Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10724. 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 16-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}. chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.36937 -1.75165 -1.14938 C -5.33033 -0.58382 -0.49706 C -4.6858 0.67789 -1.01119 C -3.60724 0.89714 0.08736 C -3.63858 -0.16883 1.15243 C -2.63221 -1.00295 1.4394 H -5.84376 -2.63187 -0.72572 H -5.78386 -0.51131 0.49332 H -4.57343 -0.24997 1.71035 H -1.68382 -0.95869 0.90845 H -2.71406 -1.75786 2.21575 H -4.92953 -1.86973 -2.13727 H -5.38309 1.52751 -1.06218 H -4.25322 0.56369 -2.01453 H -2.61267 0.93044 -0.37803 H -3.77754 1.88508 0.54082 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.33591 -0.42241 0.08736 C -3.36724 -1.48837 1.15243 C -2.36088 -2.32249 1.4394 C -5.09804 -3.07119 -1.14938 C -5.059 -1.90336 -0.49706 C -4.41447 -0.64165 -1.01119 H -3.5062 0.56553 0.54082 H -4.30209 -1.56951 1.71035 H -5.51252 -1.83085 0.49332 H -3.98188 -0.75586 -2.01453 H -5.11175 0.20797 -1.06218 H -2.34134 -0.3891 -0.37803 H -2.44272 -3.0774 2.21575 H -1.41248 -2.27824 0.90845 H -4.6582 -3.18928 -2.13727 H -5.57242 -3.95141 -0.72572 Iteration 1 RMS(Cart)= 0.11884715 RMS(Int)= 0.92531772 Iteration 2 RMS(Cart)= 0.06183105 RMS(Int)= 0.91440550 Iteration 3 RMS(Cart)= 0.05454039 RMS(Int)= 0.90819460 Iteration 4 RMS(Cart)= 0.05082304 RMS(Int)= 0.90515687 Iteration 5 RMS(Cart)= 0.04757336 RMS(Int)= 0.90470208 Iteration 6 RMS(Cart)= 0.04224384 RMS(Int)= 0.90648297 Iteration 7 RMS(Cart)= 0.03755088 RMS(Int)= 0.90990180 Iteration 8 RMS(Cart)= 0.03511277 RMS(Int)= 0.91298191 Iteration 9 RMS(Cart)= 0.03148846 RMS(Int)= 0.91564268 Iteration 10 RMS(Cart)= 0.00272697 RMS(Int)= 0.91679773 Iteration 11 RMS(Cart)= 0.00115891 RMS(Int)= 0.91724126 Iteration 12 RMS(Cart)= 0.00057496 RMS(Int)= 0.91741799 Iteration 13 RMS(Cart)= 0.00032127 RMS(Int)= 0.91749318 Iteration 14 RMS(Cart)= 0.00019297 RMS(Int)= 0.91752785 Iteration 15 RMS(Cart)= 0.00011975 RMS(Int)= 0.91754525 Iteration 16 RMS(Cart)= 0.00007528 RMS(Int)= 0.91755466 Iteration 17 RMS(Cart)= 0.00004758 RMS(Int)= 0.91756006 Iteration 18 RMS(Cart)= 0.00003013 RMS(Int)= 0.91756327 Iteration 19 RMS(Cart)= 0.00001910 RMS(Int)= 0.91756524 Iteration 20 RMS(Cart)= 0.00001212 RMS(Int)= 0.91756646 Iteration 21 RMS(Cart)= 0.00000769 RMS(Int)= 0.91756723 Iteration 22 RMS(Cart)= 0.00000488 RMS(Int)= 0.91756771 Iteration 23 RMS(Cart)= 0.00000310 RMS(Int)= 0.91756801 Iteration 24 RMS(Cart)= 0.00000196 RMS(Int)= 0.91756820 Iteration 25 RMS(Cart)= 0.00000125 RMS(Int)= 0.91756832 Iteration 26 RMS(Cart)= 0.00000079 RMS(Int)= 0.91756840 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.91756845 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.91756848 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.91756850 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91756851 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91756852 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91756853 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91756853 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91756853 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91756853 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5289 2.6828 0.1597 0.1539 0.9642 2 7.2587 5.1348 -2.1601 -2.1239 0.9833 3 2.0522 2.0657 0.0135 0.0135 1.0000 4 2.0557 2.0658 0.0102 0.0102 1.0000 5 2.8482 2.6960 -0.1597 -0.1522 0.9536 6 2.0630 2.0630 0.0000 0.0000 7 2.9386 5.0624 2.1601 2.1238 0.9832 8 2.0793 2.0657 -0.0135 -0.0135 1.0000 9 2.0760 2.0658 -0.0102 -0.0102 1.0000 10 2.8482 2.6908 -0.1597 -0.1574 0.9859 11 2.0760 2.0658 -0.0102 -0.0102 1.0000 12 2.0793 2.0657 -0.0135 -0.0135 1.0000 13 2.5289 2.6837 0.1597 0.1548 0.9695 14 2.0630 2.0630 0.0000 0.0000 15 2.0557 2.0658 0.0102 0.0102 1.0000 16 2.0522 2.0657 0.0135 0.0135 1.0000 17 1.0246 1.4860 0.4707 0.4613 0.9801 18 2.1293 2.1107 -0.1055 -0.0186 0.1764 19 2.1242 2.0870 -0.1035 -0.0372 0.3599 20 1.7786 1.7338 0.0539 -0.0448 -0.8320 21 1.9231 1.8207 -0.0065 -0.1024 22 2.0297 2.0257 -0.0836 -0.0039 0.0470 23 2.1855 2.1884 0.0000 0.0029 24 2.0807 2.0475 -0.0318 -0.0332 1.0411 25 2.0170 2.0472 0.0318 0.0303 0.9510 26 1.7453 1.3741 -0.3838 -0.3712 0.9671 27 1.9727 2.0823 0.0783 0.1095 1.3991 28 1.9746 2.0860 0.0748 0.1114 1.4895 29 1.9427 1.9790 -0.0375 0.0363 -0.9673 30 1.9679 1.9969 -0.0461 0.0290 -0.6285 31 1.8624 1.8953 0.0836 0.0329 0.3937 32 1.9661 1.5013 -0.4707 -0.4648 0.9875 33 1.9102 1.9995 0.0065 0.0893 34 1.8864 1.9038 -0.0539 0.0174 -0.3226 35 1.9173 2.0503 0.1035 0.1330 1.2855 36 1.9183 2.0754 0.1055 0.1571 1.4889 37 1.8624 1.8999 0.0836 0.0375 0.4482 38 2.1855 2.1869 0.0000 0.0014 39 2.0170 2.0485 0.0318 0.0315 0.9888 40 2.0807 2.0478 -0.0318 -0.0329 1.0321 41 0.9777 1.3610 0.3838 0.3833 0.9986 42 1.8757 1.8245 0.0461 -0.0512 -1.1117 43 1.8678 1.8139 0.0375 -0.0538 -1.4364 44 2.1242 2.1093 -0.0748 -0.0150 0.2000 45 2.1293 2.1068 -0.0783 -0.0225 0.2872 46 2.0297 2.0215 -0.0836 -0.0081 0.0971 47 1.6591 1.8665 0.2071 0.2074 1.0013 48 -1.4703 -1.2743 0.2069 0.1960 0.9472 49 3.1347 -2.7065 -2.6200 -5.8412 2.2295 50 0.0053 0.4359 0.5214 0.4306 0.8257 51 -0.0110 0.0562 -0.0250 0.0673 -2.6879 52 -3.1404 -3.0845 3.1164 0.0559 0.0179 53 0.0487 0.0213 -0.0243 -0.0274 1.1263 54 -1.9916 -2.0576 -0.0552 -0.0660 1.1951 55 2.0997 2.0986 -0.0055 -0.0011 56 -2.0522 -2.0834 -0.0353 -0.0312 0.8825 57 2.1908 2.1210 -0.0662 -0.0698 1.0536 58 -0.0011 -0.0060 -0.0165 -0.0049 0.2988 59 2.0660 2.1036 0.0362 0.0376 1.0394 60 0.0258 0.0248 0.0053 -0.0010 61 -2.1661 -2.1022 0.0551 0.0639 1.1601 62 -2.0733 -1.8259 0.2522 0.2474 0.9809 63 2.1431 2.5264 -2.6389 0.3833 -0.1453 64 0.0239 0.1254 -0.0064 0.1016 65 1.0565 1.3148 0.2520 0.2583 1.0253 66 -1.0103 -0.6160 0.5025 0.3943 0.7847 67 -3.1295 -3.0170 3.1350 0.1126 0.0359 68 0.0000 0.0197 0.0243 0.0197 0.8102 69 2.1384 2.0873 -0.0362 -0.0510 1.4104 70 -2.1229 -2.0617 0.0353 0.0612 1.7316 71 2.0888 2.0658 0.0055 -0.0231 72 -2.0560 -2.1498 -0.0551 -0.0938 1.7038 73 -0.0340 -0.0156 0.0165 0.0184 1.1188 74 -2.1020 -2.0306 0.0552 0.0714 1.2934 75 0.0364 0.0370 -0.0053 0.0007 76 2.0583 2.1712 0.0662 0.1129 1.7046 77 2.0733 1.8755 -0.2071 -0.1978 0.9550 78 -1.0565 -1.2681 -0.2069 -0.2116 1.0229 79 -0.0611 -0.1436 0.0250 -0.0825 -3.2959 80 3.0923 2.9960 -3.1164 -0.0963 0.0309 81 -2.1052 -2.4944 2.6200 -0.3891 -0.1485 82 1.0482 0.6452 -0.5214 -0.4030 0.7729 83 -1.5689 -1.8208 -0.2522 -0.2518 0.9987 84 0.0110 -0.0774 0.0064 -0.0884 85 -3.1347 2.7311 2.6389 5.8658 2.2229 86 1.5604 1.3229 -0.2520 -0.2376 0.9429 87 3.1404 3.0662 -3.1350 -0.0742 0.0237 88 -0.0053 -0.4084 -0.5025 -0.4031 0.8022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 1.3382 1.5072 estimate D2E/DX2 ! ! R2 R(1,6) 2.7172 3.8411 1.555 estimate D2E/DX2 ! ! R3 R(1,7) 1.0931 1.086 1.1003 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R5 R(2,3) 1.4266 1.5072 1.3382 estimate D2E/DX2 ! ! R6 R(2,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R7 R(3,4) 2.6789 1.555 3.8411 estimate D2E/DX2 ! ! R8 R(3,13) 1.0931 1.1003 1.086 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R10 R(4,5) 1.4239 1.5072 1.3382 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R12 R(4,16) 1.0931 1.1003 1.086 estimate D2E/DX2 ! ! R13 R(5,6) 1.4201 1.3382 1.5072 estimate D2E/DX2 ! ! R14 R(5,9) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R16 R(6,11) 1.0931 1.086 1.1003 estimate D2E/DX2 ! ! A1 A(2,1,6) 85.1406 58.7075 112.6484 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.933 121.9994 109.9119 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.5761 121.7093 109.8542 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.3397 101.9082 108.0825 estimate D2E/DX2 ! ! A5 A(6,1,12) 104.318 110.187 109.4467 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.0657 116.2909 106.7078 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3881 125.2204 125.2204 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3132 119.2128 115.5635 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2987 115.5635 119.2128 estimate D2E/DX2 ! ! A10 A(2,3,4) 78.7329 100.0 56.0197 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.3043 113.0294 121.9994 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.5209 113.1356 121.7093 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.3877 111.31 107.0142 estimate D2E/DX2 ! ! A14 A(4,3,14) 114.4115 112.752 107.4717 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.5942 106.7078 116.2909 estimate D2E/DX2 ! ! A16 A(3,4,5) 86.0163 112.6484 58.7075 estimate D2E/DX2 ! ! A17 A(3,4,15) 114.5604 109.4467 110.187 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.0784 108.0825 101.9082 estimate D2E/DX2 ! ! A19 A(5,4,15) 117.4742 109.8542 121.7093 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.9105 109.9119 121.9994 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.8554 106.7078 116.2909 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3028 125.2204 125.2204 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3677 115.5635 119.2128 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3295 119.2128 115.5635 estimate D2E/DX2 ! ! A25 A(1,6,5) 77.9788 56.0197 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 104.5365 107.4717 112.752 estimate D2E/DX2 ! ! A27 A(1,6,11) 103.929 107.0142 111.31 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.8521 121.7093 113.1356 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.7111 121.9994 113.0294 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8256 116.2909 106.7078 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 106.9402 95.0589 118.7913 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -73.0135 -84.2419 -60.5322 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -155.0738 179.6037 -120.6216 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 24.9725 0.3028 60.0549 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 3.2229 -0.6314 -3.4992 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.7308 -179.9322 177.1772 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.2179 2.7876 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -117.8894 -114.1077 -120.4364 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.2413 120.3065 119.6813 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.3686 -117.5822 -121.6309 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.5242 125.5225 117.9327 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.3451 -0.0633 -1.9496 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.5283 118.3736 122.5197 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 1.4211 1.4782 2.0834 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.4482 -124.1076 -117.799 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -104.6192 -118.7913 -89.8939 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.751 122.7888 -179.6037 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.1871 1.3672 0.6314 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 75.3345 60.5322 89.4069 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.2953 -57.8877 -0.3028 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.8592 -179.3093 179.9322 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 1.1293 0.0 2.7876 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 119.5958 122.5197 118.3736 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.1255 -121.6309 -117.5822 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.3603 119.6813 120.3065 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.1731 -117.799 -124.1076 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.8944 -1.9496 -0.0633 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.3437 -120.4364 -114.1077 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 2.1228 2.0834 1.4782 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.4015 117.9327 125.5225 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 107.4589 118.7913 95.0589 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -72.6587 -60.5322 -84.2419 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -8.2253 -3.4992 -0.6314 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.657 177.1772 -179.9322 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -142.9175 -120.6216 179.6037 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 36.9648 60.0549 0.3028 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -104.3234 -89.8939 -118.7913 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.4355 0.6314 1.3672 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.4829 -179.6037 122.7888 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 75.7942 89.4069 60.5322 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.6822 179.9322 -179.3093 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.3995 -0.3028 -57.8877 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 -4.896553 -1.776350 -0.773120 2 6 0 -5.308841 -0.445391 -0.500902 3 6 0 -5.131104 0.669360 -1.373280 4 6 0 -3.236334 1.134125 0.462613 5 6 0 -3.668512 -0.078425 1.071268 6 6 0 -2.949459 -1.303039 1.062147 7 1 0 -5.389230 -2.626358 -0.293863 8 1 0 -5.801945 -0.259353 0.455146 9 1 0 -4.629778 -0.065475 1.588560 10 1 0 -2.015413 -1.400553 0.502584 11 1 0 -3.124367 -2.058884 1.832237 12 1 0 -4.351567 -1.994462 -1.695335 13 1 0 -5.898606 1.446816 -1.411154 14 1 0 -4.749835 0.506361 -2.384778 15 1 0 -2.217801 1.164635 0.066733 16 1 0 -3.449156 2.082067 0.963658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419696 0.000000 3 C 2.529170 1.426641 0.000000 4 C 3.571306 2.778222 2.678930 0.000000 5 C 2.791559 2.301534 2.945195 1.423910 0.000000 6 C 2.717241 2.957256 3.818538 2.526165 1.420141 7 H 1.093130 2.192246 3.477574 4.398687 3.363987 8 H 2.151663 1.091691 2.157702 2.919623 2.227976 9 H 2.928446 2.229644 3.092540 2.156034 1.091691 10 H 3.173265 3.572952 4.184607 2.813688 2.191840 11 H 3.163598 3.580338 4.663223 3.476164 2.190293 12 H 1.093189 2.177766 2.794162 3.960877 3.433927 13 H 3.435112 2.181015 1.093130 3.270546 3.669073 14 H 2.798166 2.183417 1.093189 3.285180 3.668173 15 H 4.065766 3.531135 3.287289 1.093189 2.158438 16 H 4.471995 3.462861 3.207175 1.093130 2.174264 6 7 8 9 10 6 C 0.000000 7 H 3.089080 0.000000 8 H 3.097484 2.516755 0.000000 9 H 2.152242 3.267782 1.642008 0.000000 10 H 1.093189 3.676897 3.955049 3.129965 0.000000 11 H 1.093130 3.157836 3.507722 2.509844 1.852338 12 H 3.169807 1.854767 3.120700 3.818685 3.262084 13 H 4.730368 4.254239 2.530501 3.590993 5.181611 14 H 4.289123 3.820299 3.123848 4.016071 4.410244 15 H 2.759636 4.955765 3.876170 3.105923 2.609811 16 H 3.423207 5.245427 3.358042 2.529092 3.794319 11 12 13 14 15 11 H 0.000000 12 H 3.735496 0.000000 13 H 5.523216 3.783713 0.000000 14 H 5.196714 2.624513 1.775408 0.000000 15 H 3.785491 4.199730 3.976443 3.585307 0.000000 16 H 4.243512 4.950018 3.470314 3.922580 1.778312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014683 1.475121 0.184849 2 6 0 -1.134028 0.198751 -0.425211 3 6 0 -1.637619 -0.976020 0.208518 4 6 0 0.993829 -1.477856 0.191012 5 6 0 1.132438 -0.201491 -0.424779 6 6 0 1.653348 0.960666 0.203587 7 1 0 -1.015153 2.387756 -0.416840 8 1 0 -0.813348 0.108491 -1.464830 9 1 0 0.814205 -0.108906 -1.464945 10 1 0 1.923659 0.951865 1.262793 11 1 0 2.081953 1.771991 -0.390534 12 1 0 -1.274265 1.595255 1.239954 13 1 0 -2.219836 -1.692160 -0.377228 14 1 0 -2.077051 -0.903245 1.206849 15 1 0 1.437613 -1.610987 1.181160 16 1 0 1.182511 -2.375082 -0.404234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3062743 3.1164957 2.0616324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2501583741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723679. 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) = -231.483629706 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18692 -11.18641 -11.18142 -11.17998 -11.17586 Alpha occ. eigenvalues -- -11.17548 -1.07278 -1.02657 -0.91176 -0.88666 Alpha occ. eigenvalues -- -0.78343 -0.72752 -0.64705 -0.61745 -0.59203 Alpha occ. eigenvalues -- -0.57422 -0.53082 -0.51929 -0.51577 -0.46856 Alpha occ. eigenvalues -- -0.46101 -0.29330 -0.24425 Alpha virt. eigenvalues -- 0.06366 0.14133 0.25411 0.28201 0.29561 Alpha virt. eigenvalues -- 0.32416 0.33167 0.33932 0.34985 0.35316 Alpha virt. eigenvalues -- 0.36446 0.38581 0.45787 0.50881 0.55328 Alpha virt. eigenvalues -- 0.56536 0.60701 0.83866 0.86995 0.95082 Alpha virt. eigenvalues -- 0.97775 0.99888 1.00638 1.01930 1.02308 Alpha virt. eigenvalues -- 1.03086 1.08314 1.10596 1.13445 1.19718 Alpha virt. eigenvalues -- 1.21238 1.24858 1.25925 1.29071 1.30755 Alpha virt. eigenvalues -- 1.34675 1.34809 1.35132 1.36748 1.37656 Alpha virt. eigenvalues -- 1.42037 1.43383 1.52822 1.59746 1.61237 Alpha virt. eigenvalues -- 1.76502 1.78177 1.97171 2.00771 2.18573 Alpha virt. eigenvalues -- 2.76199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262667 0.467693 -0.076154 -0.005417 -0.026689 0.036967 2 C 0.467693 5.444834 0.432858 -0.031113 -0.206473 -0.018958 3 C -0.076154 0.432858 5.224977 0.078780 -0.019314 -0.001705 4 C -0.005417 -0.031113 0.078780 5.266986 0.422953 -0.076086 5 C -0.026689 -0.206473 -0.019314 0.422953 5.448980 0.471541 6 C 0.036967 -0.018958 -0.001705 -0.076086 0.471541 5.232406 7 H 0.387153 -0.044937 0.001806 -0.000017 0.000148 0.000085 8 H -0.043726 0.400130 -0.041607 0.000556 -0.012109 0.000563 9 H -0.000413 -0.012208 0.001036 -0.042302 0.400240 -0.042781 10 H -0.000917 0.000340 0.000041 0.000684 -0.047104 0.388215 11 H 0.000440 0.000261 -0.000011 0.001857 -0.044659 0.384597 12 H 0.390710 -0.050523 0.000469 0.000113 0.000502 -0.000540 13 H 0.002102 -0.045557 0.382373 -0.000400 0.000160 -0.000004 14 H 0.000048 -0.048833 0.385766 -0.000386 0.000366 0.000029 15 H 0.000067 0.000541 -0.000086 0.388942 -0.053692 -0.000341 16 H 0.000006 0.000067 -0.000803 0.385437 -0.047173 0.002146 7 8 9 10 11 12 1 C 0.387153 -0.043726 -0.000413 -0.000917 0.000440 0.390710 2 C -0.044937 0.400130 -0.012208 0.000340 0.000261 -0.050523 3 C 0.001806 -0.041607 0.001036 0.000041 -0.000011 0.000469 4 C -0.000017 0.000556 -0.042302 0.000684 0.001857 0.000113 5 C 0.000148 -0.012109 0.400240 -0.047104 -0.044659 0.000502 6 C 0.000085 0.000563 -0.042781 0.388215 0.384597 -0.000540 7 H 0.468772 -0.001067 0.000057 -0.000008 0.000052 -0.023199 8 H -0.001067 0.474843 -0.002867 -0.000010 -0.000030 0.001921 9 H 0.000057 -0.002867 0.474872 0.001800 -0.000951 -0.000010 10 H -0.000008 -0.000010 0.001800 0.466004 -0.023306 -0.000002 11 H 0.000052 -0.000030 -0.000951 -0.023306 0.467005 -0.000020 12 H -0.023199 0.001921 -0.000010 -0.000002 -0.000020 0.473266 13 H -0.000052 -0.002035 -0.000004 0.000000 0.000000 -0.000006 14 H 0.000018 0.002067 -0.000015 -0.000003 0.000000 0.001603 15 H 0.000001 -0.000020 0.002289 0.001649 0.000027 -0.000004 16 H 0.000000 0.000069 -0.002306 -0.000013 -0.000054 0.000000 13 14 15 16 1 C 0.002102 0.000048 0.000067 0.000006 2 C -0.045557 -0.048833 0.000541 0.000067 3 C 0.382373 0.385766 -0.000086 -0.000803 4 C -0.000400 -0.000386 0.388942 0.385437 5 C 0.000160 0.000366 -0.053692 -0.047173 6 C -0.000004 0.000029 -0.000341 0.002146 7 H -0.000052 0.000018 0.000001 0.000000 8 H -0.002035 0.002067 -0.000020 0.000069 9 H -0.000004 -0.000015 0.002289 -0.002306 10 H 0.000000 -0.000003 0.001649 -0.000013 11 H 0.000000 0.000000 0.000027 -0.000054 12 H -0.000006 0.001603 -0.000004 0.000000 13 H 0.488113 -0.034325 -0.000003 -0.000014 14 H -0.034325 0.490160 -0.000036 0.000003 15 H -0.000003 -0.000036 0.498910 -0.034235 16 H -0.000014 0.000003 -0.034235 0.491776 Mulliken charges: 1 1 C -0.394536 2 C -0.288121 3 C -0.368426 4 C -0.390587 5 C -0.287679 6 C -0.376135 7 H 0.211189 8 H 0.223320 9 H 0.223565 10 H 0.212629 11 H 0.214790 12 H 0.205719 13 H 0.209650 14 H 0.203537 15 H 0.195991 16 H 0.205094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022372 2 C -0.064801 3 C 0.044761 4 C 0.010497 5 C -0.064114 6 C 0.051285 Electronic spatial extent (au): = 660.1803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1048 Y= 0.4085 Z= -0.3482 Tot= 0.5469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4131 YY= -38.0244 ZZ= -36.8809 XY= 1.5842 XZ= 0.0393 YZ= 0.3017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9736 YY= 0.4151 ZZ= 1.5586 XY= 1.5842 XZ= 0.0393 YZ= 0.3017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8073 YYY= 3.0516 ZZZ= 0.3523 XYY= 1.8643 XXY= -2.1196 XXZ= 5.4147 XZZ= 0.2338 YZZ= 0.9863 YYZ= -2.6349 XYZ= -1.5650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.0846 YYYY= -334.4469 ZZZZ= -93.0471 XXXY= 25.7668 XXXZ= -0.3290 YYYX= -5.0067 YYYZ= -0.1690 ZZZX= 0.2906 ZZZY= 1.4511 XXYY= -122.1983 XXZZ= -89.4476 YYZZ= -72.4142 XXYZ= -0.1770 YYXZ= -0.0335 ZZXY= 0.3842 N-N= 2.182501583741D+02 E-N=-9.739539842461D+02 KE= 2.304034224225D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014209836 0.044593142 0.001149912 2 6 -0.033929030 -0.034955045 -0.065669702 3 6 -0.006491690 -0.032686448 0.013780469 4 6 0.005252771 -0.021516498 0.017434226 5 6 0.071683802 -0.007112587 0.036518122 6 6 -0.023500960 0.045770700 -0.003253799 7 1 0.014369078 0.013689014 0.003534490 8 1 -0.010518676 -0.005826433 -0.028650276 9 1 0.029429053 0.003140024 0.009663511 10 1 -0.012877774 0.003890476 0.006342105 11 1 -0.007768106 0.005929996 -0.017548788 12 1 -0.006526893 0.003810510 0.012091435 13 1 0.017843747 0.001016153 0.019236117 14 1 0.008456941 -0.002353851 0.016209244 15 1 -0.014152685 -0.006658695 -0.006703942 16 1 -0.017059742 -0.010730458 -0.014133125 ------------------------------------------------------------------- Cartesian Forces: Max 0.071683802 RMS 0.022934097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074465667 RMS 0.018238699 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 --- 0.00646 0.01752 0.01782 0.01797 0.02683 Eigenvalues --- 0.03180 0.03210 0.03950 0.04191 0.04618 Eigenvalues --- 0.04864 0.05420 0.05498 0.05906 0.07285 Eigenvalues --- 0.07382 0.07829 0.08062 0.08176 0.08609 Eigenvalues --- 0.08669 0.10271 0.10445 0.12330 0.15996 Eigenvalues --- 0.16000 0.17272 0.21960 0.34445 0.34447 Eigenvalues --- 0.34447 0.34447 0.34452 0.34453 0.34453 Eigenvalues --- 0.34453 0.34618 0.34618 0.38272 0.40389 Eigenvalues --- 0.41384 0.422881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D30 D11 D26 1 0.22935 0.22427 0.22299 0.22248 0.22124 D15 D12 D27 D28 D8 1 0.22106 0.21927 0.21488 0.20876 0.20513 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04500 -0.04500 0.00931 0.04191 2 R2 -0.60924 0.60924 0.00041 0.01752 3 R3 0.00380 -0.00380 0.00848 0.01782 4 R4 0.00286 -0.00286 -0.00837 0.01797 5 R5 -0.04544 0.04544 0.01547 0.02683 6 R6 0.00000 0.00000 -0.02900 0.03180 7 R7 0.60924 -0.60924 0.00474 0.03210 8 R8 -0.00380 0.00380 -0.00460 0.03950 9 R9 -0.00286 0.00286 0.00051 0.00646 10 R10 -0.04496 0.04496 0.00527 0.04618 11 R11 -0.00286 0.00286 -0.00595 0.04864 12 R12 -0.00380 0.00380 0.00282 0.05420 13 R13 0.04549 -0.04549 0.00554 0.05498 14 R14 0.00000 0.00000 0.00385 0.05906 15 R15 0.00286 -0.00286 0.00342 0.07285 16 R16 0.00380 -0.00380 -0.00476 0.07382 17 A1 0.12904 -0.12904 0.00018 0.07829 18 A2 -0.01703 0.01703 0.00176 0.08062 19 A3 -0.01564 0.01564 0.00933 0.08176 20 A4 0.01373 -0.01373 -0.00531 0.08609 21 A5 -0.01050 0.01050 -0.00214 0.08669 22 A6 -0.01628 0.01628 -0.01844 0.10271 23 A7 0.00070 -0.00070 -0.02535 0.10445 24 A8 -0.00928 0.00928 0.00040 0.12330 25 A9 0.00858 -0.00858 -0.00035 0.15996 26 A10 -0.10494 0.10494 -0.00245 0.16000 27 A11 0.02994 -0.02994 0.00752 0.17272 28 A12 0.02967 -0.02967 0.01950 0.21960 29 A13 -0.01296 0.01296 0.00182 0.34445 30 A14 -0.00770 0.00770 -0.00860 0.34447 31 A15 0.02569 -0.02569 -0.00535 0.34447 32 A16 -0.12875 0.12875 -0.00793 0.34447 33 A17 0.00666 -0.00666 0.00109 0.34452 34 A18 -0.01751 0.01751 -0.00371 0.34453 35 A19 0.03786 -0.03786 -0.01225 0.34453 36 A20 0.03955 -0.03955 -0.00551 0.34453 37 A21 0.02566 -0.02566 -0.01064 0.34618 38 A22 0.00021 -0.00021 -0.01067 0.34618 39 A23 0.00885 -0.00885 -0.00376 0.38272 40 A24 -0.00906 0.00906 -0.00926 0.40389 41 A25 0.10545 -0.10545 -0.01790 0.41384 42 A26 0.00475 -0.00475 -0.05761 0.42288 43 A27 0.01045 -0.01045 0.000001000.00000 44 A28 -0.01059 0.01059 0.000001000.00000 45 A29 -0.01153 0.01153 0.000001000.00000 46 A30 -0.01656 0.01656 0.000001000.00000 47 D1 0.05168 -0.05168 0.000001000.00000 48 D2 0.05158 -0.05158 0.000001000.00000 49 D3 0.14427 -0.14427 0.000001000.00000 50 D4 0.14417 -0.14417 0.000001000.00000 51 D5 -0.00814 0.00814 0.000001000.00000 52 D6 -0.00825 0.00825 0.000001000.00000 53 D7 -0.00725 0.00725 0.000001000.00000 54 D8 -0.01457 0.01457 0.000001000.00000 55 D9 -0.00285 0.00285 0.000001000.00000 56 D10 -0.00814 0.00814 0.000001000.00000 57 D11 -0.01546 0.01546 0.000001000.00000 58 D12 -0.00374 0.00374 0.000001000.00000 59 D13 0.00773 -0.00773 0.000001000.00000 60 D14 0.00040 -0.00040 0.000001000.00000 61 D15 0.01212 -0.01212 0.000001000.00000 62 D16 0.06500 -0.06500 0.000001000.00000 63 D17 0.13497 -0.13497 0.000001000.00000 64 D18 0.00087 -0.00087 0.000001000.00000 65 D19 0.06510 -0.06510 0.000001000.00000 66 D20 0.13506 -0.13506 0.000001000.00000 67 D21 0.00096 -0.00096 0.000001000.00000 68 D22 0.00694 -0.00694 0.000001000.00000 69 D23 -0.01190 0.01190 0.000001000.00000 70 D24 0.01287 -0.01287 0.000001000.00000 71 D25 -0.00070 0.00070 0.000001000.00000 72 D26 -0.01954 0.01954 0.000001000.00000 73 D27 0.00522 -0.00522 0.000001000.00000 74 D28 0.01726 -0.01726 0.000001000.00000 75 D29 -0.00158 0.00158 0.000001000.00000 76 D30 0.02318 -0.02318 0.000001000.00000 77 D31 -0.05208 0.05208 0.000001000.00000 78 D32 -0.05227 0.05227 0.000001000.00000 79 D33 0.00377 -0.00377 0.000001000.00000 80 D34 0.00358 -0.00358 0.000001000.00000 81 D35 -0.13963 0.13963 0.000001000.00000 82 D36 -0.13981 0.13981 0.000001000.00000 83 D37 -0.06460 0.06460 0.000001000.00000 84 D38 0.00218 -0.00218 0.000001000.00000 85 D39 -0.13801 0.13801 0.000001000.00000 86 D40 -0.06443 0.06443 0.000001000.00000 87 D41 0.00234 -0.00234 0.000001000.00000 88 D42 -0.13785 0.13785 0.000001000.00000 RFO step: Lambda0=4.388426496D-02 Lambda=-3.93801318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.070 Iteration 1 RMS(Cart)= 0.03621562 RMS(Int)= 0.00144570 Iteration 2 RMS(Cart)= 0.00214079 RMS(Int)= 0.00016756 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00016756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68284 -0.06740 0.00000 0.00983 0.00983 2.69267 R2 5.13484 0.02841 0.00000 -0.18993 -0.18991 4.94493 R3 2.06572 -0.01557 0.00000 -0.00016 -0.00016 2.06555 R4 2.06583 -0.01421 0.00000 -0.00035 -0.00035 2.06547 R5 2.69596 -0.05471 0.00000 -0.01933 -0.01936 2.67660 R6 2.06300 -0.02133 0.00000 -0.00195 -0.00195 2.06105 R7 5.06244 0.01515 0.00000 0.21310 0.21308 5.27552 R8 2.06572 -0.01247 0.00000 -0.00241 -0.00241 2.06331 R9 2.06583 -0.01170 0.00000 -0.00202 -0.00202 2.06380 R10 2.69080 -0.04315 0.00000 -0.01830 -0.01827 2.67253 R11 2.06583 -0.01094 0.00000 -0.00195 -0.00195 2.06387 R12 2.06572 -0.01246 0.00000 -0.00241 -0.00241 2.06331 R13 2.68368 -0.07447 0.00000 0.00951 0.00951 2.69319 R14 2.06300 -0.02130 0.00000 -0.00194 -0.00194 2.06105 R15 2.06583 -0.01460 0.00000 -0.00039 -0.00039 2.06544 R16 2.06572 -0.01522 0.00000 -0.00013 -0.00013 2.06559 A1 1.48598 0.01123 0.00000 0.04734 0.04733 1.53332 A2 2.11068 -0.00164 0.00000 -0.00598 -0.00663 2.10404 A3 2.08700 -0.00075 0.00000 -0.00551 -0.00580 2.08120 A4 1.73380 0.00391 0.00000 0.00455 0.00467 1.73847 A5 1.82069 -0.01893 0.00000 -0.00769 -0.00766 1.81303 A6 2.02573 0.00355 0.00000 -0.00490 -0.00512 2.02061 A7 2.18843 0.01746 0.00000 0.00161 0.00158 2.19002 A8 2.04750 -0.00655 0.00000 -0.00340 -0.00339 2.04411 A9 2.04725 -0.01092 0.00000 0.00178 0.00179 2.04904 A10 1.37415 0.02259 0.00000 -0.02864 -0.02874 1.34541 A11 2.08225 -0.00403 0.00000 0.00967 0.00933 2.09159 A12 2.08603 -0.00741 0.00000 0.00876 0.00835 2.09438 A13 1.97899 -0.00599 0.00000 -0.00677 -0.00662 1.97237 A14 1.99686 -0.02436 0.00000 -0.00840 -0.00828 1.98858 A15 1.89533 0.01497 0.00000 0.01122 0.01096 1.90628 A16 1.50127 0.01413 0.00000 -0.03807 -0.03805 1.46322 A17 1.99946 -0.02380 0.00000 -0.00364 -0.00355 1.99591 A18 1.90378 -0.00119 0.00000 -0.00748 -0.00727 1.89650 A19 2.05031 -0.00220 0.00000 0.01203 0.01157 2.06188 A20 2.07538 -0.00255 0.00000 0.01309 0.01250 2.08788 A21 1.89988 0.01148 0.00000 0.01100 0.01069 1.91058 A22 2.18695 0.01764 0.00000 0.00149 0.00152 2.18846 A23 2.04845 -0.00610 0.00000 0.00272 0.00271 2.05116 A24 2.04779 -0.01152 0.00000 -0.00421 -0.00422 2.04356 A25 1.36099 0.01786 0.00000 0.04068 0.04064 1.40163 A26 1.82451 -0.01918 0.00000 -0.00249 -0.00241 1.82210 A27 1.81390 -0.00021 0.00000 0.00284 0.00288 1.81679 A28 2.10927 -0.00377 0.00000 -0.00408 -0.00442 2.10485 A29 2.10681 -0.00135 0.00000 -0.00416 -0.00461 2.10220 A30 2.02154 0.00535 0.00000 -0.00493 -0.00511 2.01643 D1 1.86646 -0.03007 0.00000 0.00627 0.00630 1.87276 