D9 D25 D10 D24 1 0.22625 0.22463 0.22463 0.22463 0.22463 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9717 Tangent TS vect // Eig F Eigenval 1 R1 0.02953 -0.00644 0.00000 0.01388 2 R2 -0.65787 0.63280 0.00000 0.00800 3 R3 0.00178 0.00000 0.00000 0.00457 4 R4 0.00131 0.00000 -0.00003 0.01419 5 R5 -0.02953 0.00644 0.00000 0.01612 6 R6 0.00000 0.00000 0.00003 0.01836 7 R7 0.65787 -0.63280 0.00000 0.01988 8 R8 -0.00178 0.00000 0.00000 0.02003 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02953 0.00644 0.00000 0.02634 11 R11 -0.00131 0.00000 -0.00005 0.02910 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02953 -0.00644 0.00000 0.03516 14 R14 0.00000 0.00000 0.00007 0.03927 15 R15 0.00131 0.00000 0.00000 0.06023 16 R16 0.00178 0.00000 0.00000 0.08292 17 A1 0.07369 -0.07434 0.00000 0.08748 18 A2 -0.00143 -0.01928 -0.00009 0.09211 19 A3 -0.01408 -0.00116 0.00000 0.10961 20 A4 -0.01436 0.02101 0.00000 0.11843 21 A5 0.00679 0.01802 0.00000 0.12201 22 A6 -0.01688 0.01974 0.00000 0.12518 23 A7 0.00000 0.00000 0.00000 0.14971 24 A8 0.01050 0.00021 0.00000 0.14988 25 A9 -0.01050 -0.00021 0.00015 0.15375 26 A10 -0.07369 0.07434 0.00000 0.15387 27 A11 0.00143 0.01928 0.00000 0.18094 28 A12 0.01408 0.00116 0.00011 0.28217 29 A13 0.01436 -0.02101 0.00000 0.34436 30 A14 -0.00679 -0.01802 0.00000 0.34436 31 A15 0.01688 -0.01974 0.00000 0.34436 32 A16 -0.07369 0.07434 0.00000 0.34441 33 A17 -0.00679 -0.01802 0.00000 0.34441 34 A18 0.01436 -0.02101 0.00000 0.34441 35 A19 0.01408 0.00116 0.00000 0.34471 36 A20 0.00143 0.01928 -0.00004 0.34590 37 A21 0.01688 -0.01974 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00001 0.34671 39 A23 -0.01050 -0.00021 0.00000 0.37310 40 A24 0.01050 0.00021 0.00000 0.39079 41 A25 0.07369 -0.07434 0.00000 0.39079 42 A26 0.00679 0.01802 0.00004 0.50631 43 A27 -0.01436 0.02101 0.000001000.00000 44 A28 -0.01408 -0.00116 0.000001000.00000 45 A29 -0.00143 -0.01928 0.000001000.00000 46 A30 -0.01688 0.01974 0.000001000.00000 47 D1 0.06132 -0.05690 0.000001000.00000 48 D2 0.06340 -0.05686 0.000001000.00000 49 D3 0.05652 -0.03720 0.000001000.00000 50 D4 0.05860 -0.03716 0.000001000.00000 51 D5 -0.00827 -0.03200 0.000001000.00000 52 D6 -0.00618 -0.03195 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03749 -0.00303 0.000001000.00000 55 D9 0.08883 -0.12680 0.000001000.00000 56 D10 -0.08883 0.12680 0.000001000.00000 57 D11 -0.05134 0.12377 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03749 0.00303 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05134 -0.12377 0.000001000.00000 62 D16 0.06132 -0.05690 0.000001000.00000 63 D17 0.05652 -0.03720 0.000001000.00000 64 D18 -0.00827 -0.03200 0.000001000.00000 65 D19 0.06340 -0.05686 0.000001000.00000 66 D20 0.05860 -0.03716 0.000001000.00000 67 D21 -0.00618 -0.03195 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03749 -0.00303 0.000001000.00000 70 D24 0.08883 -0.12680 0.000001000.00000 71 D25 -0.08883 0.12680 0.000001000.00000 72 D26 -0.05134 0.12377 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03749 0.00303 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05134 -0.12377 0.000001000.00000 77 D31 -0.06132 0.05690 0.000001000.00000 78 D32 -0.06340 0.05686 0.000001000.00000 79 D33 0.00827 0.03200 0.000001000.00000 80 D34 0.00618 0.03195 0.000001000.00000 81 D35 -0.05652 0.03720 0.000001000.00000 82 D36 -0.05860 0.03716 0.000001000.00000 83 D37 -0.06132 0.05690 0.000001000.00000 84 D38 0.00827 0.03200 0.000001000.00000 85 D39 -0.05652 0.03720 0.000001000.00000 86 D40 -0.06340 0.05686 0.000001000.00000 87 D41 0.00618 0.03195 0.000001000.00000 88 D42 -0.05860 0.03716 0.000001000.00000 RFO step: Lambda0=1.387661157D-02 Lambda=-6.22642823D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044917 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.95D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00002 0.00000 -0.00017 -0.00017 2.62537 R2 5.94644 -0.00008 0.00000 -0.00028 -0.00028 5.94616 R3 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R4 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R5 2.62554 -0.00002 0.00000 -0.00017 -0.00017 2.62537 R6 2.03306 0.00000 0.00000 0.00002 0.00002 2.03308 R7 5.94644 -0.00008 0.00000 -0.00026 -0.00028 5.94616 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R9 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R10 2.62554 -0.00002 0.00000 -0.00017 -0.00017 2.62537 R11 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R12 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R13 2.62554 -0.00002 0.00000 -0.00017 -0.00017 2.62537 R14 2.03306 0.00000 0.00000 0.00002 0.00002 2.03308 R15 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 A1 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A2 2.07712 0.00002 0.00000 -0.00007 -0.00007 2.07705 A3 2.07425 0.00002 0.00000 0.00047 0.00047 2.07472 A4 2.45509 -0.00004 0.00000 -0.00087 -0.00087 2.45422 A5 1.69388 0.00004 0.00000 0.00057 0.00057 1.69445 A6 1.98655 -0.00002 0.00000 0.00000 0.00000 1.98655 A7 2.10296 0.00002 0.00000 0.00017 0.00017 2.10312 A8 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A9 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A10 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A11 2.07712 0.00002 0.00000 -0.00007 -0.00007 2.07705 A12 2.07425 0.00002 0.00000 0.00047 0.00047 2.07472 A13 2.45509 -0.00004 0.00000 -0.00087 -0.00087 2.45422 A14 1.69388 0.00004 0.00000 0.00057 0.00057 1.69445 A15 1.98655 -0.00002 0.00000 0.00000 0.00000 1.98655 A16 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A17 1.69388 0.00004 0.00000 0.00057 0.00057 1.69445 A18 2.45509 -0.00004 0.00000 -0.00087 -0.00087 2.45422 A19 2.07425 0.00002 0.00000 0.00047 0.00047 2.07472 A20 2.07712 0.00002 0.00000 -0.00007 -0.00007 2.07705 A21 1.98655 -0.00002 0.00000 0.00000 0.00000 1.98655 A22 2.10296 0.00002 0.00000 0.00017 0.00017 2.10312 A23 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A24 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A25 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A26 1.69388 0.00004 0.00000 0.00057 0.00057 1.69445 A27 2.45509 -0.00004 0.00000 -0.00087 -0.00087 2.45422 A28 2.07425 0.00002 0.00000 0.00047 0.00047 2.07472 A29 2.07712 0.00002 0.00000 -0.00007 -0.00007 2.07705 A30 1.98655 -0.00002 0.00000 0.00000 0.00000 1.98655 D1 0.76288 0.00003 0.00000 0.00019 0.00019 0.76307 D2 -2.02398 0.00002 0.00000 -0.00013 -0.00013 -2.02412 D3 3.10332 -0.00002 0.00000 -0.00085 -0.00085 3.10247 D4 0.31646 -0.00004 0.00000 -0.00117 -0.00117 0.31529 D5 -0.62513 0.00001 0.00000 -0.00012 -0.00012 -0.62525 D6 2.87119 0.00000 0.00000 -0.00044 -0.00044 2.87075 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05095 -0.00001 0.00000 -0.00023 -0.00023 1.05072 D9 -1.43559 0.00000 0.00000 0.00009 0.00008 -1.43551 D10 1.43559 0.00000 0.00000 -0.00009 -0.00008 1.43551 D11 -0.65505 0.00000 0.00000 -0.00032 -0.00032 -0.65536 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05095 0.00001 0.00000 0.00023 0.00023 -1.05072 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65505 0.00000 0.00000 0.00032 0.00032 0.65536 D16 -0.76288 -0.00003 0.00000 -0.00019 -0.00019 -0.76307 D17 -3.10332 0.00002 0.00000 0.00085 0.00085 -3.10247 D18 0.62513 -0.00001 0.00000 0.00012 0.00012 0.62525 D19 2.02398 -0.00002 0.00000 0.00013 0.00013 2.02412 D20 -0.31646 0.00004 0.00000 0.00117 0.00117 -0.31529 D21 -2.87119 0.00000 0.00000 0.00044 0.00044 -2.87075 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05095 0.00001 0.00000 0.00023 0.00023 -1.05072 D24 1.43559 0.00000 0.00000 -0.00008 -0.00008 1.43551 D25 -1.43559 0.00000 0.00000 0.00008 0.00008 -1.43551 D26 0.65505 0.00000 0.00000 0.00031 0.00032 0.65536 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.05095 -0.00001 0.00000 -0.00023 -0.00023 1.05072 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65505 0.00000 0.00000 -0.00031 -0.00032 -0.65536 D31 0.76288 0.00003 0.00000 0.00019 0.00019 0.76307 D32 -2.02398 0.00002 0.00000 -0.00013 -0.00013 -2.02412 D33 -0.62513 0.00001 0.00000 -0.00012 -0.00012 -0.62525 D34 2.87119 0.00000 0.00000 -0.00044 -0.00044 2.87075 D35 3.10332 -0.00002 0.00000 -0.00085 -0.00085 3.10247 D36 0.31646 -0.00004 0.00000 -0.00117 -0.00117 0.31529 D37 -0.76288 -0.00003 0.00000 -0.00019 -0.00019 -0.76307 D38 0.62513 -0.00001 0.00000 0.00012 0.00012 0.62525 D39 -3.10332 0.00002 0.00000 0.00085 0.00085 -3.10247 D40 2.02398 -0.00002 0.00000 0.00013 0.00013 2.02412 D41 -2.87119 0.00000 0.00000 0.00044 0.00044 -2.87075 D42 -0.31646 0.00004 0.00000 0.00117 0.00117 -0.31529 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-3.113235D-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) 3.1467 6.0191 1.5481 -DE/DX = -0.0001 ! ! 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) 3.1467 1.5481 6.0191 -DE/DX = -0.0001 ! ! 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) 57.7522 28.1631 112.6721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0103 121.8701 109.7814 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8456 121.6516 109.7419 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6663 145.459 108.1899 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0522 95.9939 109.6059 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.821 116.4778 106.66 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4907 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1942 118.9815 115.7272 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1942 115.7272 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7522 112.6721 28.1631 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0103 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8456 109.7419 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6663 108.1899 145.459 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0522 109.6059 95.9939 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.821 106.66 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7522 112.6721 28.1631 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0522 109.6059 95.9939 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6663 108.1899 145.459 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8456 109.7419 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0103 109.7814 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.821 106.66 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4907 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1942 115.7272 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1942 118.9815 115.7272 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7522 28.1631 112.6721 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0522 95.9939 109.6059 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6663 145.459 108.1899 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8456 121.6516 109.7419 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0103 121.8701 109.7814 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.821 116.4778 106.66 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7099 26.2177 118.5282 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9657 -152.9621 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8074 179.5641 -120.8235 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1319 0.3843 59.9729 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8174 -0.714 -3.9022 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.507 -179.8937 176.8943 -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) 60.2152 22.8099 57.4932 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2533 -137.7856 -58.4441 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2533 137.7856 58.4441 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5315 -19.4045 -64.0627 -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) -60.2152 -22.8099 -57.4932 -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) 37.5315 19.4045 64.0627 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7099 -118.5282 -26.2177 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.8074 120.8235 -179.5641 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8174 3.9022 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9657 60.6754 152.9621 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1319 -59.9729 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.507 -176.8943 179.8937 -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) -60.2152 -57.4932 -22.8099 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2533 58.4441 137.7856 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2533 -58.4441 -137.7856 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5315 64.0627 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) 60.2152 57.4932 22.8099 -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) -37.5315 -64.0627 -19.4045 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7099 118.5282 26.2177 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9657 -60.6754 -152.9621 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8174 -3.9022 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.507 176.8943 -179.8937 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.8074 -120.8235 179.5641 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1319 59.9729 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7099 -26.2177 -118.5282 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8174 0.714 