D2 -1.27433 -0.01717 0.00000 0.01094 0.01097 -1.26336 D3 -2.70655 -0.01884 0.00000 0.03967 0.03957 -2.66698 D4 0.43585 -0.00594 0.00000 0.04434 0.04424 0.48009 D5 0.05625 -0.01456 0.00000 -0.01127 -0.01122 0.04503 D6 -3.08453 -0.00167 0.00000 -0.00660 -0.00655 -3.09108 D7 0.02126 -0.00079 0.00000 -0.00245 -0.00239 0.01886 D8 -2.05756 -0.00196 0.00000 -0.00572 -0.00566 -2.06322 D9 2.09861 0.00080 0.00000 -0.00033 -0.00013 2.09848 D10 -2.08338 -0.00070 0.00000 -0.00305 -0.00326 -2.08663 D11 2.12100 -0.00188 0.00000 -0.00632 -0.00652 2.11448 D12 -0.00602 0.00088 0.00000 -0.00093 -0.00099 -0.00701 D13 2.10362 0.00032 0.00000 0.00310 0.00308 2.10669 D14 0.02480 -0.00086 0.00000 -0.00017 -0.00018 0.02462 D15 -2.10222 0.00190 0.00000 0.00522 0.00535 -2.09687 D16 -1.82595 0.02541 0.00000 0.03152 0.03153 -1.79442 D17 2.52638 0.02042 0.00000 0.05432 0.05446 2.58084 D18 0.12544 0.00931 0.00000 0.00678 0.00667 0.13211 D19 1.31484 0.01252 0.00000 0.02685 0.02684 1.34168 D20 -0.61602 0.00752 0.00000 0.04965 0.04977 -0.56625 D21 -3.01696 -0.00359 0.00000 0.00211 0.00199 -3.01497 D22 0.01971 -0.00076 0.00000 0.00233 0.00233 0.02204 D23 2.08734 -0.00041 0.00000 -0.00326 -0.00319 2.08415 D24 -2.06168 -0.00296 0.00000 0.00286 0.00274 -2.05894 D25 2.06578 0.00353 0.00000 0.00189 0.00194 2.06772 D26 -2.14978 0.00389 0.00000 -0.00370 -0.00358 -2.15336 D27 -0.01561 0.00133 0.00000 0.00241 0.00235 -0.01326 D28 -2.03058 -0.00156 0.00000 0.00449 0.00445 -2.02613 D29 0.03705 -0.00121 0.00000 -0.00109 -0.00107 0.03598 D30 2.17122 -0.00376 0.00000 0.00502 0.00486 2.17608 D31 1.87551 -0.02800 0.00000 -0.02778 -0.02779 1.84772 D32 -1.26813 -0.01541 0.00000 -0.02335 -0.02336 -1.29149 D33 -0.14356 -0.00816 0.00000 -0.00503 -0.00489 -0.14845 D34 2.99598 0.00443 0.00000 -0.00059 -0.00046 2.99552 D35 -2.49438 -0.02175 0.00000 -0.05614 -0.05633 -2.55071 D36 0.64516 -0.00916 0.00000 -0.05171 -0.05190 0.59326 D37 -1.82079 0.02695 0.00000 -0.01154 -0.01160 -1.83239 D38 -0.07741 0.01510 0.00000 0.00916 0.00909 -0.06832 D39 2.73114 0.01691 0.00000 -0.03844 -0.03840 2.69274 D40 1.32286 0.01436 0.00000 -0.01598 -0.01603 1.30683 D41 3.06623 0.00250 0.00000 0.00472 0.00467 3.07090 D42 -0.40840 0.00431 0.00000 -0.04288 -0.04283 -0.45123 Item Value Threshold Converged? Maximum Force 0.074466 0.000450 NO RMS Force 0.018239 0.000300 NO Maximum Displacement 0.084760 0.001800 NO RMS Displacement 0.037516 0.001200 NO Predicted change in Energy=-1.053930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.857761 -1.765883 -0.741867 2 6 0 -5.319487 -0.437987 -0.509830 3 6 0 -5.173758 0.651013 -1.403708 4 6 0 -3.198081 1.142969 0.506317 5 6 0 -3.661761 -0.065867 1.075348 6 6 0 -2.980434 -1.316610 1.024811 7 1 0 -5.353675 -2.617241 -0.268579 8 1 0 -5.822780 -0.245190 0.438361 9 1 0 -4.620564 -0.043253 1.594704 10 1 0 -2.048431 -1.420172 0.463332 11 1 0 -3.153081 -2.072917 1.794859 12 1 0 -4.306714 -1.986885 -1.659559 13 1 0 -5.937060 1.430939 -1.438813 14 1 0 -4.784878 0.482935 -2.410309 15 1 0 -2.181815 1.167782 0.107079 16 1 0 -3.418220 2.091443 1.000367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424899 0.000000 3 C 2.525722 1.416395 0.000000 4 C 3.574063 2.834139 2.791687 0.000000 5 C 2.760931 2.323644 2.990948 1.414243 0.000000 6 C 2.616745 2.932281 3.818365 2.523041 1.425173 7 H 1.093044 2.192833 3.464444 4.402980 3.343385 8 H 2.153301 1.090660 2.148866 2.969958 2.260069 9 H 2.912607 2.252415 3.127059 2.148294 1.090662 10 H 3.076419 3.551273 4.188473 2.809490 2.193522 11 H 3.071674 3.560604 4.661948 3.464721 2.191963 12 H 1.093002 2.178685 2.788500 3.964351 3.403820 13 H 3.445328 2.176532 1.091855 3.371715 3.706537 14 H 2.801105 2.178468 1.092118 3.385303 3.703023 15 H 4.060516 3.578276 3.391349 1.092155 2.156311 16 H 4.470640 3.506213 3.307012 1.091856 2.172308 6 7 8 9 10 6 C 0.000000 7 H 2.999462 0.000000 8 H 3.093670 2.519215 0.000000 9 H 2.153193 3.261087 1.680247 0.000000 10 H 1.092983 3.590725 3.953089 3.129181 0.000000 11 H 1.093061 3.065400 3.508271 2.512589 1.849133 12 H 3.068245 1.851568 3.119811 3.803476 3.150820 13 H 4.728647 4.254121 2.519177 3.620584 5.183475 14 H 4.277198 3.810726 3.118064 4.042771 4.400882 15 H 2.766266 4.952597 3.919549 3.102762 2.615762 16 H 3.436143 5.246705 3.399649 2.521070 3.807383 11 12 13 14 15 11 H 0.000000 12 H 3.642976 0.000000 13 H 5.521248 3.793189 0.000000 14 H 5.184455 2.625315 1.780460 0.000000 15 H 3.780752 4.193821 4.069509 3.685403 0.000000 16 H 4.247753 4.949484 3.567971 4.010955 1.783202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979182 1.456313 0.179850 2 6 0 -1.150927 0.177878 -0.425498 3 6 0 -1.679336 -0.970185 0.213963 4 6 0 1.066368 -1.474455 0.195584 5 6 0 1.140823 -0.205787 -0.424916 6 6 0 1.596039 0.992360 0.198254 7 1 0 -0.996446 2.365263 -0.426991 8 1 0 -0.844630 0.075899 -1.467286 9 1 0 0.822420 -0.134274 -1.465612 10 1 0 1.866139 1.000690 1.257305 11 1 0 2.016907 1.803352 -0.401699 12 1 0 -1.229935 1.585097 1.235876 13 1 0 -2.251003 -1.699175 -0.363893 14 1 0 -2.108227 -0.888858 1.215043 15 1 0 1.509809 -1.589733 1.186984 16 1 0 1.252256 -2.375002 -0.393152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3145008 3.0942455 2.0541221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1215819511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003540 -0.000892 -0.004853 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723623. 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) = -231.489769650 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003454572 0.029545234 0.008165656 2 6 -0.032638167 -0.007483336 -0.067116052 3 6 -0.019876001 -0.046673740 0.012102831 4 6 0.009991533 -0.032605629 0.034472588 5 6 0.066875214 0.019212530 0.028909425 6 6 -0.026412890 0.027247808 -0.015395374 7 1 0.011838185 0.014030581 0.001823256 8 1 -0.009137362 -0.005825338 -0.026112333 9 1 0.027017993 0.002483096 0.008619326 10 1 -0.012647263 0.004270105 0.006612252 11 1 -0.007029009 0.007225890 -0.016096952 12 1 -0.006814444 0.003847296 0.011921079 13 1 0.018588369 0.002499529 0.019080544 14 1 0.008335961 -0.001808008 0.015424141 15 1 -0.013472288 -0.006306798 -0.006560206 16 1 -0.018074404 -0.009659219 -0.015850181 ------------------------------------------------------------------- Cartesian Forces: Max 0.067116052 RMS 0.022220939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067451114 RMS 0.017083916 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 --- -0.07230 0.00641 0.01758 0.01788 0.01822 Eigenvalues --- 0.02719 0.03198 0.03329 0.04020 0.04479 Eigenvalues --- 0.05039 0.05228 0.05719 0.05938 0.07302 Eigenvalues --- 0.07463 0.07779 0.07970 0.08110 0.08545 Eigenvalues --- 0.08588 0.10317 0.10413 0.12270 0.15994 Eigenvalues --- 0.16000 0.17296 0.21923 0.34439 0.34446 Eigenvalues --- 0.34447 0.34447 0.34450 0.34452 0.34453 Eigenvalues --- 0.34453 0.34608 0.34618 0.36236 0.38338 Eigenvalues --- 0.40352 0.421281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D3 D35 1 0.60551 -0.60498 -0.14794 -0.14757 0.14509 D36 D42 D39 D17 D20 1 0.14467 0.14199 0.14159 -0.13980 -0.13938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04476 -0.04476 -0.01415 -0.07230 2 R2 -0.60551 0.60551 0.00039 0.00641 3 R3 0.00380 -0.00380 -0.00069 0.01758 4 R4 0.00286 -0.00286 0.00153 0.01788 5 R5 -0.04541 0.04541 -0.00867 0.01822 6 R6 0.00005 -0.00005 0.00924 0.02719 7 R7 0.60498 -0.60498 0.00360 0.03198 8 R8 -0.00374 0.00374 0.02871 0.03329 9 R9 -0.00280 0.00280 -0.00492 0.04020 10 R10 -0.04467 0.04467 0.00610 0.04479 11 R11 -0.00281 0.00281 -0.00624 0.05039 12 R12 -0.00374 0.00374 0.00383 0.05228 13 R13 0.04529 -0.04529 0.00484 0.05719 14 R14 0.00005 -0.00005 -0.00416 0.05938 15 R15 0.00286 -0.00286 -0.00454 0.07302 16 R16 0.00380 -0.00380 0.00161 0.07463 17 A1 0.12813 -0.12813 0.00092 0.07779 18 A2 -0.02128 0.02128 0.00045 0.07970 19 A3 -0.01836 0.01836 0.00618 0.08110 20 A4 0.01842 -0.01842 0.00543 0.08545 21 A5 -0.00552 0.00552 -0.00329 0.08588 22 A6 -0.01948 0.01948 -0.00094 0.10317 23 A7 -0.00016 0.00016 -0.02987 0.10413 24 A8 -0.00876 0.00876 -0.00035 0.12270 25 A9 0.00892 -0.00892 0.00014 0.15994 26 A10 -0.10493 0.10493 0.00214 0.16000 27 A11 0.02834 -0.02834 0.00739 0.17296 28 A12 0.02773 -0.02773 0.01700 0.21923 29 A13 -0.01619 0.01619 -0.01653 0.34439 30 A14 -0.01120 0.01120 -0.00486 0.34446 31 A15 0.02809 -0.02809 -0.00002 0.34447 32 A16 -0.12799 0.12799 -0.00088 0.34447 33 A17 0.00266 -0.00266 -0.00340 0.34450 34 A18 -0.02063 0.02063 -0.00409 0.34452 35 A19 0.03609 -0.03609 -0.00001 0.34453 36 A20 0.03677 -0.03677 -0.00181 0.34453 37 A21 0.02786 -0.02786 -0.01461 0.34608 38 A22 -0.00043 0.00043 -0.00136 0.34618 39 A23 0.00904 -0.00904 -0.00932 0.36236 40 A24 -0.00861 0.00861 0.00235 0.38338 41 A25 0.10438 -0.10438 -0.00852 0.40352 42 A26 0.00968 -0.00968 -0.05622 0.42128 43 A27 0.01483 -0.01483 0.000001000.00000 44 A28 -0.01318 0.01318 0.000001000.00000 45 A29 -0.01435 0.01435 0.000001000.00000 46 A30 -0.01965 0.01965 0.000001000.00000 47 D1 0.05160 -0.05160 0.000001000.00000 48 D2 0.05196 -0.05196 0.000001000.00000 49 D3 0.14757 -0.14757 0.000001000.00000 50 D4 0.14794 -0.14794 0.000001000.00000 51 D5 -0.01297 0.01297 0.000001000.00000 52 D6 -0.01261 0.01261 0.000001000.00000 53 D7 -0.00692 0.00692 0.000001000.00000 54 D8 -0.01352 0.01352 0.000001000.00000 55 D9 -0.00249 0.00249 0.000001000.00000 56 D10 -0.00871 0.00871 0.000001000.00000 57 D11 -0.01530 0.01530 0.000001000.00000 58 D12 -0.00428 0.00428 0.000001000.00000 59 D13 0.00724 -0.00724 0.000001000.00000 60 D14 0.00064 -0.00064 0.000001000.00000 61 D15 0.01166 -0.01166 0.000001000.00000 62 D16 0.06459 -0.06459 0.000001000.00000 63 D17 0.13980 -0.13980 0.000001000.00000 64 D18 -0.00487 0.00487 0.000001000.00000 65 D19 0.06417 -0.06417 0.000001000.00000 66 D20 0.13938 -0.13938 0.000001000.00000 67 D21 -0.00529 0.00529 0.000001000.00000 68 D22 0.00704 -0.00704 0.000001000.00000 69 D23 -0.01111 0.01111 0.000001000.00000 70 D24 0.01130 -0.01130 0.000001000.00000 71 D25 0.00076 -0.00076 0.000001000.00000 72 D26 -0.01740 0.01740 0.000001000.00000 73 D27 0.00502 -0.00502 0.000001000.00000 74 D28 0.01637 -0.01637 0.000001000.00000 75 D29 -0.00178 0.00178 0.000001000.00000 76 D30 0.02063 -0.02063 0.000001000.00000 77 D31 -0.05189 0.05189 0.000001000.00000 78 D32 -0.05146 0.05146 0.000001000.00000 79 D33 0.00950 -0.00950 0.000001000.00000 80 D34 0.00993 -0.00993 0.000001000.00000 81 D35 -0.14509 0.14509 0.000001000.00000 82 D36 -0.14467 0.14467 0.000001000.00000 83 D37 -0.06440 0.06440 0.000001000.00000 84 D38 0.00704 -0.00704 0.000001000.00000 85 D39 -0.14159 0.14159 0.000001000.00000 86 D40 -0.06480 0.06480 0.000001000.00000 87 D41 0.00663 -0.00663 0.000001000.00000 88 D42 -0.14199 0.14199 0.000001000.00000 RFO step: Lambda0=2.670703930D-03 Lambda=-3.45824024D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.07102575 RMS(Int)= 0.00289590 Iteration 2 RMS(Cart)= 0.00407364 RMS(Int)= 0.00049506 Iteration 3 RMS(Cart)= 0.00000986 RMS(Int)= 0.00049502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69267 -0.04773 0.00000 -0.04664 -0.04659 2.64608 R2 4.94493 0.01311 0.00000 0.21537 0.21527 5.16020 R3 2.06555 -0.01551 0.00000 -0.01691 -0.01691 2.04864 R4 2.06547 -0.01422 0.00000 -0.01542 -0.01542 2.05005 R5 2.67660 -0.06745 0.00000 -0.05475 -0.05469 2.62191 R6 2.06105 -0.01951 0.00000 -0.02023 -0.02023 2.04082 R7 5.27552 0.02446 0.00000 0.01615 0.01625 5.29178 R8 2.06331 -0.01182 0.00000 -0.01179 -0.01179 2.05152 R9 2.06380 -0.01097 0.00000 -0.01103 -0.01103 2.05278 R10 2.67253 -0.05820 0.00000 -0.04647 -0.04655 2.62598 R11 2.06387 -0.01028 0.00000 -0.01031 -0.01031 2.05357 R12 2.06331 -0.01192 0.00000 -0.01190 -0.01190 2.05141 R13 2.69319 -0.05519 0.00000 -0.05197 -0.05200 2.64118 R14 2.06105 -0.01960 0.00000 -0.02033 -0.02033 2.04072 R15 2.06544 -0.01459 0.00000 -0.01580 -0.01580 2.04964 R16 2.06559 -0.01523 0.00000 -0.01663 -0.01663 2.04896 A1 1.53332 0.01309 0.00000 0.02732 0.02736 1.56068 A2 2.10404 -0.00234 0.00000 -0.00087 -0.00095 2.10310 A3 2.08120 -0.00094 0.00000 -0.00149 -0.00115 2.08004 A4 1.73847 0.00269 0.00000 -0.00759 -0.00754 1.73093 A5 1.81303 -0.01718 0.00000 -0.04153 -0.04172 1.77131 A6 2.02061 0.00360 0.00000 0.01089 0.01046 2.03107 A7 2.19002 0.01489 0.00000 0.01196 0.01192 2.20194 A8 2.04411 -0.00500 0.00000 0.00054 0.00005 2.04416 A9 2.04904 -0.00994 0.00000 -0.01273 -0.01322 2.03582 A10 1.34541 0.01697 0.00000 0.08032 0.08090 1.42632 A11 2.09159 -0.00239 0.00000 -0.00536 -0.00518 2.08641 A12 2.09438 -0.00590 0.00000 -0.01440 -0.01269 2.08169 A13 1.97237 -0.00509 0.00000 -0.02336 -0.02431 1.94806 A14 1.98858 -0.02247 0.00000 -0.06154 -0.06206 1.92652 A15 1.90628 0.01362 0.00000 0.02230 0.02081 1.92709 A16 1.46322 0.00932 0.00000 0.07006 0.07019 1.53341 A17 1.99591 -0.02227 0.00000 -0.06499 -0.06524 1.93067 A18 1.89650 -0.00063 0.00000 -0.01476 -0.01540 1.88111 A19 2.06188 -0.00127 0.00000 -0.01063 -0.00916 2.05273 A20 2.08788 -0.00107 0.00000 -0.00454 -0.00447 2.08341 A21 1.91058 0.01065 0.00000 0.02043 0.01925 1.92983 A22 2.18846 0.01569 0.00000 0.01398 0.01334 2.20181 A23 2.05116 -0.00608 0.00000 -0.00521 -0.00547 2.04569 A24 2.04356 -0.00963 0.00000 -0.00887 -0.00911 2.03445 A25 1.40163 0.02088 0.00000 0.04877 0.04876 1.45039 A26 1.82210 -0.01810 0.00000 -0.04437 -0.04469 1.77741 A27 1.81679 -0.00214 0.00000 -0.01600 -0.01595 1.80084 A28 2.10485 -0.00433 0.00000 -0.00617 -0.00556 2.09929 A29 2.10220 -0.00196 0.00000 -0.00174 -0.00158 2.10062 A30 2.01643 0.00572 0.00000 0.01179 0.01106 2.02748 D1 1.87276 -0.02600 0.00000 -0.12178 -0.12206 1.75070 D2 -1.26336 -0.01404 0.00000 -0.07147 -0.07157 -1.33493 D3 -2.66698 -0.01527 0.00000 -0.11448 -0.11464 -2.78162 D4 0.48009 -0.00331 0.00000 -0.06416 -0.06416 0.41594 D5 0.04503 -0.01358 0.00000 -0.08936 -0.08949 -0.04445 D6 -3.09108 -0.00162 0.00000 -0.03904 -0.03901 -3.13009 D7 0.01886 -0.00105 0.00000 0.00088 0.00068 0.01955 D8 -2.06322 -0.00165 0.00000 -0.00473 -0.00424 -2.06746 D9 2.09848 0.00106 0.00000 0.00934 0.00913 2.10761 D10 -2.08663 -0.00110 0.00000 -0.00258 -0.00270 -2.08933 D11 2.11448 -0.00170 0.00000 -0.00819 -0.00763 2.10685 D12 -0.00701 0.00101 0.00000 0.00588 0.00574 -0.00127 D13 2.10669 -0.00025 0.00000 0.00247 0.00201 2.10870 D14 0.02462 -0.00086 0.00000 -0.00313 -0.00292 0.02170 D15 -2.09687 0.00185 0.00000 0.01094 0.01045 -2.08642 D16 -1.79442 0.02472 0.00000 0.09515 0.09492 -1.69950 D17 2.58084 0.02154 0.00000 0.07950 0.07936 2.66019 D18 0.13211 0.00795 0.00000 0.06712 0.06692 0.19903 D19 1.34168 0.01275 0.00000 0.04474 0.04469 1.38637 D20 -0.56625 0.00956 0.00000 0.02910 0.02912 -0.53712 D21 -3.01497 -0.00403 0.00000 0.01672 0.01669 -2.99828 D22 0.02204 -0.00065 0.00000 -0.00181 -0.00158 0.02046 D23 2.08415 -0.00048 0.00000 0.01060 0.00946 2.09361 D24 -2.05894 -0.00252 0.00000 -0.01893 -0.01895 -2.07789 D25 2.06772 0.00305 0.00000 0.02217 0.02226 2.08998 D26 -2.15336 0.00322 0.00000 0.03457 0.03330 -2.12006 D27 -0.01326 0.00118 0.00000 0.00505 0.00489 -0.00837 D28 -2.02613 -0.00130 0.00000 -0.01841 -0.01696 -2.04308 D29 0.03598 -0.00113 0.00000 -0.00601 -0.00591 0.03006 D30 2.17608 -0.00317 0.00000 -0.03553 -0.03432 2.14175 D31 1.84772 -0.02818 0.00000 -0.10960 -0.10945 1.73827 D32 -1.29149 -0.01567 0.00000 -0.05641 -0.05615 -1.34764 D33 -0.14845 -0.00763 0.00000 -0.07185 -0.07186 -0.22031 D34 2.99552 0.00487 0.00000 -0.01867 -0.01856 2.97696 D35 -2.55071 -0.02373 0.00000 -0.08751 -0.08755 -2.63826 D36 0.59326 -0.01122 0.00000 -0.03432 -0.03424 0.55902 D37 -1.83239 0.02379 0.00000 0.11919 0.11954 -1.71285 D38 -0.06832 0.01488 0.00000 0.09570 0.09572 0.02740 D39 2.69274 0.01434 0.00000 0.11008 0.11022 2.80296 D40 1.30683 0.01134 0.00000 0.06622 0.06654 1.37337 D41 3.07090 0.00243 0.00000 0.04272 0.04273 3.11362 D42 -0.45123 0.00189 0.00000 0.05710 0.05723 -0.39400 Item Value Threshold Converged? Maximum Force 0.067451 0.000450 NO RMS Force 0.017084 0.000300 NO Maximum Displacement 0.284339 0.001800 NO RMS Displacement 0.072271 0.001200 NO Predicted change in Energy=-4.766160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.909072 -1.766780 -0.784222 2 6 0 -5.400727 -0.471761 -0.579560 3 6 0 -5.173720 0.628346 -1.393968 4 6 0 -3.194503 1.130143 0.522412 5 6 0 -3.584926 -0.042895 1.156894 6 6 0 -2.951154 -1.284593 1.057122 7 1 0 -5.385881 -2.617526 -0.310782 8 1 0 -5.970498 -0.298099 0.321277 9 1 0 -4.489878 -0.008446 1.745170 10 1 0 -2.052343 -1.393433 0.459883 11 1 0 -3.122788 -2.049199 1.806485 12 1 0 -4.323124 -1.975722 -1.672978 13 1 0 -5.907143 1.427933 -1.430241 14 1 0 -4.724649 0.481444 -2.372113 15 1 0 -2.210962 1.149720 0.060699 16 1 0 -3.417132 2.085942 0.986438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400245 0.000000 3 C 2.485650 1.387454 0.000000 4 C 3.610984 2.940724 2.800288 0.000000 5 C 2.914288 2.548790 3.079241 1.389610 0.000000 6 C 2.730658 3.056113 3.821907 2.485173 1.397654 7 H 1.084094 2.162584 3.428409 4.420563 3.467887 8 H 2.122681 1.079955 2.105996 3.128335 2.540539 9 H 3.108904 2.539423 3.275260 2.114123 1.079904 10 H 3.138166 3.625133 4.155399 2.770718 2.158376 11 H 3.159484 3.656573 4.649566 3.429607 2.158887 12 H 1.084840 2.149113 2.753639 3.967357 3.505557 13 H 3.408765 2.142184 1.085617 3.355585 3.774824 14 H 2.758609 2.139843 1.086284 3.337729 3.745369 15 H 4.061979 3.635070 3.341530 1.086700 2.124089 16 H 4.494952 3.595669 3.297957 1.085557 2.142231 6 7 8 9 10 6 C 0.000000 7 H 3.094473 0.000000 8 H 3.260533 2.474069 0.000000 9 H 2.114150 3.440502 2.074513 0.000000 10 H 1.084620 3.633841 4.070738 3.084109 0.000000 11 H 1.084262 3.150779 3.658093 2.457105 1.840983 12 H 3.132635 1.843079 3.083068 3.947368 3.169322 13 H 4.720450 4.229733 2.459881 3.762321 5.137330 14 H 4.245447 3.780202 3.068253 4.152966 4.321641 15 H 2.732513 4.940674 4.037102 3.061413 2.579174 16 H 3.403327 5.261308 3.556089 2.472432 3.774382 11 12 13 14 15 11 H 0.000000 12 H 3.681422 0.000000 13 H 5.506312 3.762034 0.000000 14 H 5.141089 2.586054 1.783608 0.000000 15 H 3.756631 4.151537 3.995255 3.561431 0.000000 16 H 4.225932 4.938666 3.531780 3.945108 1.785595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139061 1.383998 0.180095 2 6 0 -1.268603 0.128881 -0.427018 3 6 0 -1.607208 -1.057002 0.208636 4 6 0 1.173196 -1.389554 0.189287 5 6 0 1.265185 -0.147243 -0.426518 6 6 0 1.572619 1.063284 0.200815 7 1 0 -1.201408 2.290365 -0.411406 8 1 0 -1.036922 0.064989 -1.479893 9 1 0 1.031050 -0.099619 -1.479659 10 1 0 1.791583 1.088762 1.262798 11 1 0 1.925878 1.907550 -0.380604 12 1 0 -1.352916 1.483929 1.238942 13 1 0 -2.107623 -1.840718 -0.351667 14 1 0 -1.977372 -1.025581 1.229422 15 1 0 1.554999 -1.478837 1.202782 16 1 0 1.395963 -2.285025 -0.382500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3860746 2.9064800 1.9862422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9936662183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.001415 0.000434 -0.032408 Ang= -3.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723470. 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) = -231.527209724 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352245 0.023603838 0.005663026 2 6 -0.011150034 -0.016740197 -0.026524773 3 6 -0.007943178 -0.020086902 -0.002265037 4 6 0.012553649 -0.010751976 0.015365282 5 6 0.030024073 -0.001682233 0.012710087 6 6 -0.017868606 0.020446828 -0.011263872 7 1 0.009663978 0.008450604 0.003260472 8 1 -0.005261436 -0.003400547 -0.008807770 9 1 0.009345344 0.001585042 0.005056973 10 1 -0.007471462 0.001322181 0.003667022 11 1 -0.006408031 0.002872253 -0.011936198 12 1 -0.003193653 0.000987352 0.007678033 13 1 0.014632820 0.003451958 0.016322802 14 1 0.008211022 0.000193048 0.011417644 15 1 -0.010859551 -0.003647649 -0.007832901 16 1 -0.015627181 -0.006603602 -0.012510788 ------------------------------------------------------------------- Cartesian Forces: Max 0.030024073 RMS 0.011795162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032343110 RMS 0.008645727 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.07770 0.00587 0.00977 0.01780 0.01815 Eigenvalues --- 0.02243 0.03177 0.04356 0.04472 0.05259 Eigenvalues --- 0.05464 0.05766 0.05920 0.06813 0.07247 Eigenvalues --- 0.07743 0.07782 0.07957 0.08121 0.08281 Eigenvalues --- 0.08329 0.10297 0.12155 0.12810 0.15971 Eigenvalues --- 0.16051 0.17415 0.24435 0.34391 0.34445 Eigenvalues --- 0.34447 0.34447 0.34450 0.34452 0.34453 Eigenvalues --- 0.34453 0.34618 0.35118 0.36596 0.38555 Eigenvalues --- 0.40524 0.445881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D3 D35 1 0.60684 -0.60684 -0.14604 -0.14584 0.14286 D36 D39 D42 D17 D20 1 0.14275 0.14055 0.14017 -0.13844 -0.13775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04409 -0.04409 -0.00394 -0.07770 2 R2 -0.60684 0.60684 0.00169 0.00587 3 R3 0.00378 -0.00378 -0.01631 0.00977 4 R4 0.00284 -0.00284 -0.00022 0.01780 5 R5 -0.04567 0.04567 0.00012 0.01815 6 R6 0.00000 0.00000 0.00876 0.02243 7 R7 0.60684 -0.60684 -0.00049 0.03177 8 R8 -0.00378 0.00378 -0.00091 0.04356 9 R9 -0.00284 0.00284 0.00797 0.04472 10 R10 -0.04414 0.04414 -0.00206 0.05259 11 R11 -0.00284 0.00284 0.00274 0.05464 12 R12 -0.00378 0.00378 -0.00007 0.05766 13 R13 0.04554 -0.04554 -0.00152 0.05920 14 R14 0.00000 0.00000 -0.00180 0.06813 15 R15 0.00284 -0.00284 0.00221 0.07247 16 R16 0.00378 -0.00378 0.00459 0.07743 17 A1 0.12809 -0.12809 0.00214 0.07782 18 A2 -0.02092 0.02092 0.00116 0.07957 19 A3 -0.01561 0.01561 0.00639 0.08121 20 A4 0.01669 -0.01669 0.00682 0.08281 21 A5 -0.00734 0.00734 -0.00267 0.08329 22 A6 -0.01799 0.01799 0.00023 0.10297 23 A7 -0.00074 0.00074 -0.00065 0.12155 24 A8 -0.00829 0.00829 0.00846 0.12810 25 A9 0.00900 -0.00900 -0.00038 0.15971 26 A10 -0.10606 0.10606 0.00033 0.16051 27 A11 0.02977 -0.02977 -0.00473 0.17415 28 A12 0.02637 -0.02637 0.00096 0.24435 29 A13 -0.01382 0.01382 -0.00986 0.34391 30 A14 -0.00982 0.00982 -0.00055 0.34445 31 A15 0.02605 -0.02605 0.00004 0.34447 32 A16 -0.12798 0.12798 0.00007 0.34447 33 A17 0.00439 -0.00439 0.00030 0.34450 34 A18 -0.01887 0.01887 0.00027 0.34452 35 A19 0.03310 -0.03310 -0.00020 0.34453 36 A20 0.03819 -0.03819 -0.00001 0.34453 37 A21 0.02614 -0.02614 -0.00014 0.34618 38 A22 0.00059 -0.00059 -0.00407 0.35118 39 A23 0.00836 -0.00836 -0.00515 0.36596 40 A24 -0.00894 0.00894 0.00045 0.38555 41 A25 0.10622 -0.10622 -0.00176 0.40524 42 A26 0.00773 -0.00773 -0.02911 0.44588 43 A27 0.01229 -0.01229 0.000001000.00000 44 A28 -0.01164 0.01164 0.000001000.00000 45 A29 -0.01510 0.01510 0.000001000.00000 46 A30 -0.01802 0.01802 0.000001000.00000 47 D1 0.05199 -0.05199 0.000001000.00000 48 D2 0.05218 -0.05218 0.000001000.00000 49 D3 0.14584 -0.14584 0.000001000.00000 50 D4 0.14604 -0.14604 0.000001000.00000 51 D5 -0.01080 0.01080 0.000001000.00000 52 D6 -0.01060 0.01060 0.000001000.00000 53 D7 -0.00620 0.00620 0.000001000.00000 54 D8 -0.01246 0.01246 0.000001000.00000 55 D9 -0.00048 0.00048 0.000001000.00000 56 D10 -0.00967 0.00967 0.000001000.00000 57 D11 -0.01592 0.01592 0.000001000.00000 58 D12 -0.00395 0.00395 0.000001000.00000 59 D13 0.00625 -0.00625 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.01197 -0.01197 0.000001000.00000 62 D16 0.06576 -0.06576 0.000001000.00000 63 D17 0.13844 -0.13844 0.000001000.00000 64 D18 -0.00208 0.00208 0.000001000.00000 65 D19 0.06507 -0.06507 0.000001000.00000 66 D20 0.13775 -0.13775 0.000001000.00000 67 D21 -0.00276 0.00276 0.000001000.00000 68 D22 0.00613 -0.00613 0.000001000.00000 69 D23 -0.00968 0.00968 0.000001000.00000 70 D24 0.01307 -0.01307 0.000001000.00000 71 D25 -0.00195 0.00195 0.000001000.00000 72 D26 -0.01776 0.01776 0.000001000.00000 73 D27 0.00499 -0.00499 0.000001000.00000 74 D28 0.01477 -0.01477 0.000001000.00000 75 D29 -0.00104 0.00104 0.000001000.00000 76 D30 0.02171 -0.02171 0.000001000.00000 77 D31 -0.05238 0.05238 0.000001000.00000 78 D32 -0.05227 0.05227 0.000001000.00000 79 D33 0.00723 -0.00723 0.000001000.00000 80 D34 0.00733 -0.00733 0.000001000.00000 81 D35 -0.14286 0.14286 0.000001000.00000 82 D36 -0.14275 0.14275 0.000001000.00000 83 D37 -0.06533 0.06533 0.000001000.00000 84 D38 0.00461 -0.00461 0.000001000.00000 85 D39 -0.14055 0.14055 0.000001000.00000 86 D40 -0.06495 0.06495 0.000001000.00000 87 D41 0.00499 -0.00499 0.000001000.00000 88 D42 -0.14017 0.14017 0.000001000.00000 RFO step: Lambda0=1.990712887D-04 Lambda=-1.72853394D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.06877214 RMS(Int)= 0.00255842 Iteration 2 RMS(Cart)= 0.00274341 RMS(Int)= 0.00121433 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00121431 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64608 -0.03218 0.00000 -0.02631 -0.02623 2.61985 R2 5.16020 -0.00503 0.00000 -0.11100 -0.11084 5.04936 R3 2.04864 -0.00946 0.00000 -0.01193 -0.01193 2.03671 R4 2.05005 -0.00821 0.00000 -0.00984 -0.00984 2.04021 R5 2.62191 -0.02299 0.00000 -0.01167 -0.01181 2.61010 R6 2.04082 -0.00512 0.00000 0.00266 0.00266 2.04348 R7 5.29178 -0.00341 0.00000 -0.18498 -0.18513 5.10665 R8 2.05152 -0.00789 0.00000 -0.01002 -0.01002 2.04150 R9 2.05278 -0.00691 0.00000 -0.00826 -0.00826 2.04452 R10 2.62598 -0.02137 0.00000 -0.01589 -0.01574 2.61024 R11 2.05357 -0.00657 0.00000 -0.00796 -0.00796 2.04561 R12 2.05141 -0.00796 0.00000 -0.01019 -0.01019 2.04122 R13 2.64118 -0.03234 0.00000 -0.02051 -0.02061 2.62057 R14 2.04072 -0.00503 0.00000 0.00285 0.00285 2.04358 R15 2.04964 -0.00834 0.00000 -0.00991 -0.00991 2.03973 R16 2.04896 -0.00926 0.00000 -0.01170 -0.01170 2.03726 A1 1.56068 0.00249 0.00000 0.01876 0.02060 1.58128 A2 2.10310 -0.00062 0.00000 0.00346 0.00315 2.10625 A3 2.08004 0.00127 0.00000 0.00959 0.00951 2.08955 A4 1.73093 0.00028 0.00000 -0.04054 -0.04123 1.68969 A5 1.77131 -0.00790 0.00000 -0.02321 -0.02406 1.74725 A6 2.03107 0.00130 0.00000 0.00464 0.00372 2.03479 A7 2.20194 -0.00007 0.00000 -0.02822 -0.02841 2.17353 A8 2.04416 -0.00061 0.00000 0.00843 0.00818 2.05235 A9 2.03582 0.00037 0.00000 0.01784 0.01752 2.05334 A10 1.42632 0.00981 0.00000 0.06126 0.06281 1.48913 A11 2.08641 -0.00021 0.00000 0.01737 0.01864 2.10504 A12 2.08169 -0.00218 0.00000 0.01301 0.01378 2.09548 A13 1.94806 -0.00890 0.00000 -0.08312 -0.08545 1.86261 A14 1.92652 -0.01336 0.00000 -0.06504 -0.06664 1.85988 A15 1.92709 0.00955 0.00000 0.02726 0.02139 1.94848 A16 1.53341 0.00207 0.00000 0.03657 0.03836 1.57176 A17 1.93067 -0.01324 0.00000 -0.06696 -0.06812 1.86255 A18 1.88111 -0.00436 0.00000 -0.06939 -0.07089 1.81022 A19 2.05273 0.00231 0.00000 0.02273 0.02273 2.07546 A20 2.08341 0.00062 0.00000 0.01631 0.01614 2.09955 A21 1.92983 0.00717 0.00000 0.02886 0.02403 1.95385 A22 2.20181 0.00006 0.00000 -0.02849 -0.02905 2.17275 A23 2.04569 0.00035 0.00000 0.01163 0.01147 2.05716 A24 2.03445 -0.00072 0.00000 0.01479 0.01463 2.04908 A25 1.45039 0.00984 0.00000 0.04986 0.05144 1.50183 A26 1.77741 -0.00846 0.00000 -0.02309 -0.02376 1.75365 A27 1.80084 -0.00436 0.00000 -0.05373 -0.05484 1.74600 A28 2.09929 -0.00169 0.00000 0.00045 0.00035 2.09963 A29 2.10062 -0.00018 0.00000 0.00584 0.00665 2.10727 A30 2.02748 0.00280 0.00000 0.00360 0.00237 2.02985 D1 1.75070 -0.01328 0.00000 -0.09580 -0.09569 1.65501 D2 -1.33493 -0.00652 0.00000 -0.05328 -0.05354 -1.38847 D3 -2.78162 -0.01153 0.00000 -0.13148 -0.13111 -2.91272 D4 0.41594 -0.00477 0.00000 -0.08896 -0.08896 0.32698 D5 -0.04445 -0.00575 0.00000 -0.08090 -0.08099 -0.12545 D6 -3.13009 0.00101 0.00000 -0.03838 -0.03884 3.11426 D7 0.01955 -0.00124 0.00000 -0.00253 -0.00264 0.01690 D8 -2.06746 -0.00139 0.00000 -0.01205 -0.01181 -2.07926 D9 2.10761 0.00058 0.00000 0.01379 0.01302 2.12063 D10 -2.08933 -0.00109 0.00000 -0.00604 -0.00573 -2.09507 D11 2.10685 -0.00123 0.00000 -0.01555 -0.01490 2.09195 D12 -0.00127 0.00073 0.00000 0.01029 0.00993 0.00866 D13 2.10870 -0.00019 0.00000 0.00916 0.00898 2.11768 D14 0.02170 -0.00034 0.00000 -0.00035 -0.00018 0.02151 D15 -2.08642 0.00163 0.00000 0.02549 0.02464 -2.06178 D16 -1.69950 0.01085 0.00000 0.07740 0.07673 -1.62277 D17 2.66019 0.01571 0.00000 0.13839 0.13837 2.79857 D18 0.19903 0.00076 0.00000 0.03652 0.03603 0.23506 D19 1.38637 0.00409 0.00000 0.03480 0.03429 1.42066 D20 -0.53712 0.00894 0.00000 0.09579 0.09593 -0.44119 D21 -2.99828 -0.00600 0.00000 -0.00608 -0.00641 -3.00469 D22 0.02046 -0.00119 0.00000 -0.00440 -0.00432 0.01614 D23 2.09361 -0.00002 0.00000 0.02413 0.02287 2.11648 D24 -2.07789 -0.00194 0.00000 -0.02450 -0.02304 -2.10093 D25 2.08998 0.00179 0.00000 0.03292 0.03082 2.12080 D26 -2.12006 0.00296 0.00000 0.06145 0.05801 -2.06205 D27 -0.00837 0.00104 0.00000 0.01282 0.01210 0.00373 D28 -2.04308 -0.00177 0.00000 -0.03710 -0.03520 -2.07829 D29 0.03006 -0.00060 0.00000 -0.00856 -0.00801 0.02205 D30 2.14175 -0.00252 0.00000 -0.05720 -0.05392 2.08783 D31 1.73827 -0.01350 0.00000 -0.09356 -0.09307 1.64520 D32 -1.34764 -0.00662 0.00000 -0.04781 -0.04764 -1.39529 D33 -0.22031 0.00008 0.00000 -0.04114 -0.04067 -0.26098 D34 2.97696 0.00696 0.00000 0.00460 0.00476 2.98172 D35 -2.63826 -0.01725 0.00000 -0.15004 -0.15012 -2.78838 D36 0.55902 -0.01038 0.00000 -0.10430 -0.10470 0.45432 D37 -1.71285 0.01079 0.00000 0.08865 0.08828 -1.62458 D38 0.02740 0.00666 0.00000 0.09040 0.09041 0.11780 D39 2.80296 0.01020 0.00000 0.12238 0.12193 2.92488 D40 1.37337 0.00398 0.00000 0.04308 0.04297 1.41634 D41 3.11362 -0.00015 0.00000 0.04483 0.04509 -3.12447 D42 -0.39400 0.00339 0.00000 0.07682 0.07661 -0.31739 Item Value Threshold Converged? Maximum Force 0.032343 0.000450 NO RMS Force 0.008646 0.000300 NO Maximum Displacement 0.228452 0.001800 NO RMS Displacement 0.069399 0.001200 NO Predicted change in Energy=-2.327955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.898426 -1.759630 -0.772255 2 6 0 -5.429287 -0.494477 -0.573302 3 6 0 -5.130449 0.610486 -1.346267 4 6 0 -3.221725 1.110390 0.500190 5 6 0 -3.585895 -0.030997 1.187613 6 6 0 -2.984381 -1.270096 1.026743 7 1 0 -5.322519 -2.618013 -0.277343 8 1 0 -6.051610 -0.343817 0.298112 9 1 0 -4.455260 0.020780 1.828690 10 1 0 -2.104515 -1.372360 0.409948 11 1 0 -3.173851 -2.069381 1.724940 12 1 0 -4.293097 -1.955014 -1.644612 13 1 0 -5.786252 1.468926 -1.355611 14 1 0 -4.619920 0.488109 -2.292270 15 1 0 -2.275808 1.125118 -0.025933 16 1 0 -3.485505 2.085052 0.883871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386365 0.000000 3 C 2.449648 1.381203 0.000000 4 C 3.559137 2.932799 2.702320 0.000000 5 C 2.924379 2.591086 3.036066 1.381279 0.000000 6 C 2.672005 3.023127 3.711250 2.449552 1.386746 7 H 1.077781 2.146718 3.406273 4.349584 3.443053 8 H 2.116611 1.081363 2.112633 3.188071 2.639851 9 H 3.182950 2.642684 3.299089 2.115129 1.081413 10 H 3.058353 3.576530 4.021474 2.724032 2.144413 11 H 3.050588 3.584582 4.521314 3.407822 2.147909 12 H 1.079632 2.138178 2.715135 3.891621 3.496209 13 H 3.398840 2.143451 1.080316 3.185803 3.682299 14 H 2.727699 2.139019 1.081913 3.184339 3.667187 15 H 3.969496 3.587078 3.187021 1.082489 2.127351 16 H 4.418221 3.543389 3.139061 1.080165 2.140093 6 7 8 9 10 6 C 0.000000 7 H 2.997401 0.000000 8 H 3.285847 2.456560 0.000000 9 H 2.114938 3.485791 2.241413 0.000000 10 H 1.079379 3.518461 4.080437 3.078907 0.000000 11 H 1.078070 2.987793 3.646217 2.453883 1.832627 12 H 3.052539 1.835402 3.076118 3.999235 3.057874 13 H 4.585666 4.252150 2.468046 3.742785 4.974464 14 H 4.096599 3.768497 3.074397 4.150641 4.134077 15 H 2.710581 4.832875 4.064413 3.067442 2.541010 16 H 3.395372 5.180913 3.581538 2.468669 3.753057 11 12 13 14 15 11 H 0.000000 12 H 3.552418 0.000000 13 H 5.369734 3.746518 0.000000 14 H 4.976931 2.548553 1.788759 0.000000 15 H 3.751914 4.022038 3.769544 3.322187 0.000000 16 H 4.250157 4.834001 3.269301 3.731621 1.792368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160772 1.342251 0.187946 2 6 0 -1.289734 0.115027 -0.443956 3 6 0 -1.515295 -1.081524 0.208049 4 6 0 1.174198 -1.343893 0.190002 5 6 0 1.290479 -0.122102 -0.443747 6 6 0 1.498647 1.084008 0.208198 7 1 0 -1.195918 2.258686 -0.378203 8 1 0 -1.115681 0.080197 -1.510651 9 1 0 1.119415 -0.087961 -1.510999 10 1 0 1.689603 1.103042 1.270380 11 1 0 1.777442 1.967460 -0.343184 12 1 0 -1.351573 1.421356 1.247636 13 1 0 -1.914121 -1.932040 -0.325472 14 1 0 -1.818473 -1.084063 1.246612 15 1 0 1.485641 -1.429329 1.223194 16 1 0 1.338529 -2.259947 -0.358266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4250610 3.0065830 2.0517280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9601413693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.001717 0.000306 -0.013347 Ang= -1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723778. 