3.9022 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.8074 -179.5641 120.8235 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9657 152.9621 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.507 179.8937 -176.8943 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1319 -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 -1.511059 0.111429 -0.423961 2 6 0 -1.118398 -0.471473 0.774539 3 6 0 -0.141551 0.125261 1.561964 4 6 0 0.141551 -0.125261 -1.561964 5 6 0 1.118398 0.471473 -0.774539 6 6 0 1.511059 -0.111429 0.423961 7 1 0 -2.243847 -0.389248 -1.032312 8 1 0 -1.319784 -1.518151 0.920706 9 1 0 1.319784 1.518151 -0.920706 10 1 0 1.550652 -1.182897 0.490699 11 1 0 2.243847 0.389248 1.032312 12 1 0 -1.550652 1.182897 -0.490699 13 1 0 0.169856 -0.364870 2.467803 14 1 0 -0.100221 1.197547 1.612572 15 1 0 0.100221 -1.197547 -1.612572 16 1 0 -0.169856 0.364870 -2.467803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389374 0.000000 3 C 2.412393 1.389374 0.000000 4 C 2.020444 2.677047 3.146718 0.000000 5 C 2.677047 2.879591 2.677047 1.389374 0.000000 6 C 3.146718 2.677047 2.020444 2.412393 1.389374 7 H 1.075987 2.130284 3.378556 2.457712 3.480228 8 H 2.121378 1.075851 2.121378 3.199889 3.574519 9 H 3.199889 3.574519 3.199889 2.121378 1.075851 10 H 3.447601 2.776782 2.392162 2.705103 2.127113 11 H 4.036984 3.480228 2.457712 3.378556 2.130284 12 H 1.074275 2.127113 2.705103 2.392162 2.776782 13 H 3.378556 2.130284 1.075987 4.036984 3.480228 14 H 2.705103 2.127113 1.074275 3.447601 2.776782 15 H 2.392162 2.776782 3.447601 1.074275 2.127113 16 H 2.457712 3.480228 4.036984 1.075987 2.130284 6 7 8 9 10 6 C 0.000000 7 H 4.036984 0.000000 8 H 3.199889 2.437744 0.000000 9 H 2.121378 4.043525 4.424618 0.000000 10 H 1.074275 4.165053 2.921763 3.056309 0.000000 11 H 1.075987 5.000814 4.043525 2.437744 1.801529 12 H 3.447601 1.801529 3.056309 2.921763 4.022214 13 H 2.457712 4.251749 2.437744 4.043525 2.546509 14 H 2.392162 3.756124 3.056309 2.921763 3.106525 15 H 2.705103 2.546509 2.921763 3.056309 2.554939 16 H 3.378556 2.632635 4.043525 2.437744 3.756124 11 12 13 14 15 11 H 0.000000 12 H 4.165053 0.000000 13 H 2.632635 3.756124 0.000000 14 H 2.546509 2.554939 1.801529 0.000000 15 H 3.756124 3.106525 4.165053 4.022214 0.000000 16 H 4.251749 2.546509 5.000814 4.165053 1.801529 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 1.010222 -1.206197 2 6 0 -0.627606 1.295810 0.000000 3 6 0 0.000000 1.010222 1.206197 4 6 0 0.000000 -1.010222 -1.206197 5 6 0 0.627606 -1.295810 0.000000 6 6 0 0.000000 -1.010222 1.206197 7 1 0 -0.522213 1.208299 -2.125874 8 1 0 -1.696236 1.420244 0.000000 9 1 0 1.696236 -1.420244 0.000000 10 1 0 -1.065134 -1.130537 1.277469 11 1 0 0.522213 -1.208299 2.125874 12 1 0 1.065134 1.130537 -1.277469 13 1 0 -0.522213 1.208299 2.125874 14 1 0 1.065134 1.130537 1.277469 15 1 0 -1.065134 -1.130537 -1.277469 16 1 0 0.522213 -1.208299 -2.125874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907827 4.0328747 2.4713406 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10050 -1.03224 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63082 -0.60676 Alpha occ. eigenvalues -- -0.57213 -0.52888 -0.50792 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47904 -0.33715 -0.28105 Alpha virt. eigenvalues -- 0.14404 0.20679 0.28010 0.28804 0.30977 Alpha virt. eigenvalues -- 0.32778 0.33089 0.34111 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38829 0.41858 0.53017 0.53982 Alpha virt. eigenvalues -- 0.57301 0.57347 0.88000 0.88838 0.89364 Alpha virt. eigenvalues -- 0.93604 0.97955 0.98267 1.06958 1.07127 Alpha virt. eigenvalues -- 1.07484 1.09165 1.12130 1.14702 1.20015 Alpha virt. eigenvalues -- 1.26121 1.28940 1.29573 1.31542 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40626 1.41944 1.43382 Alpha virt. eigenvalues -- 1.45960 1.48882 1.61258 1.62702 1.67679 Alpha virt. eigenvalues -- 1.77704 1.95843 2.00039 2.28220 2.30814 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373070 0.438418 -0.112842 0.093328 -0.055773 -0.018420 2 C 0.438418 5.303719 0.438418 -0.055773 -0.052557 -0.055773 3 C -0.112842 0.438418 5.373070 -0.018420 -0.055773 0.093328 4 C 0.093328 -0.055773 -0.018420 5.373070 0.438418 -0.112842 5 C -0.055773 -0.052557 -0.055773 0.438418 5.303719 0.438418 6 C -0.018420 -0.055773 0.093328 -0.112842 0.438418 5.373070 7 H 0.387648 -0.044462 0.003384 -0.010529 0.001081 0.000186 8 H -0.042374 0.407658 -0.042374 0.000215 0.000010 0.000215 9 H 0.000215 0.000010 0.000215 -0.042374 0.407658 -0.042374 10 H 0.000461 -0.006392 -0.021014 0.000550 -0.049771 0.397071 11 H 0.000186 0.001081 -0.010529 0.003384 -0.044462 0.387648 12 H 0.397071 -0.049771 0.000550 -0.021014 -0.006392 0.000461 13 H 0.003384 -0.044462 0.387648 0.000186 0.001081 -0.010529 14 H 0.000550 -0.049771 0.397071 0.000461 -0.006392 -0.021014 15 H -0.021014 -0.006392 0.000461 0.397071 -0.049771 0.000550 16 H -0.010529 0.001081 0.000186 0.387648 -0.044462 0.003384 7 8 9 10 11 12 1 C 0.387648 -0.042374 0.000215 0.000461 0.000186 0.397071 2 C -0.044462 0.407658 0.000010 -0.006392 0.001081 -0.049771 3 C 0.003384 -0.042374 0.000215 -0.021014 -0.010529 0.000550 4 C -0.010529 0.000215 -0.042374 0.000550 0.003384 -0.021014 5 C 0.001081 0.000010 0.407658 -0.049771 -0.044462 -0.006392 6 C 0.000186 0.000215 -0.042374 0.397071 0.387648 0.000461 7 H 0.471723 -0.002377 -0.000016 -0.000011 0.000000 -0.024075 8 H -0.002377 0.468772 0.000004 0.000398 -0.000016 0.002276 9 H -0.000016 0.000004 0.468772 0.002276 -0.002377 0.000398 10 H -0.000011 0.000398 0.002276 0.474463 -0.024075 -0.000005 11 H 0.000000 -0.000016 -0.002377 -0.024075 0.471723 -0.000011 12 H -0.024075 0.002276 0.000398 -0.000005 -0.000011 0.474463 13 H -0.000062 -0.002377 -0.000016 -0.000562 -0.000290 -0.000042 14 H -0.000042 0.002276 0.000398 0.000960 -0.000562 0.001859 15 H -0.000562 0.000398 0.002276 0.001859 -0.000042 0.000960 16 H -0.000290 -0.000016 -0.002377 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003384 0.000550 -0.021014 -0.010529 2 C -0.044462 -0.049771 -0.006392 0.001081 3 C 0.387648 0.397071 0.000461 0.000186 4 C 0.000186 0.000461 0.397071 0.387648 5 C 0.001081 -0.006392 -0.049771 -0.044462 6 C -0.010529 -0.021014 0.000550 0.003384 7 H -0.000062 -0.000042 -0.000562 -0.000290 8 H -0.002377 0.002276 0.000398 -0.000016 9 H -0.000016 0.000398 0.002276 -0.002377 10 H -0.000562 0.000960 0.001859 -0.000042 11 H -0.000290 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000960 -0.000562 13 H 0.471723 -0.024075 -0.000011 0.000000 14 H -0.024075 0.474463 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474463 -0.024075 16 H 0.000000 -0.000011 -0.024075 0.471723 