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) = -231.550747039 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002021654 0.015757372 0.009498474 2 6 -0.008619352 -0.014552173 -0.021862460 3 6 -0.001485202 -0.006048111 0.001977403 4 6 0.003946182 -0.001048065 0.005353454 5 6 0.024712702 -0.004074802 0.009812890 6 6 -0.017955673 0.013641123 -0.007978802 7 1 0.005752505 0.004484037 0.002313138 8 1 -0.001679656 -0.001871036 -0.007826875 9 1 0.007961446 0.000893424 0.001312099 10 1 -0.004811061 0.000473408 0.001142461 11 1 -0.004495220 0.001391417 -0.006971677 12 1 -0.000970819 0.000575415 0.004985560 13 1 0.009293972 0.001283342 0.012834775 14 1 0.006445301 -0.001413088 0.009032287 15 1 -0.008631687 -0.004187879 -0.005883810 16 1 -0.011485092 -0.005304386 -0.007738918 ------------------------------------------------------------------- Cartesian Forces: Max 0.024712702 RMS 0.008573797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021926074 RMS 0.006238677 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10033 0.00581 0.00905 0.01776 0.01853 Eigenvalues --- 0.02137 0.03304 0.04432 0.04968 0.05551 Eigenvalues --- 0.05627 0.05792 0.06125 0.06905 0.07263 Eigenvalues --- 0.07688 0.07839 0.07941 0.08099 0.08123 Eigenvalues --- 0.08296 0.10034 0.12414 0.12768 0.15928 Eigenvalues --- 0.15996 0.17414 0.24624 0.34423 0.34447 Eigenvalues --- 0.34447 0.34449 0.34451 0.34453 0.34453 Eigenvalues --- 0.34463 0.34618 0.35192 0.38377 0.38605 Eigenvalues --- 0.40422 0.446211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R13 1 0.59859 -0.58941 0.14441 -0.14351 -0.14329 D35 R5 D3 D36 D4 1 0.14275 0.13525 -0.12861 0.12798 -0.12461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04308 -0.14351 0.00247 -0.10033 2 R2 -0.60606 0.59859 0.00071 0.00581 3 R3 0.00362 0.00166 -0.03262 0.00905 4 R4 0.00269 0.00224 0.00015 0.01776 5 R5 -0.04637 0.13525 0.00003 0.01853 6 R6 -0.00011 -0.00844 0.00506 0.02137 7 R7 0.60582 -0.58941 -0.00021 0.03304 8 R8 -0.00392 0.00287 -0.00149 0.04432 9 R9 -0.00297 0.00093 0.01626 0.04968 10 R10 -0.04390 0.14441 0.00108 0.05551 11 R11 -0.00296 0.00109 0.00365 0.05627 12 R12 -0.00393 0.00366 0.00376 0.05792 13 R13 0.04544 -0.14329 0.00013 0.06125 14 R14 -0.00011 -0.00764 -0.00470 0.06905 15 R15 0.00269 0.00226 0.00148 0.07263 16 R16 0.00362 0.00202 0.00997 0.07688 17 A1 0.12714 -0.11108 -0.00171 0.07839 18 A2 -0.01701 0.01797 -0.00669 0.07941 19 A3 -0.01347 0.01686 -0.00362 0.08099 20 A4 0.01461 0.00696 -0.00007 0.08123 21 A5 -0.00744 -0.00879 0.00238 0.08296 22 A6 -0.01647 0.00484 0.00033 0.10034 23 A7 -0.00195 0.02485 -0.00138 0.12414 24 A8 -0.00769 -0.01022 0.01225 0.12768 25 A9 0.00954 -0.01488 0.00020 0.15928 26 A10 -0.10568 0.11429 0.00036 0.15996 27 A11 0.02494 -0.02919 -0.00716 0.17414 28 A12 0.02222 -0.02842 0.00506 0.24624 29 A13 -0.01047 0.00271 -0.01025 0.34423 30 A14 -0.01008 -0.00094 -0.00001 0.34447 31 A15 0.02224 -0.00770 -0.00006 0.34447 32 A16 -0.12626 0.12383 -0.00075 0.34449 33 A17 0.00469 -0.00679 -0.00064 0.34451 34 A18 -0.01620 0.00899 -0.00015 0.34453 35 A19 0.02722 -0.02953 0.00010 0.34453 36 A20 0.03162 -0.03592 -0.00512 0.34463 37 A21 0.02262 -0.01005 -0.00009 0.34618 38 A22 0.00177 0.01668 -0.00656 0.35192 39 A23 0.00774 -0.00436 0.00586 0.38377 40 A24 -0.00952 -0.01103 0.00634 0.38605 41 A25 0.10751 -0.11323 -0.00048 0.40422 42 A26 0.00803 -0.01205 -0.03693 0.44621 43 A27 0.00885 0.02132 0.000001000.00000 44 A28 -0.01113 0.02036 0.000001000.00000 45 A29 -0.01301 0.01112 0.000001000.00000 46 A30 -0.01648 0.00300 0.000001000.00000 47 D1 0.05305 -0.07171 0.000001000.00000 48 D2 0.05376 -0.06771 0.000001000.00000 49 D3 0.14486 -0.12861 0.000001000.00000 50 D4 0.14557 -0.12461 0.000001000.00000 51 D5 -0.01104 0.00133 0.000001000.00000 52 D6 -0.01034 0.00533 0.000001000.00000 53 D7 -0.00553 0.00832 0.000001000.00000 54 D8 -0.01310 0.00760 0.000001000.00000 55 D9 -0.00082 0.00147 0.000001000.00000 56 D10 -0.00809 0.00575 0.000001000.00000 57 D11 -0.01566 0.00504 0.000001000.00000 58 D12 -0.00338 -0.00110 0.000001000.00000 59 D13 0.00689 0.00089 0.000001000.00000 60 D14 -0.00068 0.00018 0.000001000.00000 61 D15 0.01160 -0.00596 0.000001000.00000 62 D16 0.06944 -0.04889 0.000001000.00000 63 D17 0.14203 -0.11715 0.000001000.00000 64 D18 -0.00156 0.01381 0.000001000.00000 65 D19 0.06785 -0.05265 0.000001000.00000 66 D20 0.14044 -0.12091 0.000001000.00000 67 D21 -0.00316 0.01005 0.000001000.00000 68 D22 0.00531 -0.00501 0.000001000.00000 69 D23 -0.00905 0.00569 0.000001000.00000 70 D24 0.01098 -0.00443 0.000001000.00000 71 D25 -0.00120 -0.00101 0.000001000.00000 72 D26 -0.01555 0.00969 0.000001000.00000 73 D27 0.00448 -0.00043 0.000001000.00000 74 D28 0.01414 -0.00906 0.000001000.00000 75 D29 -0.00022 0.00163 0.000001000.00000 76 D30 0.01981 -0.00848 0.000001000.00000 77 D31 -0.05578 0.06299 0.000001000.00000 78 D32 -0.05525 0.04822 0.000001000.00000 79 D33 0.00741 0.00409 0.000001000.00000 80 D34 0.00794 -0.01068 0.000001000.00000 81 D35 -0.14618 0.14275 0.000001000.00000 82 D36 -0.14566 0.12798 0.000001000.00000 83 D37 -0.06689 0.05986 0.000001000.00000 84 D38 0.00453 -0.01927 0.000001000.00000 85 D39 -0.14040 0.10168 0.000001000.00000 86 D40 -0.06651 0.07491 0.000001000.00000 87 D41 0.00492 -0.00422 0.000001000.00000 88 D42 -0.14001 0.11673 0.000001000.00000 RFO step: Lambda0=6.070504522D-05 Lambda=-3.47076055D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.06360762 RMS(Int)= 0.00179501 Iteration 2 RMS(Cart)= 0.00211238 RMS(Int)= 0.00082917 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00082917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61985 -0.02062 0.00000 -0.01799 -0.01805 2.60180 R2 5.04936 -0.00621 0.00000 -0.15863 -0.15846 4.89090 R3 2.03671 -0.00477 0.00000 -0.00591 -0.00591 2.03080 R4 2.04021 -0.00468 0.00000 -0.00676 -0.00676 2.03345 R5 2.61010 -0.01274 0.00000 -0.01292 -0.01289 2.59721 R6 2.04348 -0.00560 0.00000 -0.00738 -0.00738 2.03610 R7 5.10665 -0.00854 0.00000 -0.16860 -0.16877 4.93787 R8 2.04150 -0.00473 0.00000 -0.00771 -0.00771 2.03380 R9 2.04452 -0.00470 0.00000 -0.00830 -0.00830 2.03622 R10 2.61024 -0.01067 0.00000 -0.01355 -0.01358 2.59666 R11 2.04561 -0.00474 0.00000 -0.00897 -0.00897 2.03664 R12 2.04122 -0.00473 0.00000 -0.00771 -0.00771 2.03350 R13 2.62057 -0.02193 0.00000 -0.01725 -0.01718 2.60339 R14 2.04358 -0.00558 0.00000 -0.00740 -0.00740 2.03617 R15 2.03973 -0.00462 0.00000 -0.00631 -0.00631 2.03342 R16 2.03726 -0.00476 0.00000 -0.00613 -0.00613 2.03113 A1 1.58128 0.00209 0.00000 0.02767 0.02789 1.60918 A2 2.10625 -0.00037 0.00000 0.00272 0.00275 2.10900 A3 2.08955 0.00101 0.00000 0.00409 0.00430 2.09385 A4 1.68969 0.00143 0.00000 -0.01358 -0.01381 1.67588 A5 1.74725 -0.00733 0.00000 -0.04024 -0.04034 1.70690 A6 2.03479 0.00063 0.00000 0.00194 0.00132 2.03611 A7 2.17353 0.00303 0.00000 -0.00437 -0.00478 2.16875 A8 2.05235 -0.00147 0.00000 0.00079 0.00029 2.05264 A9 2.05334 -0.00203 0.00000 -0.00107 -0.00155 2.05179 A10 1.48913 0.00911 0.00000 0.06200 0.06254 1.55167 A11 2.10504 -0.00059 0.00000 0.00461 0.00550 2.11054 A12 2.09548 -0.00210 0.00000 -0.00179 -0.00069 2.09479 A13 1.86261 -0.00692 0.00000 -0.06453 -0.06538 1.79723 A14 1.85988 -0.01149 0.00000 -0.07286 -0.07372 1.78616 A15 1.94848 0.00710 0.00000 0.03553 0.03148 1.97996 A16 1.57176 0.00246 0.00000 0.03070 0.03089 1.60266 A17 1.86255 -0.01129 0.00000 -0.07555 -0.07583 1.78673 A18 1.81022 -0.00271 0.00000 -0.04698 -0.04743 1.76278 A19 2.07546 0.00134 0.00000 0.01081 0.01066 2.08612 A20 2.09955 -0.00016 0.00000 0.00758 0.00749 2.10704 A21 1.95385 0.00515 0.00000 0.03266 0.02918 1.98303 A22 2.17275 0.00302 0.00000 -0.00453 -0.00504 2.16771 A23 2.05716 -0.00148 0.00000 -0.00182 -0.00228 2.05488 A24 2.04908 -0.00202 0.00000 0.00147 0.00101 2.05009 A25 1.50183 0.00844 0.00000 0.06081 0.06135 1.56318 A26 1.75365 -0.00786 0.00000 -0.04103 -0.04143 1.71222 A27 1.74600 -0.00285 0.00000 -0.03292 -0.03342 1.71258 A28 2.09963 -0.00129 0.00000 -0.00389 -0.00322 2.09641 A29 2.10727 0.00003 0.00000 0.00324 0.00366 2.11092 A30 2.02985 0.00189 0.00000 0.00458 0.00342 2.03328 D1 1.65501 -0.01165 0.00000 -0.09406 -0.09400 1.56102 D2 -1.38847 -0.00575 0.00000 -0.03663 -0.03655 -1.42502 D3 -2.91272 -0.00876 0.00000 -0.09300 -0.09296 -3.00569 D4 0.32698 -0.00286 0.00000 -0.03558 -0.03552 0.29146 D5 -0.12545 -0.00451 0.00000 -0.06417 -0.06419 -0.18963 D6 3.11426 0.00140 0.00000 -0.00675 -0.00675 3.10751 D7 0.01690 -0.00095 0.00000 -0.00391 -0.00385 0.01305 D8 -2.07926 -0.00089 0.00000 -0.00940 -0.00872 -2.08798 D9 2.12063 0.00040 0.00000 0.00860 0.00818 2.12881 D10 -2.09507 -0.00100 0.00000 -0.00955 -0.00938 -2.10445 D11 2.09195 -0.00094 0.00000 -0.01504 -0.01425 2.07771 D12 0.00866 0.00035 0.00000 0.00296 0.00265 0.01131 D13 2.11768 -0.00033 0.00000 0.00146 0.00115 2.11882 D14 0.02151 -0.00027 0.00000 -0.00402 -0.00372 0.01780 D15 -2.06178 0.00102 0.00000 0.01398 0.01318 -2.04860 D16 -1.62277 0.00898 0.00000 0.07831 0.07844 -1.54433 D17 2.79857 0.01170 0.00000 0.11633 0.11650 2.91507 D18 0.23506 0.00077 0.00000 0.02966 0.02945 0.26452 D19 1.42066 0.00311 0.00000 0.02095 0.02111 1.44177 D20 -0.44119 0.00582 0.00000 0.05897 0.05918 -0.38201 D21 -3.00469 -0.00511 0.00000 -0.02770 -0.02787 -3.03256 D22 0.01614 -0.00095 0.00000 -0.00401 -0.00392 0.01222 D23 2.11648 -0.00067 0.00000 0.00478 0.00379 2.12027 D24 -2.10093 -0.00108 0.00000 -0.01365 -0.01263 -2.11356 D25 2.12080 0.00060 0.00000 0.01413 0.01267 2.13347 D26 -2.06205 0.00088 0.00000 0.02291 0.02038 -2.04167 D27 0.00373 0.00047 0.00000 0.00448 0.00395 0.00768 D28 -2.07829 -0.00057 0.00000 -0.01487 -0.01325 -2.09153 D29 0.02205 -0.00029 0.00000 -0.00609 -0.00553 0.01651 D30 2.08783 -0.00070 0.00000 -0.02452 -0.02196 2.06587 D31 1.64520 -0.01127 0.00000 -0.09406 -0.09397 1.55123 D32 -1.39529 -0.00542 0.00000 -0.03554 -0.03553 -1.43082 D33 -0.26098 0.00011 0.00000 -0.02658 -0.02618 -0.28716 D34 2.98172 0.00596 0.00000 0.03194 0.03227 3.01398 D35 -2.78838 -0.01297 0.00000 -0.12910 -0.12936 -2.91774 D36 0.45432 -0.00712 0.00000 -0.07058 -0.07092 0.38340 D37 -1.62458 0.00919 0.00000 0.08038 0.08051 -1.54406 D38 0.11780 0.00495 0.00000 0.06805 0.06814 0.18594 D39 2.92488 0.00751 0.00000 0.08265 0.08254 3.00743 D40 1.41634 0.00339 0.00000 0.02193 0.02205 1.43839 D41 -3.12447 -0.00085 0.00000 0.00961 0.00967 -3.11479 D42 -0.31739 0.00171 0.00000 0.02420 0.02407 -0.29331 Item Value Threshold Converged? Maximum Force 0.021926 0.000450 NO RMS Force 0.006239 0.000300 NO Maximum Displacement 0.193835 0.001800 NO RMS Displacement 0.063776 0.001200 NO Predicted change in Energy=-1.721918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.878630 -1.757335 -0.750050 2 6 0 -5.445191 -0.514140 -0.579504 3 6 0 -5.092337 0.602278 -1.299251 4 6 0 -3.246505 1.104871 0.480672 5 6 0 -3.575797 -0.016645 1.203099 6 6 0 -3.028353 -1.262905 0.990794 7 1 0 -5.278932 -2.618776 -0.247502 8 1 0 -6.105406 -0.377344 0.260922 9 1 0 -4.411879 0.050144 1.879489 10 1 0 -2.176605 -1.375203 0.342892 11 1 0 -3.230460 -2.077142 1.662676 12 1 0 -4.238389 -1.945037 -1.594301 13 1 0 -5.699472 1.490589 -1.275177 14 1 0 -4.517347 0.500433 -2.204826 15 1 0 -2.347506 1.108769 -0.113729 16 1 0 -3.545689 2.082516 0.816310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376812 0.000000 3 C 2.432091 1.374384 0.000000 4 C 3.517206 2.929059 2.613010 0.000000 5 C 2.922699 2.630553 2.990773 1.374094 0.000000 6 C 2.588151 2.977850 3.603228 2.431909 1.377655 7 H 1.074652 2.137138 3.393550 4.304247 3.431618 8 H 2.105094 1.077457 2.102405 3.227780 2.723366 9 H 3.224797 2.726315 3.297312 2.104100 1.077496 10 H 2.939641 3.503697 3.886973 2.704522 2.131519 11 H 2.939386 3.517865 4.406687 3.394496 2.139186 12 H 1.076057 2.129237 2.702794 3.819854 3.461672 13 H 3.390951 2.137185 1.076239 3.041189 3.594942 14 H 2.710058 2.128832 1.077521 3.031878 3.573212 15 H 3.876344 3.527950 3.032507 1.077741 2.123509 16 H 4.355993 3.506997 3.009789 1.076083 2.134711 6 7 8 9 10 6 C 0.000000 7 H 2.904629 0.000000 8 H 3.284081 2.442452 0.000000 9 H 2.104287 3.521222 2.381289 0.000000 10 H 1.076040 3.394035 4.054370 3.064179 0.000000 11 H 1.074827 2.852785 3.622090 2.442970 1.828977 12 H 2.934656 1.830443 3.063538 4.009745 2.885893 13 H 4.455473 4.256742 2.452255 3.699283 4.820944 14 H 3.941884 3.760398 3.061427 4.110415 3.935474 15 H 2.703398 4.744022 4.058411 3.058633 2.531369 16 H 3.389680 5.122302 3.593260 2.451769 3.748912 11 12 13 14 15 11 H 0.000000 12 H 3.411930 0.000000 13 H 5.239819 3.747016 0.000000 14 H 4.822607 2.535919 1.800576 0.000000 15 H 3.753032 3.885005 3.567972 3.074243 0.000000 16 H 4.256579 4.744688 3.059980 3.546036 1.802443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182294 1.296682 0.189410 2 6 0 -1.311523 0.082196 -0.446147 3 6 0 -1.414265 -1.124276 0.204086 4 6 0 1.192967 -1.297324 0.189337 5 6 0 1.313721 -0.084830 -0.445809 6 6 0 1.400148 1.125685 0.206201 7 1 0 -1.230770 2.216250 -0.364597 8 1 0 -1.186160 0.062740 -1.516108 9 1 0 1.191696 -0.065087 -1.516190 10 1 0 1.547215 1.155714 1.271720 11 1 0 1.615753 2.029938 -0.333332 12 1 0 -1.330995 1.365319 1.252930 13 1 0 -1.718338 -2.012268 -0.322507 14 1 0 -1.640903 -1.151588 1.257148 15 1 0 1.425338 -1.372507 1.239041 16 1 0 1.334635 -2.217313 -0.350575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484385 3.1277293 2.1146554 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0045262284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.000426 0.000088 -0.018766 Ang= -2.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.567929368 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006277871 0.008762269 0.011307027 2 6 -0.007533156 -0.009675990 -0.015728465 3 6 0.003950806 0.000418978 0.004158134 4 6 -0.001864257 0.001478100 -0.002202140 5 6 0.017443802 -0.002496877 0.007975009 6 6 -0.015440440 0.005594657 -0.008796074 7 1 0.003131087 0.002323536 0.001349920 8 1 -0.002856666 -0.001378478 -0.004565120 9 1 0.004730696 0.000910738 0.002601476 10 1 -0.002423206 -0.000384513 0.000160512 11 1 -0.002845048 0.000675312 -0.003912196 12 1 0.000039002 -0.000050914 0.002566890 13 1 0.005693400 0.000730724 0.008744868 14 1 0.004747853 -0.000677026 0.005437835 15 1 -0.005372982 -0.002851173 -0.004530616 16 1 -0.007678762 -0.003379342 -0.004567059 ------------------------------------------------------------------- Cartesian Forces: Max 0.017443802 RMS 0.006177469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010607082 RMS 0.004188156 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 --- -0.10000 0.00573 0.00775 0.01753 0.01865 Eigenvalues --- 0.02199 0.03394 0.04578 0.05243 0.05573 Eigenvalues --- 0.05685 0.05947 0.06264 0.06848 0.07448 Eigenvalues --- 0.07680 0.07795 0.07859 0.07945 0.08266 Eigenvalues --- 0.08429 0.09693 0.12694 0.12829 0.15812 Eigenvalues --- 0.15883 0.17674 0.24682 0.34431 0.34447 Eigenvalues --- 0.34447 0.34449 0.34451 0.34453 0.34453 Eigenvalues --- 0.34462 0.34618 0.35204 0.38377 0.38610 Eigenvalues --- 0.40361 0.447461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R1 1 0.60014 -0.59193 -0.14339 0.14320 0.14284 D35 R5 D3 D4 D36 1 -0.13587 -0.13518 0.13246 0.12605 -0.12539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04241 0.14284 -0.00283 -0.10000 2 R2 -0.60646 -0.59193 -0.00329 0.00573 3 R3 0.00366 -0.00163 -0.02870 0.00775 4 R4 0.00273 -0.00214 0.00005 0.01753 5 R5 -0.04675 -0.13518 -0.00011 0.01865 6 R6 -0.00009 0.00860 -0.00531 0.02199 7 R7 0.60519 0.60014 -0.00001 0.03394 8 R8 -0.00389 -0.00275 -0.00099 0.04578 9 R9 -0.00294 -0.00074 -0.01336 0.05243 10 R10 -0.04302 -0.14339 0.00034 0.05573 11 R11 -0.00294 -0.00086 0.00340 0.05685 12 R12 -0.00390 -0.00353 0.00141 0.05947 13 R13 0.04609 0.14320 0.00054 0.06264 14 R14 -0.00009 0.00780 0.00289 0.06848 15 R15 0.00273 -0.00218 -0.00044 0.07448 16 R16 0.00366 -0.00199 -0.00423 0.07680 17 A1 0.12554 0.10792 0.00401 0.07795 18 A2 -0.01630 -0.01754 -0.00010 0.07859 19 A3 -0.01096 -0.01482 -0.00124 0.07945 20 A4 0.01498 -0.00512 0.00056 0.08266 21 A5 -0.00714 0.00986 0.00022 0.08429 22 A6 -0.01573 -0.00405 -0.00016 0.09693 23 A7 -0.00340 -0.02576 0.00823 0.12694 24 A8 -0.00684 0.01086 -0.00249 0.12829 25 A9 0.01004 0.01553 0.00019 0.15812 26 A10 -0.10676 -0.11578 0.00026 0.15883 27 A11 0.02176 0.02525 -0.00379 0.17674 28 A12 0.01815 0.02444 0.00371 0.24682 29 A13 -0.00931 0.00018 -0.00467 0.34431 30 A14 -0.00980 0.00339 -0.00001 0.34447 31 A15 0.01984 0.00465 -0.00004 0.34447 32 A16 -0.12493 -0.12157 -0.00063 0.34449 33 A17 0.00520 0.00951 -0.00017 0.34451 34 A18 -0.01595 -0.00742 -0.00010 0.34453 35 A19 0.02063 0.02324 0.00004 0.34453 36 A20 0.02687 0.03089 -0.00269 0.34462 37 A21 0.02014 0.00612 -0.00004 0.34618 38 A22 0.00320 -0.01649 -0.00287 0.35204 39 A23 0.00687 0.00426 0.00257 0.38377 40 A24 -0.01000 0.01069 0.00493 0.38610 41 A25 0.10839 0.11106 0.00022 0.40361 42 A26 0.00820 0.01346 -0.01625 0.44746 43 A27 0.00803 -0.02018 0.000001000.00000 44 A28 -0.01037 -0.01964 0.000001000.00000 45 A29 -0.01314 -0.01070 0.000001000.00000 46 A30 -0.01570 -0.00285 0.000001000.00000 47 D1 0.05335 0.07495 0.000001000.00000 48 D2 0.05405 0.06854 0.000001000.00000 49 D3 0.14530 0.13246 0.000001000.00000 50 D4 0.14600 0.12605 0.000001000.00000 51 D5 -0.01121 0.00161 0.000001000.00000 52 D6 -0.01052 -0.00480 0.000001000.00000 53 D7 -0.00462 -0.00766 0.000001000.00000 54 D8 -0.01213 -0.00660 0.000001000.00000 55 D9 0.00028 -0.00204 0.000001000.00000 56 D10 -0.00820 -0.00521 0.000001000.00000 57 D11 -0.01571 -0.00415 0.000001000.00000 58 D12 -0.00330 0.00042 0.000001000.00000 59 D13 0.00617 -0.00186 0.000001000.00000 60 D14 -0.00134 -0.00080 0.000001000.00000 61 D15 0.01108 0.00377 0.000001000.00000 62 D16 0.06979 0.04521 0.000001000.00000 63 D17 0.14331 0.11266 0.000001000.00000 64 D18 -0.00239 -0.01621 0.000001000.00000 65 D19 0.06771 0.05124 0.000001000.00000 66 D20 0.14123 0.11868 0.000001000.00000 67 D21 -0.00447 -0.01019 0.000001000.00000 68 D22 0.00444 0.00453 0.000001000.00000 69 D23 -0.00756 -0.00311 0.000001000.00000 70 D24 0.01030 0.00406 0.000001000.00000 71 D25 -0.00179 0.00069 0.000001000.00000 72 D26 -0.01379 -0.00695 0.000001000.00000 73 D27 0.00407 0.00023 0.000001000.00000 74 D28 0.01272 0.00711 0.000001000.00000 75 D29 0.00072 -0.00053 0.000001000.00000 76 D30 0.01858 0.00665 0.000001000.00000 77 D31 -0.05556 -0.05730 0.000001000.00000 78 D32 -0.05515 -0.04682 0.000001000.00000 79 D33 0.00896 -0.00029 0.000001000.00000 80 D34 0.00937 0.01019 0.000001000.00000 81 D35 -0.14698 -0.13587 0.000001000.00000 82 D36 -0.14658 -0.12539 0.000001000.00000 83 D37 -0.06775 -0.06444 0.000001000.00000 84 D38 0.00442 0.01459 0.000001000.00000 85 D39 -0.14166 -0.10721 0.000001000.00000 86 D40 -0.06674 -0.07542 0.000001000.00000 87 D41 0.00543 0.00361 0.000001000.00000 88 D42 -0.14065 -0.11819 0.000001000.00000 RFO step: Lambda0=7.991718735D-05 Lambda=-2.80497790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.06026450 RMS(Int)= 0.00148899 Iteration 2 RMS(Cart)= 0.00195855 RMS(Int)= 0.00051845 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00051845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60180 -0.00950 0.00000 -0.00205 -0.00214 2.59966 R2 4.89090 -0.00802 0.00000 -0.18068 -0.18061 4.71029 R3 2.03080 -0.00240 0.00000 -0.00246 -0.00246 2.02834 R4 2.03345 -0.00198 0.00000 -0.00188 -0.00188 2.03158 R5 2.59721 -0.00411 0.00000 -0.00129 -0.00123 2.59598 R6 2.03610 -0.00199 0.00000 -0.00088 -0.00088 2.03522 R7 4.93787 -0.01061 0.00000 -0.17478 -0.17486 4.76302 R8 2.03380 -0.00241 0.00000 -0.00402 -0.00402 2.02977 R9 2.03622 -0.00197 0.00000 -0.00298 -0.00298 2.03324 R10 2.59666 -0.00307 0.00000 -0.00230 -0.00236 2.59430 R11 2.03664 -0.00199 0.00000 -0.00349 -0.00349 2.03315 R12 2.03350 -0.00236 0.00000 -0.00384 -0.00384 2.02966 R13 2.60339 -0.01034 0.00000 -0.00209 -0.00199 2.60140 R14 2.03617 -0.00198 0.00000 -0.00096 -0.00096 2.03522 R15 2.03342 -0.00197 0.00000 -0.00164 -0.00164 2.03179 R16 2.03113 -0.00242 0.00000 -0.00276 -0.00276 2.02837 A1 1.60918 0.00210 0.00000 0.03237 0.03227 1.64145 A2 2.10900 -0.00037 0.00000 0.00014 -0.00007 2.10893 A3 2.09385 0.00080 0.00000 0.00285 0.00319 2.09705 A4 1.67588 0.00191 0.00000 0.00548 0.00536 1.68124 A5 1.70690 -0.00617 0.00000 -0.04392 -0.04387 1.66303 A6 2.03611 0.00021 0.00000 -0.00143 -0.00157 2.03454 A7 2.16875 0.00163 0.00000 -0.00357 -0.00383 2.16493 A8 2.05264 -0.00106 0.00000 -0.00092 -0.00121 2.05143 A9 2.05179 -0.00112 0.00000 -0.00113 -0.00138 2.05041 A10 1.55167 0.00690 0.00000 0.05565 0.05590 1.60757 A11 2.11054 -0.00052 0.00000 0.00019 0.00057 2.11111 A12 2.09479 -0.00089 0.00000 0.00031 0.00132 2.09611 A13 1.79723 -0.00423 0.00000 -0.04054 -0.04088 1.75635 A14 1.78616 -0.00921 0.00000 -0.06991 -0.07038 1.71578 A15 1.97996 0.00415 0.00000 0.02311 0.02059 2.00056 A16 1.60266 0.00251 0.00000 0.03180 0.03173 1.63439 A17 1.78673 -0.00907 0.00000 -0.07155 -0.07156 1.71516 A18 1.76278 -0.00124 0.00000 -0.02380 -0.02400 1.73878 A19 2.08612 0.00096 0.00000 0.00696 0.00708 2.09319 A20 2.10704 -0.00045 0.00000 0.00126 0.00128 2.10832 A21 1.98303 0.00309 0.00000 0.02110 0.01919 2.00223 A22 2.16771 0.00159 0.00000 -0.00373 -0.00401 2.16370 A23 2.05488 -0.00092 0.00000 -0.00223 -0.00251 2.05237 A24 2.05009 -0.00122 0.00000 0.00021 -0.00004 2.05005 A25 1.56318 0.00639 0.00000 0.05717 0.05743 1.62061 A26 1.71222 -0.00661 0.00000 -0.04588 -0.04617 1.66605 A27 1.71258 -0.00116 0.00000 -0.01331 -0.01355 1.69904 A28 2.09641 -0.00045 0.00000 -0.00114 -0.00035 2.09606 A29 2.11092 -0.00010 0.00000 0.00056 0.00041 2.11134 A30 2.03328 0.00090 0.00000 0.00071 0.00006 2.03334 D1 1.56102 -0.00945 0.00000 -0.08856 -0.08848 1.47253 D2 -1.42502 -0.00504 0.00000 -0.04512 -0.04503 -1.47005 D3 -3.00569 -0.00598 0.00000 -0.06242 -0.06240 -3.06808 D4 0.29146 -0.00156 0.00000 -0.01897 -0.01894 0.27252 D5 -0.18963 -0.00364 0.00000 -0.05707 -0.05707 -0.24670 D6 3.10751 0.00078 0.00000 -0.01363 -0.01361 3.09390 D7 0.01305 -0.00056 0.00000 -0.00302 -0.00297 0.01008 D8 -2.08798 -0.00064 0.00000 -0.00762 -0.00689 -2.09487 D9 2.12881 0.00028 0.00000 0.00580 0.00588 2.13469 D10 -2.10445 -0.00071 0.00000 -0.00851 -0.00877 -2.11322 D11 2.07771 -0.00079 0.00000 -0.01312 -0.01269 2.06502 D12 0.01131 0.00013 0.00000 0.00030 0.00008 0.01139 D13 2.11882 -0.00014 0.00000 0.00025 -0.00015 2.11867 D14 0.01780 -0.00021 0.00000 -0.00436 -0.00407 0.01372 D15 -2.04860 0.00070 0.00000 0.00906 0.00870 -2.03990 D16 -1.54433 0.00763 0.00000 0.07839 0.07854 -1.46580 D17 2.91507 0.00843 0.00000 0.09178 0.09188 3.00695 D18 0.26452 0.00090 0.00000 0.03008 0.03005 0.29457 D19 1.44177 0.00322 0.00000 0.03499 0.03512 1.47689 D20 -0.38201 0.00402 0.00000 0.04837 0.04846 -0.33355 D21 -3.03256 -0.00352 0.00000 -0.01333 -0.01337 -3.04593 D22 0.01222 -0.00058 0.00000 -0.00282 -0.00278 0.00944 D23 2.12027 -0.00041 0.00000 0.00112 0.00037 2.12064 D24 -2.11356 -0.00054 0.00000 -0.00826 -0.00777 -2.12134 D25 2.13347 0.00016 0.00000 0.00694 0.00614 2.13961 D26 -2.04167 0.00033 0.00000 0.01088 0.00930 -2.03237 D27 0.00768 0.00020 0.00000 0.00150 0.00115 0.00883 D28 -2.09153 -0.00035 0.00000 -0.00918 -0.00794 -2.09947 D29 0.01651 -0.00018 0.00000 -0.00524 -0.00478 0.01173 D30 2.06587 -0.00031 0.00000 -0.01461 -0.01293 2.05294 D31 1.55123 -0.00911 0.00000 -0.08924 -0.08912 1.46211 D32 -1.43082 -0.00477 0.00000 -0.04587 -0.04579 -1.47661 D33 -0.28716 -0.00022 0.00000 -0.02617 -0.02596 -0.31311 D34 3.01398 0.00412 0.00000 0.01719 0.01737 3.03136 D35 -2.91774 -0.00910 0.00000 -0.09730 -0.09739 -3.01512 D36 0.38340 -0.00476 0.00000 -0.05393 -0.05406 0.32935 D37 -1.54406 0.00778 0.00000 0.07792 0.07807 -1.46599 D38 0.18594 0.00383 0.00000 0.05815 0.05827 0.24422 D39 3.00743 0.00527 0.00000 0.05878 0.05874 3.06617 D40 1.43839 0.00348 0.00000 0.03446 0.03459 1.47298 D41 -3.11479 -0.00047 0.00000 0.01469 0.01479 -3.10000 D42 -0.29331 0.00097 0.00000 0.01532 0.01526 -0.27805 Item Value Threshold Converged? Maximum Force 0.010607 0.000450 NO RMS Force 0.004188 0.000300 NO Maximum Displacement 0.181650 0.001800 NO RMS Displacement 0.060342 0.001200 NO Predicted change in Energy=-1.257789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.850866 -1.756278 -0.721084 2 6 0 -5.454521 -0.527532 -0.585875 3 6 0 -5.055701 0.603142 -1.256442 4 6 0 -3.274696 1.102892 0.455601 5 6 0 -3.566943 -0.005203 1.211521 6 6 0 -3.072409 -1.263941 0.954517 7 1 0 -5.246193 -2.621183 -0.223347 8 1 0 -6.160723 -0.405455 0.218043 9 1 0 -4.363920 0.077878 1.931127 10 1 0 -2.251132 -1.391638 0.272463 11 1 0 -3.276975 -2.083584 1.616674 12 1 0 -4.172465 -1.938002 -1.535032 13 1 0 -5.634788 1.506560 -1.209482 14 1 0 -4.421223 0.521815 -2.121587 15 1 0 -2.422388 1.095304 -0.200953 16 1 0 -3.593558 2.080302 0.766371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375681 0.000000 3 C 2.428050 1.373732 0.000000 4 C 3.470411 2.914548 2.520480 0.000000 5 C 2.906834 2.658272 2.945730 1.372844 0.000000 6 C 2.492578 2.930795 3.508246 2.427290 1.376603 7 H 1.073353 2.134995 3.391142 4.268081 3.423753 8 H 2.102952 1.076990 2.100582 3.265072 2.806224 9 H 3.261206 2.809132 3.303794 2.101009 1.076990 10 H 2.806905 3.427116 3.765940 2.702573 2.129645 11 H 2.837141 3.466154 4.317077 3.391420 2.137264 12 H 1.075064 2.129317 2.704650 3.743748 3.412612 13 H 3.391044 2.135161 1.074109 2.916416 3.524581 14 H 2.708452 2.127733 1.075943 2.879943 3.480970 15 H 3.781477 3.460576 2.879343 1.075894 2.125137 16 H 4.302638 3.477434 2.900282 1.074049 2.132651 6 7 8 9 10 6 C 0.000000 7 H 2.820427 0.000000 8 H 3.288932 2.437343 0.000000 9 H 2.102914 3.564421 2.529183 0.000000 10 H 1.075174 3.275363 4.032421 3.061783 0.000000 11 H 1.073366 2.748183 3.617773 2.439723 1.827033 12 H 2.803986 1.827606 3.061886 4.014310 2.693896 13 H 4.350214 4.261658 2.443407 3.676909 4.695193 14 H 3.804030 3.763287 3.059340 4.077359 3.755273 15 H 2.706229 4.667618 4.050059 3.057853 2.537387 16 H 3.389832 5.080818 3.615243 2.441273 3.755052 11 12 13 14 15 11 H 0.000000 12 H 3.279686 0.000000 13 H 5.141554 3.756245 0.000000 14 H 4.698085 2.540990 1.809530 0.000000 15 H 3.760242 3.747464 3.392016 2.830736 0.000000 16 H 4.261595 4.666729 2.898240 3.384407 1.810408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187487 1.259513 0.189729 2 6 0 -1.326903 0.047300 -0.445566 3 6 0 -1.318828 -1.164958 0.200580 4 6 0 1.199861 -1.259281 0.189176 5 6 0 1.329639 -0.048558 -0.444864 6 6 0 1.303291 1.165766 0.203026 7 1 0 -1.268329 2.179652 -0.356984 8 1 0 -1.260813 0.037959 -1.520486 9 1 0 1.267190 -0.039273 -1.520002 10 1 0 1.401512 1.208282 1.272860 11 1 0 1.477939 2.080497 -0.330714 12 1 0 -1.289844 1.324272 1.257949 13 1 0 -1.553492 -2.072328 -0.324132 14 1 0 -1.471262 -1.210224 1.264708 15 1 0 1.356965 -1.328621 1.251277 16 1 0 1.342697 -2.178920 -0.346961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486508 3.2622053 2.1759539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6928981814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.000079 0.000058 -0.017036 Ang= -1.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. 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) = -231.580382643 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008695505 0.007409273 0.012501740 2 6 -0.006416951 -0.006008556 -0.014133851 3 6 0.006308226 0.000597426 0.007211082 4 6 -0.005858346 -0.000789045 -0.005084862 5 6 0.014802164 -0.000901174 0.006400027 6 6 -0.014963522 0.002706473 -0.009781261 7 1 0.001469484 0.001240985 0.000504366 8 1 -0.002420275 -0.001160242 -0.003574087 9 1 0.003716514 0.000673737 0.002258433 10 1 -0.001348874 -0.000341397 0.000442889 11 1 -0.001436677 0.000528876 -0.001896020 12 1 -0.000289908 -0.000076690 0.001405457 13 1 0.003209009 0.000351029 0.005545647 14 1 0.002886146 -0.000325021 0.003579369 15 1 -0.003574327 -0.001888666 -0.002834333 16 1 -0.004778169 -0.002017007 -0.002544596 ------------------------------------------------------------------- Cartesian Forces: Max 0.014963522 RMS 0.005549374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010194606 RMS 0.003279745 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 --- -0.09976 0.00572 0.00821 0.01709 0.01867 Eigenvalues --- 0.02201 0.03491 0.04754 0.05444 0.05575 Eigenvalues --- 0.05690 0.06052 0.06330 0.06756 0.07469 Eigenvalues --- 0.07705 0.07765 0.07892 0.07924 0.08420 Eigenvalues --- 0.08557 0.09360 0.12766 0.13318 0.15694 Eigenvalues --- 0.15774 0.18000 0.24731 0.34432 0.34447 Eigenvalues --- 0.34447 0.34449 0.34452 0.34453 0.34453 Eigenvalues --- 0.34462 0.34618 0.35211 0.38319 0.38633 Eigenvalues --- 0.40301 0.447561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R1 1 0.60358 -0.59279 -0.14285 0.14280 0.14198 R5 D35 D3 D4 D36 1 -0.13540 -0.13317 0.13201 0.12556 -0.12409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04208 0.14198 -0.00167 -0.09976 2 R2 -0.60625 -0.59279 -0.00218 0.00572 3 R3 0.00379 -0.00164 -0.02504 0.00821 4 R4 0.00284 -0.00218 -0.00007 0.01709 5 R5 -0.04678 -0.13540 -0.00003 0.01867 6 R6 0.00000 0.00854 -0.00261 0.02201 7 R7 0.60627 0.60358 0.00001 0.03491 8 R8 -0.00378 -0.00271 -0.00053 0.04754 9 R9 -0.00284 -0.00075 -0.00634 0.05444 10 R10 -0.04212 -0.14285 -0.00773 0.05575 11 R11 -0.00284 -0.00085 0.00398 0.05690 12 R12 -0.00378 -0.00349 -0.00054 0.06052 13 R13 0.04676 0.14280 0.00032 0.06330 14 R14 0.00000 0.00775 0.00136 0.06756 15 R15 0.00284 -0.00223 -0.00016 0.07469 16 R16 0.00379 -0.00199 0.00001 0.07705 17 A1 0.12385 0.10637 0.00243 0.07765 18 A2 -0.01796 -0.01840 -0.00014 0.07892 19 A3 -0.00895 -0.01337 -0.00091 0.07924 20 A4 0.01615 -0.00391 0.00019 0.08420 21 A5 -0.00658 0.00962 -0.00011 0.08557 22 A6 -0.01548 -0.00386 -0.00009 0.09360 23 A7 -0.00447 -0.02698 0.00634 0.12766 24 A8 -0.00608 0.01161 -0.00042 0.13318 25 A9 0.01033 0.01610 0.00027 0.15694 26 A10 -0.10786 -0.11427 0.00045 0.15774 27 A11 0.02011 0.02281 -0.00150 0.18000 28 A12 0.01445 0.02129 0.00132 0.24731 29 A13 -0.00868 -0.00010 -0.00246 0.34432 30 A14 -0.00869 0.00359 -0.00001 0.34447 31 A15 0.01801 0.00309 -0.00003 0.34447 32 A16 -0.12401 -0.11793 -0.00041 0.34449 33 A17 0.00620 0.00976 0.00004 0.34452 34 A18 -0.01625 -0.00841 -0.00006 0.34453 35 A19 0.01499 0.01853 0.00002 0.34453 36 A20 0.02470 0.02824 -0.00155 0.34462 37 A21 0.01829 0.00404 -0.00003 0.34618 38 A22 0.00440 -0.01675 -0.00149 0.35211 39 A23 0.00609 0.00425 0.00062 0.38319 40 A24 -0.01027 0.01072 0.00297 0.38633 41 A25 0.10809 0.11074 0.00029 0.40301 42 A26 0.00845 0.01330 -0.01075 0.44756 43 A27 0.00854 -0.01962 0.000001000.00000 44 A28 -0.00949 -0.01916 0.000001000.00000 45 A29 -0.01466 -0.01108 0.000001000.00000 46 A30 -0.01533 -0.00301 0.000001000.00000 47 D1 0.05399 0.07410 0.000001000.00000 48 D2 0.05417 0.06764 0.000001000.00000 49 D3 0.14641 0.13201 0.000001000.00000 50 D4 0.14659 0.12556 0.000001000.00000 51 D5 -0.01096 0.00139 0.000001000.00000 52 D6 -0.01078 -0.00507 0.000001000.00000 53 D7 -0.00379 -0.00731 0.000001000.00000 54 D8 -0.01035 -0.00501 0.000001000.00000 55 D9 0.00219 -0.00109 0.000001000.00000 56 D10 -0.00951 -0.00649 0.000001000.00000 57 D11 -0.01607 -0.00420 0.000001000.00000 58 D12 -0.00353 -0.00028 0.000001000.00000 59 D13 0.00479 -0.00359 0.000001000.00000 60 D14 -0.00177 -0.00130 0.000001000.00000 61 D15 0.01078 0.00263 0.000001000.00000 62 D16 0.06871 0.04410 0.000001000.00000 63 D17 0.14282 0.11160 0.000001000.00000 64 D18 -0.00369 -0.01681 0.000001000.00000 65 D19 0.06680 0.05008 0.000001000.00000 66 D20 0.14092 0.11759 0.000001000.00000 67 D21 -0.00559 -0.01082 0.000001000.00000 68 D22 0.00374 0.00425 0.000001000.00000 69 D23 -0.00568 0.00029 0.000001000.00000 70 D24 0.01100 0.00498 0.000001000.00000 71 D25 -0.00332 -0.00021 0.000001000.00000 72 D26 -0.01274 -0.00417 0.000001000.00000 73 D27 0.00394 0.00053 0.000001000.00000 74 D28 0.01085 0.00403 0.000001000.00000 75 D29 0.00143 0.00007 0.000001000.00000 76 D30 0.01812 0.00477 0.000001000.00000 77 D31 -0.05399 -0.05503 0.000001000.00000 78 D32 -0.05415 -0.04595 0.000001000.00000 79 D33 0.01055 0.00105 0.000001000.00000 80 D34 0.01039 0.01013 0.000001000.00000 81 D35 -0.14597 -0.13317 0.000001000.00000 82 D36 -0.14613 -0.12409 0.000001000.00000 83 D37 -0.06858 -0.06475 0.000001000.00000 84 D38 0.00402 0.01378 0.000001000.00000 85 D39 -0.14322 -0.10844 0.000001000.00000 86 D40 -0.06667 -0.07450 0.000001000.00000 87 D41 0.00593 0.00403 0.000001000.00000 88 D42 -0.14131 -0.11820 0.000001000.00000 RFO step: Lambda0=2.792406256D-05 Lambda=-2.27350913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.05640110 RMS(Int)= 0.00134132 Iteration 2 RMS(Cart)= 0.00186674 RMS(Int)= 0.00033289 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00033288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59966 -0.00602 0.00000 -0.00145 -0.00151 2.59815 R2 4.71029 -0.00856 0.00000 -0.18650 -0.18648 4.52381 R3 2.02834 -0.00131 0.00000 -0.00111 -0.00111 2.02723 R4 2.03158 -0.00123 0.00000 -0.00138 -0.00138 2.03020 R5 2.59598 -0.00354 0.00000 -0.00410 -0.00406 2.59192 R6 2.03522 -0.00121 0.00000 -0.00067 -0.00067 2.03455 R7 4.76302 -0.01019 0.00000 -0.18233 -0.18235 4.58066 R8 2.02977 -0.00119 0.00000 -0.00194 -0.00194 2.02783 R9 2.03324 -0.00115 0.00000 -0.00200 -0.00200 2.03123 R10 2.59430 -0.00240 0.00000 -0.00290 -0.00294 2.59136 R11 2.03315 -0.00109 0.00000 -0.00213 -0.00213 2.03101 R12 2.02966 -0.00115 0.00000 -0.00177 -0.00177 2.02789 R13 2.60140 -0.00669 0.00000 -0.00240 -0.00234 2.59906 R14 2.03522 -0.00119 0.00000 -0.00066 -0.00066 2.03456 R15 2.03179 -0.00127 0.00000 -0.00134 -0.00134 2.03045 R16 2.02837 -0.00130 0.00000 -0.00128 -0.00128 2.02709 A1 1.64145 0.00254 0.00000 0.03749 0.03745 1.67890 A2 2.10893 -0.00036 0.00000 -0.00140 -0.00200 2.10693 A3 2.09705 0.00035 0.00000 -0.00057 -0.00019 2.09686 A4 1.68124 0.00189 0.00000 0.01632 0.01616 1.69741 A5 1.66303 -0.00497 0.00000 -0.04151 -0.04143 1.62160 A6 2.03454 0.00014 0.00000 -0.00231 -0.00221 2.03233 A7 2.16493 0.00002 0.00000 -0.00843 -0.00868 2.15625 A8 2.05143 -0.00040 0.00000 0.00013 -0.00015 2.05128 A9 2.05041 -0.00022 0.00000 0.00122 0.00096 2.05137 A10 1.60757 0.00515 0.00000 0.05192 0.05211 1.65969 A11 2.11111 -0.00050 0.00000 -0.00164 -0.00162 2.10949 A12 2.09611 -0.00034 0.00000 -0.00080 0.00012 2.09623 A13 1.75635 -0.00197 0.00000 -0.01942 -0.01965 1.73671 A14 1.71578 -0.00723 0.00000 -0.06373 -0.06392 1.65186 A15 2.00056 0.00233 0.00000 0.01381 0.01256 2.01312 A16 1.63439 0.00267 0.00000 0.03671 0.03670 1.67109 A17 1.71516 -0.00708 0.00000 -0.06458 -0.06454 1.65062 A18 1.73878 -0.00029 0.00000 -0.00683 -0.00701 1.73177 A19 2.09319 0.00048 0.00000 0.00226 0.00271 2.09590 A20 2.10832 -0.00043 0.00000 -0.00117 -0.00126 2.10706 A21 2.00223 0.00182 0.00000 0.01233 0.01150 2.01373 A22 2.16370 -0.00001 0.00000 -0.00864 -0.00887 2.15483 A23 2.05237 -0.00014 0.00000 0.00042 0.00014 2.05250 A24 2.05005 -0.00044 0.00000 0.00112 0.00087 2.05093 A25 1.62061 0.00481 0.00000 0.05257 0.05274 1.67335 A26 1.66605 -0.00530 0.00000 -0.04374 -0.04385 1.62219 A27 1.69904 0.00025 0.00000 0.00288 0.00269 1.70172 A28 2.09606 -0.00014 0.00000 -0.00200 -0.00134 2.09472 A29 2.11134 -0.00029 0.00000 -0.00122 -0.00183 2.10951 A30 2.03334 0.00043 0.00000 -0.00102 -0.00121 2.03212 D1 1.47253 -0.00766 0.00000 -0.08659 -0.08649 1.38605 D2 -1.47005 -0.00411 0.00000 -0.04437 -0.04431 -1.51436 D3 -3.06808 -0.00393 0.00000 -0.04445 -0.04440 -3.11249 D4 0.27252 -0.00038 0.00000 -0.00222 -0.00222 0.27030 D5 -0.24670 -0.00343 0.00000 -0.06046 -0.06043 -0.30713 D6 3.09390 0.00012 0.00000 -0.01823 -0.01826 3.07565 D7 0.01008 -0.00025 0.00000 -0.00196 -0.00193 0.00815 D8 -2.09487 -0.00018 0.00000 -0.00232 -0.00166 -2.09653 D9 2.13469 0.00037 0.00000 0.00678 0.00728 2.14197 D10 -2.11322 -0.00061 0.00000 -0.00953 -0.01012 -2.12334 D11 2.06502 -0.00054 0.00000 -0.00989 -0.00986 2.05516 D12 0.01139 0.00001 0.00000 -0.00079 -0.00091 0.01048 D13 2.11867 -0.00020 0.00000 -0.00263 -0.00309 2.11559 D14 0.01372 -0.00013 0.00000 -0.00299 -0.00282 0.01090 D15 -2.03990 0.00042 0.00000 0.00611 0.00612 -2.03378 D16 -1.46580 0.00679 0.00000 0.08116 0.08120 -1.38460 D17 3.00695 0.00599 0.00000 0.07187 0.07185 3.07880 D18 0.29457 0.00139 0.00000 0.03779 0.03780 0.33237 D19 1.47689 0.00323 0.00000 0.03885 0.03890 1.51580 D20 -0.33355 0.00242 0.00000 0.02955 0.02956 -0.30399 D21 -3.04593 -0.00217 0.00000 -0.00452 -0.00449 -3.05042 D22 0.00944 -0.00026 0.00000 -0.00181 -0.00180 0.00765 D23 2.12064 -0.00036 0.00000 -0.00230 -0.00294 2.11770 D24 -2.12134 -0.00041 0.00000 -0.00818 -0.00818 -2.12952 D25 2.13961 0.00017 0.00000 0.00607 0.00588 2.14549 D26 -2.03237 0.00007 0.00000 0.00558 0.00473 -2.02764 D27 0.00883 0.00002 0.00000 -0.00030 -0.00051 0.00833 D28 -2.09947 0.00003 0.00000 -0.00268 -0.00175 -2.10122 D29 0.01173 -0.00007 0.00000 -0.00317 -0.00290 0.00883 D30 2.05294 -0.00011 0.00000 -0.00905 -0.00813 2.04480 D31 1.46211 -0.00747 0.00000 -0.08652 -0.08638 1.37573 D32 -1.47661 -0.00398 0.00000 -0.04500 -0.04491 -1.52152 D33 -0.31311 -0.00088 0.00000 -0.03355 -0.03346 -0.34657 D34 3.03136 0.00261 0.00000 0.00798 0.00802 3.03937 D35 -3.01512 -0.00623 0.00000 -0.07178 -0.07175 -3.08687 D36 0.32935 -0.00274 0.00000 -0.03026 -0.03028 0.29907 D37 -1.46599 0.00685 0.00000 0.08031 0.08038 -1.38561 D38 0.24422 0.00352 0.00000 0.06030 0.06036 0.30458 D39 3.06617 0.00362 0.00000 0.04456 0.04453 3.11069 D40 1.47298 0.00339 0.00000 0.03877 0.03886 1.51184 D41 -3.10000 0.00006 0.00000 0.01875 0.01884 -3.08116 D42 -0.27805 0.00016 0.00000 0.00302 0.00301 -0.27504 Item Value Threshold Converged? Maximum Force 0.010195 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.164122 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-9.888455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.820325 -1.748446 -0.689085 2 6 0 -5.461440 -0.535887 -0.594354 3 6 0 -5.020606 0.605046 -1.214980 4 6 0 -3.306910 1.095206 0.427787 5 6 0 -3.557261 0.002505 1.217570 6 6 0 -3.115126 -1.265448 0.920188 7 1 0 -5.219980 -2.618850 -0.205873 8 1 0 -6.212747 -0.428534 0.169295 9 1 0 -4.311363 0.100208 1.979766 10 1 0 -2.324332 -1.405349 0.206360 11 1 0 -3.311184 -2.086107 1.582562 12 1 0 -4.107279 -1.921809 -1.473756 13 1 0 -5.585540 1.515653 -1.158855 14 1 0 -4.334373 0.539430 -2.039694 15 1 0 -2.499672 1.073782 -0.281457 16 1 0 -3.630362 2.073674 0.727041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374882 0.000000 3 C 2.419835 1.371583 0.000000 4 C 3.409426 2.889158 2.423982 0.000000 5 C 2.880363 2.683063 2.902022 1.371287 0.000000 6 C 2.393899 2.886396 3.418851 2.419076 1.375363 7 H 1.072763 2.132593 3.384014 4.225585 3.415015 8 H 2.101861 1.076636 2.098977 3.291274 2.887261 9 H 3.286233 2.890222 3.311237 2.099425 1.076642 10 H 2.673859 3.352395 3.651272 2.695787 2.127138 11 H 2.748072 3.430123 4.241541 3.384416 2.134496 12 H 1.074336 2.127881 2.699282 3.654974 3.353914 13 H 3.385348 2.131403 1.073083 2.808267 3.471445 14 H 2.700864 2.124992 1.074883 2.730023 3.391453 15 H 3.676488 3.385411 2.728789 1.074765 2.124432 16 H 4.246178 3.450904 2.803764 1.073114 2.129719 6 7 8 9 10 6 C 0.000000 7 H 2.744106 0.000000 8 H 3.295378 2.433889 0.000000 9 H 2.102071 3.604979 2.678177 0.000000 10 H 1.074467 3.166592 4.009403 3.059406 0.000000 11 H 1.072687 2.669423 3.628214 2.436822 1.825168 12 H 2.673228 1.825239 3.059817 4.007120 2.503682 13 H 4.261442 4.258629 2.436644 3.671234 4.586016 14 H 3.674921 3.757915 3.056938 4.043451 3.587086 15 H 2.700876 4.587082 4.030764 3.056665 2.532746 16 H 3.384156 5.041527 3.638796 2.434677 3.752390 11 12 13 14 15 11 H 0.000000 12 H 3.162569 0.000000 13 H 5.065643 3.755071 0.000000 14 H 4.589236 2.535656 1.815023 0.000000 15 H 3.757395 3.602714 3.238466 2.596740 0.000000 16 H 4.258822 4.586376 2.773214 3.241043 1.815300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177741 1.226311 0.188766 2 6 0 -1.340038 0.015811 -0.442621 3 6 0 -1.232319 -1.192895 0.196648 4 6 0 1.191431 -1.225466 0.188354 5 6 0 1.342825 -0.016956 -0.441734 6 6 0 1.215911 1.193463 0.198893 7 1 0 -1.298312 2.145991 -0.350189 8 1 0 -1.335691 0.011573 -1.519240 9 1 0 1.342381 -0.012244 -1.518366 10 1 0 1.267250 1.242193 1.271026 11 1 0 1.370839 2.114373 -0.328915 12 1 0 -1.235983 1.288226 1.259733 13 1 0 -1.423678 -2.110720 -0.325354 14 1 0 -1.316419 -1.246144 1.266912 15 1 0 1.279925 -1.290485 1.257495 16 1 0 1.349276 -2.144372 -0.342937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4720177 3.4033111 2.2416000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6091456754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.000013 0.000037 -0.013740 Ang= 1.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724173. 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) = -231.590029099 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009925332 0.005001318 0.012925358 2 6 -0.006007796 -0.003870730 -0.011861476 3 6 0.006919765 0.002262362 0.007876780 4 6 -0.007716418 -0.000997192 -0.006198380 5 6 0.012126953 0.000650297 0.005547544 6 6 -0.013991335 -0.000991339 -0.009874408 7 1 0.000604558 0.000420366 -0.000159847 8 1 -0.002133038 -0.000964004 -0.002965001 9 1 0.003101141 0.000579831 0.001990338 10 1 -0.000091493 -0.000231107 0.001069171 11 1 -0.000227585 0.000296078 -0.000691089 12 1 -0.000916286 -0.000353006 0.000207360 13 1 0.001670994 0.000254334 0.003013861 14 1 0.001258586 -0.000108247 0.001848381 15 1 -0.001900028 -0.000970468 -0.001305759 16 1 -0.002623349 -0.000978492 -0.001422831 ------------------------------------------------------------------- Cartesian Forces: Max 0.013991335 RMS 0.005069361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008121128 RMS 0.002418365 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 --- -0.09963 0.00574 0.01007 0.01642 0.01875 Eigenvalues --- 0.02221 0.03604 0.04933 0.05360 0.05688 Eigenvalues --- 0.05830 0.06114 0.06324 0.06607 0.07243 Eigenvalues --- 0.07812 0.07828 0.07968 0.07998 0.08552 Eigenvalues --- 0.08742 0.09055 0.12906 0.13905 0.15551 Eigenvalues --- 0.15645 0.18329 0.24742 0.34434 0.34447 Eigenvalues --- 0.34447 0.34449 0.34452 0.34453 0.34453 Eigenvalues --- 0.34462 0.34618 0.35219 0.38237 0.38654 Eigenvalues --- 0.40237 0.448631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R10 R1 1 0.60016 -0.59963 -0.14254 0.14225 -0.14145 R5 D35 D3 D4 D36 1 0.13518 0.13360 -0.12958 -0.12428 0.12426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04191 -0.14145 0.00012 -0.09963 2 R2 -0.60525 0.60016 -0.00070 0.00574 3 R3 0.00388 0.00165 -0.02016 0.01007 4 R4 0.00293 0.00220 -0.00015 0.01642 5 R5 -0.04664 0.13518 0.00002 0.01875 6 R6 0.00007 -0.00851 0.00168 0.02221 7 R7 0.60787 -0.59963 0.00001 0.03604 8 R8 -0.00369 0.00273 -0.00026 0.04933 9 R9 -0.00276 0.00078 -0.00171 0.05360 10 R10 -0.04152 0.14225 -0.00077 0.05688 11 R11 -0.00276 0.00089 0.00718 0.05830 12 R12 -0.00369 0.00352 -0.00031 0.06114 13 R13 0.04708 -0.14254 -0.00051 0.06324 14 R14 0.00007 -0.00772 0.00130 0.06607 15 R15 0.00293 0.00225 -0.00009 0.07243 16 R16 0.00388 0.00200 0.00040 0.07812 17 A1 0.12286 -0.10659 0.00050 0.07828 18 A2 -0.02129 0.02035 -0.00034 0.07968 19 A3 -0.00782 0.01266 -0.00046 0.07998 20 A4 0.01682 0.00294 -0.00006 0.08552 21 A5 -0.00575 -0.00847 -0.00013 0.08742 22 A6 -0.01564 0.00441 -0.00006 0.09055 23 A7 -0.00518 0.02792 0.00467 0.12906 24 A8 -0.00543 -0.01214 -0.00022 0.13905 25 A9 0.01041 -0.01633 0.00023 0.15551 26 A10 -0.10883 0.11058 0.00060 0.15645 27 A11 0.02019 -0.02176 -0.00006 0.18329 28 A12 0.01154 -0.01918 0.00105 0.24742 29 A13 -0.00821 0.00188 -0.00117 0.34434 30 A14 -0.00770 -0.00156 0.00000 0.34447 31 A15 0.01686 -0.00262 -0.00002 0.34447 32 A16 -0.12379 0.11367 -0.00026 0.34449 33 A17 0.00697 -0.00771 0.00014 0.34452 34 A18 -0.01632 0.01005 -0.00002 0.34453 35 A19 0.01083 -0.01542 0.00002 0.34453 36 A20 0.02496 -0.02748 -0.00085 0.34462 37 A21 0.01710 -0.00329 -0.00001 0.34618 38 A22 0.00528 0.01712 -0.00125 0.35219 39 A23 0.00547 -0.00409 0.00009 0.38237 40 A24 -0.01032 -0.01075 0.00134 0.38654 41 A25 0.10755 -0.11214 0.00027 0.40237 42 A26 0.00901 -0.01204 -0.00424 0.44863 43 A27 0.00905 0.01941 0.000001000.00000 44 A28 -0.00899 0.01910 0.000001000.00000 45 A29 -0.01737 0.01233 0.000001000.00000 46 A30 -0.01539 0.00368 0.000001000.00000 47 D1 0.05491 -0.07063 0.000001000.00000 48 D2 0.05445 -0.06533 0.000001000.00000 49 D3 0.14737 -0.12958 0.000001000.00000 50 D4 0.14691 -0.12428 0.000001000.00000 51 D5 -0.01046 0.00076 0.000001000.00000 52 D6 -0.01093 0.00607 0.000001000.00000 53 D7 -0.00314 0.00735 0.000001000.00000 54 D8 -0.00836 0.00334 0.000001000.00000 55 D9 0.00457 -0.00073 0.000001000.00000 56 D10 -0.01157 0.00907 0.000001000.00000 57 D11 -0.01679 0.00506 0.000001000.00000 58 D12 -0.00385 0.00099 0.000001000.00000 59 D13 0.00323 0.00567 0.000001000.00000 60 D14 -0.00199 0.00166 0.000001000.00000 61 D15 0.01094 -0.00241 0.000001000.00000 62 D16 0.06747 -0.04547 0.000001000.00000 63 D17 0.14189 -0.11309 0.000001000.00000 64 D18 -0.00472 0.01560 0.000001000.00000 65 D19 0.06590 -0.05024 0.000001000.00000 66 D20 0.14032 -0.11786 0.000001000.00000 67 D21 -0.00629 0.01084 0.000001000.00000 68 D22 0.00317 -0.00416 0.000001000.00000 69 D23 -0.00367 -0.00367 0.000001000.00000 70 D24 0.01265 -0.00704 0.000001000.00000 71 D25 -0.00544 0.00193 0.000001000.00000 72 D26 -0.01227 0.00242 0.000001000.00000 73 D27 0.00405 -0.00095 0.000001000.00000 74 D28 0.00871 -0.00080 0.000001000.00000 75 D29 0.00188 -0.00031 0.000001000.00000 76 D30 0.01820 -0.00367 0.000001000.00000 77 D31 -0.05259 0.05601 0.000001000.00000 78 D32 -0.05323 0.04667 0.000001000.00000 79 D33 0.01164 -0.00040 0.000001000.00000 80 D34 0.01100 -0.00974 0.000001000.00000 81 D35 -0.14477 0.13360 0.000001000.00000 82 D36 -0.14541 0.12426 0.000001000.00000 83 D37 -0.06940 0.06206 0.000001000.00000 84 D38 0.00347 -0.01534 0.000001000.00000 85 D39 -0.14430 0.10722 0.000001000.00000 86 D40 -0.06672 0.07225 0.000001000.00000 87 D41 0.00616 -0.00515 0.000001000.00000 88 D42 -0.14161 0.11741 0.000001000.00000 RFO step: Lambda0=1.485098650D-07 Lambda=-1.64208329D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.05320140 RMS(Int)= 0.00136029 Iteration 2 RMS(Cart)= 0.00191520 RMS(Int)= 0.00030904 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00030903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59815 -0.00194 0.00000 0.00381 0.00379 2.60194 R2 4.52381 -0.00779 0.00000 -0.18455 -0.18454 4.33927 R3 2.02723 -0.00064 0.00000 -0.00012 -0.00012 2.02711 R4 2.03020 -0.00070 0.00000 -0.00081 -0.00081 2.02939 R5 2.59192 -0.00107 0.00000 0.00224 0.00227 2.59419 R6 2.03455 -0.00071 0.00000 -0.00024 -0.00024 2.03431 R7 4.58066 -0.00812 0.00000 -0.19140 -0.19141 4.38926 R8 2.02783 -0.00051 0.00000 -0.00063 -0.00063 2.02721 R9 2.03123 -0.00061 0.00000 -0.00123 -0.00123 2.03000 R10 2.59136 -0.00051 0.00000 0.00286 0.00283 2.59419 R11 2.03101 -0.00055 0.00000 -0.00126 -0.00126 2.02975 R12 2.02789 -0.00050 0.00000 -0.00053 -0.00053 2.02736 R13 2.59906 -0.00228 0.00000 0.00294 0.00297 2.60203 R14 2.03456 -0.00071 0.00000 -0.00027 -0.00027 2.03429 R15 2.03045 -0.00075 0.00000 -0.00086 -0.00086 2.02959 R16 2.02709 -0.00061 0.00000 -0.00018 -0.00018 2.02691 A1 1.67890 0.00267 0.00000 0.04204 0.04192 1.72082 A2 2.10693 -0.00030 0.00000 -0.00145 -0.00247 2.10446 A3 2.09686 0.00000 0.00000 -0.00404 -0.00376 2.09310 A4 1.69741 0.00161 0.00000 0.02290 0.02268 1.72009 A5 1.62160 -0.00348 0.00000 -0.03422 -0.03406 1.58754 A6 2.03233 -0.00001 0.00000 -0.00515 -0.00503 2.02730 A7 2.15625 -0.00040 0.00000 -0.01053 -0.01081 2.14544 A8 2.05128 -0.00018 0.00000 0.00006 -0.00021 2.05107 A9 2.05137 0.00002 0.00000 0.00177 0.00151 2.05288 A10 1.65969 0.00354 0.00000 0.05149 0.05149 1.71118 A11 2.10949 -0.00033 0.00000 -0.00109 -0.00143 2.10806 A12 2.09623 -0.00011 0.00000 -0.00274 -0.00190 2.09433 A13 1.73671 -0.00043 0.00000 -0.00361 -0.00383 1.73288 A14 1.65186 -0.00507 0.00000 -0.05566 -0.05564 1.59622 A15 2.01312 0.00110 0.00000 0.00557 0.00508 2.01820 A16 1.67109 0.00260 0.00000 0.04303 0.04291 1.71399 A17 1.65062 -0.00504 0.00000 -0.05624 -0.05612 1.59450 A18 1.73177 0.00018 0.00000 0.00466 0.00445 1.73622 A19 2.09590 0.00012 0.00000 -0.00171 -0.00106 2.09485 A20 2.10706 -0.00025 0.00000 -0.00088 -0.00128 2.10577 A21 2.01373 0.00093 0.00000 0.00481 0.00456 2.01829 A22 2.15483 -0.00039 0.00000 -0.01067 -0.01089 2.14394 A23 2.05250 0.00000 0.00000 0.00090 0.00062 2.05312 A24 2.05093 -0.00017 0.00000 0.00128 0.00102 2.05195 A25 1.67335 0.00344 0.00000 0.04960 0.04956 1.72291 A26 1.62219 -0.00358 0.00000 -0.03569 -0.03563 1.58657 A27 1.70172 0.00105 0.00000 0.01527 0.01506 1.71678 A28 2.09472 -0.00011 0.00000 -0.00403 -0.00361 2.09111 A29 2.10951 -0.00031 0.00000 -0.00155 -0.00258 2.10694 A30 2.03212 0.00006 0.00000 -0.00464 -0.00462 2.02751 D1 1.38605 -0.00593 0.00000 -0.08893 -0.08887 1.29718 D2 -1.51436 -0.00317 0.00000 -0.04677 -0.04676 -1.56112 D3 -3.11249 -0.00240 0.00000 -0.03553 -0.03552 3.13518 D4 0.27030 0.00035 0.00000 0.00663 0.00659 0.27688 D5 -0.30713 -0.00345 0.00000 -0.07331 -0.07324 -0.38037 D6 3.07565 -0.00070 0.00000 -0.03114 -0.03113 3.04452 D7 0.00815 -0.00009 0.00000 -0.00126 -0.00121 0.00694 D8 -2.09653 0.00014 0.00000 0.00219 0.00278 -2.09375 D9 2.14197 0.00056 0.00000 0.01122 0.01201 2.15398 D10 -2.12334 -0.00070 0.00000 -0.01372 -0.01452 -2.13786 D11 2.05516 -0.00047 0.00000 -0.01027 -0.01052 2.04464 D12 0.01048 -0.00005 0.00000 -0.00124 -0.00129 0.00919 D13 2.11559 -0.00030 0.00000 -0.00551 -0.00598 2.10960 D14 0.01090 -0.00007 0.00000 -0.00205 -0.00199 0.00892 D15 -2.03378 0.00035 0.00000 0.00697 0.00724 -2.02653 D16 -1.38460 0.00569 0.00000 0.08564 0.08566 -1.29893 D17 3.07880 0.00403 0.00000 0.05728 0.05723 3.13603 D18 0.33237 0.00186 0.00000 0.05093 0.05094 0.38331 D19 1.51580 0.00291 0.00000 0.04325 0.04329 1.55909 D20 -0.30399 0.00124 0.00000 0.01489 0.01486 -0.28913 D21 -3.05042 -0.00092 0.00000 0.00854 0.00857 -3.04186 D22 0.00765 -0.00007 0.00000 -0.00123 -0.00122 0.00643 D23 2.11770 -0.00038 0.00000 -0.00565 -0.00631 2.11139 D24 -2.12952 -0.00052 0.00000 -0.01239 -0.01279 -2.14230 D25 2.14549 0.00040 0.00000 0.01002 0.01031 2.15581 D26 -2.02764 0.00009 0.00000 0.00559 0.00523 -2.02241 D27 0.00833 -0.00005 0.00000 -0.00114 -0.00125 0.00708 D28 -2.10122 0.00030 0.00000 0.00242 0.00321 -2.09801 D29 0.00883 -0.00001 0.00000 -0.00201 -0.00188 0.00696 D30 2.04480 -0.00015 0.00000 -0.00875 -0.00836 2.03645 D31 1.37573 -0.00584 0.00000 -0.08683 -0.08676 1.28897 D32 -1.52152 -0.00315 0.00000 -0.04618 -0.04614 -1.56765 D33 -0.34657 -0.00152 0.00000 -0.04652 -0.04648 -0.39305 D34 3.03937 0.00117 0.00000 -0.00586 -0.00586 3.03351 D35 -3.08687 -0.00403 0.00000 -0.05401 -0.05396 -3.14083 D36 0.29907 -0.00134 0.00000 -0.01336 -0.01334 0.28573 D37 -1.38561 0.00562 0.00000 0.08510 0.08515 -1.30045 D38 0.30458 0.00347 0.00000 0.07219 0.07219 0.37677 D39 3.11069 0.00226 0.00000 0.03584 0.03586 -3.13663 D40 1.51184 0.00295 0.00000 0.04444 0.04451 1.55635 D41 -3.08116 0.00080 0.00000 0.03153 0.03155 -3.04961 D42 -0.27504 -0.00041 0.00000 -0.00482 -0.00478 -0.27983 Item Value Threshold Converged? Maximum Force 0.008121 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.148582 0.001800 NO RMS Displacement 0.053188 0.001200 NO Predicted change in Energy=-7.523673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.789747 -1.739221 -0.654650 2 6 0 -5.467952 -0.541913 -0.606570 3 6 0 -4.986565 0.611626 -1.174154 4 6 0 -3.343626 1.086140 0.397629 5 6 0 -3.544669 0.007662 1.222861 6 6 0 -3.155982 -1.270465 0.889311 7 1 0 -5.198593 -2.616872 -0.192853 8 1 0 -6.264630 -0.450048 0.111582 9 1 0 -4.250582 0.119630 2.027845 10 1 0 -2.390990 -1.420241 0.150489 11 1 0 -3.334111 -2.089537 1.558526 12 1 0 -4.049270 -1.905374 -1.414495 13 1 0 -5.546494 1.525076 -1.120458 14 1 0 -4.257190 0.559192 -1.961067 15 1 0 -2.577880 1.051795 -0.354793 16 1 0 -3.660220 2.067624 0.693313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376888 0.000000 3 C 2.415595 1.372785 0.000000 4 C 3.343833 2.858624 2.322695 0.000000 5 C 2.850766 2.710695 2.861733 1.372786 0.000000 6 C 2.296244 2.848448 3.339339 2.414653 1.376932 7 H 1.072699 2.132878 3.380992 4.183523 3.409969 8 H 2.103415 1.076512 2.100886 3.312696 2.973655 9 H 3.307840 2.976538 3.322127 2.101028 1.076499 10 H 2.550301 3.288205 3.552488 2.692682 2.125997 11 H 2.672030 3.411167 4.182634 3.381227 2.134303 12 H 1.073908 2.127070 2.696585 3.568036 3.296964 13 H 3.383087 2.131360 1.072751 2.711066 3.435257 14 H 2.696858 2.124392 1.074230 2.583741 3.308968 15 H 3.573799 3.309957 2.582027 1.074097 2.124591 16 H 4.193436 3.430347 2.714140 1.072834 2.130074 6 7 8 9 10 6 C 0.000000 7 H 2.675098 0.000000 8 H 3.307814 2.433976 0.000000 9 H 2.103990 3.649475 2.837778 0.000000 10 H 1.074013 3.071229 3.993478 3.058390 0.000000 11 H 1.072593 2.611840 3.656434 2.437335 1.822087 12 H 2.551195 1.821973 3.058546 3.998859 2.331185 13 H 4.191512 4.258782 2.436136 3.683270 4.499711 14 H 3.561595 3.755024 3.056838 4.013064 3.443766 15 H 2.697201 4.511483 4.008137 3.056768 2.530059 16 H 3.381643 5.009629 3.668792 2.433965 3.751107 11 12 13 14 15 11 H 0.000000 12 H 3.063368 0.000000 13 H 5.013684 3.754481 0.000000 14 H 4.500597 2.532993 1.817103 0.000000 15 H 3.755082 3.468833 3.102081 2.375470 0.000000 16 H 4.258747 4.514302 2.672481 3.110864 1.817111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155285 1.203372 0.186051 2 6 0 -1.354206 -0.008311 -0.436904 3 6 0 -1.155201 -1.212216 0.192023 4 6 0 1.167463 -1.202050 0.185916 5 6 0 1.356445 0.007088 -0.436025 6 6 0 1.140928 1.212444 0.193745 7 1 0 -1.316693 2.122190 -0.343482 8 1 0 -1.415798 -0.010837 -1.511649 9 1 0 1.421895 0.011073 -1.510525 10 1 0 1.154068 1.264294 1.266426 11 1 0 1.295045 2.137693 -0.326466 12 1 0 -1.177101 1.264639 1.257988 13 1 0 -1.325629 -2.136543 -0.325055 14 1 0 -1.179440 -1.268344 1.264512 15 1 0 1.196018 -1.265402 1.257763 16 1 0 1.346772 -2.120724 -0.338354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4928802 3.5458690 2.3024508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3822426571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000028 -0.000011 -0.009827 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. 