Mulliken charges: 1 1 C -0.433378 2 C -0.225032 3 C -0.433378 4 C -0.433378 5 C -0.225032 6 C -0.433378 7 H 0.218404 8 H 0.207312 9 H 0.207312 10 H 0.223835 11 H 0.218404 12 H 0.223835 13 H 0.218404 14 H 0.223835 15 H 0.223835 16 H 0.218404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 2 C -0.017721 3 C 0.008860 4 C 0.008860 5 C -0.017721 6 C 0.008860 Electronic spatial extent (au): = 569.9368 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= -36.3673 YY= -44.8820 ZZ= -35.6436 XY= 0.0766 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5970 YY= -5.9177 ZZ= 3.3208 XY= 0.0766 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= -100.7292 YYYY= -393.4672 ZZZZ= -308.2028 XXXY= 29.5342 XXXZ= 0.0000 YYYX= 34.8370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9883 XXZZ= -69.6149 YYZZ= -110.6898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9717 N-N= 2.317487891277D+02 E-N=-1.001837381650D+03 KE= 2.312254921941D+02 Symmetry AG KE= 7.470562150315D+01 Symmetry BG KE= 3.950831691684D+01 Symmetry AU KE= 4.131912241308D+01 Symmetry BU KE= 7.569243136102D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RHF|3-21G|C6H10|MKN112|15-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.5110589915,0.1114288164,-0.4239612619|C,-1.1183981498,-0.471473 0549,0.7745389007|C,-0.1415512038,0.1252608942,1.5619640757|C,0.141551 2035,-0.1252608941,-1.5619640755|C,1.1183981495,0.471473055,-0.7745389 006|C,1.5110589913,-0.1114288163,0.423961262|H,-2.243847432,-0.3892483 898,-1.0323121949|H,-1.3197836323,-1.5181510099,0.920705885|H,1.319783 632,1.51815101,-0.9207058848|H,1.5506517516,-1.1828972851,0.490698833| H,2.2438474318,0.38924839,1.032312195|H,-1.5506517519,1.1828972852,-0. 4906988328|H,0.16985628,-0.3648698957,2.4678032495|H,-0.1002214159,1.1 975466836,1.6125724157|H,0.1002214156,-1.1975466835,-1.6125724155|H,-0 .1698562803,0.3648698959,-2.4678032493||Version=EM64W-G09RevD.01|State =1-AG|HF=-231.6193222|RMSD=7.471e-009|RMSF=4.949e-005|Dipole=0.,0.,0.| Quadrupole=-2.1397717,1.8571866,0.2825852,0.5626814,3.1742509,-0.38376 83|PG=C02H [SGH(C2H2),X(C4H8)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:09:04 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=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5110589915,0.1114288164,-0.4239612619 C,0,-1.1183981498,-0.4714730549,0.7745389007 C,0,-0.1415512038,0.1252608942,1.5619640757 C,0,0.1415512035,-0.1252608941,-1.5619640755 C,0,1.1183981495,0.471473055,-0.7745389006 C,0,1.5110589913,-0.1114288163,0.423961262 H,0,-2.243847432,-0.3892483898,-1.0323121949 H,0,-1.3197836323,-1.5181510099,0.920705885 H,0,1.319783632,1.51815101,-0.9207058848 H,0,1.5506517516,-1.1828972851,0.490698833 H,0,2.2438474318,0.38924839,1.032312195 H,0,-1.5506517519,1.1828972852,-0.4906988328 H,0,0.16985628,-0.3648698957,2.4678032495 H,0,-0.1002214159,1.1975466836,1.6125724157 H,0,0.1002214156,-1.1975466835,-1.6125724155 H,0,-0.1698562803,0.3648698959,-2.4678032493 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) 3.1467 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) 3.1467 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) 57.7522 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0103 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8456 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6663 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0522 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.821 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4907 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1942 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1942 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7522 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0103 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8456 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6663 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0522 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.821 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7522 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0522 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6663 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8456 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0103 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.821 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4907 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1942 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1942 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7522 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0522 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6663 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8456 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0103 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.821 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7099 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9657 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.8074 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1319 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8174 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.507 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2152 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2533 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2533 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5315 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2152 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5315 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7099 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.8074 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8174 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9657 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1319 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.507 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2152 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2533 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2533 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5315 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2152 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5315 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7099 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9657 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8174 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.507 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.8074 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1319 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7099 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8174 