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) = -231.597132072 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008786324 0.004242867 0.011494299 2 6 -0.004304488 -0.002201600 -0.010067583 3 6 0.005637679 0.001586572 0.007769051 4 6 -0.007685201 -0.002047973 -0.004897417 5 6 0.010049495 0.001583946 0.003638605 6 6 -0.012186897 -0.001881684 -0.008527243 7 1 0.000071475 0.000044373 -0.000521208 8 1 -0.001610584 -0.000664441 -0.002476673 9 1 0.002557227 0.000471003 0.001484995 10 1 0.001174163 0.000037148 0.001911492 11 1 0.000491142 0.000246294 0.000030989 12 1 -0.001771628 -0.000673685 -0.000954687 13 1 0.000521529 0.000033039 0.001195934 14 1 -0.000544855 -0.000236322 0.000075482 15 1 -0.000084317 -0.000146214 0.000426428 16 1 -0.001101065 -0.000393324 -0.000582465 ------------------------------------------------------------------- Cartesian Forces: Max 0.012186897 RMS 0.004348615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005328431 RMS 0.001596187 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 --- -0.09935 0.00574 0.01384 0.01559 0.01889 Eigenvalues --- 0.02241 0.03723 0.05057 0.05205 0.05804 Eigenvalues --- 0.06013 0.06165 0.06246 0.06718 0.06965 Eigenvalues --- 0.07859 0.07909 0.08060 0.08112 0.08703 Eigenvalues --- 0.08811 0.09045 0.13080 0.14572 0.15383 Eigenvalues --- 0.15498 0.18674 0.24721 0.34434 0.34447 Eigenvalues --- 0.34447 0.34449 0.34453 0.34453 0.34454 Eigenvalues --- 0.34462 0.34618 0.35224 0.38153 0.38664 Eigenvalues --- 0.40191 0.448931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R10 R1 1 0.61378 -0.58910 -0.14223 0.14138 -0.14111 D35 R5 D3 D36 D4 1 0.13542 0.13448 -0.12610 0.12471 -0.12275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04173 -0.14111 -0.00138 -0.09935 2 R2 -0.60474 0.61378 -0.00029 0.00574 3 R3 0.00391 0.00164 -0.01367 0.01384 4 R4 0.00296 0.00219 -0.00041 0.01559 5 R5 -0.04644 0.13448 0.00003 0.01889 6 R6 0.00009 -0.00850 0.00082 0.02241 7 R7 0.60927 -0.58910 0.00000 0.03723 8 R8 -0.00367 0.00277 -0.00014 0.05057 9 R9 -0.00273 0.00080 -0.00048 0.05205 10 R10 -0.04123 0.14138 0.00007 0.05804 11 R11 -0.00273 0.00093 0.00319 0.06013 12 R12 -0.00367 0.00354 0.00014 0.06165 13 R13 0.04700 -0.14223 -0.00006 0.06246 14 R14 0.00009 -0.00771 -0.00184 0.06718 15 R15 0.00296 0.00223 -0.00006 0.06965 16 R16 0.00391 0.00200 -0.00028 0.07859 17 A1 0.12242 -0.10814 -0.00007 0.07909 18 A2 -0.02589 0.02322 -0.00012 0.08060 19 A3 -0.00783 0.01291 0.00020 0.08112 20 A4 0.01704 0.00150 0.00063 0.08703 21 A5 -0.00511 -0.00616 -0.00004 0.08811 22 A6 -0.01628 0.00576 0.00011 0.09045 23 A7 -0.00567 0.02861 0.00314 0.13080 24 A8 -0.00478 -0.01241 -0.00017 0.14572 25 A9 0.01026 -0.01629 0.00010 0.15383 26 A10 -0.10913 0.10493 0.00073 0.15498 27 A11 0.02191 -0.02202 0.00072 0.18674 28 A12 0.00968 -0.01819 0.00053 0.24721 29 A13 -0.00818 0.00404 -0.00061 0.34434 30 A14 -0.00720 0.00255 0.00000 0.34447 31 A15 0.01640 -0.00288 -0.00003 0.34447 32 A16 -0.12373 0.10855 -0.00016 0.34449 33 A17 0.00721 -0.00357 0.00022 0.34453 34 A18 -0.01634 0.01138 0.00001 0.34453 35 A19 0.00822 -0.01376 0.00012 0.34454 36 A20 0.02719 -0.02825 -0.00037 0.34462 37 A21 0.01660 -0.00340 -0.00001 0.34618 38 A22 0.00587 0.01763 -0.00088 0.35224 39 A23 0.00486 -0.00379 -0.00022 0.38153 40 A24 -0.01013 -0.01074 0.00005 0.38664 41 A25 0.10706 -0.11465 0.00010 0.40191 42 A26 0.00937 -0.00944 -0.00275 0.44893 43 A27 0.00941 0.01876 0.000001000.00000 44 A28 -0.00930 0.01976 0.000001000.00000 45 A29 -0.02115 0.01447 0.000001000.00000 46 A30 -0.01598 0.00502 0.000001000.00000 47 D1 0.05509 -0.06459 0.000001000.00000 48 D2 0.05418 -0.06124 0.000001000.00000 49 D3 0.14742 -0.12610 0.000001000.00000 50 D4 0.14651 -0.12275 0.000001000.00000 51 D5 -0.01010 0.00424 0.000001000.00000 52 D6 -0.01100 0.00759 0.000001000.00000 53 D7 -0.00261 0.00761 0.000001000.00000 54 D8 -0.00647 0.00166 0.000001000.00000 55 D9 0.00727 -0.00352 0.000001000.00000 56 D10 -0.01408 0.01278 0.000001000.00000 57 D11 -0.01794 0.00683 0.000001000.00000 58 D12 -0.00420 0.00165 0.000001000.00000 59 D13 0.00175 0.00788 0.000001000.00000 60 D14 -0.00211 0.00193 0.000001000.00000 61 D15 0.01164 -0.00325 0.000001000.00000 62 D16 0.06624 -0.04864 0.000001000.00000 63 D17 0.14115 -0.11575 0.000001000.00000 64 D18 -0.00532 0.01320 0.000001000.00000 65 D19 0.06485 -0.05139 0.000001000.00000 66 D20 0.13976 -0.11851 0.000001000.00000 67 D21 -0.00671 0.01045 0.000001000.00000 68 D22 0.00264 -0.00418 0.000001000.00000 69 D23 -0.00165 -0.00656 0.000001000.00000 70 D24 0.01492 -0.00950 0.000001000.00000 71 D25 -0.00799 0.00399 0.000001000.00000 72 D26 -0.01228 0.00160 0.000001000.00000 73 D27 0.00430 -0.00133 0.000001000.00000 74 D28 0.00643 0.00199 0.000001000.00000 75 D29 0.00213 -0.00039 0.000001000.00000 76 D30 0.01871 -0.00333 0.000001000.00000 77 D31 -0.05157 0.05927 0.000001000.00000 78 D32 -0.05233 0.04856 0.000001000.00000 79 D33 0.01219 0.00147 0.000001000.00000 80 D34 0.01143 -0.00924 0.000001000.00000 81 D35 -0.14406 0.13542 0.000001000.00000 82 D36 -0.14481 0.12471 0.000001000.00000 83 D37 -0.06929 0.05634 0.000001000.00000 84 D38 0.00314 -0.01842 0.000001000.00000 85 D39 -0.14426 0.10445 0.000001000.00000 86 D40 -0.06624 0.06810 0.000001000.00000 87 D41 0.00619 -0.00665 0.000001000.00000 88 D42 -0.14121 0.11621 0.000001000.00000 RFO step: Lambda0=1.906657664D-05 Lambda=-8.64324363D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.04771905 RMS(Int)= 0.00158888 Iteration 2 RMS(Cart)= 0.00221618 RMS(Int)= 0.00039674 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00039673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60194 -0.00070 0.00000 0.00304 0.00305 2.60499 R2 4.33927 -0.00533 0.00000 -0.17604 -0.17604 4.16324 R3 2.02711 -0.00029 0.00000 0.00044 0.00044 2.02755 R4 2.02939 -0.00044 0.00000 -0.00073 -0.00073 2.02866 R5 2.59419 -0.00124 0.00000 0.00411 0.00413 2.59832 R6 2.03431 -0.00052 0.00000 0.00002 0.00002 2.03434 R7 4.38926 -0.00432 0.00000 -0.20436 -0.20436 4.18490 R8 2.02721 -0.00018 0.00000 0.00004 0.00004 2.02725 R9 2.03000 -0.00041 0.00000 -0.00137 -0.00137 2.02863 R10 2.59419 -0.00088 0.00000 0.00464 0.00462 2.59881 R11 2.02975 -0.00035 0.00000 -0.00130 -0.00130 2.02845 R12 2.02736 -0.00020 0.00000 0.00007 0.00007 2.02743 R13 2.60203 -0.00080 0.00000 0.00266 0.00265 2.60467 R14 2.03429 -0.00052 0.00000 0.00002 0.00002 2.03430 R15 2.02959 -0.00048 0.00000 -0.00084 -0.00084 2.02875 R16 2.02691 -0.00025 0.00000 0.00050 0.00050 2.02741 A1 1.72082 0.00232 0.00000 0.04682 0.04670 1.76752 A2 2.10446 -0.00034 0.00000 -0.00417 -0.00578 2.09869 A3 2.09310 -0.00029 0.00000 -0.00850 -0.00875 2.08435 A4 1.72009 0.00106 0.00000 0.02789 0.02766 1.74774 A5 1.58754 -0.00150 0.00000 -0.01652 -0.01624 1.57130 A6 2.02730 -0.00009 0.00000 -0.00925 -0.00948 2.01782 A7 2.14544 -0.00065 0.00000 -0.01583 -0.01625 2.12919 A8 2.05107 0.00008 0.00000 0.00138 0.00102 2.05210 A9 2.05288 0.00008 0.00000 0.00249 0.00213 2.05500 A10 1.71118 0.00206 0.00000 0.05527 0.05518 1.76635 A11 2.10806 -0.00031 0.00000 -0.00369 -0.00466 2.10339 A12 2.09433 -0.00018 0.00000 -0.00756 -0.00712 2.08722 A13 1.73288 0.00045 0.00000 0.01053 0.01027 1.74315 A14 1.59622 -0.00241 0.00000 -0.03669 -0.03644 1.55977 A15 2.01820 0.00041 0.00000 -0.00090 -0.00098 2.01722 A16 1.71399 0.00202 0.00000 0.05117 0.05098 1.76498 A17 1.59450 -0.00243 0.00000 -0.03738 -0.03712 1.55738 A18 1.73622 0.00034 0.00000 0.01440 0.01417 1.75039 A19 2.09485 -0.00021 0.00000 -0.00707 -0.00660 2.08825 A20 2.10577 -0.00018 0.00000 -0.00334 -0.00437 2.10140 A21 2.01829 0.00037 0.00000 -0.00149 -0.00150 2.01679 A22 2.14394 -0.00059 0.00000 -0.01578 -0.01605 2.12789 A23 2.05312 0.00009 0.00000 0.00181 0.00143 2.05455 A24 2.05195 0.00003 0.00000 0.00248 0.00210 2.05404 A25 1.72291 0.00212 0.00000 0.04858 0.04843 1.77134 A26 1.58657 -0.00140 0.00000 -0.01685 -0.01659 1.56998 A27 1.71678 0.00123 0.00000 0.02563 0.02544 1.74223 A28 2.09111 -0.00025 0.00000 -0.00801 -0.00820 2.08291 A29 2.10694 -0.00037 0.00000 -0.00450 -0.00612 2.10082 A30 2.02751 -0.00012 0.00000 -0.00902 -0.00925 2.01825 D1 1.29718 -0.00389 0.00000 -0.09547 -0.09543 1.20175 D2 -1.56112 -0.00191 0.00000 -0.04699 -0.04702 -1.60813 D3 3.13518 -0.00120 0.00000 -0.03259 -0.03270 3.10247 D4 0.27688 0.00078 0.00000 0.01589 0.01571 0.29259 D5 -0.38037 -0.00345 0.00000 -0.10213 -0.10192 -0.48230 D6 3.04452 -0.00147 0.00000 -0.05365 -0.05351 2.99101 D7 0.00694 -0.00001 0.00000 -0.00152 -0.00147 0.00547 D8 -2.09375 0.00028 0.00000 0.00453 0.00497 -2.08878 D9 2.15398 0.00053 0.00000 0.01425 0.01517 2.16916 D10 -2.13786 -0.00059 0.00000 -0.01784 -0.01872 -2.15658 D11 2.04464 -0.00030 0.00000 -0.01179 -0.01228 2.03235 D12 0.00919 -0.00005 0.00000 -0.00207 -0.00208 0.00711 D13 2.10960 -0.00032 0.00000 -0.00816 -0.00854 2.10106 D14 0.00892 -0.00004 0.00000 -0.00211 -0.00210 0.00681 D15 -2.02653 0.00021 0.00000 0.00762 0.00810 -2.01843 D16 -1.29893 0.00406 0.00000 0.09305 0.09305 -1.20588 D17 3.13603 0.00226 0.00000 0.04505 0.04507 -3.10209 D18 0.38331 0.00242 0.00000 0.08142 0.08133 0.46464 D19 1.55909 0.00208 0.00000 0.04434 0.04438 1.60347 D20 -0.28913 0.00028 0.00000 -0.00365 -0.00360 -0.29273 D21 -3.04186 0.00044 0.00000 0.03272 0.03266 -3.00919 D22 0.00643 0.00004 0.00000 -0.00173 -0.00175 0.00467 D23 2.11139 -0.00038 0.00000 -0.00992 -0.01053 2.10086 D24 -2.14230 -0.00045 0.00000 -0.01727 -0.01807 -2.16037 D25 2.15581 0.00043 0.00000 0.01320 0.01393 2.16974 D26 -2.02241 0.00001 0.00000 0.00500 0.00515 -2.01726 D27 0.00708 -0.00006 0.00000 -0.00235 -0.00238 0.00470 D28 -2.09801 0.00043 0.00000 0.00628 0.00689 -2.09112 D29 0.00696 0.00000 0.00000 -0.00192 -0.00189 0.00507 D30 2.03645 -0.00007 0.00000 -0.00926 -0.00942 2.02702 D31 1.28897 -0.00392 0.00000 -0.09022 -0.09022 1.19875 D32 -1.56765 -0.00199 0.00000 -0.04398 -0.04401 -1.61166 D33 -0.39305 -0.00223 0.00000 -0.07544 -0.07535 -0.46839 D34 3.03351 -0.00030 0.00000 -0.02919 -0.02914 3.00437 D35 -3.14083 -0.00224 0.00000 -0.04021 -0.04025 3.10211 D36 0.28573 -0.00031 0.00000 0.00603 0.00596 0.29169 D37 -1.30045 0.00390 0.00000 0.09365 0.09366 -1.20679 D38 0.37677 0.00346 0.00000 0.10096 0.10079 0.47756 D39 -3.13663 0.00114 0.00000 0.03223 0.03239 -3.10424 D40 1.55635 0.00198 0.00000 0.04734 0.04737 1.60372 D41 -3.04961 0.00154 0.00000 0.05464 0.05450 -2.99512 D42 -0.27983 -0.00078 0.00000 -0.01408 -0.01391 -0.29373 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.132991 0.001800 NO RMS Displacement 0.047923 0.001200 NO Predicted change in Energy=-4.686848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.761166 -1.726226 -0.620213 2 6 0 -5.475566 -0.547297 -0.624769 3 6 0 -4.952716 0.619388 -1.130752 4 6 0 -3.384873 1.073038 0.366014 5 6 0 -3.526676 0.011618 1.228879 6 6 0 -3.195110 -1.275004 0.862174 7 1 0 -5.182859 -2.612018 -0.185778 8 1 0 -6.316155 -0.471371 0.043474 9 1 0 -4.180374 0.137918 2.074808 10 1 0 -2.442201 -1.431005 0.112950 11 1 0 -3.347831 -2.089587 1.543464 12 1 0 -4.007741 -1.889229 -1.367357 13 1 0 -5.515817 1.531564 -1.089588 14 1 0 -4.196790 0.575297 -1.891704 15 1 0 -2.648256 1.028896 -0.413512 16 1 0 -3.684370 2.059092 0.664425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378499 0.000000 3 C 2.408162 1.374971 0.000000 4 C 3.271499 2.824559 2.214551 0.000000 5 C 2.821916 2.747102 2.823266 1.375230 0.000000 6 C 2.203090 2.817984 3.263381 2.407382 1.378334 7 H 1.072934 2.131071 3.374601 4.137254 3.409936 8 H 2.105500 1.076524 2.104169 3.328911 3.069146 9 H 3.327987 3.071606 3.332258 2.104103 1.076508 10 H 2.449956 3.244453 3.471829 2.687547 2.121921 11 H 2.609799 3.406927 4.131058 3.374902 2.132138 12 H 1.073520 2.122906 2.691119 3.488204 3.253473 13 H 3.376834 2.130573 1.072773 2.621058 3.412068 14 H 2.689277 2.121464 1.073506 2.450356 3.241115 15 H 3.478190 3.243870 2.447992 1.073412 2.122245 16 H 4.139857 3.415212 2.627567 1.072870 2.129701 6 7 8 9 10 6 C 0.000000 7 H 2.614757 0.000000 8 H 3.325209 2.432959 0.000000 9 H 2.106555 3.698294 3.009837 0.000000 10 H 1.073567 2.999206 3.991647 3.054776 0.000000 11 H 1.072859 2.574984 3.698587 2.436644 1.816664 12 H 2.451214 1.816440 3.054430 3.998454 2.202770 13 H 4.131813 4.254058 2.436415 3.706624 4.435091 14 H 3.465663 3.747198 3.054854 3.990588 3.335036 15 H 2.689680 4.442108 3.989125 3.054990 2.524031 16 H 3.375600 4.978714 3.703393 2.434360 3.745383 11 12 13 14 15 11 H 0.000000 12 H 2.991406 0.000000 13 H 4.974522 3.748770 0.000000 14 H 4.429754 2.526770 1.815949 0.000000 15 H 3.747545 3.357599 2.988756 2.188324 0.000000 16 H 4.254117 4.452185 2.590183 2.999670 1.815705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120964 1.189458 0.181478 2 6 0 -1.372868 -0.021292 -0.427527 3 6 0 -1.088179 -1.218477 0.185862 4 6 0 1.126161 -1.188173 0.181879 5 6 0 1.373928 0.019707 -0.427130 6 6 0 1.081924 1.218797 0.186647 7 1 0 -1.320851 2.107225 -0.337113 8 1 0 -1.502674 -0.024151 -1.496193 9 1 0 1.506779 0.023896 -1.495401 10 1 0 1.077800 1.273697 1.258801 11 1 0 1.253812 2.146007 -0.324980 12 1 0 -1.124852 1.251664 1.253187 13 1 0 -1.260395 -2.146384 -0.324208 14 1 0 -1.073649 -1.274583 1.257803 15 1 0 1.114533 -1.250061 1.253442 16 1 0 1.329481 -2.107430 -0.332591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309439 3.6813734 2.3593216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1732124565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000135 -0.000084 -0.004928 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.601357906 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005328167 0.001644838 0.007140081 2 6 -0.002313739 -0.000899994 -0.005582718 3 6 0.002887446 0.001727030 0.004896905 4 6 -0.005104849 -0.000865166 -0.002604814 5 6 0.005685760 0.001379264 0.001748528 6 6 -0.007363116 -0.002470223 -0.004859855 7 1 -0.000035824 -0.000254042 -0.000391163 8 1 -0.000880937 -0.000286249 -0.001788798 9 1 0.001810825 0.000322640 0.000766879 10 1 0.001941626 0.000093647 0.002142004 11 1 0.000579544 -0.000012064 0.000249108 12 1 -0.001992379 -0.000938251 -0.001635387 13 1 -0.000172405 0.000056611 -0.000128825 14 1 -0.002205246 -0.000359347 -0.001862093 15 1 0.001929936 0.000727760 0.002039502 16 1 -0.000094808 0.000133546 -0.000129353 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363116 RMS 0.002704262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002619664 RMS 0.000860735 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 --- -0.09906 0.00573 0.01463 0.01593 0.01912 Eigenvalues --- 0.02271 0.03869 0.04963 0.05104 0.05904 Eigenvalues --- 0.06092 0.06192 0.06256 0.06657 0.07129 Eigenvalues --- 0.07876 0.07902 0.08147 0.08242 0.08719 Eigenvalues --- 0.08972 0.09460 0.13312 0.15155 0.15290 Eigenvalues --- 0.15341 0.19017 0.24717 0.34435 0.34447 Eigenvalues --- 0.34447 0.34449 0.34453 0.34453 0.34454 Eigenvalues --- 0.34463 0.34618 0.35235 0.38090 0.38643 Eigenvalues --- 0.40168 0.449431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R10 R1 1 0.62878 -0.57642 -0.14164 0.14075 -0.14062 D35 R5 D36 D3 D4 1 0.13650 0.13384 0.12364 -0.12229 -0.12157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04145 -0.14062 -0.00205 -0.09906 2 R2 -0.60599 0.62878 -0.00022 0.00573 3 R3 0.00385 0.00163 0.00024 0.01463 4 R4 0.00290 0.00223 -0.00622 0.01593 5 R5 -0.04626 0.13384 0.00006 0.01912 6 R6 0.00005 -0.00853 0.00045 0.02271 7 R7 0.60892 -0.57642 0.00001 0.03869 8 R8 -0.00373 0.00280 0.00011 0.04963 9 R9 -0.00278 0.00085 -0.00010 0.05104 10 R10 -0.04122 0.14075 -0.00059 0.05904 11 R11 -0.00278 0.00098 0.00000 0.06092 12 R12 -0.00373 0.00357 0.00010 0.06192 13 R13 0.04654 -0.14164 -0.00001 0.06256 14 R14 0.00005 -0.00773 0.00000 0.06657 15 R15 0.00290 0.00227 0.00213 0.07129 16 R16 0.00385 0.00200 0.00004 0.07876 17 A1 0.12299 -0.11092 0.00000 0.07902 18 A2 -0.03189 0.02765 -0.00020 0.08147 19 A3 -0.00990 0.01501 0.00021 0.08242 20 A4 0.01692 -0.00034 -0.00008 0.08719 21 A5 -0.00492 -0.00467 0.00279 0.08972 22 A6 -0.01779 0.00839 -0.00010 0.09460 23 A7 -0.00605 0.02974 0.00072 0.13312 24 A8 -0.00409 -0.01277 0.00000 0.15155 25 A9 0.00981 -0.01618 -0.00041 0.15290 26 A10 -0.10863 0.09841 0.00036 0.15341 27 A11 0.02570 -0.02369 0.00085 0.19017 28 A12 0.01017 -0.01891 0.00230 0.24717 29 A13 -0.00873 0.00533 -0.00008 0.34435 30 A14 -0.00791 0.00659 0.00000 0.34447 31 A15 0.01706 -0.00394 -0.00003 0.34447 32 A16 -0.12370 0.10284 0.00000 0.34449 33 A17 0.00625 0.00057 0.00017 0.34453 34 A18 -0.01638 0.01188 -0.00001 0.34453 35 A19 0.00832 -0.01395 0.00026 0.34454 36 A20 0.03166 -0.03053 0.00012 0.34463 37 A21 0.01725 -0.00442 0.00001 0.34618 38 A22 0.00614 0.01898 -0.00128 0.35235 39 A23 0.00417 -0.00360 -0.00021 0.38090 40 A24 -0.00971 -0.01098 -0.00043 0.38643 41 A25 0.10739 -0.11753 0.00028 0.40168 42 A26 0.00926 -0.00772 0.00060 0.44943 43 A27 0.00957 0.01708 0.000001000.00000 44 A28 -0.01143 0.02216 0.000001000.00000 45 A29 -0.02623 0.01816 0.000001000.00000 46 A30 -0.01751 0.00753 0.000001000.00000 47 D1 0.05395 -0.05728 0.000001000.00000 48 D2 0.05318 -0.05656 0.000001000.00000 49 D3 0.14584 -0.12229 0.000001000.00000 50 D4 0.14508 -0.12157 0.000001000.00000 51 D5 -0.01024 0.00974 0.000001000.00000 52 D6 -0.01101 0.01045 0.000001000.00000 53 D7 -0.00219 0.00806 0.000001000.00000 54 D8 -0.00512 0.00078 0.000001000.00000 55 D9 0.01014 -0.00683 0.000001000.00000 56 D10 -0.01686 0.01712 0.000001000.00000 57 D11 -0.01979 0.00984 0.000001000.00000 58 D12 -0.00453 0.00223 0.000001000.00000 59 D13 0.00078 0.00952 0.000001000.00000 60 D14 -0.00215 0.00224 0.000001000.00000 61 D15 0.01310 -0.00537 0.000001000.00000 62 D16 0.06595 -0.05282 0.000001000.00000 63 D17 0.14104 -0.11751 0.000001000.00000 64 D18 -0.00490 0.00821 0.000001000.00000 65 D19 0.06420 -0.05291 0.000001000.00000 66 D20 0.13929 -0.11759 0.000001000.00000 67 D21 -0.00665 0.00812 0.000001000.00000 68 D22 0.00213 -0.00428 0.000001000.00000 69 D23 -0.00017 -0.00831 0.000001000.00000 70 D24 0.01743 -0.01184 0.000001000.00000 71 D25 -0.01069 0.00598 0.000001000.00000 72 D26 -0.01299 0.00195 0.000001000.00000 73 D27 0.00461 -0.00158 0.000001000.00000 74 D28 0.00455 0.00359 0.000001000.00000 75 D29 0.00225 -0.00044 0.000001000.00000 76 D30 0.01985 -0.00396 0.000001000.00000 77 D31 -0.05188 0.06361 0.000001000.00000 78 D32 -0.05208 0.05075 0.000001000.00000 79 D33 0.01175 0.00570 0.000001000.00000 80 D34 0.01154 -0.00716 0.000001000.00000 81 D35 -0.14421 0.13650 0.000001000.00000 82 D36 -0.14441 0.12364 0.000001000.00000 83 D37 -0.06775 0.04884 0.000001000.00000 84 D38 0.00334 -0.02352 0.000001000.00000 85 D39 -0.14252 0.10113 0.000001000.00000 86 D40 -0.06504 0.06302 0.000001000.00000 87 D41 0.00605 -0.00934 0.000001000.00000 88 D42 -0.13981 0.11531 0.000001000.00000 RFO step: Lambda0=4.229250708D-05 Lambda=-2.32508573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02371059 RMS(Int)= 0.00077949 Iteration 2 RMS(Cart)= 0.00100093 RMS(Int)= 0.00039593 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00039593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60499 0.00123 0.00000 0.00515 0.00517 2.61016 R2 4.16324 -0.00167 0.00000 -0.09942 -0.09939 4.06385 R3 2.02755 0.00007 0.00000 0.00141 0.00141 2.02896 R4 2.02866 -0.00012 0.00000 0.00012 0.00012 2.02878 R5 2.59832 0.00030 0.00000 0.01172 0.01172 2.61004 R6 2.03434 -0.00044 0.00000 0.00005 0.00005 2.03439 R7 4.18490 0.00066 0.00000 -0.13958 -0.13961 4.04528 R8 2.02725 0.00013 0.00000 0.00121 0.00121 2.02845 R9 2.02863 -0.00022 0.00000 -0.00096 -0.00096 2.02767 R10 2.59881 0.00039 0.00000 0.01121 0.01120 2.61001 R11 2.02845 -0.00019 0.00000 -0.00090 -0.00090 2.02755 R12 2.02743 0.00011 0.00000 0.00116 0.00116 2.02859 R13 2.60467 0.00117 0.00000 0.00526 0.00525 2.60993 R14 2.03430 -0.00046 0.00000 0.00001 0.00001 2.03431 R15 2.02875 -0.00015 0.00000 0.00002 0.00002 2.02876 R16 2.02741 0.00008 0.00000 0.00148 0.00148 2.02889 A1 1.76752 0.00106 0.00000 0.03150 0.03133 1.79885 A2 2.09869 -0.00018 0.00000 -0.00547 -0.00645 2.09224 A3 2.08435 -0.00042 0.00000 -0.01015 -0.01101 2.07334 A4 1.74774 0.00026 0.00000 0.01919 0.01922 1.76696 A5 1.57130 0.00065 0.00000 0.01612 0.01632 1.58762 A6 2.01782 -0.00026 0.00000 -0.01359 -0.01430 2.00352 A7 2.12919 0.00051 0.00000 -0.00876 -0.00913 2.12005 A8 2.05210 -0.00028 0.00000 -0.00070 -0.00084 2.05125 A9 2.05500 -0.00047 0.00000 -0.00106 -0.00120 2.05381 A10 1.76635 0.00019 0.00000 0.03772 0.03751 1.80386 A11 2.10339 -0.00013 0.00000 -0.00719 -0.00843 2.09496 A12 2.08722 -0.00044 0.00000 -0.01336 -0.01443 2.07278 A13 1.74315 0.00075 0.00000 0.02028 0.02038 1.76353 A14 1.55977 0.00084 0.00000 0.01601 0.01633 1.57611 A15 2.01722 -0.00015 0.00000 -0.01049 -0.01135 2.00586 A16 1.76498 0.00059 0.00000 0.03768 0.03745 1.80243 A17 1.55738 0.00084 0.00000 0.01626 0.01657 1.57395 A18 1.75039 0.00025 0.00000 0.01813 0.01824 1.76863 A19 2.08825 -0.00058 0.00000 -0.01353 -0.01453 2.07372 A20 2.10140 0.00001 0.00000 -0.00622 -0.00742 2.09398 A21 2.01679 -0.00014 0.00000 -0.01081 -0.01162 2.00517 A22 2.12789 0.00060 0.00000 -0.00852 -0.00876 2.11913 A23 2.05455 -0.00039 0.00000 -0.00122 -0.00139 2.05316 A24 2.05404 -0.00045 0.00000 -0.00034 -0.00053 2.05351 A25 1.77134 0.00050 0.00000 0.02898 0.02879 1.80013 A26 1.56998 0.00084 0.00000 0.01680 0.01699 1.58697 A27 1.74223 0.00070 0.00000 0.02206 0.02214 1.76437 A28 2.08291 -0.00037 0.00000 -0.00951 -0.01032 2.07258 A29 2.10082 -0.00020 0.00000 -0.00653 -0.00755 2.09327 A30 2.01825 -0.00030 0.00000 -0.01333 -0.01410 2.00415 D1 1.20175 -0.00127 0.00000 -0.06521 -0.06529 1.13645 D2 -1.60813 -0.00036 0.00000 -0.02903 -0.02909 -1.63722 D3 3.10247 -0.00030 0.00000 -0.02233 -0.02257 3.07991 D4 0.29259 0.00061 0.00000 0.01385 0.01364 0.30623 D5 -0.48230 -0.00255 0.00000 -0.10010 -0.09985 -0.58215 D6 2.99101 -0.00165 0.00000 -0.06393 -0.06365 2.92736 D7 0.00547 0.00002 0.00000 -0.00368 -0.00366 0.00181 D8 -2.08878 0.00014 0.00000 -0.00122 -0.00123 -2.09001 D9 2.16916 0.00023 0.00000 0.00728 0.00747 2.17662 D10 -2.15658 -0.00025 0.00000 -0.01569 -0.01587 -2.17245 D11 2.03235 -0.00013 0.00000 -0.01323 -0.01343 2.01892 D12 0.00711 -0.00004 0.00000 -0.00473 -0.00474 0.00237 D13 2.10106 -0.00014 0.00000 -0.00673 -0.00667 2.09439 D14 0.00681 -0.00002 0.00000 -0.00426 -0.00424 0.00258 D15 -2.01843 0.00007 0.00000 0.00424 0.00446 -2.01397 D16 -1.20588 0.00163 0.00000 0.06585 0.06599 -1.13990 D17 -3.10209 0.00064 0.00000 0.01785 0.01817 -3.08392 D18 0.46464 0.00262 0.00000 0.10357 0.10321 0.56785 D19 1.60347 0.00076 0.00000 0.02968 0.02979 1.63327 D20 -0.29273 -0.00023 0.00000 -0.01832 -0.01802 -0.31076 D21 -3.00919 0.00175 0.00000 0.06739 0.06702 -2.94217 D22 0.00467 0.00009 0.00000 -0.00427 -0.00434 0.00034 D23 2.10086 -0.00027 0.00000 -0.01084 -0.01079 2.09007 D24 -2.16037 -0.00022 0.00000 -0.01735 -0.01762 -2.17799 D25 2.16974 0.00028 0.00000 0.00820 0.00842 2.17815 D26 -2.01726 -0.00008 0.00000 0.00163 0.00196 -2.01530 D27 0.00470 -0.00004 0.00000 -0.00488 -0.00487 -0.00017 D28 -2.09112 0.00033 0.00000 0.00200 0.00190 -2.08923 D29 0.00507 -0.00002 0.00000 -0.00457 -0.00456 0.00051 D30 2.02702 0.00002 0.00000 -0.01108 -0.01139 2.01563 D31 1.19875 -0.00142 0.00000 -0.05881 -0.05899 1.13977 D32 -1.61166 -0.00053 0.00000 -0.02416 -0.02431 -1.63597 D33 -0.46839 -0.00262 0.00000 -0.09681 -0.09648 -0.56487 D34 3.00437 -0.00172 0.00000 -0.06216 -0.06180 2.94257 D35 3.10211 -0.00070 0.00000 -0.01311 -0.01343 3.08867 D36 0.29169 0.00019 0.00000 0.02153 0.02124 0.31293 D37 -1.20679 0.00139 0.00000 0.06723 0.06731 -1.13949 D38 0.47756 0.00258 0.00000 0.10154 0.10130 0.57886 D39 -3.10424 0.00027 0.00000 0.02286 0.02314 -3.08110 D40 1.60372 0.00051 0.00000 0.03244 0.03247 1.63618 D41 -2.99512 0.00170 0.00000 0.06674 0.06646 -2.92866 D42 -0.29373 -0.00061 0.00000 -0.01193 -0.01170 -0.30543 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.095560 0.001800 NO RMS Displacement 0.023745 0.001200 NO Predicted change in Energy=-1.264093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.744331 -1.719559 -0.599873 2 6 0 -5.480257 -0.551440 -0.641381 3 6 0 -4.932294 0.630040 -1.101249 4 6 0 -3.413703 1.065925 0.343175 5 6 0 -3.510249 0.013360 1.232207 6 6 0 -3.217660 -1.281116 0.849845 7 1 0 -5.177422 -2.610077 -0.184903 8 1 0 -6.347207 -0.486720 -0.006421 9 1 0 -4.129805 0.149559 2.101965 10 1 0 -2.450448 -1.441977 0.116310 11 1 0 -3.354076 -2.088651 1.544094 12 1 0 -4.002164 -1.890315 -1.356587 13 1 0 -5.507935 1.535640 -1.074040 14 1 0 -4.191285 0.588303 -1.876158 15 1 0 -2.666356 1.026573 -0.425661 16 1 0 -3.693308 2.055529 0.651190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381236 0.000000 3 C 2.409839 1.381173 0.000000 4 C 3.227822 2.802832 2.140672 0.000000 5 C 2.807576 2.776736 2.801343 1.381157 0.000000 6 C 2.150497 2.806337 3.224788 2.409098 1.381114 7 H 1.073681 2.130274 3.376113 4.111273 3.416151 8 H 2.107437 1.076552 2.108976 3.337419 3.135699 9 H 3.342331 3.137048 3.336980 2.108524 1.076512 10 H 2.419064 3.247599 3.454745 2.696090 2.118115 11 H 2.581789 3.414669 4.108515 3.375962 2.130754 12 H 1.073586 2.118695 2.698617 3.460467 3.250817 13 H 3.377017 2.131633 1.073412 2.571952 3.409818 14 H 2.694623 2.117814 1.072996 2.399624 3.233621 15 H 3.448126 3.233373 2.397527 1.072933 2.118321 16 H 4.113526 3.414706 2.576460 1.073484 2.131090 6 7 8 9 10 6 C 0.000000 7 H 2.584087 0.000000 8 H 3.340407 2.430823 0.000000 9 H 2.108707 3.734014 3.125222 0.000000 10 H 1.073576 2.981875 4.014014 3.048944 0.000000 11 H 1.073640 2.566302 3.732173 2.433632 1.809226 12 H 2.419692 1.808904 3.048320 4.017333 2.185922 13 H 4.108626 4.252854 2.436006 3.729272 4.430729 14 H 3.445833 3.749993 3.049523 4.002716 3.335038 15 H 2.693749 4.425906 4.001810 3.049546 2.536550 16 H 3.376226 4.966843 3.733451 2.434748 3.750112 11 12 13 14 15 11 H 0.000000 12 H 2.978809 0.000000 13 H 4.962784 3.752912 0.000000 14 H 4.423248 2.539542 1.809532 0.000000 15 H 3.749335 3.340545 2.958736 2.149751 0.000000 16 H 4.252832 4.438045 2.557260 2.964493 1.809141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085098 1.197171 0.178558 2 6 0 -1.388465 -0.011144 -0.417896 3 6 0 -1.060379 -1.212542 0.179299 4 6 0 1.080233 -1.196607 0.178823 5 6 0 1.388189 0.010122 -0.418305 6 6 0 1.065344 1.212445 0.179749 7 1 0 -1.300616 2.115664 -0.333997 8 1 0 -1.562095 -0.011869 -1.480353 9 1 0 1.563041 0.011427 -1.480522 10 1 0 1.081653 1.277011 1.251258 11 1 0 1.265607 2.135540 -0.330635 12 1 0 -1.104231 1.264246 1.249875 13 1 0 -1.259217 -2.136986 -0.328716 14 1 0 -1.065375 -1.274998 1.250464 15 1 0 1.084321 -1.259538 1.249901 16 1 0 1.297966 -2.117169 -0.328647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416915 3.7528114 2.3820342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8804871603 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000080 -0.000147 0.003605 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602671631 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220785 0.000906423 0.000631125 2 6 0.000088855 -0.000853530 -0.000650619 3 6 0.000514172 0.000174929 0.001641511 4 6 -0.001574964 -0.000530881 -0.000413373 5 6 0.001184192 -0.000559859 -0.000001609 6 6 -0.001110621 0.000473813 0.000055765 7 1 0.000002510 0.000068774 0.000317326 8 1 -0.000112484 0.000081498 -0.000609063 9 1 0.000588154 0.000083726 0.000069764 10 1 0.000651763 -0.000211829 0.000214214 11 1 -0.000232557 0.000014089 0.000085309 12 1 -0.000079706 -0.000368886 -0.000517404 13 1 -0.000323227 0.000021987 0.000025320 14 1 -0.000963638 -0.000042454 -0.001809638 15 1 0.001894855 0.000669016 0.000869597 16 1 -0.000306519 0.000073181 0.000091776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894855 RMS 0.000685892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365094 RMS 0.000428656 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09896 0.00573 0.01395 0.01577 0.01933 Eigenvalues --- 0.02291 0.04011 0.04748 0.05172 0.05742 Eigenvalues --- 0.06293 0.06324 0.06382 0.06537 0.07075 Eigenvalues --- 0.07817 0.07852 0.08192 0.08294 0.08711 Eigenvalues --- 0.09112 0.09789 0.13497 0.14971 0.15145 Eigenvalues --- 0.15853 0.19255 0.24638 0.34438 0.34447 Eigenvalues --- 0.34447 0.34449 0.34453 0.34453 0.34455 Eigenvalues --- 0.34463 0.34618 0.35234 0.38059 0.38625 Eigenvalues --- 0.40188 0.449591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.63326 -0.57511 -0.14143 -0.14056 0.14041 D35 R5 D36 D3 D4 1 0.13479 0.13331 0.12202 -0.12010 -0.11953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04104 -0.14056 -0.00024 -0.09896 2 R2 -0.60961 0.63326 -0.00009 0.00573 3 R3 0.00373 0.00165 -0.00013 0.01395 4 R4 0.00279 0.00237 -0.00118 0.01577 5 R5 -0.04613 0.13331 0.00001 0.01933 6 R6 -0.00004 -0.00857 0.00006 0.02291 7 R7 0.60661 -0.57511 -0.00005 0.04011 8 R8 -0.00384 0.00287 -0.00073 0.04748 9 R9 -0.00290 0.00111 0.00000 0.05172 10 R10 -0.04126 0.14041 -0.00087 0.05742 11 R11 -0.00290 0.00124 -0.00015 0.06293 12 R12 -0.00384 0.00362 0.00139 0.06324 13 R13 0.04593 -0.14143 0.00005 0.06382 14 