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.8074 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9657 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.507 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1319 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 -1.511059 0.111429 -0.423961 2 6 0 -1.118398 -0.471473 0.774539 3 6 0 -0.141551 0.125261 1.561964 4 6 0 0.141551 -0.125261 -1.561964 5 6 0 1.118398 0.471473 -0.774539 6 6 0 1.511059 -0.111429 0.423961 7 1 0 -2.243847 -0.389248 -1.032312 8 1 0 -1.319784 -1.518151 0.920706 9 1 0 1.319784 1.518151 -0.920706 10 1 0 1.550652 -1.182897 0.490699 11 1 0 2.243847 0.389248 1.032312 12 1 0 -1.550652 1.182897 -0.490699 13 1 0 0.169856 -0.364870 2.467803 14 1 0 -0.100221 1.197547 1.612572 15 1 0 0.100221 -1.197547 -1.612572 16 1 0 -0.169856 0.364870 -2.467803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389374 0.000000 3 C 2.412393 1.389374 0.000000 4 C 2.020444 2.677047 3.146718 0.000000 5 C 2.677047 2.879591 2.677047 1.389374 0.000000 6 C 3.146718 2.677047 2.020444 2.412393 1.389374 7 H 1.075987 2.130284 3.378556 2.457712 3.480228 8 H 2.121378 1.075851 2.121378 3.199889 3.574519 9 H 3.199889 3.574519 3.199889 2.121378 1.075851 10 H 3.447601 2.776782 2.392162 2.705103 2.127113 11 H 4.036984 3.480228 2.457712 3.378556 2.130284 12 H 1.074275 2.127113 2.705103 2.392162 2.776782 13 H 3.378556 2.130284 1.075987 4.036984 3.480228 14 H 2.705103 2.127113 1.074275 3.447601 2.776782 15 H 2.392162 2.776782 3.447601 1.074275 2.127113 16 H 2.457712 3.480228 4.036984 1.075987 2.130284 6 7 8 9 10 6 C 0.000000 7 H 4.036984 0.000000 8 H 3.199889 2.437744 0.000000 9 H 2.121378 4.043525 4.424618 0.000000 10 H 1.074275 4.165053 2.921763 3.056309 0.000000 11 H 1.075987 5.000814 4.043525 2.437744 1.801529 12 H 3.447601 1.801529 3.056309 2.921763 4.022214 13 H 2.457712 4.251749 2.437744 4.043525 2.546509 14 H 2.392162 3.756124 3.056309 2.921763 3.106525 15 H 2.705103 2.546509 2.921763 3.056309 2.554939 16 H 3.378556 2.632635 4.043525 2.437744 3.756124 11 12 13 14 15 11 H 0.000000 12 H 4.165053 0.000000 13 H 2.632635 3.756124 0.000000 14 H 2.546509 2.554939 1.801529 0.000000 15 H 3.756124 3.106525 4.165053 4.022214 0.000000 16 H 4.251749 2.546509 5.000814 4.165053 1.801529 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 1.010222 -1.206197 2 6 0 -0.627606 1.295810 0.000000 3 6 0 0.000000 1.010222 1.206197 4 6 0 0.000000 -1.010222 -1.206197 5 6 0 0.627606 -1.295810 0.000000 6 6 0 0.000000 -1.010222 1.206197 7 1 0 -0.522213 1.208299 -2.125874 8 1 0 -1.696236 1.420244 0.000000 9 1 0 1.696236 -1.420244 0.000000 10 1 0 -1.065134 -1.130537 1.277469 11 1 0 0.522213 -1.208299 2.125874 12 1 0 1.065134 1.130537 -1.277469 13 1 0 -0.522213 1.208299 2.125874 14 1 0 1.065134 1.130537 1.277469 15 1 0 -1.065134 -1.130537 -1.277469 16 1 0 0.522213 -1.208299 -2.125874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907827 4.0328747 2.4713406 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 231.7487891277 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_opt_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -231.619322199 A.U. after 1 cycles NFock= 1 Conv=0.80D-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 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-12 6.80D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.09D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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= 5.01D-03 2.65D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.39D-04 3.79D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.20D-06 3.63D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.08D-08 4.54D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.19D-10 3.47D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.76D-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= 1.78D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10050 -1.03224 -0.95518 -0.87202 Alpha occ. eigenvalues -- -0.76457 -0.74765 -0.65471 -0.63082 -0.60676 Alpha occ. eigenvalues -- -0.57213 -0.52888 -0.50792 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47904 -0.33715 -0.28105 Alpha virt. eigenvalues -- 0.14404 0.20679 0.28010 0.28804 0.30977 Alpha virt. eigenvalues -- 0.32778 0.33089 0.34111 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38829 0.41858 0.53017 0.53982 Alpha virt. eigenvalues -- 0.57301 0.57347 0.88000 0.88838 0.89364 Alpha virt. eigenvalues -- 0.93604 0.97955 0.98267 1.06958 1.07127 Alpha virt. eigenvalues -- 1.07484 1.09165 1.12130 1.14702 1.20015 Alpha virt. eigenvalues -- 1.26121 1.28940 1.29573 1.31542 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40626 1.41944 1.43382 Alpha virt. eigenvalues -- 1.45960 1.48882 1.61258 1.62702 1.67679 Alpha virt. eigenvalues -- 1.77704 1.95843 2.00039 2.28220 2.30814 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373070 0.438418 -0.112842 0.093328 -0.055773 -0.018420 2 C 0.438418 5.303719 0.438418 -0.055773 -0.052557 -0.055773 3 C -0.112842 0.438418 5.373070 -0.018420 -0.055773 0.093328 4 C 0.093328 -0.055773 -0.018420 5.373070 0.438418 -0.112842 5 C -0.055773 -0.052557 -0.055773 0.438418 5.303719 0.438418 6 C -0.018420 -0.055773 0.093328 -0.112842 0.438418 5.373070 7 H 0.387648 -0.044462 0.003384 -0.010529 0.001081 0.000186 8 H -0.042374 0.407658 -0.042374 0.000215 0.000010 0.000215 9 H 0.000215 0.000010 0.000215 -0.042374 0.407658 -0.042374 10 H 0.000461 -0.006392 -0.021014 0.000550 -0.049771 0.397071 11 H 0.000186 0.001081 -0.010529 0.003384 -0.044462 0.387648 12 H 0.397071 -0.049771 0.000550 -0.021014 -0.006392 0.000461 13 H 0.003384 -0.044462 0.387648 0.000186 0.001081 -0.010529 14 H 0.000550 -0.049771 0.397071 0.000461 -0.006392 -0.021014 15 H -0.021014 -0.006392 0.000461 0.397071 -0.049771 0.000550 16 H -0.010529 0.001081 0.000186 0.387648 -0.044462 0.003384 7 8 9 10 11 12 1 C 0.387648 -0.042374 0.000215 0.000461 0.000186 0.397071 2 C -0.044462 0.407658 0.000010 -0.006392 0.001081 -0.049771 3 C 0.003384 -0.042374 0.000215 -0.021014 -0.010529 0.000550 4 C -0.010529 0.000215 -0.042374 0.000550 0.003384 -0.021014 5 C 0.001081 0.000010 0.407658 -0.049771 -0.044462 -0.006392 6 C 0.000186 0.000215 -0.042374 0.397071 0.387648 0.000461 7 H 0.471723 -0.002377 -0.000016 -0.000011 0.000000 -0.024075 8 H -0.002377 0.468772 0.000004 0.000398 -0.000016 0.002276 9 H -0.000016 0.000004 0.468772 0.002276 -0.002377 0.000398 10 H -0.000011 0.000398 0.002276 0.474463 -0.024075 -0.000005 11 H 0.000000 -0.000016 -0.002377 -0.024075 0.471723 -0.000011 12 H -0.024075 0.002276 0.000398 -0.000005 -0.000011 0.474463 13 H -0.000062 -0.002377 -0.000016 -0.000562 -0.000290 -0.000042 