R14 -0.00004 -0.00778 -0.00007 0.06537 15 R15 0.00279 0.00241 0.00199 0.07075 16 R16 0.00373 0.00201 0.00015 0.07817 17 A1 0.12415 -0.11147 -0.00054 0.07852 18 A2 -0.03675 0.03130 -0.00025 0.08192 19 A3 -0.01380 0.01801 -0.00009 0.08294 20 A4 0.01717 -0.00090 -0.00010 0.08711 21 A5 -0.00552 -0.00440 0.00139 0.09112 22 A6 -0.01981 0.01100 -0.00029 0.09789 23 A7 -0.00618 0.02972 -0.00049 0.13497 24 A8 -0.00361 -0.01288 -0.00005 0.14971 25 A9 0.00911 -0.01582 0.00015 0.15145 26 A10 -0.10717 0.09560 -0.00012 0.15853 27 A11 0.03037 -0.02694 0.00033 0.19255 28 A12 0.01453 -0.02248 0.00151 0.24638 29 A13 -0.01014 0.00678 0.00097 0.34438 30 A14 -0.00952 0.00817 0.00001 0.34447 31 A15 0.01928 -0.00640 0.00002 0.34447 32 A16 -0.12326 0.10084 0.00010 0.34449 33 A17 0.00447 0.00233 -0.00010 0.34453 34 A18 -0.01701 0.01277 0.00000 0.34453 35 A19 0.01282 -0.01740 -0.00054 0.34455 36 A20 0.03691 -0.03424 0.00004 0.34463 37 A21 0.01950 -0.00691 0.00000 0.34618 38 A22 0.00590 0.01967 -0.00042 0.35234 39 A23 0.00358 -0.00340 0.00005 0.38059 40 A24 -0.00915 -0.01128 0.00062 0.38625 41 A25 0.10837 -0.11768 0.00007 0.40188 42 A26 0.00848 -0.00734 -0.00076 0.44959 43 A27 0.00999 0.01633 0.000001000.00000 44 A28 -0.01523 0.02546 0.000001000.00000 45 A29 -0.03040 0.02124 0.000001000.00000 46 A30 -0.01958 0.00990 0.000001000.00000 47 D1 0.05109 -0.05494 0.000001000.00000 48 D2 0.05123 -0.05437 0.000001000.00000 49 D3 0.14294 -0.12010 0.000001000.00000 50 D4 0.14308 -0.11953 0.000001000.00000 51 D5 -0.01128 0.01036 0.000001000.00000 52 D6 -0.01114 0.01093 0.000001000.00000 53 D7 -0.00217 0.00856 0.000001000.00000 54 D8 -0.00526 0.00213 0.000001000.00000 55 D9 0.01179 -0.00819 0.000001000.00000 56 D10 -0.01868 0.01917 0.000001000.00000 57 D11 -0.02177 0.01274 0.000001000.00000 58 D12 -0.00472 0.00242 0.000001000.00000 59 D13 0.00095 0.00899 0.000001000.00000 60 D14 -0.00214 0.00257 0.000001000.00000 61 D15 0.01492 -0.00775 0.000001000.00000 62 D16 0.06671 -0.05221 0.000001000.00000 63 D17 0.14128 -0.11598 0.000001000.00000 64 D18 -0.00287 0.00646 0.000001000.00000 65 D19 0.06400 -0.05217 0.000001000.00000 66 D20 0.13857 -0.11594 0.000001000.00000 67 D21 -0.00558 0.00650 0.000001000.00000 68 D22 0.00197 -0.00453 0.000001000.00000 69 D23 -0.00057 -0.00798 0.000001000.00000 70 D24 0.01872 -0.01328 0.000001000.00000 71 D25 -0.01195 0.00709 0.000001000.00000 72 D26 -0.01449 0.00364 0.000001000.00000 73 D27 0.00481 -0.00165 0.000001000.00000 74 D28 0.00470 0.00299 0.000001000.00000 75 D29 0.00216 -0.00046 0.000001000.00000 76 D30 0.02146 -0.00575 0.000001000.00000 77 D31 -0.05323 0.06332 0.000001000.00000 78 D32 -0.05232 0.05055 0.000001000.00000 79 D33 0.00982 0.00682 0.000001000.00000 80 D34 0.01073 -0.00595 0.000001000.00000 81 D35 -0.14474 0.13479 0.000001000.00000 82 D36 -0.14383 0.12202 0.000001000.00000 83 D37 -0.06469 0.04612 0.000001000.00000 84 D38 0.00439 -0.02384 0.000001000.00000 85 D39 -0.13953 0.09906 0.000001000.00000 86 D40 -0.06304 0.06048 0.000001000.00000 87 D41 0.00604 -0.00949 0.000001000.00000 88 D42 -0.13788 0.11342 0.000001000.00000 RFO step: Lambda0=5.970923732D-07 Lambda=-2.45712558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751423 RMS(Int)= 0.00010186 Iteration 2 RMS(Cart)= 0.00008105 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 -0.00047 0.00000 -0.00083 -0.00083 2.60933 R2 4.06385 0.00032 0.00000 -0.01313 -0.01313 4.05072 R3 2.02896 0.00006 0.00000 0.00049 0.00049 2.02946 R4 2.02878 0.00037 0.00000 0.00147 0.00147 2.03025 R5 2.61004 0.00004 0.00000 0.00247 0.00247 2.61251 R6 2.03439 -0.00026 0.00000 -0.00025 -0.00025 2.03414 R7 4.04528 0.00112 0.00000 -0.01573 -0.01573 4.02955 R8 2.02845 0.00019 0.00000 0.00085 0.00085 2.02930 R9 2.02767 0.00064 0.00000 0.00229 0.00229 2.02995 R10 2.61001 0.00016 0.00000 0.00255 0.00255 2.61256 R11 2.02755 0.00067 0.00000 0.00237 0.00237 2.02992 R12 2.02859 0.00017 0.00000 0.00078 0.00078 2.02937 R13 2.60993 -0.00055 0.00000 -0.00063 -0.00063 2.60930 R14 2.03431 -0.00027 0.00000 -0.00027 -0.00027 2.03405 R15 2.02876 0.00035 0.00000 0.00142 0.00142 2.03018 R16 2.02889 0.00007 0.00000 0.00052 0.00052 2.02941 A1 1.79885 0.00006 0.00000 0.00408 0.00406 1.80291 A2 2.09224 -0.00011 0.00000 -0.00320 -0.00320 2.08904 A3 2.07334 0.00008 0.00000 0.00074 0.00071 2.07405 A4 1.76696 -0.00025 0.00000 -0.00046 -0.00044 1.76652 A5 1.58762 0.00035 0.00000 0.00592 0.00591 1.59353 A6 2.00352 -0.00003 0.00000 -0.00220 -0.00221 2.00131 A7 2.12005 0.00071 0.00000 0.00041 0.00040 2.12046 A8 2.05125 -0.00025 0.00000 -0.00018 -0.00018 2.05107 A9 2.05381 -0.00048 0.00000 -0.00222 -0.00222 2.05159 A10 1.80386 -0.00041 0.00000 0.00336 0.00335 1.80721 A11 2.09496 -0.00021 0.00000 -0.00729 -0.00737 2.08759 A12 2.07278 -0.00013 0.00000 -0.00209 -0.00227 2.07051 A13 1.76353 0.00031 0.00000 0.00538 0.00541 1.76894 A14 1.57611 0.00121 0.00000 0.02197 0.02196 1.59807 A15 2.00586 -0.00018 0.00000 -0.00519 -0.00540 2.00046 A16 1.80243 -0.00019 0.00000 0.00441 0.00440 1.80682 A17 1.57395 0.00131 0.00000 0.02356 0.02356 1.59751 A18 1.76863 -0.00006 0.00000 0.00163 0.00166 1.77029 A19 2.07372 -0.00027 0.00000 -0.00311 -0.00333 2.07039 A20 2.09398 -0.00007 0.00000 -0.00611 -0.00618 2.08780 A21 2.00517 -0.00014 0.00000 -0.00487 -0.00504 2.00013 A22 2.11913 0.00076 0.00000 0.00122 0.00120 2.12033 A23 2.05316 -0.00032 0.00000 -0.00197 -0.00197 2.05118 A24 2.05351 -0.00047 0.00000 -0.00181 -0.00181 2.05170 A25 1.80013 -0.00023 0.00000 0.00325 0.00325 1.80338 A26 1.58697 0.00044 0.00000 0.00619 0.00618 1.59314 A27 1.76437 -0.00001 0.00000 0.00136 0.00137 1.76574 A28 2.07258 0.00011 0.00000 0.00109 0.00106 2.07364 A29 2.09327 -0.00012 0.00000 -0.00393 -0.00393 2.08934 A30 2.00415 -0.00008 0.00000 -0.00237 -0.00239 2.00176 D1 1.13645 0.00011 0.00000 -0.00622 -0.00622 1.13023 D2 -1.63722 0.00026 0.00000 0.00029 0.00029 -1.63693 D3 3.07991 -0.00022 0.00000 -0.00542 -0.00543 3.07448 D4 0.30623 -0.00006 0.00000 0.00109 0.00109 0.30732 D5 -0.58215 -0.00036 0.00000 -0.01587 -0.01587 -0.59802 D6 2.92736 -0.00021 0.00000 -0.00936 -0.00936 2.91800 D7 0.00181 0.00001 0.00000 -0.00312 -0.00312 -0.00132 D8 -2.09001 -0.00020 0.00000 -0.00647 -0.00648 -2.09649 D9 2.17662 -0.00022 0.00000 -0.00558 -0.00559 2.17104 D10 -2.17245 0.00022 0.00000 -0.00104 -0.00104 -2.17349 D11 2.01892 0.00001 0.00000 -0.00439 -0.00440 2.01452 D12 0.00237 -0.00001 0.00000 -0.00350 -0.00350 -0.00113 D13 2.09439 0.00020 0.00000 -0.00008 -0.00007 2.09432 D14 0.00258 -0.00001 0.00000 -0.00343 -0.00343 -0.00085 D15 -2.01397 -0.00003 0.00000 -0.00254 -0.00254 -2.01651 D16 -1.13990 0.00008 0.00000 0.00892 0.00893 -1.13097 D17 -3.08392 0.00008 0.00000 0.00330 0.00334 -3.08058 D18 0.56785 0.00123 0.00000 0.03624 0.03620 0.60405 D19 1.63327 -0.00003 0.00000 0.00282 0.00282 1.63609 D20 -0.31076 -0.00003 0.00000 -0.00281 -0.00276 -0.31352 D21 -2.94217 0.00112 0.00000 0.03013 0.03009 -2.91208 D22 0.00034 0.00007 0.00000 -0.00179 -0.00180 -0.00147 D23 2.09007 0.00011 0.00000 0.00203 0.00209 2.09216 D24 -2.17799 0.00025 0.00000 0.00247 0.00252 -2.17547 D25 2.17815 -0.00019 0.00000 -0.00620 -0.00628 2.17188 D26 -2.01530 -0.00015 0.00000 -0.00238 -0.00239 -2.01768 D27 -0.00017 -0.00001 0.00000 -0.00194 -0.00195 -0.00212 D28 -2.08923 -0.00008 0.00000 -0.00618 -0.00622 -2.09545 D29 0.00051 -0.00003 0.00000 -0.00235 -0.00233 -0.00182 D30 2.01563 0.00011 0.00000 -0.00192 -0.00190 2.01374 D31 1.13977 -0.00002 0.00000 -0.00749 -0.00750 1.13227 D32 -1.63597 0.00019 0.00000 0.00076 0.00075 -1.63522 D33 -0.56487 -0.00137 0.00000 -0.03698 -0.03694 -0.60181 D34 2.94257 -0.00116 0.00000 -0.02874 -0.02869 2.91388 D35 3.08867 -0.00027 0.00000 -0.00525 -0.00528 3.08339 D36 0.31293 -0.00006 0.00000 0.00300 0.00296 0.31590 D37 -1.13949 -0.00001 0.00000 0.01040 0.01041 -1.12908 D38 0.57886 0.00041 0.00000 0.01999 0.01999 0.59885 D39 -3.08110 0.00022 0.00000 0.00827 0.00828 -3.07282 D40 1.63618 -0.00019 0.00000 0.00212 0.00212 1.63831 D41 -2.92866 0.00023 0.00000 0.01171 0.01171 -2.91695 D42 -0.30543 0.00004 0.00000 -0.00001 0.00000 -0.30543 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.030421 0.001800 NO RMS Displacement 0.007522 0.001200 NO Predicted change in Energy=-1.232869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.741037 -1.718471 -0.597984 2 6 0 -5.478932 -0.552286 -0.644046 3 6 0 -4.929937 0.632236 -1.098756 4 6 0 -3.415505 1.065023 0.338633 5 6 0 -3.506264 0.012728 1.230688 6 6 0 -3.220540 -1.283082 0.848851 7 1 0 -5.176698 -2.607582 -0.182013 8 1 0 -6.347336 -0.487913 -0.011261 9 1 0 -4.124042 0.150528 2.101284 10 1 0 -2.447245 -1.450082 0.122007 11 1 0 -3.361306 -2.086963 1.546891 12 1 0 -4.002108 -1.894427 -1.357773 13 1 0 -5.513335 1.533310 -1.068989 14 1 0 -4.206916 0.593283 -1.892256 15 1 0 -2.651060 1.035924 -0.415462 16 1 0 -3.696241 2.052849 0.652702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380797 0.000000 3 C 2.410867 1.382479 0.000000 4 C 3.222130 2.799836 2.132345 0.000000 5 C 2.804595 2.779441 2.799455 1.382508 0.000000 6 C 2.143549 2.804129 3.222367 2.410795 1.380783 7 H 1.073942 2.128160 3.376052 4.106203 3.413517 8 H 2.106825 1.076422 2.108649 3.336116 3.140823 9 H 3.340642 3.141101 3.334932 2.108380 1.076372 10 H 2.419070 3.253307 3.462668 2.703740 2.119082 11 H 2.576806 3.411713 4.105374 3.376069 2.128309 12 H 1.074363 2.119377 2.704068 3.461248 3.253188 13 H 3.375258 2.128725 1.073859 2.569355 3.410135 14 H 2.702708 2.118580 1.074206 2.413656 3.252805 15 H 3.462370 3.251388 2.413117 1.074188 2.118517 16 H 4.108365 3.412664 2.570555 1.073896 2.128910 6 7 8 9 10 6 C 0.000000 7 H 2.577505 0.000000 8 H 3.339003 2.427457 0.000000 9 H 2.107165 3.732118 3.132650 0.000000 10 H 1.074326 2.980293 4.019234 3.048137 0.000000 11 H 1.073918 2.560430 3.728428 2.428062 1.808706 12 H 2.419458 1.808498 3.048191 4.020173 2.191983 13 H 4.106955 4.248181 2.428927 3.727312 4.440722 14 H 3.465162 3.756453 3.047707 4.018863 3.365864 15 H 2.701959 4.439423 4.018446 3.047558 2.551596 16 H 3.375382 4.960657 3.731571 2.429039 3.756615 11 12 13 14 15 11 H 0.000000 12 H 2.980733 0.000000 13 H 4.957866 3.757204 0.000000 14 H 4.441453 2.552708 1.807802 0.000000 15 H 3.756022 3.361582 2.977769 2.190329 0.000000 16 H 4.248506 4.440332 2.556555 2.977907 1.807626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073021 1.204092 0.179319 2 6 0 -1.389704 -0.001064 -0.415585 3 6 0 -1.064933 -1.206761 0.177769 4 6 0 1.067410 -1.204368 0.179169 5 6 0 1.389736 0.001322 -0.415596 6 6 0 1.070527 1.206425 0.178031 7 1 0 -1.283185 2.122916 -0.335409 8 1 0 -1.566146 -0.000344 -1.477448 9 1 0 1.566504 0.000666 -1.477353 10 1 0 1.095099 1.278266 1.249670 11 1 0 1.277243 2.125240 -0.338057 12 1 0 -1.096881 1.274967 1.251077 13 1 0 -1.274954 -2.125257 -0.337430 14 1 0 -1.094849 -1.277739 1.249210 15 1 0 1.095475 -1.273329 1.250774 16 1 0 1.281597 -2.123261 -0.333678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5396842 3.7600185 2.3829435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8901693415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000164 -0.000050 0.003407 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602805921 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001497629 0.000156157 -0.001007225 2 6 0.000481553 -0.001274198 0.000235442 3 6 0.000719497 0.000765092 0.000374399 4 6 -0.000483479 0.000307795 -0.000868920 5 6 0.000157120 -0.001285587 -0.000103948 6 6 0.000834203 0.000829042 0.001240146 7 1 0.000151364 0.000061403 0.000306001 8 1 0.000003373 0.000009354 -0.000152495 9 1 0.000134496 -0.000003452 0.000026565 10 1 -0.000203448 -0.000069541 -0.000062255 11 1 -0.000233763 -0.000050788 -0.000090770 12 1 0.000063819 0.000064808 0.000205863 13 1 0.000034449 0.000155262 0.000197469 14 1 -0.000019198 0.000125934 -0.000191107 15 1 0.000209318 0.000176854 -0.000006663 16 1 -0.000351678 0.000031866 -0.000102503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497629 RMS 0.000516093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851952 RMS 0.000248118 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10298 0.00586 0.01376 0.01746 0.01938 Eigenvalues --- 0.02299 0.04053 0.04611 0.05229 0.05627 Eigenvalues --- 0.06260 0.06349 0.06414 0.06575 0.07239 Eigenvalues --- 0.07826 0.07845 0.08194 0.08275 0.08674 Eigenvalues --- 0.09246 0.09821 0.13512 0.14936 0.15122 Eigenvalues --- 0.15911 0.19290 0.24542 0.34425 0.34447 Eigenvalues --- 0.34447 0.34450 0.34453 0.34453 0.34458 Eigenvalues --- 0.34465 0.34618 0.35228 0.38052 0.38620 Eigenvalues --- 0.40196 0.449601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R1 1 0.60815 -0.59267 -0.14489 0.14060 0.14027 R5 D3 D36 D35 D4 1 -0.13816 0.12733 -0.12124 -0.11907 0.11452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04093 0.14027 -0.00158 -0.10298 2 R2 -0.61026 -0.59267 0.00002 0.00586 3 R3 0.00372 -0.00228 -0.00006 0.01376 4 R4 0.00278 -0.00282 -0.00006 0.01746 5 R5 -0.04606 -0.13816 0.00000 0.01938 6 R6 -0.00005 0.00852 0.00002 0.02299 7 R7 0.60645 0.60815 0.00003 0.04053 8 R8 -0.00385 -0.00411 -0.00053 0.04611 9 R9 -0.00291 -0.00303 0.00000 0.05229 10 R10 -0.04121 -0.14489 -0.00038 0.05627 11 R11 -0.00291 -0.00332 0.00003 0.06260 12 R12 -0.00385 -0.00469 -0.00003 0.06349 13 R13 0.04581 0.14060 0.00001 0.06414 14 R14 -0.00005 0.00758 -0.00005 0.06575 15 R15 0.00278 -0.00292 -0.00022 0.07239 16 R16 0.00372 -0.00267 0.00003 0.07826 17 A1 0.12437 0.10166 0.00021 0.07845 18 A2 -0.03712 -0.02710 -0.00011 0.08194 19 A3 -0.01462 -0.01809 0.00001 0.08275 20 A4 0.01753 -0.00070 -0.00003 0.08674 21 A5 -0.00593 -0.00214 -0.00020 0.09246 22 A6 -0.02010 -0.00711 -0.00014 0.09821 23 A7 -0.00605 -0.02923 -0.00044 0.13512 24 A8 -0.00355 0.01336 -0.00002 0.14936 25 A9 0.00886 0.01868 -0.00007 0.15122 26 A10 -0.10694 -0.10273 0.00001 0.15911 27 A11 0.03137 0.03770 0.00004 0.19290 28 A12 0.01688 0.02625 0.00083 0.24542 29 A13 -0.01100 -0.01337 0.00025 0.34425 30 A14 -0.00948 -0.03404 0.00000 0.34447 31 A15 0.02027 0.01550 -0.00002 0.34447 32 A16 -0.12338 -0.10902 -0.00006 0.34450 33 A17 0.00453 -0.03072 0.00000 0.34453 34 A18 -0.01775 -0.01433 -0.00001 0.34453 35 A19 0.01541 0.02246 0.00008 0.34458 36 A20 0.03791 0.04360 -0.00013 0.34465 37 A21 0.02050 0.01542 -0.00003 0.34618 38 A22 0.00580 -0.02065 -0.00026 0.35228 39 A23 0.00345 0.00655 0.00021 0.38052 40 A24 -0.00895 0.01376 0.00111 0.38620 41 A25 0.10849 0.10786 -0.00003 0.40196 42 A26 0.00809 0.00079 -0.00003 0.44960 43 A27 0.01041 -0.01976 0.000001000.00000 44 A28 -0.01608 -0.02639 0.000001000.00000 45 A29 -0.03076 -0.01572 0.000001000.00000 46 A30 -0.01990 -0.00569 0.000001000.00000 47 D1 0.05062 0.06945 0.000001000.00000 48 D2 0.05089 0.05665 0.000001000.00000 49 D3 0.14243 0.12733 0.000001000.00000 50 D4 0.14271 0.11452 0.000001000.00000 51 D5 -0.01156 0.01742 0.000001000.00000 52 D6 -0.01129 0.00462 0.000001000.00000 53 D7 -0.00227 -0.00335 0.000001000.00000 54 D8 -0.00552 0.00632 0.000001000.00000 55 D9 0.01181 0.01432 0.000001000.00000 56 D10 -0.01879 -0.01408 0.000001000.00000 57 D11 -0.02204 -0.00441 0.000001000.00000 58 D12 -0.00471 0.00359 0.000001000.00000 59 D13 0.00111 -0.00620 0.000001000.00000 60 D14 -0.00214 0.00347 0.000001000.00000 61 D15 0.01520 0.01147 0.000001000.00000 62 D16 0.06669 0.03171 0.000001000.00000 63 D17 0.14086 0.10279 0.000001000.00000 64 D18 -0.00236 -0.06088 0.000001000.00000 65 D19 0.06388 0.04343 0.000001000.00000 66 D20 0.13805 0.11451 0.000001000.00000 67 D21 -0.00518 -0.04917 0.000001000.00000 68 D22 0.00216 0.00814 0.000001000.00000 69 D23 -0.00136 0.00408 0.000001000.00000 70 D24 0.01856 0.01086 0.000001000.00000 71 D25 -0.01164 0.00206 0.000001000.00000 72 D26 -0.01515 -0.00200 0.000001000.00000 73 D27 0.00476 0.00478 0.000001000.00000 74 D28 0.00557 0.00829 0.000001000.00000 75 D29 0.00206 0.00423 0.000001000.00000 76 D30 0.02198 0.01101 0.000001000.00000 77 D31 -0.05324 -0.04513 0.000001000.00000 78 D32 -0.05221 -0.04730 0.000001000.00000 79 D33 0.00938 0.04847 0.000001000.00000 80 D34 0.01041 0.04630 0.000001000.00000 81 D35 -0.14439 -0.11907 0.000001000.00000 82 D36 -0.14336 -0.12124 0.000001000.00000 83 D37 -0.06418 -0.06705 0.000001000.00000 84 D38 0.00464 -0.01063 0.000001000.00000 85 D39 -0.13900 -0.11101 0.000001000.00000 86 D40 -0.06268 -0.06636 0.000001000.00000 87 D41 0.00615 -0.00994 0.000001000.00000 88 D42 -0.13749 -0.11032 0.000001000.00000 RFO step: Lambda0=2.411257013D-05 Lambda=-1.93736176D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263399 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60933 -0.00072 0.00000 0.00099 0.00099 2.61031 R2 4.05072 0.00085 0.00000 -0.00856 -0.00856 4.04216 R3 2.02946 0.00001 0.00000 0.00001 0.00001 2.02947 R4 2.03025 -0.00011 0.00000 -0.00036 -0.00036 2.02989 R5 2.61251 0.00085 0.00000 -0.00028 -0.00028 2.61223 R6 2.03414 -0.00009 0.00000 -0.00002 -0.00002 2.03413 R7 4.02955 -0.00080 0.00000 0.00852 0.00852 4.03806 R8 2.02930 0.00012 0.00000 0.00029 0.00029 2.02959 R9 2.02995 0.00012 0.00000 0.00033 0.00033 2.03028 R10 2.61256 0.00082 0.00000 -0.00046 -0.00046 2.61210 R11 2.02992 0.00015 0.00000 0.00039 0.00039 2.03031 R12 2.02937 0.00009 0.00000 0.00020 0.00020 2.02957 R13 2.60930 -0.00071 0.00000 0.00108 0.00108 2.61038 R14 2.03405 -0.00006 0.00000 0.00007 0.00007 2.03412 R15 2.03018 -0.00009 0.00000 -0.00031 -0.00031 2.02988 R16 2.02941 0.00001 0.00000 0.00001 0.00001 2.02942 A1 1.80291 -0.00017 0.00000 0.00118 0.00119 1.80410 A2 2.08904 0.00009 0.00000 0.00026 0.00026 2.08929 A3 2.07405 0.00007 0.00000 0.00009 0.00009 2.07414 A4 1.76652 -0.00009 0.00000 -0.00077 -0.00076 1.76575 A5 1.59353 -0.00009 0.00000 -0.00201 -0.00201 1.59153 A6 2.00131 0.00003 0.00000 0.00039 0.00039 2.00170 A7 2.12046 0.00050 0.00000 0.00120 0.00120 2.12166 A8 2.05107 -0.00021 0.00000 -0.00017 -0.00017 2.05091 A9 2.05159 -0.00029 0.00000 -0.00094 -0.00094 2.05065 A10 1.80721 -0.00005 0.00000 -0.00209 -0.00209 1.80513 A11 2.08759 0.00000 0.00000 -0.00019 -0.00020 2.08739 A12 2.07051 0.00009 0.00000 0.00241 0.00241 2.07292 A13 1.76894 -0.00010 0.00000 -0.00317 -0.00318 1.76576 A14 1.59807 0.00007 0.00000 0.00065 0.00066 1.59872 A15 2.00046 -0.00004 0.00000 0.00032 0.00031 2.00078 A16 1.80682 0.00002 0.00000 -0.00182 -0.00182 1.80501 A17 1.59751 0.00011 0.00000 0.00127 0.00127 1.59878 A18 1.77029 -0.00022 0.00000 -0.00431 -0.00432 1.76598 A19 2.07039 0.00006 0.00000 0.00236 0.00236 2.07275 A20 2.08780 0.00001 0.00000 -0.00021 -0.00022 2.08758 A21 2.00013 -0.00002 0.00000 0.00054 0.00054 2.00067 A22 2.12033 0.00049 0.00000 0.00168 0.00168 2.12201 A23 2.05118 -0.00021 0.00000 -0.00107 -0.00107 2.05011 A24 2.05170 -0.00028 0.00000 -0.00085 -0.00085 2.05085 A25 1.80338 -0.00023 0.00000 0.00138 0.00138 1.80475 A26 1.59314 -0.00008 0.00000 -0.00186 -0.00186 1.59129 A27 1.76574 -0.00001 0.00000 -0.00079 -0.00079 1.76495 A28 2.07364 0.00011 0.00000 0.00041 0.00041 2.07405 A29 2.08934 0.00006 0.00000 0.00003 0.00003 2.08937 A30 2.00176 0.00000 0.00000 0.00014 0.00014 2.00190 D1 1.13023 -0.00009 0.00000 0.00080 0.00080 1.13103 D2 -1.63693 -0.00004 0.00000 0.00073 0.00072 -1.63621 D3 3.07448 -0.00029 0.00000 0.00081 0.00081 3.07528 D4 0.30732 -0.00023 0.00000 0.00073 0.00073 0.30804 D5 -0.59802 0.00010 0.00000 0.00245 0.00245 -0.59557 D6 2.91800 0.00015 0.00000 0.00237 0.00237 2.92038 D7 -0.00132 0.00002 0.00000 0.00045 0.00045 -0.00087 D8 -2.09649 -0.00003 0.00000 0.00033 0.00033 -2.09616 D9 2.17104 -0.00001 0.00000 0.00070 0.00070 2.17174 D10 -2.17349 0.00003 0.00000 0.00001 0.00001 -2.17348 D11 2.01452 -0.00002 0.00000 -0.00010 -0.00010 2.01442 D12 -0.00113 0.00000 0.00000 0.00027 0.00027 -0.00087 D13 2.09432 0.00004 0.00000 0.00016 0.00016 2.09448 D14 -0.00085 -0.00002 0.00000 0.00004 0.00004 -0.00081 D15 -2.01651 0.00000 0.00000 0.00041 0.00041 -2.01610 D16 -1.13097 0.00001 0.00000 -0.00007 -0.00007 -1.13104 D17 -3.08058 0.00018 0.00000 0.00546 0.00546 -3.07512 D18 0.60405 0.00010 0.00000 0.00027 0.00027 0.60432 D19 1.63609 -0.00003 0.00000 0.00016 0.00016 1.63625 D20 -0.31352 0.00014 0.00000 0.00569 0.00569 -0.30783 D21 -2.91208 0.00006 0.00000 0.00051 0.00050 -2.91158 D22 -0.00147 0.00001 0.00000 0.00137 0.00137 -0.00010 D23 2.09216 0.00011 0.00000 0.00389 0.00389 2.09605 D24 -2.17547 0.00008 0.00000 0.00420 0.00420 -2.17127 D25 2.17188 -0.00006 0.00000 -0.00106 -0.00106 2.17082 D26 -2.01768 0.00004 0.00000 0.00146 0.00146 -2.01622 D27 -0.00212 0.00001 0.00000 0.00177 0.00177 -0.00035 D28 -2.09545 -0.00010 0.00000 -0.00098 -0.00098 -2.09643 D29 -0.00182 0.00000 0.00000 0.00154 0.00154 -0.00028 D30 2.01374 -0.00003 0.00000 0.00185 0.00185 2.01558 D31 1.13227 0.00001 0.00000 -0.00190 -0.00190 1.13037 D32 -1.63522 0.00007 0.00000 -0.00096 -0.00096 -1.63619 D33 -0.60181 -0.00015 0.00000 -0.00312 -0.00312 -0.60493 D34 2.91388 -0.00009 0.00000 -0.00218 -0.00218 2.91170 D35 3.08339 -0.00025 0.00000 -0.00867 -0.00868 3.07471 D36 0.31590 -0.00019 0.00000 -0.00773 -0.00773 0.30816 D37 -1.12908 0.00009 0.00000 -0.00065 -0.00065 -1.12973 D38 0.59885 -0.00011 0.00000 -0.00190 -0.00190 0.59695 D39 -3.07282 0.00024 0.00000 -0.00066 -0.00066 -3.07348 D40 1.63831 0.00005 0.00000 -0.00164 -0.00163 1.63667 D41 -2.91695 -0.00015 0.00000 -0.00289 -0.00289 -2.91984 D42 -0.30543 0.00020 0.00000 -0.00164 -0.00164 -0.30707 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.009228 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy= 2.384507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.739953 -1.718892 -0.595834 2 6 0 -5.477987 -0.552265 -0.644088 3 6 0 -4.930521 0.631856 -1.101229 4 6 0 -3.413488 1.065966 0.339706 5 6 0 -3.505428 0.012310 1.229656 6 6 0 -3.222028 -1.284459 0.847276 7 1 0 -5.175589 -2.607390 -0.178518 8 1 0 -6.346117 -0.486619 -0.011076 9 1 0 -4.123706 0.150103 2.099944 10 1 0 -2.450520 -1.452977 0.119125 11 1 0 -3.363621 -2.088225 1.545290 12 1 0 -3.999891 -1.895562 -1.354083 13 1 0 -5.513258 1.533415 -1.067896 14 1 0 -4.207860 0.594795 -1.895381 15 1 0 -2.648139 1.040807 -0.413908 16 1 0 -3.700393 2.052213 0.653529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381318 0.000000 3 C 2.412002 1.382331 0.000000 4 C 3.223380 2.801549 2.136852 0.000000 5 C 2.802415 2.778606 2.801384 1.382265 0.000000 6 C 2.139018 2.801718 3.223025 2.412216 1.381355 7 H 1.073947 2.128788 3.377006 4.106958 3.411045 8 H 2.107179 1.076413 2.107921 3.336747 3.139723 9 H 3.337683 3.139604 3.336248 2.107523 1.076409 10 H 2.413168 3.249513 3.462109 2.705743 2.119712 11 H 2.571986 3.409266 4.105859 3.377106 2.128846 12 H 1.074172 2.119742 2.705152 3.461710 3.249643 13 H 3.376144 2.128596 1.074013 2.570776 3.409383 14 H 2.706490 2.120071 1.074379 2.418397 3.255543 15 H 3.467668 3.255596 2.418455 1.074396 2.119918 16 H 4.106437 3.409832 2.570955 1.074003 2.128647 6 7 8 9 10 6 C 0.000000 7 H 2.572704 0.000000 8 H 3.336653 2.428136 0.000000 9 H 2.107171 3.728488 3.130644 0.000000 10 H 1.074164 2.974435 4.015779 3.048453 0.000000 11 H 1.073923 2.554266 3.725949 2.428062 1.808657 12 H 2.413400 1.808568 3.048535 4.016264 2.183294 13 H 4.105855 4.248681 2.427152 3.725537 4.439362 14 H 3.467799 3.760067 3.048312 4.020878 3.367470 15 H 2.706806 4.444408 4.021238 3.047968 2.557761 16 H 3.376352 4.957864 3.726557 2.426795 3.759539 11 12 13 14 15 11 H 0.000000 12 H 2.974612 0.000000 13 H 4.956407 3.758999 0.000000 14 H 4.444047 2.556977 1.808260 0.000000 15 H 3.760481 3.366516 2.979811 2.196912 0.000000 16 H 4.248751 4.439047 2.553221 2.979687 1.808205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071451 1.204336 0.178815 2 6 0 -1.389136 -0.001620 -0.415142 3 6 0 -1.066579 -1.207661 0.178373 4 6 0 1.070271 -1.204649 0.178759 5 6 0 1.389467 0.002215 -0.414747 6 6 0 1.067564 1.207566 0.178254 7 1 0 -1.281023 2.122966 -0.336510 8 1 0 -1.565070 -0.001712 -1.477080 9 1 0 1.565572 0.001977 -1.476652 10 1 0 1.089745 1.280036 1.249741 11 1 0 1.273240 2.126501 -0.338046 12 1 0 -1.093544 1.275872 1.250375 13 1 0 -1.273266 -2.125707 -0.339292 14 1 0 -1.096670 -1.281104 1.249816 15 1 0 1.100239 -1.277703 1.250249 16 1 0 1.279953 -2.122244 -0.338479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359384 3.7621641 2.3824922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8738971521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000008 -0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602797942 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000769014 0.000230088 -0.000374140 2 6 0.000450002 -0.000376022 -0.000214452 3 6 0.000090575 0.000114943 0.000295771 4 6 -0.000195977 -0.000027315 -0.000193422 5 6 0.000155377 -0.000469113 -0.000256319 6 6 0.000322647 0.000536141 0.000602709 7 1 0.000043028 0.000072445 0.000157849 8 1 0.000004424 -0.000046337 -0.000122565 9 1 0.000122384 -0.000043261 0.000022263 10 1 0.000187513 0.000023032 0.000173366 11 1 -0.000104463 0.000025124 -0.000003363 12 1 -0.000186800 -0.000060136 -0.000176757 13 1 0.000058669 0.000013151 0.000084711 14 1 0.000041080 0.000035584 0.000099196 15 1 -0.000120247 0.000005899 -0.000058643 16 1 -0.000099197 -0.000034222 -0.000036205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769014 RMS 0.000236811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746911 RMS 0.000142434 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06650 0.00441 0.01213 0.01654 0.01938 Eigenvalues --- 0.02288 0.03269 0.04056 0.05229 0.05417 Eigenvalues --- 0.06259 0.06403 0.06566 0.07094 0.07307 Eigenvalues --- 0.07828 0.07862 0.08276 0.08628 0.08680 Eigenvalues --- 0.09311 0.09830 0.13329 0.14937 0.15122 Eigenvalues --- 0.15908 0.19297 0.24211 0.34430 0.34447 Eigenvalues --- 0.34447 0.34453 0.34453 0.34454 0.34460 Eigenvalues --- 0.34471 0.34618 0.35212 0.38046 0.38400 Eigenvalues --- 0.40200 0.453871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D33 1 0.61746 -0.54247 -0.15013 -0.14719 0.13454 D3 R1 D34 D39 R13 1 0.12498 0.12172 0.12119 -0.12095 0.11976 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04103 0.12172 -0.00080 -0.06650 2 R2 -0.60877 -0.54247 0.00005 0.00441 3 R3 0.00377 -0.00356 -0.00002 0.01213 4 R4 0.00283 -0.00170 -0.00002 0.01654 5 R5 -0.04594 -0.14719 0.00001 0.01938 6 R6 -0.00001 0.00584 -0.00004 0.02288 7 R7 0.60808 0.61746 0.00021 0.03269 8 R8 -0.00380 -0.00699 -0.00002 0.04056 9 R9 -0.00286 -0.00826 0.00000 0.05229 10 R10 -0.04110 -0.15013 -0.00020 0.05417 11 R11 -0.00286 -0.00876 0.00000 0.06259 12 R12 -0.00380 -0.00708 0.00000 0.06403 13 R13 0.04591 0.11976 -0.00002 0.06566 14 R14 -0.00001 0.00574 -0.00041 0.07094 15 R15 0.00283 -0.00153 -0.00001 0.07307 16 R16 0.00377 -0.00347 -0.00003 0.07828 17 A1 0.12394 0.09921 -0.00010 0.07862 18 A2 -0.03706 -0.03256 0.00000 0.08276 19 A3 -0.01455 -0.02915 0.00039 0.08628 20 A4 0.01762 0.00427 0.00018 0.08680 21 A5 -0.00552 0.04052 0.00012 0.09311 22 A6 -0.02004 -0.01255 -0.00009 0.09830 23 A7 -0.00601 -0.01908 -0.00019 0.13329 24 A8 -0.00345 0.00437 0.00002 0.14937 25 A9 0.00890 0.01605 -0.00001 0.15122 26 A10 -0.10755 -0.10200 0.00004 0.15908 27 A11 0.03096 0.05774 0.00007 0.19297 28 A12 0.01672 0.01817 0.00037 0.24211 29 A13 -0.01095 -0.00956 -0.00004 0.34430 30 A14 -0.00874 -0.08296 0.00000 0.34447 31 A15 0.02012 0.02389 -0.00001 0.34447 32 A16 -0.12382 -0.10835 -0.00002 0.34453 33 A17 0.00530 -0.08634 0.00000 0.34453 34 A18 -0.01784 -0.00235 -0.00002 0.34454 35 A19 0.01532 0.01696 -0.00001 0.34460 36 A20 0.03731 0.06212 0.00003 0.34471 37 A21 0.02034 0.02186 -0.00002 0.34618 38 A22 0.00601 -0.01933 -0.00009 0.35212 39 A23 0.00340 0.01109 0.00003 0.38046 40 A24 -0.00892 0.01177 0.00027 0.38400 41 A25 0.10786 0.09791 0.00000 0.40200 42 A26 0.00847 0.04298 -0.00064 0.45387 43 A27 0.01067 -0.00939 0.000001000.00000 44 A28 -0.01599 -0.03834 0.000001000.00000 45 A29 -0.03076 -0.01953 0.000001000.00000 46 A30 -0.01983 -0.01052 0.000001000.00000 47 D1 0.05161 0.06521 0.000001000.00000 48 D2 0.05134 0.05758 0.000001000.00000 49 D3 0.14333 0.12498 0.000001000.00000 50 D4 0.14306 0.11735 0.000001000.00000 51 D5 -0.01079 -0.03237 0.000001000.00000 52 D6 -0.01106 -0.04000 0.000001000.00000 53 D7 -0.00218 -0.00161 0.000001000.00000 54 D8 -0.00540 0.01012 0.000001000.00000 55 D9 0.01178 0.01223 0.000001000.00000 56 D10 -0.01866 -0.00744 0.000001000.00000 57 D11 -0.02188 0.00430 0.000001000.00000 58 D12 -0.00470 0.00641 0.000001000.00000 59 D13 0.00111 -0.00432 0.000001000.00000 60 D14 -0.00211 0.00741 0.000001000.00000 61 D15 0.01506 0.00952 0.000001000.00000 62 D16 0.06556 0.04102 0.000001000.00000 63 D17 0.14005 0.09704 0.000001000.00000 64 D18 -0.00338 -0.11234 0.000001000.00000 65 D19 0.06331 0.04626 0.000001000.00000 66 D20 0.13779 0.10227 0.000001000.00000 67 D21 -0.00563 -0.10710 0.000001000.00000 68 D22 0.00221 -0.00681 0.000001000.00000 69 D23 -0.00141 -0.03284 0.000001000.00000 70 D24 0.01848 -0.03075 0.000001000.00000 71 D25 -0.01156 0.01182 0.000001000.00000 72 D26 -0.01518 -0.01421 0.000001000.00000 73 D27 0.00471 -0.01212 0.000001000.00000 74 D28 0.00570 0.01590 0.000001000.00000 75 D29 0.00209 -0.01013 0.000001000.00000 76 D30 0.02197 -0.00803 0.000001000.00000 77 D31 -0.05205 -0.02698 0.000001000.00000 78 D32 -0.05156 -0.04033 0.000001000.00000 79 D33 0.01035 0.13454 0.000001000.00000 80 D34 0.01083 0.12119 0.000001000.00000 81 D35 -0.14357 -0.07643 0.000001000.00000 82 D36 -0.14308 -0.08977 0.000001000.00000 83 D37 -0.06510 -0.07289 0.000001000.00000 84 D38 0.00387 0.02381 0.000001000.00000 85 D39 -0.13982 -0.12095 0.000001000.00000 86 D40 -0.06306 -0.05969 0.000001000.00000 87 D41 0.00590 0.03702 0.000001000.00000 88 D42 -0.13778 -0.10775 0.000001000.00000 RFO step: Lambda0=9.565533122D-06 Lambda=-9.59547213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167813 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 -0.00051 0.00000 0.00046 0.00045 2.61077 R2 4.04216 0.00075 0.00000 -0.00159 -0.00159 4.04057 R3 2.02947 -0.00002 0.00000 -0.00008 -0.00008 2.02939 R4 2.02989 0.00001 0.00000 0.00002 0.00002 2.02991 R5 2.61223 -0.00005 0.00000 -0.00179 -0.00179 2.61043 R6 2.03413 -0.00008 0.00000 0.00001 0.00001 2.03414 R7 4.03806 -0.00038 0.00000 0.00885 0.00885 4.04691 R8 2.02959 -0.00002 0.00000 -0.00015 -0.00015 2.02944 R9 2.03028 -0.00005 0.00000 -0.00025 -0.00025 2.03003 R10 2.61210 0.00004 0.00000 -0.00163 -0.00163 2.61047 R11 2.03031 -0.00004 0.00000 -0.00025 -0.00025 2.03006 R12 2.02957 -0.00002 0.00000 -0.00014 -0.00014 2.02943 R13 2.61038 -0.00053 0.00000 0.00036 0.00036 2.61074 R14 2.03412 -0.00006 0.00000 0.00008 0.00008 2.03420 R15 2.02988 0.00001 0.00000 0.00005 0.00005 2.02993 R16 2.02942 -0.00001 0.00000 -0.00005 -0.00005 2.02937 A1 1.80410 -0.00010 0.00000 0.00077 0.00077 1.80487 A2 2.08929 0.00002 0.00000 -0.00070 -0.00070 2.08860 A3 2.07414 -0.00005 0.00000 -0.00073 -0.00073 2.07341 A4 1.76575 -0.00001 0.00000 -0.00017 -0.00017 1.76558 A5 1.59153 0.00015 0.00000 0.00264 0.00264 1.59417 A6 2.00170 0.00001 0.00000 -0.00017 -0.00017 2.00153 A7 2.12166 0.00024 0.00000 0.00028 0.00028 2.12193 A8 2.05091 -0.00011 0.00000 -0.00012 -0.00012 2.05078 A9 2.05065 -0.00014 0.00000 -0.00017 -0.00017 2.05048 A10 1.80513 0.00003 0.00000 -0.00129 -0.00129 1.80384 A11 2.08739 0.00001 0.00000 0.00083 0.00082 2.08820 A12 2.07292 0.00004 0.00000 0.00144 0.00144 2.07436 A13 1.76576 -0.00007 0.00000 -0.00301 -0.00301 1.76275 A14 1.59872 -0.00007 0.00000 -0.00242 -0.00242 1.59631 A15 2.00078 0.00001 0.00000 0.00121 0.00120 2.00198 A16 1.80501 0.00007 0.00000 -0.00118 -0.00118 1.80383 A17 1.59878 -0.00008 0.00000 -0.00258 -0.00258 1.59620 A18 1.76598 -0.00010 0.00000 -0.00307 -0.00307 1.76291 A19 2.07275 0.00005 0.00000 0.00223 0.00222 2.07497 A20 2.08758 -0.00001 0.00000 0.00014 0.00013 2.08771 A21 2.00067 0.00001 0.00000 0.00120 0.00119 2.00186 A22 2.12201 0.00021 0.00000 0.00032 0.00032 2.12234 A23 2.05011 -0.00009 0.00000 -0.00004 -0.00004 2.05008 A24 2.05085 -0.00012 0.00000 -0.00026 -0.00026 2.05059 A25 1.80475 -0.00016 0.00000 0.00049 0.00049 1.80524 A26 1.59129 0.00015 0.00000 0.00296 0.00296 1.59424 A27 1.76495 0.00007 0.00000 -0.00005 -0.00005 1.76490 A28 2.07405 -0.00001 0.00000 -0.00051 -0.00051 2.07354 A29 2.08937 -0.00001 0.00000 -0.00085 -0.00085 2.08851 A30 2.00190 -0.00001 0.00000 -0.00029 -0.00029 2.00161 D1 1.13103 -0.00009 0.00000 0.00003 0.00003 1.13107 D2 -1.63621 -0.00004 0.00000 0.00013 0.00013 -1.63608 D3 3.07528 -0.00016 0.00000 0.00003 0.00003 3.07531 D4 0.30804 -0.00011 0.00000 0.00012 0.00012 0.30817 D5 -0.59557 -0.00019 0.00000 -0.00332 -0.00332 -0.59889 D6 2.92038 -0.00014 0.00000 -0.00323 -0.00323 2.91715 D7 -0.00087 0.00003 0.00000 0.00182 0.00182 0.00095 D8 -2.09616 0.00002 0.00000 0.00142 0.00142 -2.09473 D9 2.17174 -0.00002 0.00000 0.00106 0.00105 2.17280 D10 -2.17348 0.00005 0.00000 0.00235 0.00236 -2.17112 D11 2.01442 0.00004 0.00000 0.00195 0.00195 2.01638 D12 -0.00087 0.00000 0.00000 0.00159 0.00159 0.00072 D13 2.09448 0.00001 0.00000 0.00195 0.00195 2.09643 D14 -0.00081 -0.00001 0.00000 0.00155 0.00155 0.00074 D15 -2.01610 -0.00004 0.00000 0.00118 0.00118 -2.01492 D16 -1.13104 0.00002 0.00000 -0.00080 -0.00080 -1.13184 D17 -3.07512 0.00008 0.00000 0.00346 0.00346 -3.07166 D18 0.60432 -0.00003 0.00000 -0.00396 -0.00396 0.60035 D19 1.63625 -0.00002 0.00000 -0.00089 -0.00088 1.63536 D20 -0.30783 0.00004 0.00000 0.00338 0.00338 -0.30445 D21 -2.91158 -0.00008 0.00000 -0.00404 -0.00405 -2.91562 D22 -0.00010 -0.00001 0.00000 0.00182 0.00182 0.00172 D23 2.09605 0.00003 0.00000 0.00319 0.00319 2.09923 D24 -2.17127 0.00002 0.00000 0.00344 0.00344 -2.16783 D25 2.17082 -0.00002 0.00000 0.00094 0.00094 2.17176 D26 -2.01622 0.00002 0.00000 0.00231 0.00231 -2.01392 D27 -0.00035 0.00001 0.00000 0.00256 0.00256 0.00220 D28 -2.09643 -0.00004 0.00000 0.00124 0.00124 -2.09518 D29 -0.00028 0.00001 0.00000 0.00261 0.00261 0.00233 D30 2.01558 -0.00001 0.00000 0.00286 0.00287 2.01845 D31 1.13037 0.00002 0.00000 -0.00082 -0.00082 1.12955 D32 -1.63619 0.00005 0.00000 -0.00085 -0.00085 -1.63703 D33 -0.60493 0.00006 0.00000 0.00221 0.00221 -0.60272 D34 2.91170 0.00008 0.00000 0.00218 0.00218 2.91388 D35 3.07471 -0.00006 0.00000 -0.00540 -0.00540 3.06931 D36 0.30816 -0.00004 0.00000 -0.00543 -0.00543 0.30273 D37 -1.12973 0.00009 0.00000 -0.00183 -0.00183 -1.13156 D38 0.59695 0.00017 0.00000 0.00180 0.00180 0.59875 D39 -3.07348 0.00011 0.00000 -0.00170 -0.00170 -3.07518 D40 1.63667 0.00007 0.00000 -0.00176 -0.00176 1.63491 D41 -2.91984 0.00015 0.00000 0.00187 0.00187 -2.91796 D42 -0.30707 0.00010 0.00000 -0.00163 -0.00163 -0.30870 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.005739 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-1.450559D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740234 -1.718912 -0.595094 2 6 0 -5.478130 -0.551973 -0.644760 3 6 0 -4.931256 0.630724 -1.103426 4 6 0 -3.412045 1.066333 0.341709 5 6 0 -3.504774 0.012202 1.229676 6 6 0 -3.221682 -1.284488 0.846111 7 1 0 -5.176559 -2.606303 -0.176246 8 1 0 -6.345942 -0.485295 -0.011407 9 1 0 -4.123479 0.149127 2.099850 10 1 0 -2.448575 -1.452199 0.119430 11 1 0 -3.362816 -2.088094 1.544362 12 1 0 -4.002821 -1.897602 -1.355462 13 1 0 -5.512142 1.533321 -1.068456 14 1 0 -4.206160 0.593846 -1.895185 15 1 0 -2.648456 1.043028 -0.413557 16 1 0 -3.703430 2.051361 0.654972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381559 0.000000 3 C 2.411572 1.381382 0.000000 4 C 3.224791 2.803702 2.141535 0.000000 5 C 2.802303 2.779557 2.803709 1.381403 0.000000 6 C 2.138176 2.801934 3.223566 2.411850 1.381546 7 H 1.073907 2.128549 3.376119 4.107316 3.409993 8 H 2.107321 1.076420 2.106974 3.337663 3.140068 9 H 3.336568 3.139986 3.338476 2.106767 1.076451 10 H 2.415239 3.251553 3.463762 2.705676 2.119593 11 H 2.571157 3.409762 4.106428 3.376271 2.128479 12 H 1.074182 2.119517 2.705170 3.466167 3.252436 13 H 3.375935 2.128175 1.073934 2.572363 3.409507 14 H 2.706349 2.119994 1.074248 2.420239 3.254998 15 H 3.469410 3.256462 2.420143 1.074262 2.120401 16 H 4.105190 3.408256 2.572495 1.073927 2.127890 6 7 8 9 10 6 C 0.000000 7 H 2.571761 0.000000 8 H 3.336922 2.427613 0.000000 9 H 2.107214 3.725854 3.130374 0.000000 10 H 1.074191 2.976789 4.017647 3.048214 0.000000 11 H 1.073897 2.553174 3.726717 2.427413 1.808488 12 H 2.415163 1.808443 3.048165 4.017816 2.188463 13 H 4.105098 4.247958 2.426393 3.725929 4.439577 14 H 3.465840 3.759972 3.048251 4.020562 3.366612 15 H 2.707894 4.445812 4.021057 3.048273 2.559334 16 H 3.375871 4.955287 3.723110 2.425409 3.759840 11 12 13 14 15 11 H 0.000000 12 H 2.975713 0.000000 13 H 4.955913 3.759210 0.000000 14 H 4.442355 2.557336 1.808780 0.000000 15 H 3.761341 3.371765 2.978251 2.196230 0.000000 16 H 4.247602 4.441372 2.551472 2.979998 1.808717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071729 1.203920 0.177911 2 6 0 -1.389633 -0.002789 -0.414959 3 6 0 -1.068211 -1.207649 0.179362 4 6 0 1.073321 -1.203991 0.178098 5 6 0 1.389918 0.003001 -0.414532 6 6 0 1.066443 1.207849 0.179080 7 1 0 -1.280993 2.121632 -0.339091 8 1 0 -1.564929 -0.003886 -1.477009 9 1 0 1.565437 0.003625 -1.476577 10 1 0 1.090908 1.279995 1.250566 11 1 0 1.272175 2.126810 -0.337097 12 1 0 -1.097552 1.276762 1.249309 13 1 0 -1.271835 -2.126316 -0.338250 14 1 0 -1.094859 -1.280571 1.250800 15 1 0 1.101370 -1.279317 1.249349 16 1 0 1.279628 -2.120782 -0.341757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370420 3.7584966 2.3813027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8525582024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000003 -0.000255 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602800082 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154856 -0.000175471 0.000187200 2 6 0.000251833 0.000386607 -0.000124120 3 6 -0.000412587 -0.000071678 0.000052399 4 6 -0.000020988 0.000042093 0.000388465 5 6 -0.000075814 0.000301357 -0.000349837 6 6 -0.000090620 -0.000287056 -0.000055915 7 1 0.000017352 0.000003904 0.000096498 8 1 -0.000003753 -0.000048989 -0.000120812 9 1 0.000131449 -0.000032400 -0.000005688 10 1 0.000169861 -0.000013276 0.000113439 11 1 -0.000065093 -0.000031728 0.000002412 12 1 -0.000096149 -0.000094168 -0.000144754 13 1 0.000020588 0.000015014 -0.000020338 14 1 0.000074452 0.000028989 0.000076789 15 1 -0.000109889 -0.000062023 -0.000073914 16 1 0.000054502 0.000038827 -0.000021825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412587 RMS 0.000153631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312613 RMS 0.000089362 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08149 0.00605 0.01329 0.01638 0.01936 Eigenvalues --- 0.02209 0.03993 0.04060 0.05230 0.05317 Eigenvalues --- 0.06260 0.06399 0.06563 0.06939 0.07346 Eigenvalues --- 0.07834 0.07892 0.08276 0.08509 0.08670 Eigenvalues --- 0.09395 0.09838 0.13210 0.14938 0.15124 Eigenvalues --- 0.15901 0.19291 0.23915 0.34423 0.34447 Eigenvalues --- 0.34447 0.34452 0.34453 0.34454 0.34461 Eigenvalues --- 0.34479 0.34618 0.35197 0.38061 0.38658 Eigenvalues --- 0.40204 0.454151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57534 -0.56929 0.15353 0.15277 -0.14235 R13 D20 D17 D33 D36 1 -0.13902 -0.11336 -0.11228 -0.11161 0.10931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04111 -0.14235 -0.00032 -0.08149 2 R2 -0.60774 0.57534 0.00007 0.00605 3 R3 0.00381 0.00020 -0.00002 0.01329 4 R4 0.00287 -0.00352 -0.00004 0.01638 5 R5 -0.04585 0.15277 -0.00001 0.01936 6 R6 0.00002 -0.00084 -0.00007 0.02209 7 R7 0.60910 -0.56929 0.00003 0.03993 8 R8 -0.00376 0.00585 0.00000 0.04060 9 R9 -0.00282 0.00776 -0.00001 0.05230 10 R10 -0.04104 0.15353 0.00020 0.05317 11 R11 -0.00282 0.00972 -0.00001 0.06260 12 R12 -0.00376 0.00485 -0.00001 0.06399 13 R13 0.04597 -0.13902 0.00001 0.06563 14 R14 0.00002 0.00024 -0.00011 0.06939 15 R15 0.00287 -0.00337 0.00001 0.07346 16 R16 0.00381 -0.00048 0.00000 0.07834 17 A1 0.12371 -0.10183 -0.00001 0.07892 18 A2 -0.03711 0.03813 0.00001 0.08276 19 A3 -0.01492 0.03059 -0.00012 0.08509 20 A4 0.01772 0.00052 0.00003 0.08670 21 A5 -0.00519 -0.06867 -0.00004 0.09395 22 A6 -0.02016 0.01872 -0.00008 0.09838 23 A7 -0.00607 -0.01464 -0.00020 0.13210 24 A8 -0.00336 0.01209 0.00000 0.14938 25 A9 0.00899 0.00128 -0.00005 0.15124 26 A10 -0.10799 0.10151 0.00000 0.15901 27 A11 0.03060 -0.05731 0.00004 0.19291 28 A12 0.01631 -0.02253 0.00051 0.23915 29 A13 -0.01078 0.00887 0.00000 0.34423 30 A14 -0.00829 0.08636 0.00000 0.34447 31 A15 0.01991 -0.01964 0.00001 0.34447 32 A16 -0.12411 0.10237 -0.00001 0.34452 33 A17 0.00578 0.09080 0.00000 0.34453 34 A18 -0.01780 0.00423 -0.00001 0.34454 35 A19 0.01495 -0.02347 0.00002 0.34461 36 A20 0.03679 -0.05725 0.00008 0.34479 37 A21 0.02011 -0.01904 0.00001 0.34618 38 A22 0.00619 -0.01729 -0.00012 0.35197 39 A23 0.00336 0.00477 -0.00009 0.38061 40 A24 -0.00896 0.00862 -0.00041 0.38658 41 A25 0.10747 -0.09142 0.00005 0.40204 42 A26 0.00878 -0.07553 0.00000 0.45415 43 A27 0.01089 0.00580 0.000001000.00000 44 A28 -0.01626 0.03737 0.000001000.00000 45 A29 -0.03087 0.02704 0.000001000.00000 46 A30 -0.01993 0.01863 0.000001000.00000 47 D1 0.05233 -0.03992 0.000001000.00000 48 D2 0.05170 -0.03663 0.000001000.00000 49 D3 0.14388 -0.09281 0.000001000.00000 50 D4 0.14325 -0.08952 0.000001000.00000 51 D5 -0.01020 0.09215 0.000001000.00000 52 D6 -0.01083 0.09544 0.000001000.00000 53 D7 -0.00209 -0.00696 0.000001000.00000 54 D8 -0.00547 -0.00889 0.000001000.00000 55 D9 0.01167 -0.01141 0.000001000.00000 56 D10 -0.01846 -0.00827 0.000001000.00000 57 D11 -0.02185 -0.01019 0.000001000.00000 58 D12 -0.00471 -0.01271 0.000001000.00000 59 D13 0.00129 -0.01177 0.000001000.00000 60 D14 -0.00209 -0.01369 0.000001000.00000 61 D15 0.01505 -0.01621 0.000001000.00000 62 D16 0.06487 -0.05719 0.000001000.00000 63 D17 0.13958 -0.11228 0.000001000.00000 64 D18 -0.00405 0.09859 0.000001000.00000 65 D19 0.06298 -0.05827 0.000001000.00000 66 D20 0.13769 -0.11336 0.000001000.00000 67 D21 -0.00595 0.09752 0.000001000.00000 68 D22 0.00216 -0.00405 0.000001000.00000 69 D23 -0.00137 0.01492 0.000001000.00000 70 D24 0.01842 0.01657 0.000001000.00000 71 D25 -0.01158 -0.02314 0.000001000.00000 72 D26 -0.01511 -0.00417 0.000001000.00000 73 D27 0.00468 -0.00251 0.000001000.00000 74 D28 0.00565 -0.02256 0.000001000.00000 75 D29 0.00211 -0.00358 0.000001000.00000 76 D30 0.02191 -0.00193 0.000001000.00000 77 D31 -0.05137 0.04978 0.000001000.00000 78 D32 -0.05122 0.05941 0.000001000.00000 79 D33 0.01100 -0.11161 0.000001000.00000 80 D34 0.01115 -0.10198 0.000001000.00000 81 D35 -0.14310 0.09968 0.000001000.00000 82 D36 -0.14295 0.10931 0.000001000.00000 83 D37 -0.06575 0.05396 0.000001000.00000 84 D38 0.00329 -0.07786 0.000001000.00000 85 D39 -0.14030 0.09822 0.000001000.00000 86 D40 -0.06337 0.04354 0.000001000.00000 87 D41 0.00566 -0.08828 0.000001000.00000 88 D42 -0.13792 0.08780 0.000001000.00000 RFO step: Lambda0=1.237715504D-06 Lambda=-4.30882799D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178637 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61077 0.00027 0.00000 0.00016 0.00016 2.61093 R2 4.04057 -0.00009 0.00000 0.00174 0.00174 4.04231 R3 2.02939 0.00003 0.00000 0.00015 0.00015 2.02954 R4 2.02991 0.00005 0.00000 0.00021 0.00021 2.03012 R5 2.61043 -0.00018 0.00000 0.00052 0.00052 2.61095 R6 2.03414 -0.00007 0.00000 -0.00021 -0.00021 2.03393 R7 4.04691 0.00007 0.00000 -0.00473 -0.00473 4.04219 R8 2.02944 0.00000 0.00000 0.00007 0.00007 2.02951 R9 2.03003 -0.00001 0.00000 0.00005 0.00005 2.03008 R10 2.61047 -0.00015 0.00000 0.00066 0.00066 2.61113 R11 2.03006 -0.00002 0.00000 -0.00001 -0.00001 2.03005 R12 2.02943 0.00001 0.00000 0.00011 0.00011 2.02954 R13 2.61074 0.00026 0.00000 0.00005 0.00005 2.61080 R14 2.03420 -0.00008 0.00000 -0.00026 -0.00026 2.03394 R15 2.02993 0.00005 0.00000 0.00020 0.00020 2.03012 R16 2.02937 0.00003 0.00000 0.00016 0.00016 2.02954 A1 1.80487 -0.00004 0.00000 -0.00062 -0.00062 1.80425 A2 2.08860 0.00000 0.00000 -0.00027 -0.00027 2.08833 A3 2.07341 -0.00001 0.00000 0.00045 0.00045 2.07386 A4 1.76558 -0.00001 0.00000 -0.00052 -0.00052 1.76506 A5 1.59417 0.00010 0.00000 0.00103 0.00103 1.59520 A6 2.00153 -0.00002 0.00000 -0.00007 -0.00007 2.00147 A7 2.12193 0.00031 0.00000 0.00140 0.00140 2.12334 A8 2.05078 -0.00015 0.00000 -0.00047 -0.00048 2.05031 A9 2.05048 -0.00015 0.00000 -0.00051 -0.00051 2.04997 A10 1.80384 -0.00008 0.00000 0.00017 0.00017 1.80401 A11 2.08820 0.00004 0.00000 0.00012 0.00012 2.08833 A12 2.07436 0.00002 0.00000 -0.00012 -0.00012 2.07424 A13 1.76275 0.00005 0.00000 0.00032 0.00032 1.76308 A14 1.59631 -0.00006 0.00000 -0.00023 -0.00023 1.59608 A15 2.00198 -0.00001 0.00000 -0.00016 -0.00016 2.00182 A16 1.80383 -0.00005 0.00000 0.00054 0.00054 1.80437 A17 1.59620 -0.00008 0.00000 -0.00051 -0.00051 1.59569 A18 1.76291 0.00004 0.00000 0.00051 0.00051 1.76342 A19 2.07497 0.00001 0.00000 0.00018 0.00018 2.07515 A20 2.08771 0.00004 0.00000 -0.00033 -0.00033 2.08738 A21 2.00186 0.00000 0.00000 -0.00013 -0.00013 2.00173 A22 2.12234 0.00031 0.00000 0.00158 0.00158 2.12391 A23 2.05008 -0.00014 0.00000 -0.00038 -0.00038 2.04970 A24 2.05059 -0.00015 0.00000 -0.00076 -0.00076 2.04983 A25 1.80524 -0.00010 0.00000 -0.00113 -0.00113 1.80411 A26 1.59424 0.00012 0.00000 0.00142 0.00142 1.59566 A27 1.76490 0.00003 0.00000 -0.00029 -0.00030 1.76460 A28 2.07354 0.00000 0.00000 0.00047 0.00047 2.07401 A29 2.08851 0.00001 0.00000 -0.00027 -0.00027 2.08824 A30 2.00161 -0.00002 0.00000 -0.00012 -0.00012 2.00149 D1 1.13107 -0.00003 0.00000 -0.00141 -0.00141 1.12965 D2 -1.63608 -0.00003 0.00000 -0.00254 -0.00254 -1.63862 D3 3.07531 -0.00007 0.00000 -0.00263 -0.00263 3.07269 D4 0.30817 -0.00008 0.00000 -0.00375 -0.00375 0.30442 D5 -0.59889 -0.00012 0.00000 -0.00241 -0.00241 -0.60131 D6 2.91715 -0.00012 0.00000 -0.00354 -0.00354 2.91361 D7 0.00095 0.00000 0.00000 0.00184 0.00184 0.00279 D8 -2.09473 -0.00001 0.00000 0.00113 0.00113 -2.09361 D9 2.17280 -0.00002 0.00000 0.00096 0.00096 2.17375 D10 -2.17112 0.00002 0.00000 0.00260 0.00260 -2.16852 D11 2.01638 0.00001 0.00000 0.00190 0.00190 2.01827 D12 0.00072 0.00000 0.00000 0.00173 0.00173 0.00245 D13 2.09643 0.00002 0.00000 0.00250 0.00250 2.09892 D14 0.00074 0.00000 0.00000 0.00179 0.00179 0.00253 D15 -2.01492 0.00000 0.00000 0.00162 0.00162 -2.01330 D16 -1.13184 0.00004 0.00000 -0.00094 -0.00094 -1.13279 D17 -3.07166 0.00002 0.00000 -0.00153 -0.00152 -3.07318 D18 0.60035 -0.00007 0.00000 -0.00116 -0.00116 0.59920 D19 1.63536 0.00005 0.00000 0.00019 0.00019 1.63555 D20 -0.30445 0.00002 0.00000 -0.00039 -0.00039 -0.30484 D21 -2.91562 -0.00007 0.00000 -0.00002 -0.00002 -2.91565 D22 0.00172 0.00000 0.00000 0.00204 0.00204 0.00376 D23 2.09923 -0.00002 0.00000 0.00217 0.00217 2.10140 D24 -2.16783 -0.00004 0.00000 0.00198 0.00198 -2.16585 D25 2.17176 0.00003 0.00000 0.00238 0.00238 2.17413 D26 -2.01392 0.00001 0.00000 0.00251 0.00251 -2.01141 D27 0.00220 -0.00001 0.00000 0.00232 0.00232 0.00452 D28 -2.09518 0.00001 0.00000 0.00220 0.00220 -2.09298 D29 0.00233 -0.00001 0.00000 0.00233 0.00233 0.00466 D30 2.01845 -0.00003 0.00000 0.00214 0.00214 2.02059 D31 1.12955 -0.00001 0.00000 -0.00089 -0.00089 1.12865 D32 -1.63703 -0.00003 0.00000 -0.00204 -0.00204 -1.63908 D33 -0.60272 0.00011 0.00000 -0.00067 -0.00067 -0.60339 D34 2.91388 0.00008 0.00000 -0.00182 -0.00182 2.91207 D35 3.06931 0.00003 0.00000 -0.00004 -0.00004 3.06927 D36 0.30273 0.00000 0.00000 -0.00119 -0.00119 0.30154 D37 -1.13156 0.00003 0.00000 -0.00022 -0.00022 -1.13178 D38 0.59875 0.00011 0.00000 0.00095 0.00095 0.59969 D39 -3.07518 0.00006 0.00000 0.00107 0.00107 -3.07411 D40 1.63491 0.00006 0.00000 0.00101 0.00101 1.63592 D41 -2.91796 0.00014 0.00000 0.00218 0.00218 -2.91579 D42 -0.30870 0.00009 0.00000 0.00230 0.00230 -0.30640 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.006427 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-1.534783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.741036 -1.719650 -0.594811 2 6 0 -5.477189 -0.551529 -0.644901 3 6 0 -4.929901 0.631435 -1.103207 4 6 0 -3.413762 1.067065 0.341445 5 6 0 -3.504679 0.011676 1.228646 6 6 0 -3.220558 -1.284992 0.845663 7 1 0 -5.178316 -2.605632 -0.173782 8 1 0 -6.345595 -0.484374 -0.012606 9 1 0 -4.122243 0.147693 2.099606 10 1 0 -2.446943 -1.452971 0.119433 11 1 0 -3.361800 -2.088342 1.544319 12 1 0 -4.004944 -1.901003 -1.355984 13 1 0 -5.511021 1.533967 -1.069369 14 1 0 -4.203911 0.594451 -1.894178 15 1 0 -2.650216 1.045955 -0.413924 16 1 0 -3.706384 2.051326 0.656164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381643 0.000000 3 C 2.412828 1.381655 0.000000 4 C 3.225525 2.801866 2.139034 0.000000 5 C 2.801975 2.778160 2.802302 1.381752 0.000000 6 C 2.139099 2.802165 3.223761 2.413242 1.381574 7 H 1.073984 2.128525 3.377002 4.107044 3.408543 8 H 2.107007 1.076307 2.106806 3.335860 3.139678 9 H 3.336129 3.139603 3.338312 2.106733 1.076316 10 H 2.417463 3.252568 3.464777 2.708248 2.119988 11 H 2.571790 3.410184 4.106766 3.377307 2.128413 12 H 1.074293 2.119959 2.707893 3.469898 3.254062 13 H 3.376997 2.128523 1.073969 2.570387 3.409348 14 H 2.707752 2.120188 1.074274 2.417790 3.252781 15 H 3.471717 3.255315 2.417416 1.074258 2.120820 16 H 4.105569 3.406372 2.570694 1.073986 2.128049 6 7 8 9 10 6 C 0.000000 7 H 2.572192 0.000000 8 H 3.338184 2.426572 0.000000 9 H 2.106655 3.723490 3.131173 0.000000 10 H 1.074294 2.979094 4.019341 3.047924 0.000000 11 H 1.073984 2.553271 3.728239 2.426205 1.808580 12 H 2.417019 1.808563 3.047975 4.018957 2.192021 13 H 4.106105 4.248417 2.426306 3.727313 4.441129 14 H 3.464970 3.761615 3.048112 4.019524 3.366527 15 H 2.710196 4.447813 4.019800 3.048208 2.563283 16 H 3.376826 4.954054 3.720546 2.424930 3.762229 11 12 13 14 15 11 H 0.000000 12 H 2.976657 0.000000 13 H 4.956979 3.761574 0.000000 14 H 4.441823 2.560573 1.808739 0.000000 15 H 3.763627 3.377473 2.975226 2.192938 0.000000 16 H 4.247872 4.445085 2.549870 2.978970 1.808688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071949 1.204947 0.176895 2 6 0 -1.388954 -0.002865 -0.414404 3 6 0 -1.067218 -1.207874 0.180080 4 6 0 1.071812 -1.205094 0.176976 5 6 0 1.389200 0.002956 -0.413888 6 6 0 1.067146 1.208141 0.179877 7 1 0 -1.279921 2.121651 -0.342569 8 1 0 -1.565303 -0.004795 -1.476164 9 1 0 1.565856 0.004540 -1.475606 10 1 0 1.092254 1.280820 1.251416 11 1 0 1.273338 2.126815 -0.336811 12 1 0 -1.099765 1.280254 1.248184 13 1 0 -1.272010 -2.126755 -0.336764 14 1 0 -1.092725 -1.280306 1.251606 15 1 0 1.100209 -1.282448 1.248069 16 1 0 1.277842 -2.121047 -0.344585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338002 3.7614810 2.3811888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8474168699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000001 0.000109 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801147 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093380 0.000137931 -0.000081704 2 6 0.000109289 0.000000045 -0.000287834 3 6 -0.000127126 -0.000171392 0.000144764 4 6 -0.000117635 -0.000148982 0.000204879 5 6 0.000218455 0.000073913 -0.000156970 6 6 0.000089869 0.000163654 0.000089605 7 1 0.000011923 0.000056056 0.000036137 8 1 -0.000031835 -0.000013278 0.000011695 9 1 -0.000021782 -0.000001927 0.000029468 10 1 -0.000001106 -0.000006623 0.000026868 11 1 -0.000064949 0.000025219 -0.000039266 12 1 -0.000014843 -0.000014087 0.000024284 13 1 -0.000003945 -0.000040803 -0.000013563 14 1 -0.000033692 0.000000015 -0.000006384 15 1 -0.000022140 -0.000056088 0.000012514 16 1 0.000102897 -0.000003652 0.000005506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287834 RMS 0.000094354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268495 RMS 0.000058932 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08058 0.00159 0.01384 0.01653 0.01936 Eigenvalues --- 0.02263 0.03702 0.04054 0.04929 0.05236 Eigenvalues --- 0.06261 0.06397 0.06570 0.06924 0.07387 Eigenvalues --- 0.07835 0.07928 0.08274 0.08566 0.08667 Eigenvalues --- 0.09500 0.09805 0.13685 0.14947 0.15149 Eigenvalues --- 0.15899 0.19293 0.24115 0.34424 0.34447 Eigenvalues --- 0.34447 0.34452 0.34453 0.34454 0.34466 Eigenvalues --- 0.34490 0.34618 0.35261 0.38047 0.38499 Eigenvalues --- 0.40215 0.457941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.56962 -0.56814 -0.15580 -0.15486 0.13898 R13 D33 D20 D17 D36 1 0.13560 0.11469 0.10978 0.10907 -0.10902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04107 0.13898 0.00003 -0.08058 2 R2 -0.60838 -0.56814 0.00004 0.00159 3 R3 0.00379 -0.00088 -0.00002 0.01384 4 R4 0.00285 0.00304 -0.00001 0.01653 5 R5 -0.04586 -0.15486 0.00000 0.01936 6 R6 0.00000 0.00198 -0.00001 0.02263 7 R7 0.60861 0.56962 0.00002 0.03702 8 R8 -0.00378 -0.00655 0.00001 0.04054 9 R9 -0.00284 -0.00836 0.00013 0.04929 10 R10 -0.04108 -0.15580 0.00001 0.05236 11 R11 -0.00284 -0.01035 -0.00002 0.06261 12 R12 -0.00378 -0.00554 0.00000 0.06397 13 R13 0.04591 0.13560 0.00003 0.06570 14 R14 0.00000 0.00101 -0.00002 0.06924 15 R15 0.00285 0.00301 0.00001 0.07387 16 R16 0.00379 -0.00022 0.00000 0.07835 17 A1 0.12387 0.10358 -0.00006 0.07928 18 A2 -0.03699 -0.04009 0.00000 0.08274 19 A3 -0.01500 -0.02988 -0.00006 0.08566 20 A4 0.01779 -0.00062 -0.00001 0.08667 21 A5 -0.00546 0.06994 0.00010 0.09500 22 A6 -0.02016 -0.01886 -0.00001 0.09805 23 A7 -0.00623 0.00980 0.00018 0.13685 24 A8 -0.00329 -0.01045 0.00000 0.14947 25 A9 0.00902 0.00166 0.00004 0.15149 26 A10 -0.10774 -0.09864 -0.00002 0.15899 27 A11 0.03066 0.05914 0.00003 0.19293 28 A12 0.01628 0.02028 -0.00005 0.24115 29 A13 -0.01093 -0.00917 -0.00004 0.34424 30 A14 -0.00841 -0.09108 0.00001 0.34447 31 A15 0.01991 0.02098 0.00000 0.34447 32 A16 -0.12397 -0.09983 -0.00001 0.34452 33 A17 0.00568 -0.09734 0.00000 0.34453 34 A18 -0.01789 -0.00182 0.00000 0.34454 35 A19 0.01501 0.02295 -0.00003 0.34466 36 A20 0.03683 0.05747 -0.00005 0.34490 37 A21 0.02012 0.02007 0.00000 0.34618 38 A22 0.00627 0.01255 0.00009 0.35261 39 A23 0.00327 -0.00224 -0.00001 0.38047 40 A24 -0.00900 -0.00620 -0.00009 0.38499 41 A25 0.10769 0.09259 -0.00004 0.40215 42 A26 0.00847 0.07796 -0.00046 0.45794 43 A27 0.01096 -0.00726 0.000001000.00000 44 A28 -0.01627 -0.03752 0.000001000.00000 45 A29 -0.03083 -0.02795 0.000001000.00000 46 A30 -0.01994 -0.01858 0.000001000.00000 47 D1 0.05184 0.03454 0.000001000.00000 48 D2 0.05140 0.03136 0.000001000.00000 49 D3 0.14354 0.08755 0.000001000.00000 50 D4 0.14310 0.08436 0.000001000.00000 51 D5 -0.01053 -0.10042 0.000001000.00000 52 D6 -0.01097 -0.10360 0.000001000.00000 53 D7 -0.00202 0.01272 0.000001000.00000 54 D8 -0.00547 0.01383 0.000001000.00000 55 D9 0.01172 0.01590 0.000001000.00000 56 D10 -0.01844 0.01565 0.000001000.00000 57 D11 -0.02189 0.01676 0.000001000.00000 58 D12 -0.00470 0.01883 0.000001000.00000 59 D13 0.00135 0.01903 0.000001000.00000 60 D14 -0.00210 0.02014 0.000001000.00000 61 D15 0.01509 0.02221 0.000001000.00000 62 D16 0.06511 0.05647 0.000001000.00000 63 D17 0.13984 0.10907 0.000001000.00000 64 D18 -0.00379 -0.10393 0.000001000.00000 65 D19 0.06304 0.05719 0.000001000.00000 66 D20 0.13777 0.10978 0.000001000.00000 67 D21 -0.00586 -0.10321 0.000001000.00000 68 D22 0.00207 0.00903 0.000001000.00000 69 D23 -0.00138 -0.01196 0.000001000.00000 70 D24 0.01840 -0.01378 0.000001000.00000 71 D25 -0.01163 0.03108 0.000001000.00000 72 D26 -0.01508 0.01009 0.000001000.00000 73 D27 0.00470 0.00827 0.000001000.00000 74 D28 0.00556 0.03075 0.000001000.00000 75 D29 0.00210 0.00975 0.000001000.00000 76 D30 0.02188 0.00794 0.000001000.00000 77 D31 -0.05167 -0.05316 0.000001000.00000 78 D32 -0.05132 -0.06405 0.000001000.00000 79 D33 0.01073 0.11469 0.000001000.00000 80 D34 0.01108 0.10380 0.000001000.00000 81 D35 -0.14339 -0.09813 0.000001000.00000 82 D36 -0.14303 -0.10902 0.000001000.00000 83 D37 -0.06523 -0.05505 0.000001000.00000 84 D38 0.00367 0.08039 0.000001000.00000 85 D39 -0.13993 -0.09782 0.000001000.00000 86 D40 -0.06308 -0.04336 0.000001000.00000 87 D41 0.00582 0.09209 0.000001000.00000 88 D42 -0.13778 -0.08612 0.000001000.00000 RFO step: Lambda0=1.270075740D-08 Lambda=-2.38757002D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307848 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61093 -0.00018 0.00000 -0.00069 -0.00069 2.61024 R2 4.04231 0.00011 0.00000 0.00116 0.00116 4.04347 R3 2.02954 -0.00004 0.00000 -0.00017 -0.00017 2.02936 R4 2.03012 -0.00002 0.00000 -0.00006 -0.00006 2.03006 R5 2.61095 -0.00026 0.00000 -0.00088 -0.00088 2.61007 R6 2.03393 0.00003 0.00000 0.00040 0.00040 2.03432 R7 4.04219 0.00015 0.00000 -0.00061 -0.00061 4.04158 R8 2.02951 -0.00003 0.00000 -0.00020 -0.00020 2.02931 R9 2.03008 -0.00002 0.00000 -0.00008 -0.00008 2.03001 R10 2.61113 -0.00027 0.00000 -0.00094 -0.00094 2.61019 R11 2.03005 -0.00002 0.00000 -0.00014 -0.00014 2.02991 R12 2.02954 -0.00003 0.00000 -0.00016 -0.00016 2.02938 R13 2.61080 -0.00017 0.00000 -0.00079 -0.00079 2.61001 R14 2.03394 0.00004 0.00000 0.00042 0.00042 2.03436 R15 2.03012 -0.00002 0.00000 0.00000 0.00000 2.03012 R16 2.02954 -0.00004 0.00000 -0.00016 -0.00016 2.02938 A1 1.80425 0.00005 0.00000 0.00138 0.00137 1.80563 A2 2.08833 -0.00003 0.00000 -0.00163 -0.00163 2.08670 A3 2.07386 0.00002 0.00000 0.00160 0.00160 2.07546 A4 1.76506 -0.00002 0.00000 -0.00133 -0.00132 1.76374 A5 1.59520 -0.00004 0.00000 -0.00003 -0.00003 1.59517 A6 2.00147 0.00001 0.00000 0.00009 0.00009 2.00156 A7 2.12334 -0.00005 0.00000 -0.00058 -0.00058 2.12275 A8 2.05031 0.00001 0.00000 -0.00015 -0.00015 2.05015 A9 2.04997 0.00003 0.00000 0.00027 0.00027 2.05024 A10 1.80401 0.00004 0.00000 0.00121 0.00121 1.80522 A11 2.08833 0.00000 0.00000 0.00033 0.00033 2.08865 A12 2.07424 -0.00002 0.00000 -0.00098 -0.00098 2.07326 A13 1.76308 0.00002 0.00000 0.00025 0.00025 1.76333 A14 1.59608 -0.00002 0.00000 0.00011 0.00011 1.59619 A15 2.00182 0.00000 0.00000 -0.00022 -0.00022 2.00160 A16 1.80437 0.00004 0.00000 0.00146 0.00146 1.80583 A17 1.59569 -0.00004 0.00000 -0.00113 -0.00113 1.59456 A18 1.76342 0.00005 0.00000 0.00169 0.00169 1.76511 A19 2.07515 -0.00003 