14 H -0.000042 0.002276 0.000398 0.000960 -0.000562 0.001859 15 H -0.000562 0.000398 0.002276 0.001859 -0.000042 0.000960 16 H -0.000290 -0.000016 -0.002377 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003384 0.000550 -0.021014 -0.010529 2 C -0.044462 -0.049771 -0.006392 0.001081 3 C 0.387648 0.397071 0.000461 0.000186 4 C 0.000186 0.000461 0.397071 0.387648 5 C 0.001081 -0.006392 -0.049771 -0.044462 6 C -0.010529 -0.021014 0.000550 0.003384 7 H -0.000062 -0.000042 -0.000562 -0.000290 8 H -0.002377 0.002276 0.000398 -0.000016 9 H -0.000016 0.000398 0.002276 -0.002377 10 H -0.000562 0.000960 0.001859 -0.000042 11 H -0.000290 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000960 -0.000562 13 H 0.471723 -0.024075 -0.000011 0.000000 14 H -0.024075 0.474463 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474463 -0.024075 16 H 0.000000 -0.000011 -0.024075 0.471723 Mulliken charges: 1 1 C -0.433378 2 C -0.225032 3 C -0.433378 4 C -0.433378 5 C -0.225032 6 C -0.433378 7 H 0.218404 8 H 0.207312 9 H 0.207312 10 H 0.223835 11 H 0.218404 12 H 0.223835 13 H 0.218404 14 H 0.223835 15 H 0.223835 16 H 0.218404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 2 C -0.017721 3 C 0.008860 4 C 0.008860 5 C -0.017721 6 C 0.008860 APT charges: 1 1 C 0.084218 2 C -0.212490 3 C 0.084218 4 C 0.084218 5 C -0.212490 6 C 0.084218 7 H 0.018060 8 H 0.027469 9 H 0.027469 10 H -0.009767 11 H 0.018060 12 H -0.009767 13 H 0.018060 14 H -0.009767 15 H -0.009767 16 H 0.018060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092511 2 C -0.185021 3 C 0.092511 4 C 0.092511 5 C -0.185021 6 C 0.092511 Electronic spatial extent (au): = 569.9368 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= -36.3673 YY= -44.8820 ZZ= -35.6436 XY= 0.0766 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5970 YY= -5.9177 ZZ= 3.3208 XY= 0.0766 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= -100.7292 YYYY= -393.4672 ZZZZ= -308.2028 XXXY= 29.5342 XXXZ= 0.0000 YYYX= 34.8370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9883 XXZZ= -69.6149 YYZZ= -110.6898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9717 N-N= 2.317487891277D+02 E-N=-1.001837381745D+03 KE= 2.312254922266D+02 Symmetry AG KE= 7.470562150946D+01 Symmetry BG KE= 3.950831691598D+01 Symmetry AU KE= 4.131912241607D+01 Symmetry BU KE= 7.569243138510D+01 Exact polarizability: 53.550 -8.608 60.396 0.000 0.000 70.937 Approx polarizability: 50.682 -10.885 59.091 0.000 0.000 69.190 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 --- -818.1567 -0.0017 -0.0016 -0.0010 5.6501 6.6672 Low frequencies --- 7.3863 209.7220 395.7660 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0198008 7.4833253 2.5587065 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 -- -818.1567 209.7220 395.7660 Red. masses -- 9.8847 2.2189 6.7582 Frc consts -- 3.8984 0.0575 0.6237 IR Inten -- 5.8965 1.5706 0.0000 Raman Activ -- 0.0000 0.0000 16.8533 Depolar (P) -- 0.0000 0.0000 0.3846 Depolar (U) -- 0.0000 0.0000 0.5556 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 -- 419.1598 422.1311 497.1692 Red. masses -- 4.3758 1.9982 1.8040 Frc consts -- 0.4530 0.2098 0.2627 IR Inten -- 0.0000 6.3383 0.0000 Raman Activ -- 17.2074 0.0000 3.8777 Depolar (P) -- 0.7500 0.7500 0.5422 Depolar (U) -- 0.8571 0.8571 0.7031 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 -- 528.2108 574.8629 876.0727 Red. masses -- 1.5775 2.6385 1.6028 Frc consts -- 0.2593 0.5137 0.7248 IR Inten -- 1.2930 0.0000 171.9496 Raman Activ -- 0.0000 36.2459 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 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 0.36 0.00 -0.02 0.59 0.00 -0.09 -0.36 0.00 9 1 -0.03 0.36 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 -- 876.5928 904.9472 909.6292 Red. masses -- 1.3908 1.1818 1.1448 Frc consts -- 0.6297 0.5702 0.5581 IR Inten -- 0.0000 30.3407 0.0000 Raman Activ -- 9.7582 0.0000 0.7461 Depolar (P) -- 0.7219 0.7492 0.7500 Depolar (U) -- 0.8385 0.8566 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 -- 1019.1711 1086.9196 1097.0224 Red. masses -- 1.2974 1.9480 1.2737 Frc consts -- 0.7940 1.3559 0.9031 IR Inten -- 3.4574 0.0000 38.3601 Raman Activ -- 0.0000 36.5619 0.0000 Depolar (P) -- 0.0000 0.1280 0.0000 Depolar (U) -- 0.0000 0.2270 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 -- 1107.4941 1135.2360 1137.4383 Red. masses -- 1.0523 1.7030 1.0262 Frc consts -- 0.7605 1.2931 0.7823 IR Inten -- 0.0000 4.3448 2.7772 Raman Activ -- 3.5723 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.1011 Depolar (U) -- 0.8571 0.0000 0.1837 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 0.33 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.26 -0.03 0.33 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 -- 1164.8597 1222.0550 1247.3759 Red. masses -- 1.2577 1.1708 1.2330 Frc consts -- 1.0055 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0129 12.6588 7.7012 Depolar (P) -- 0.6654 0.0871 0.7500 Depolar (U) -- 0.7991 0.1602 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 -0.35 -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 0.35 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 0.35 -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 -0.35 0.06 22 23 24 BU AU AG Frequencies -- 1267.1915 1367.6240 1391.6063 Red. masses -- 1.3421 1.4599 1.8716 Frc consts -- 1.2698 1.6088 2.1355 IR Inten -- 6.1713 2.9593 0.0000 Raman Activ -- 0.0000 0.0000 23.8995 Depolar (P) -- 0.0000 0.2916 0.2114 Depolar (U) -- 0.0000 0.4516 0.3490 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 -- 1411.6634 1414.4261 1575.0491 Red. masses -- 1.3664 1.9621 1.4009 Frc consts -- 1.6044 2.3128 2.0476 IR Inten -- 0.0000 1.1661 4.9158 Raman Activ -- 26.1208 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7298 Depolar (U) -- 0.8571 0.0000 0.8438 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 -- 1605.8554 1677.5928 1679.4015 Red. masses -- 1.2447 1.4310 1.2227 Frc consts -- 1.8912 2.3727 2.0318 IR Inten -- 0.0000 0.1974 11.5791 Raman Activ -- 18.3139 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 -- 1680.6167 1731.6860 3299.1455 Red. masses -- 1.2182 2.5108 1.0603 Frc consts -- 2.0272 4.4362 6.7998 IR Inten -- 0.0000 0.0000 19.1617 Raman Activ -- 18.7330 3.3198 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 -- 3299.5657 3303.9514 3305.9017 Red. masses -- 1.0588 1.0632 1.0571 Frc consts -- 6.7918 6.8383 6.8066 IR Inten -- 0.0000 0.0000 42.0173 Raman Activ -- 48.5426 149.8917 0.0000 Depolar (P) -- 0.7500 0.2645 0.1510 Depolar (U) -- 0.8571 0.4184 0.2623 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 -- 3316.8146 3319.3586 3372.3562 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0354 7.4688 IR Inten -- 26.4929 0.0000 6.3455 Raman Activ -- 0.0000 318.9326 0.0000 Depolar (P) -- 0.7500 0.1429 0.7486 Depolar (U) -- 0.8571 0.2500 0.8563 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 -- 3378.0039 3378.3191 3382.8509 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4883 7.4990 IR Inten -- 0.0000 0.0000 43.2763 Raman Activ -- 125.3214 93.3676 0.0000 Depolar (P) -- 0.6404 0.7500 0.7500 Depolar (U) -- 0.7808 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 -- 393.12277 447.50738 730.26809 X -0.24078 0.00000 0.97058 Y 0.97058 0.00000 0.24078 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22032 0.19355 0.11861 Rotational constants (GHZ): 4.59078 4.03287 2.47134 1 imaginary frequencies ignored. Zero-point vibrational energy 400694.1 (Joules/Mol) 95.76818 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.74 569.42 603.08 607.35 715.31 (Kelvin) 759.98 827.10 1260.47 1261.22 1302.02 1308.75 1466.36 1563.83 1578.37 1593.43 1633.35 1636.52 1675.97 1758.26 1794.69 1823.20 1967.70 2002.21 2031.07 2035.04 2266.14 2310.46 2413.68 2416.28 2418.03 2491.51 4746.73 4747.33 4753.64 4756.45 4772.15 4775.81 4852.06 4860.19 4860.64 4867.16 Zero-point correction= 0.152616 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158920 Thermal correction to Gibbs Free Energy= 0.124765 Sum of electronic and zero-point Energies= -231.466706 Sum of electronic and thermal Energies= -231.461347 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.131 20.849 71.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.354 14.888 7.778 Vibration 1 0.642 1.826 2.046 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409405D-57 -57.387847 -132.140400 Total V=0 0.646595D+13 12.810632 29.497571 Vib (Bot) 0.218340D-69 -69.660866 -160.400071 Vib (Bot) 1 0.947151D+00 -0.023581 -0.054297 Vib (Bot) 2 0.451749D+00 -0.345102 -0.794628 Vib (Bot) 3 0.419177D+00 -0.377603 -0.869462 Vib (Bot) 4 0.415281D+00 -0.381658 -0.878800 Vib (Bot) 5 0.331408D+00 -0.479638 -1.104406 Vib (Bot) 6 0.303279D+00 -0.518157 -1.193102 Vib (Bot) 7 0.266438D+00 -0.574404 -1.322613 Vib (V=0) 0.344837D+01 0.537613 1.237900 Vib (V=0) 1 0.157103D+01 0.196183 0.451728 Vib (V=0) 2 0.117385D+01 0.069614 0.160291 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.114997D+01 0.060686 0.139734 Vib (V=0) 5 0.109986D+01 0.041337 0.095182 Vib (V=0) 6 0.108479D+01 0.035345 0.081386 Vib (V=0) 7 0.106656D+01 0.027985 0.064438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641537D+05 4.807222 11.069037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021143 0.000072030 0.000110930 2 6 0.000100136 0.000012031 -0.000069138 3 6 -0.000096638 0.000070841 -0.000059863 4 6 0.000096638 -0.000070841 0.000059863 5 6 -0.000100136 -0.000012031 0.000069138 6 6 -0.000021143 -0.000072030 -0.000110930 7 1 0.000034014 -0.000016308 -0.000028025 8 1 -0.000011191 0.000003124 0.000007696 9 1 0.000011191 -0.000003124 -0.000007696 10 1 0.000018668 0.000022675 0.000028457 11 1 -0.000034014 0.000016308 0.000028025 12 1 -0.000018668 -0.000022675 -0.000028457 13 1 0.000038391 -0.000016264 -0.000021679 14 1 0.000020111 -0.000022284 0.000027775 15 1 -0.000020111 0.000022284 -0.000027775 16 1 -0.000038391 0.000016264 0.000021679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110930 RMS 0.000049493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081882 RMS 0.000025047 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 --- -0.27744 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01702 0.02538 0.02688 0.02833 0.02949 Eigenvalues --- 0.03101 0.03643 0.03927 0.04881 0.05160 Eigenvalues --- 0.05728 0.07219 0.07918 0.08188 0.08291 Eigenvalues --- 0.08514 0.08846 0.09571 0.14237 0.14937 Eigenvalues --- 0.15554 0.16610 0.29213 0.38966 0.39050 Eigenvalues --- 0.39056 0.39122 0.39258 0.39440 0.39640 Eigenvalues --- 0.39754 0.39756 0.39913 0.46475 0.47666 Eigenvalues --- 0.53238 0.59804 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R13 1 -0.25437 -0.25437 0.25437 0.25437 -0.24276 R5 R10 R1 A29 A11 1 -0.24276 0.24276 0.24276 0.15561 0.15561 Angle between quadratic step and forces= 44.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037515 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.64D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534 R2 5.94644 -0.00008 0.00000 -0.00010 -0.00010 5.94634 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R5 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94644 -0.00008 0.00000 -0.00010 -0.00010 5.94634 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R10 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534 R11 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62554 -0.00002 0.00000 -0.00020 -0.00020 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A2 2.07712 0.00002 0.00000 -0.00005 -0.00005 2.07707 A3 2.07425 0.00002 0.00000 0.00050 0.00050 2.07474 A4 2.45509 -0.00004 0.00000 -0.00076 -0.00076 2.45433 A5 1.69388 0.00004 0.00000 0.00049 0.00049 1.69437 A6 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 A7 2.10296 0.00002 0.00000 0.00018 0.00018 2.10314 A8 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A9 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A10 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A11 2.07712 0.00002 0.00000 -0.00005 -0.00005 2.07707 A12 2.07425 0.00002 0.00000 0.00050 0.00050 2.07474 A13 2.45509 -0.00004 0.00000 -0.00076 -0.00076 2.45433 A14 1.69388 0.00004 0.00000 0.00049 0.00049 1.69437 A15 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 A16 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A17 1.69388 0.00004 0.00000 0.00049 0.00049 1.69437 A18 2.45509 -0.00004 0.00000 -0.00076 -0.00076 2.45433 A19 2.07425 0.00002 0.00000 0.00050 0.00050 2.07474 A20 2.07712 0.00002 0.00000 -0.00005 -0.00005 2.07707 A21 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 A22 2.10296 0.00002 0.00000 0.00018 0.00018 2.10314 A23 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A24 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A25 1.00797 -0.00004 0.00000 -0.00018 -0.00018 1.00778 A26 1.69388 0.00004 0.00000 0.00049 0.00049 1.69437 A27 2.45509 -0.00004 0.00000 -0.00076 -0.00076 2.45433 A28 2.07425 0.00002 0.00000 0.00050 0.00050 2.07474 A29 2.07712 0.00002 0.00000 -0.00005 -0.00005 2.07707 A30 1.98655 -0.00002 0.00000 -0.00004 -0.00004 1.98651 D1 0.76288 0.00003 0.00000 0.00028 0.00028 0.76316 D2 -2.02398 0.00002 0.00000 0.00002 0.00002 -2.02396 D3 3.10332 -0.00002 0.00000 -0.00064 -0.00064 3.10268 D4 0.31646 -0.00004 0.00000 -0.00090 -0.00090 0.31556 D5 -0.62513 0.00001 0.00000 0.00010 0.00010 -0.62503 D6 2.87119 0.00000 0.00000 -0.00016 -0.00016 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05095 -0.00001 0.00000 -0.00031 -0.00031 1.05064 D9 -1.43559 0.00000 0.00000 0.00007 0.00007 -1.43552 D10 1.43559 0.00000 0.00000 -0.00007 -0.00007 1.43552 D11 -0.65505 0.00000 0.00000 -0.00038 -0.00038 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05095 0.00001 0.00000 0.00031 0.00031 -1.05064 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65505 0.00000 0.00000 0.00038 0.00038 0.65543 D16 -0.76288 -0.00003 0.00000 -0.00028 -0.00028 -0.76316 D17 -3.10332 0.00002 0.00000 0.00064 0.00064 -3.10268 D18 0.62513 -0.00001 0.00000 -0.00010 -0.00010 0.62503 D19 2.02398 -0.00002 0.00000 -0.00002 -0.00002 2.02396 D20 -0.31646 0.00004 0.00000 0.00090 0.00090 -0.31556 D21 -2.87119 0.00000 0.00000 0.00016 0.00016 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05095 0.00001 0.00000 0.00031 0.00031 -1.05064 D24 1.43559 0.00000 0.00000 -0.00007 -0.00007 1.43552 D25 -1.43559 0.00000 0.00000 0.00007 0.00007 -1.43552 D26 0.65505 0.00000 0.00000 0.00038 0.00038 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05095 -0.00001 0.00000 -0.00031 -0.00031 1.05064 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65505 0.00000 0.00000 -0.00038 -0.00038 -0.65543 D31 0.76288 0.00003 0.00000 0.00028 0.00028 0.76316 D32 -2.02398 0.00002 0.00000 0.00002 0.00002 -2.02396 D33 -0.62513 0.00001 0.00000 0.00010 0.00010 -0.62503 D34 2.87119 0.00000 0.00000 -0.00016 -0.00016 2.87103 D35 3.10332 -0.00002 0.00000 -0.00064 -0.00064 3.10268 D36 0.31646 -0.00004 0.00000 -0.00090 -0.00090 0.31556 D37 -0.76288 -0.00003 0.00000 -0.00028 -0.00028 -0.76316 D38 0.62513 -0.00001 0.00000 -0.00010 -0.00010 0.62503 D39 -3.10332 0.00002 0.00000 0.00064 0.00064 -3.10268 D40 2.02398 -0.00002 0.00000 -0.00002 -0.00002 2.02396 D41 -2.87119 0.00000 0.00000 0.00016 0.00016 -2.87103 D42 -0.31646 0.00004 0.00000 0.00090 0.00090 -0.31556 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-2.791231D-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) 3.1467 -DE/DX = -0.0001 ! ! 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) 3.1467 -DE/DX = -0.0001 ! ! 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) 57.7522 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0103 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8456 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6663 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0522 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.821 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4907 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1942 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1942 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7522 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0103 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8456 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6663 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0522 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.821 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7522 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0522 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6663 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8456 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0103 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.821 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4907 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1942 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1942 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7522 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0522 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6663 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8456 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0103 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.821 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7099 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8074 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1319 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8174 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.507 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2152 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2533 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2533 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5315 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2152 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5315 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7099 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.8074 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8174 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9657 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1319 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.507 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2152 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2533 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2533 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5315 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2152 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5315 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7099 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9657 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8174 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.507 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.8074 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1319 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7099 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8174 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.8074 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9657 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.507 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RHF|3-21G|C6H10|MKN112|15-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.5110589915,0.1114288164,-0.4239612619|C,-1 .1183981498,-0.4714730549,0.7745389007|C,-0.1415512038,0.1252608942,1. 5619640757|C,0.1415512035,-0.1252608941,-1.5619640755|C,1.1183981495,0 .471473055,-0.7745389006|C,1.5110589913,-0.1114288163,0.423961262|H,-2 .243847432,-0.3892483898,-1.0323121949|H,-1.3197836323,-1.5181510099,0 .920705885|H,1.319783632,1.51815101,-0.9207058848|H,1.5506517516,-1.18 28972851,0.490698833|H,2.2438474318,0.38924839,1.032312195|H,-1.550651 7519,1.1828972852,-0.4906988328|H,0.16985628,-0.3648698957,2.467803249 5|H,-0.1002214159,1.1975466836,1.6125724157|H,0.1002214156,-1.19754668 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:09:13 2015.