0.00000 -0.00054 -0.00054 2.07461 A20 2.08738 -0.00001 0.00000 -0.00027 -0.00028 2.08710 A21 2.00173 0.00001 0.00000 -0.00028 -0.00028 2.00145 A22 2.12391 -0.00005 0.00000 -0.00085 -0.00085 2.12306 A23 2.04970 0.00001 0.00000 0.00039 0.00039 2.05009 A24 2.04983 0.00003 0.00000 0.00028 0.00028 2.05011 A25 1.80411 0.00003 0.00000 0.00057 0.00057 1.80468 A26 1.59566 -0.00003 0.00000 0.00101 0.00101 1.59667 A27 1.76460 -0.00002 0.00000 -0.00203 -0.00202 1.76258 A28 2.07401 0.00001 0.00000 0.00048 0.00048 2.07449 A29 2.08824 -0.00001 0.00000 -0.00038 -0.00038 2.08786 A30 2.00149 0.00001 0.00000 0.00016 0.00016 2.00166 D1 1.12965 -0.00005 0.00000 -0.00469 -0.00469 1.12496 D2 -1.63862 -0.00001 0.00000 -0.00334 -0.00334 -1.64196 D3 3.07269 -0.00005 0.00000 -0.00615 -0.00616 3.06653 D4 0.30442 -0.00001 0.00000 -0.00480 -0.00480 0.29961 D5 -0.60131 -0.00004 0.00000 -0.00600 -0.00600 -0.60731 D6 2.91361 0.00000 0.00000 -0.00465 -0.00465 2.90896 D7 0.00279 -0.00001 0.00000 0.00471 0.00471 0.00750 D8 -2.09361 -0.00002 0.00000 0.00382 0.00382 -2.08979 D9 2.17375 -0.00002 0.00000 0.00366 0.00367 2.17742 D10 -2.16852 0.00001 0.00000 0.00652 0.00652 -2.16200 D11 2.01827 0.00000 0.00000 0.00563 0.00563 2.02390 D12 0.00245 0.00000 0.00000 0.00548 0.00548 0.00792 D13 2.09892 0.00001 0.00000 0.00659 0.00659 2.10552 D14 0.00253 0.00000 0.00000 0.00570 0.00570 0.00823 D15 -2.01330 0.00000 0.00000 0.00555 0.00555 -2.00775 D16 -1.13279 0.00007 0.00000 0.00039 0.00039 -1.13240 D17 -3.07318 0.00001 0.00000 -0.00093 -0.00093 -3.07411 D18 0.59920 0.00006 0.00000 0.00092 0.00092 0.60012 D19 1.63555 0.00002 0.00000 -0.00105 -0.00105 1.63450 D20 -0.30484 -0.00004 0.00000 -0.00237 -0.00237 -0.30721 D21 -2.91565 0.00001 0.00000 -0.00052 -0.00052 -2.91617 D22 0.00376 -0.00001 0.00000 0.00401 0.00401 0.00777 D23 2.10140 -0.00004 0.00000 0.00336 0.00336 2.10477 D24 -2.16585 -0.00004 0.00000 0.00302 0.00302 -2.16284 D25 2.17413 0.00001 0.00000 0.00496 0.00496 2.17910 D26 -2.01141 -0.00002 0.00000 0.00431 0.00431 -2.00710 D27 0.00452 -0.00002 0.00000 0.00397 0.00397 0.00849 D28 -2.09298 0.00001 0.00000 0.00479 0.00479 -2.08819 D29 0.00466 -0.00002 0.00000 0.00414 0.00414 0.00880 D30 2.02059 -0.00001 0.00000 0.00380 0.00380 2.02439 D31 1.12865 -0.00004 0.00000 -0.00350 -0.00350 1.12515 D32 -1.63908 -0.00001 0.00000 -0.00302 -0.00302 -1.64210 D33 -0.60339 -0.00001 0.00000 -0.00285 -0.00285 -0.60624 D34 2.91207 0.00002 0.00000 -0.00237 -0.00237 2.90970 D35 3.06927 0.00004 0.00000 -0.00050 -0.00050 3.06877 D36 0.30154 0.00007 0.00000 -0.00002 -0.00002 0.30152 D37 -1.13178 0.00005 0.00000 -0.00044 -0.00044 -1.13222 D38 0.59969 0.00005 0.00000 0.00126 0.00126 0.60096 D39 -3.07411 0.00007 0.00000 0.00186 0.00187 -3.07224 D40 1.63592 0.00002 0.00000 -0.00090 -0.00089 1.63503 D41 -2.91579 0.00001 0.00000 0.00080 0.00081 -2.91498 D42 -0.30640 0.00003 0.00000 0.00141 0.00141 -0.30499 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009850 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-1.189681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.742507 -1.719317 -0.594080 2 6 0 -5.477988 -0.551317 -0.646744 3 6 0 -4.928501 0.630557 -1.103827 4 6 0 -3.415534 1.067375 0.343309 5 6 0 -3.503530 0.011464 1.229410 6 6 0 -3.218824 -1.283810 0.843661 7 1 0 -5.180724 -2.602579 -0.168570 8 1 0 -6.347655 -0.483337 -0.015912 9 1 0 -4.119774 0.145565 2.101872 10 1 0 -2.445915 -1.450213 0.116322 11 1 0 -3.359317 -2.088403 1.540908 12 1 0 -4.007750 -1.905235 -1.355399 13 1 0 -5.508957 1.533508 -1.073193 14 1 0 -4.200854 0.591582 -1.893123 15 1 0 -2.651753 1.048436 -0.411771 16 1 0 -3.708916 2.050797 0.659651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381278 0.000000 3 C 2.411710 1.381190 0.000000 4 C 3.225711 2.802515 2.138711 0.000000 5 C 2.802818 2.781217 2.803179 1.381255 0.000000 6 C 2.139715 2.803868 3.221879 2.411870 1.381157 7 H 1.073892 2.127132 3.375128 4.104446 3.405958 8 H 2.106757 1.076518 2.106730 3.336327 3.143995 9 H 3.336726 3.144087 3.341521 2.106711 1.076536 10 H 2.418972 3.253268 3.461445 2.707385 2.119910 11 H 2.570528 3.411337 4.104839 3.375846 2.127738 12 H 1.074263 2.120586 2.709485 3.474584 3.257178 13 H 3.376072 2.128218 1.073866 2.570249 3.411794 14 H 2.705764 2.119139 1.074234 2.417589 3.251617 15 H 3.473464 3.256076 2.416019 1.074182 2.119979 16 H 4.105352 3.406947 2.571833 1.073902 2.127366 6 7 8 9 10 6 C 0.000000 7 H 2.571540 0.000000 8 H 3.342036 2.424091 0.000000 9 H 2.106637 3.719250 3.137512 0.000000 10 H 1.074292 2.981325 4.021929 3.048069 0.000000 11 H 1.073899 2.550337 3.732303 2.425611 1.808600 12 H 2.417527 1.808513 3.048143 4.021325 2.193703 13 H 4.105645 4.246562 2.426709 3.733263 4.438442 14 H 3.459981 3.759906 3.047642 4.020633 3.359555 15 H 2.708699 4.448006 4.020289 3.047731 2.562128 16 H 3.375449 4.950362 3.720371 2.424606 3.761310 11 12 13 14 15 11 H 0.000000 12 H 2.973652 0.000000 13 H 4.957087 3.762740 0.000000 14 H 4.436561 2.561354 1.808492 0.000000 15 H 3.762095 3.384277 2.972607 2.191537 0.000000 16 H 4.246388 4.449710 2.551566 2.981269 1.808388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074847 1.202651 0.174812 2 6 0 -1.390663 -0.006372 -0.413790 3 6 0 -1.064321 -1.209025 0.181872 4 6 0 1.074368 -1.202777 0.174704 5 6 0 1.390525 0.006238 -0.413680 6 6 0 1.064846 1.209064 0.181919 7 1 0 -1.281764 2.116984 -0.349044 8 1 0 -1.568701 -0.010230 -1.475476 9 1 0 1.568744 0.010126 -1.475354 10 1 0 1.088868 1.280318 1.253575 11 1 0 1.268497 2.128957 -0.333428 12 1 0 -1.104820 1.282558 1.245680 13 1 0 -1.268833 -2.129525 -0.331980 14 1 0 -1.087802 -1.278727 1.253585 15 1 0 1.103718 -1.281754 1.245576 16 1 0 1.282653 -2.117381 -0.348155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379241 3.7583257 2.3807618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8590875358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000078 -0.000019 -0.001026 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602798471 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079600 -0.000356070 0.000039109 2 6 -0.000000097 -0.000014075 0.000341146 3 6 0.000015811 0.000329117 -0.000190099 4 6 0.000029708 0.000400135 -0.000192179 5 6 -0.000288691 -0.000162329 0.000105451 6 6 0.000093198 -0.000253271 0.000215345 7 1 0.000007629 -0.000133336 -0.000096969 8 1 0.000108811 0.000006626 -0.000044813 9 1 0.000041697 -0.000043270 -0.000117427 10 1 -0.000069140 0.000005896 -0.000039806 11 1 0.000037163 -0.000055982 0.000009616 12 1 0.000058444 0.000103946 0.000075959 13 1 -0.000033337 0.000047473 0.000017554 14 1 0.000028261 0.000066491 -0.000034163 15 1 0.000009666 -0.000025878 -0.000056850 16 1 0.000040478 0.000084525 -0.000031875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400135 RMS 0.000140480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514091 RMS 0.000106357 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07866 0.00308 0.01387 0.01462 0.01936 Eigenvalues --- 0.02258 0.03514 0.04060 0.05006 0.05241 Eigenvalues --- 0.06260 0.06397 0.06571 0.06930 0.07409 Eigenvalues --- 0.07836 0.07929 0.08279 0.08565 0.08670 Eigenvalues --- 0.09583 0.09808 0.13710 0.14943 0.15153 Eigenvalues --- 0.15916 0.19297 0.24150 0.34415 0.34447 Eigenvalues --- 0.34447 0.34452 0.34453 0.34454 0.34471 Eigenvalues --- 0.34491 0.34618 0.35290 0.38050 0.38444 Eigenvalues --- 0.40229 0.461001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.57600 -0.56118 0.14784 0.14769 -0.14266 R13 D33 D20 D34 D17 1 -0.13872 -0.12167 -0.11117 -0.10919 -0.10796 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04108 -0.14266 0.00010 -0.07866 2 R2 -0.60872 0.57600 -0.00010 0.00308 3 R3 0.00378 -0.00022 -0.00004 0.01387 4 R4 0.00284 -0.00292 0.00003 0.01462 5 R5 -0.04586 0.14784 0.00000 0.01936 6 R6 -0.00001 -0.00007 0.00004 0.02258 7 R7 0.60824 -0.56118 -0.00001 0.03514 8 R8 -0.00379 0.00551 -0.00001 0.04060 9 R9 -0.00285 0.00792 -0.00018 0.05006 10 R10 -0.04112 0.14769 0.00005 0.05241 11 R11 -0.00285 0.00961 -0.00002 0.06260 12 R12 -0.00379 0.00464 0.00002 0.06397 13 R13 0.04584 -0.13872 0.00004 0.06571 14 R14 -0.00001 0.00104 -0.00003 0.06930 15 R15 0.00284 -0.00278 0.00001 0.07409 16 R16 0.00378 -0.00060 -0.00001 0.07836 17 A1 0.12403 -0.10072 0.00000 0.07929 18 A2 -0.03684 0.03589 0.00001 0.08279 19 A3 -0.01515 0.03467 0.00000 0.08565 20 A4 0.01786 -0.00538 0.00002 0.08670 21 A5 -0.00569 -0.07044 -0.00009 0.09583 22 A6 -0.02015 0.02037 -0.00003 0.09808 23 A7 -0.00655 -0.01221 -0.00021 0.13710 24 A8 -0.00313 0.01098 -0.00003 0.14943 25 A9 0.00913 -0.00065 -0.00009 0.15153 26 A10 -0.10767 0.10070 0.00002 0.15916 27 A11 0.03088 -0.05982 -0.00002 0.19297 28 A12 0.01629 -0.02075 0.00047 0.24150 29 A13 -0.01096 0.00756 0.00009 0.34415 30 A14 -0.00852 0.09217 0.00000 0.34447 31 A15 0.01995 -0.02093 0.00000 0.34447 32 A16 -0.12391 0.10234 -0.00001 0.34452 33 A17 0.00549 0.09677 0.00000 0.34453 34 A18 -0.01783 0.00221 -0.00001 0.34454 35 A19 0.01513 -0.02260 0.00009 0.34471 36 A20 0.03701 -0.05964 0.00003 0.34491 37 A21 0.02018 -0.01982 0.00001 0.34618 38 A22 0.00650 -0.01464 -0.00029 0.35290 39 A23 0.00312 0.00258 0.00000 0.38050 40 A24 -0.00913 0.00733 0.00015 0.38444 41 A25 0.10786 -0.09135 0.00014 0.40229 42 A26 0.00827 -0.07664 0.00071 0.46100 43 A27 0.01097 0.00113 0.000001000.00000 44 A28 -0.01628 0.04082 0.000001000.00000 45 A29 -0.03077 0.02547 0.000001000.00000 46 A30 -0.01992 0.01971 0.000001000.00000 47 D1 0.05168 -0.04119 0.000001000.00000 48 D2 0.05134 -0.03561 0.000001000.00000 49 D3 0.14334 -0.10141 0.000001000.00000 50 D4 0.14299 -0.09583 0.000001000.00000 51 D5 -0.01075 0.09140 0.000001000.00000 52 D6 -0.01109 0.09698 0.000001000.00000 53 D7 -0.00184 -0.00652 0.000001000.00000 54 D8 -0.00545 -0.01139 0.000001000.00000 55 D9 0.01177 -0.01431 0.000001000.00000 56 D10 -0.01833 -0.00359 0.000001000.00000 57 D11 -0.02194 -0.00845 0.000001000.00000 58 D12 -0.00471 -0.01137 0.000001000.00000 59 D13 0.00150 -0.00778 0.000001000.00000 60 D14 -0.00212 -0.01264 0.000001000.00000 61 D15 0.01511 -0.01556 0.000001000.00000 62 D16 0.06526 -0.05622 0.000001000.00000 63 D17 0.13998 -0.10796 0.000001000.00000 64 D18 -0.00361 0.10640 0.000001000.00000 65 D19 0.06309 -0.05942 0.000001000.00000 66 D20 0.13781 -0.11117 0.000001000.00000 67 D21 -0.00577 0.10320 0.000001000.00000 68 D22 0.00183 -0.00191 0.000001000.00000 69 D23 -0.00146 0.01973 0.000001000.00000 70 D24 0.01837 0.02184 0.000001000.00000 71 D25 -0.01180 -0.02444 0.000001000.00000 72 D26 -0.01508 -0.00280 0.000001000.00000 73 D27 0.00474 -0.00069 0.000001000.00000 74 D28 0.00540 -0.02398 0.000001000.00000 75 D29 0.00212 -0.00234 0.000001000.00000 76 D30 0.02194 -0.00022 0.000001000.00000 77 D31 -0.05198 0.04702 0.000001000.00000 78 D32 -0.05147 0.05950 0.000001000.00000 79 D33 0.01048 -0.12167 0.000001000.00000 80 D34 0.01098 -0.10919 0.000001000.00000 81 D35 -0.14359 0.09316 0.000001000.00000 82 D36 -0.14309 0.10564 0.000001000.00000 83 D37 -0.06496 0.05503 0.000001000.00000 84 D38 0.00392 -0.07714 0.000001000.00000 85 D39 -0.13971 0.10563 0.000001000.00000 86 D40 -0.06297 0.04158 0.000001000.00000 87 D41 0.00591 -0.09059 0.000001000.00000 88 D42 -0.13771 0.09218 0.000001000.00000 RFO step: Lambda0=1.154665257D-07 Lambda=-7.21551689D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00410347 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61024 0.00031 0.00000 0.00021 0.00021 2.61044 R2 4.04347 -0.00004 0.00000 0.00049 0.00049 4.04397 R3 2.02936 0.00007 0.00000 0.00004 0.00004 2.02940 R4 2.03006 -0.00003 0.00000 0.00002 0.00002 2.03008 R5 2.61007 0.00042 0.00000 0.00044 0.00044 2.61052 R6 2.03432 -0.00011 0.00000 -0.00017 -0.00017 2.03415 R7 4.04158 -0.00012 0.00000 0.00243 0.00243 4.04401 R8 2.02931 0.00006 0.00000 0.00008 0.00008 2.02940 R9 2.03001 0.00004 0.00000 0.00001 0.00001 2.03001 R10 2.61019 0.00051 0.00000 0.00029 0.00029 2.61048 R11 2.02991 0.00005 0.00000 0.00007 0.00007 2.02998 R12 2.02938 0.00006 0.00000 0.00005 0.00005 2.02943 R13 2.61001 0.00024 0.00000 0.00043 0.00043 2.61044 R14 2.03436 -0.00012 0.00000 -0.00018 -0.00018 2.03418 R15 2.03012 -0.00002 0.00000 -0.00003 -0.00003 2.03008 R16 2.02938 0.00004 0.00000 0.00004 0.00004 2.02942 A1 1.80563 -0.00010 0.00000 -0.00132 -0.00133 1.80430 A2 2.08670 0.00007 0.00000 0.00149 0.00150 2.08819 A3 2.07546 -0.00003 0.00000 -0.00132 -0.00132 2.07413 A4 1.76374 0.00005 0.00000 0.00086 0.00087 1.76460 A5 1.59517 -0.00001 0.00000 -0.00019 -0.00019 1.59498 A6 2.00156 -0.00002 0.00000 0.00011 0.00011 2.00167 A7 2.12275 0.00027 0.00000 -0.00023 -0.00023 2.12252 A8 2.05015 -0.00013 0.00000 0.00032 0.00033 2.05048 A9 2.05024 -0.00011 0.00000 0.00014 0.00014 2.05037 A10 1.80522 -0.00009 0.00000 -0.00094 -0.00094 1.80428 A11 2.08865 0.00002 0.00000 -0.00020 -0.00020 2.08845 A12 2.07326 0.00002 0.00000 0.00067 0.00067 2.07393 A13 1.76333 0.00003 0.00000 0.00006 0.00006 1.76339 A14 1.59619 0.00002 0.00000 -0.00066 -0.00066 1.59553 A15 2.00160 -0.00002 0.00000 0.00036 0.00036 2.00196 A16 1.80583 -0.00009 0.00000 -0.00150 -0.00151 1.80432 A17 1.59456 0.00003 0.00000 0.00069 0.00069 1.59526 A18 1.76511 0.00002 0.00000 -0.00128 -0.00128 1.76383 A19 2.07461 0.00002 0.00000 -0.00001 -0.00001 2.07460 A20 2.08710 0.00003 0.00000 0.00069 0.00069 2.08779 A21 2.00145 -0.00003 0.00000 0.00042 0.00042 2.00187 A22 2.12306 0.00026 0.00000 -0.00009 -0.00009 2.12297 A23 2.05009 -0.00010 0.00000 -0.00009 -0.00008 2.05000 A24 2.05011 -0.00014 0.00000 0.00023 0.00023 2.05034 A25 1.80468 -0.00009 0.00000 -0.00035 -0.00035 1.80433 A26 1.59667 -0.00001 0.00000 -0.00152 -0.00152 1.59515 A27 1.76258 0.00003 0.00000 0.00168 0.00168 1.76426 A28 2.07449 -0.00003 0.00000 -0.00023 -0.00023 2.07426 A29 2.08786 0.00007 0.00000 0.00025 0.00025 2.08812 A30 2.00166 -0.00001 0.00000 0.00004 0.00004 2.00169 D1 1.12496 0.00006 0.00000 0.00557 0.00557 1.13053 D2 -1.64196 0.00000 0.00000 0.00484 0.00484 -1.63712 D3 3.06653 0.00009 0.00000 0.00643 0.00642 3.07296 D4 0.29961 0.00003 0.00000 0.00570 0.00570 0.30531 D5 -0.60731 0.00014 0.00000 0.00702 0.00702 -0.60029 D6 2.90896 0.00007 0.00000 0.00630 0.00630 2.91526 D7 0.00750 -0.00001 0.00000 -0.00633 -0.00633 0.00117 D8 -2.08979 0.00003 0.00000 -0.00559 -0.00559 -2.09538 D9 2.17742 0.00004 0.00000 -0.00548 -0.00548 2.17194 D10 -2.16200 -0.00007 0.00000 -0.00781 -0.00781 -2.16981 D11 2.02390 -0.00003 0.00000 -0.00707 -0.00707 2.01683 D12 0.00792 -0.00002 0.00000 -0.00696 -0.00696 0.00096 D13 2.10552 -0.00006 0.00000 -0.00798 -0.00798 2.09753 D14 0.00823 -0.00002 0.00000 -0.00724 -0.00724 0.00099 D15 -2.00775 -0.00001 0.00000 -0.00714 -0.00714 -2.01488 D16 -1.13240 -0.00003 0.00000 0.00037 0.00037 -1.13203 D17 -3.07411 -0.00001 0.00000 0.00105 0.00106 -3.07306 D18 0.60012 -0.00005 0.00000 -0.00075 -0.00075 0.59937 D19 1.63450 0.00003 0.00000 0.00113 0.00114 1.63564 D20 -0.30721 0.00005 0.00000 0.00182 0.00182 -0.30539 D21 -2.91617 0.00001 0.00000 0.00002 0.00001 -2.91615 D22 0.00777 -0.00002 0.00000 -0.00591 -0.00591 0.00186 D23 2.10477 -0.00001 0.00000 -0.00597 -0.00597 2.09880 D24 -2.16284 -0.00003 0.00000 -0.00553 -0.00553 -2.16836 D25 2.17910 -0.00002 0.00000 -0.00648 -0.00648 2.17261 D26 -2.00710 -0.00001 0.00000 -0.00654 -0.00654 -2.01364 D27 0.00849 -0.00003 0.00000 -0.00610 -0.00610 0.00239 D28 -2.08819 -0.00004 0.00000 -0.00626 -0.00626 -2.09445 D29 0.00880 -0.00003 0.00000 -0.00632 -0.00632 0.00248 D30 2.02439 -0.00004 0.00000 -0.00588 -0.00588 2.01851 D31 1.12515 0.00006 0.00000 0.00473 0.00473 1.12989 D32 -1.64210 0.00001 0.00000 0.00452 0.00452 -1.63757 D33 -0.60624 0.00007 0.00000 0.00481 0.00481 -0.60143 D34 2.90970 0.00003 0.00000 0.00460 0.00460 2.91430 D35 3.06877 0.00003 0.00000 0.00241 0.00241 3.07118 D36 0.30152 -0.00001 0.00000 0.00220 0.00220 0.30372 D37 -1.13222 -0.00003 0.00000 0.00081 0.00082 -1.13140 D38 0.60096 -0.00010 0.00000 -0.00128 -0.00128 0.59967 D39 -3.07224 -0.00004 0.00000 -0.00115 -0.00115 -3.07339 D40 1.63503 0.00002 0.00000 0.00096 0.00096 1.63599 D41 -2.91498 -0.00004 0.00000 -0.00114 -0.00114 -2.91612 D42 -0.30499 0.00001 0.00000 -0.00101 -0.00101 -0.30600 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.013219 0.001800 NO RMS Displacement 0.004106 0.001200 NO Predicted change in Energy=-3.550862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740662 -1.719085 -0.595897 2 6 0 -5.477851 -0.551880 -0.645046 3 6 0 -4.930958 0.631203 -1.102824 4 6 0 -3.412973 1.066458 0.341425 5 6 0 -3.504729 0.012134 1.229272 6 6 0 -3.220691 -1.284381 0.846399 7 1 0 -5.177141 -2.605705 -0.175565 8 1 0 -6.345964 -0.485589 -0.012056 9 1 0 -4.122885 0.148766 2.099869 10 1 0 -2.446894 -1.452709 0.120473 11 1 0 -3.362977 -2.087678 1.544810 12 1 0 -4.003856 -1.899025 -1.356687 13 1 0 -5.512110 1.533628 -1.068535 14 1 0 -4.205174 0.594397 -1.893943 15 1 0 -2.650051 1.043013 -0.414451 16 1 0 -3.703586 2.051527 0.655273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.411854 1.381426 0.000000 4 C 3.224993 2.802831 2.139995 0.000000 5 C 2.802836 2.779278 2.802864 1.381409 0.000000 6 C 2.139976 2.802808 3.223964 2.412139 1.381383 7 H 1.073912 2.128153 3.376091 4.106623 3.409342 8 H 2.106982 1.076425 2.106951 3.337100 3.140261 9 H 3.337315 3.140286 3.338109 2.106718 1.076441 10 H 2.417749 3.253338 3.465504 2.707089 2.119957 11 H 2.572256 3.409814 4.106196 3.376272 2.128114 12 H 1.074274 2.119881 2.706662 3.467970 3.254050 13 H 3.376190 2.128346 1.073910 2.571500 3.409463 14 H 2.706265 2.119764 1.074237 2.418117 3.253324 15 H 3.468827 3.254736 2.417846 1.074220 2.120144 16 H 4.105906 3.408309 2.571899 1.073926 2.127943 6 7 8 9 10 6 C 0.000000 7 H 2.572548 0.000000 8 H 3.338015 2.426473 0.000000 9 H 2.106906 3.725074 3.131249 0.000000 10 H 1.074274 2.978470 4.019406 3.048226 0.000000 11 H 1.073923 2.553279 3.726758 2.426362 1.808627 12 H 2.417586 1.808603 3.048164 4.019379 2.192106 13 H 4.105940 4.247784 2.426664 3.726469 4.441564 14 H 3.465326 3.760079 3.048090 4.019439 3.367501 15 H 2.707791 4.444816 4.019741 3.048069 2.560478 16 H 3.376092 4.954944 3.723499 2.425525 3.760978 11 12 13 14 15 11 H 0.000000 12 H 2.977415 0.000000 13 H 4.956026 3.760448 0.000000 14 H 4.441603 2.558579 1.808738 0.000000 15 H 3.761408 3.372860 2.976560 2.192842 0.000000 16 H 4.247389 4.443536 2.551567 2.978811 1.808686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071922 1.204590 0.177809 2 6 0 -1.389575 -0.002187 -0.414657 3 6 0 -1.068121 -1.207261 0.179314 4 6 0 1.071872 -1.204709 0.177861 5 6 0 1.389699 0.002204 -0.414285 6 6 0 1.068051 1.207426 0.179181 7 1 0 -1.279635 2.121836 -0.340653 8 1 0 -1.565406 -0.003176 -1.476624 9 1 0 1.565837 0.002885 -1.476218 10 1 0 1.093424 1.280643 1.250656 11 1 0 1.273639 2.125787 -0.338175 12 1 0 -1.098680 1.278794 1.249183 13 1 0 -1.272926 -2.125942 -0.337757 14 1 0 -1.093878 -1.279781 1.250791 15 1 0 1.098963 -1.279828 1.249108 16 1 0 1.278634 -2.121597 -0.341643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365172 3.7586949 2.3810536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8498965820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000048 0.000016 0.001187 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801659 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031550 -0.000119676 0.000042493 2 6 0.000122816 0.000074407 -0.000051426 3 6 -0.000088443 0.000074644 0.000074948 4 6 -0.000101685 0.000113517 0.000047770 5 6 0.000003709 0.000000223 -0.000115848 6 6 0.000004264 -0.000109306 0.000103717 7 1 0.000025755 -0.000017626 0.000046537 8 1 0.000011447 -0.000024652 -0.000090670 9 1 0.000088188 -0.000026157 -0.000017306 10 1 0.000010397 0.000005218 0.000040325 11 1 -0.000033886 -0.000033839 -0.000023075 12 1 -0.000033914 -0.000013929 0.000002780 13 1 -0.000003602 0.000013484 -0.000006589 14 1 -0.000015140 0.000034582 -0.000024723 15 1 0.000009654 -0.000001772 -0.000004932 16 1 0.000031989 0.000030882 -0.000023998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122816 RMS 0.000056423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205439 RMS 0.000047835 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07858 0.00309 0.01189 0.01701 0.01935 Eigenvalues --- 0.02153 0.03118 0.04035 0.04072 0.05230 Eigenvalues --- 0.06259 0.06396 0.06557 0.07006 0.07432 Eigenvalues --- 0.07835 0.07934 0.08276 0.08590 0.08669 Eigenvalues --- 0.09550 0.09794 0.13896 0.14951 0.15173 Eigenvalues --- 0.15900 0.19267 0.24494 0.34406 0.34447 Eigenvalues --- 0.34447 0.34452 0.34453 0.34453 0.34478 Eigenvalues --- 0.34498 0.34618 0.35430 0.37977 0.38243 Eigenvalues --- 0.40246 0.460191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57037 -0.54897 0.14875 0.14582 -0.14338 R13 D33 D34 D18 D21 1 -0.14102 -0.13549 -0.11954 0.11756 0.11431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04107 -0.14338 -0.00001 -0.07858 2 R2 -0.60838 0.57037 0.00000 0.00309 3 R3 0.00379 -0.00028 -0.00004 0.01189 4 R4 0.00285 -0.00662 -0.00005 0.01701 5 R5 -0.04589 0.14582 0.00000 0.01935 6 R6 0.00000 -0.00181 0.00005 0.02153 7 R7 0.60851 -0.54897 0.00006 0.03118 8 R8 -0.00378 0.00566 -0.00004 0.04035 9 R9 -0.00284 0.00837 0.00003 0.04072 10 R10 -0.04108 0.14875 0.00001 0.05230 11 R11 -0.00284 0.01030 -0.00001 0.06259 12 R12 -0.00378 0.00464 0.00000 0.06396 13 R13 0.04592 -0.14102 0.00001 0.06557 14 R14 0.00000 -0.00056 -0.00001 0.07006 15 R15 0.00285 -0.00574 -0.00001 0.07432 16 R16 0.00379 -0.00145 0.00000 0.07835 17 A1 0.12389 -0.09894 -0.00003 0.07934 18 A2 -0.03697 0.04161 0.00000 0.08276 19 A3 -0.01494 0.03296 -0.00001 0.08590 20 A4 0.01777 -0.00178 0.00000 0.08669 21 A5 -0.00547 -0.08549 0.00002 0.09550 22 A6 -0.02014 0.02054 -0.00003 0.09794 23 A7 -0.00613 -0.00212 -0.00007 0.13896 24 A8 -0.00336 0.00552 0.00002 0.14951 25 A9 0.00898 -0.00488 -0.00002 0.15173 26 A10 -0.10775 0.09694 0.00000 0.15900 27 A11 0.03067 -0.06027 0.00003 0.19267 28 A12 0.01629 -0.01908 0.00035 0.24494 29 A13 -0.01085 0.00832 0.00001 0.34406 30 A14 -0.00850 0.10026 0.00000 0.34447 31 A15 0.01991 -0.02423 0.00000 0.34447 32 A16 -0.12395 0.10119 -0.00001 0.34452 33 A17 0.00558 0.10253 0.00000 0.34453 34 A18 -0.01782 0.00348 0.00000 0.34453 35 A19 0.01493 -0.02157 0.00003 0.34478 36 A20 0.03691 -0.06001 0.00000 0.34498 37 A21 0.02012 -0.02297 0.00000 0.34618 38 A22 0.00614 -0.00390 -0.00016 0.35430 39 A23 0.00334 -0.00232 -0.00004 0.37977 40 A24 -0.00896 0.00085 -0.00001 0.38243 41 A25 0.10772 -0.09092 0.00007 0.40246 42 A26 0.00849 -0.08811 0.00015 0.46019 43 A27 0.01089 0.00043 0.000001000.00000 44 A28 -0.01627 0.03640 0.000001000.00000 45 A29 -0.03076 0.03457 0.000001000.00000 46 A30 -0.01992 0.02031 0.000001000.00000 47 D1 0.05187 -0.04490 0.000001000.00000 48 D2 0.05146 -0.03952 0.000001000.00000 49 D3 0.14352 -0.09687 0.000001000.00000 50 D4 0.14311 -0.09149 0.000001000.00000 51 D5 -0.01057 0.10479 0.000001000.00000 52 D6 -0.01098 0.11017 0.000001000.00000 53 D7 -0.00210 -0.00330 0.000001000.00000 54 D8 -0.00552 -0.00062 0.000001000.00000 55 D9 0.01166 -0.00136 0.000001000.00000 56 D10 -0.01846 -0.00882 0.000001000.00000 57 D11 -0.02188 -0.00613 0.000001000.00000 58 D12 -0.00469 -0.00688 0.000001000.00000 59 D13 0.00132 -0.01010 0.000001000.00000 60 D14 -0.00210 -0.00742 0.000001000.00000 61 D15 0.01508 -0.00816 0.000001000.00000 62 D16 0.06523 -0.05306 0.000001000.00000 63 D17 0.13991 -0.10289 0.000001000.00000 64 D18 -0.00372 0.11756 0.000001000.00000 65 D19 0.06312 -0.05632 0.000001000.00000 66 D20 0.13780 -0.10615 0.000001000.00000 67 D21 -0.00582 0.11431 0.000001000.00000 68 D22 0.00213 0.00165 0.000001000.00000 69 D23 -0.00133 0.02569 0.000001000.00000 70 D24 0.01844 0.02595 0.000001000.00000 71 D25 -0.01161 -0.02262 0.000001000.00000 72 D26 -0.01507 0.00142 0.000001000.00000 73 D27 0.00470 0.00168 0.000001000.00000 74 D28 0.00557 -0.02363 0.000001000.00000 75 D29 0.00211 0.00041 0.000001000.00000 76 D30 0.02188 0.00067 0.000001000.00000 77 D31 -0.05176 0.03968 0.000001000.00000 78 D32 -0.05140 0.05562 0.000001000.00000 79 D33 0.01067 -0.13549 0.000001000.00000 80 D34 0.01104 -0.11954 0.000001000.00000 81 D35 -0.14343 0.08652 0.000001000.00000 82 D36 -0.14307 0.10246 0.000001000.00000 83 D37 -0.06530 0.05847 0.000001000.00000 84 D38 0.00367 -0.08845 0.000001000.00000 85 D39 -0.13995 0.10539 0.000001000.00000 86 D40 -0.06315 0.04188 0.000001000.00000 87 D41 0.00582 -0.10505 0.000001000.00000 88 D42 -0.13780 0.08880 0.000001000.00000 RFO step: Lambda0=1.384957461D-09 Lambda=-1.32830276D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069746 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00012 0.00000 0.00031 0.00031 2.61075 R2 4.04397 0.00000 0.00000 -0.00045 -0.00045 4.04352 R3 2.02940 0.00002 0.00000 0.00008 0.00008 2.02948 R4 2.03008 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R5 2.61052 0.00004 0.00000 0.00022 0.00022 2.61073 R6 2.03415 -0.00006 0.00000 -0.00013 -0.00013 2.03402 R7 4.04401 0.00001 0.00000 -0.00061 -0.00061 4.04340 R8 2.02940 0.00001 0.00000 0.00004 0.00004 2.02943 R9 2.03001 0.00001 0.00000 0.00003 0.00003 2.03005 R10 2.61048 0.00010 0.00000 0.00032 0.00032 2.61080 R11 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R12 2.02943 0.00001 0.00000 0.00004 0.00004 2.02946 R13 2.61044 0.00008 0.00000 0.00019 0.00019 2.61063 R14 2.03418 -0.00007 0.00000 -0.00014 -0.00014 2.03404 R15 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R16 2.02942 0.00001 0.00000 0.00005 0.00005 2.02947 A1 1.80430 -0.00003 0.00000 0.00012 0.00012 1.80442 A2 2.08819 0.00002 0.00000 -0.00021 -0.00021 2.08799 A3 2.07413 0.00000 0.00000 0.00038 0.00038 2.07451 A4 1.76460 -0.00001 0.00000 -0.00061 -0.00061 1.76399 A5 1.59498 0.00001 0.00000 0.00032 0.00032 1.59530 A6 2.00167 -0.00001 0.00000 -0.00007 -0.00007 2.00160 A7 2.12252 0.00021 0.00000 0.00106 0.00106 2.12357 A8 2.05048 -0.00010 0.00000 -0.00059 -0.00059 2.04989 A9 2.05037 -0.00009 0.00000 -0.00039 -0.00039 2.04998 A10 1.80428 -0.00005 0.00000 0.00001 0.00001 1.80428 A11 2.08845 0.00001 0.00000 0.00007 0.00007 2.08852 A12 2.07393 0.00001 0.00000 -0.00003 -0.00003 2.07390 A13 1.76339 0.00004 0.00000 0.00050 0.00050 1.76388 A14 1.59553 0.00000 0.00000 -0.00010 -0.00010 1.59543 A15 2.00196 -0.00002 0.00000 -0.00025 -0.00025 2.00170 A16 1.80432 -0.00004 0.00000 0.00000 0.00000 1.80432 A17 1.59526 0.00000 0.00000 -0.00025 -0.00025 1.59501 A18 1.76383 0.00003 0.00000 0.00059 0.00059 1.76442 A19 2.07460 0.00000 0.00000 -0.00035 -0.00035 2.07425 A20 2.08779 0.00002 0.00000 0.00039 0.00039 2.08819 A21 2.00187 -0.00002 0.00000 -0.00025 -0.00025 2.00162 A22 2.12297 0.00020 0.00000 0.00067 0.00067 2.12363 A23 2.05000 -0.00008 0.00000 -0.00002 -0.00002 2.04999 A24 2.05034 -0.00012 0.00000 -0.00041 -0.00041 2.04993 A25 1.80433 -0.00005 0.00000 -0.00017 -0.00017 1.80415 A26 1.59515 0.00002 0.00000 0.00041 0.00041 1.59556 A27 1.76426 0.00001 0.00000 -0.00045 -0.00045 1.76381 A28 2.07426 0.00000 0.00000 0.00001 0.00001 2.07427 A29 2.08812 0.00003 0.00000 0.00015 0.00015 2.08827 A30 2.00169 -0.00001 0.00000 -0.00004 -0.00004 2.00165 D1 1.13053 -0.00002 0.00000 -0.00075 -0.00075 1.12978 D2 -1.63712 -0.00003 0.00000 -0.00089 -0.00089 -1.63800 D3 3.07296 -0.00004 0.00000 -0.00152 -0.00152 3.07143 D4 0.30531 -0.00004 0.00000 -0.00166 -0.00166 0.30365 D5 -0.60029 -0.00002 0.00000 -0.00133 -0.00133 -0.60161 D6 2.91526 -0.00002 0.00000 -0.00147 -0.00147 2.91379 D7 0.00117 0.00000 0.00000 0.00018 0.00018 0.00136 D8 -2.09538 0.00001 0.00000 0.00008 0.00008 -2.09530 D9 2.17194 0.00002 0.00000 0.00009 0.00009 2.17203 D10 -2.16981 -0.00001 0.00000 0.00062 0.00062 -2.16919 D11 2.01683 0.00000 0.00000 0.00052 0.00052 2.01735 D12 0.00096 0.00000 0.00000 0.00052 0.00052 0.00148 D13 2.09753 0.00000 0.00000 0.00069 0.00069 2.09822 D14 0.00099 0.00000 0.00000 0.00058 0.00058 0.00157 D15 -2.01488 0.00001 0.00000 0.00059 0.00059 -2.01429 D16 -1.13203 0.00004 0.00000 0.00099 0.00099 -1.13104 D17 -3.07306 0.00002 0.00000 0.00033 0.00033 -3.07272 D18 0.59937 0.00002 0.00000 0.00086 0.00086 0.60023 D19 1.63564 0.00004 0.00000 0.00109 0.00109 1.63672 D20 -0.30539 0.00002 0.00000 0.00043 0.00043 -0.30496 D21 -2.91615 0.00002 0.00000 0.00096 0.00096 -2.91519 D22 0.00186 0.00000 0.00000 -0.00054 -0.00054 0.00132 D23 2.09880 -0.00001 0.00000 -0.00098 -0.00098 2.09782 D24 -2.16836 -0.00002 0.00000 -0.00123 -0.00123 -2.16959 D25 2.17261 0.00001 0.00000 -0.00026 -0.00026 2.17236 D26 -2.01364 0.00000 0.00000 -0.00070 -0.00070 -2.01433 D27 0.00239 -0.00001 0.00000 -0.00094 -0.00094 0.00145 D28 -2.09445 0.00000 0.00000 -0.00048 -0.00048 -2.09493 D29 0.00248 -0.00001 0.00000 -0.00092 -0.00092 0.00157 D30 2.01851 -0.00003 0.00000 -0.00116 -0.00116 2.01734 D31 1.12989 -0.00002 0.00000 0.00009 0.00009 1.12998 D32 -1.63757 -0.00002 0.00000 -0.00053 -0.00053 -1.63811 D33 -0.60143 0.00000 0.00000 0.00050 0.00050 -0.60093 D34 2.91430 0.00000 0.00000 -0.00013 -0.00013 2.91417 D35 3.07118 0.00000 0.00000 0.00102 0.00102 3.07220 D36 0.30372 0.00000 0.00000 0.00039 0.00039 0.30411 D37 -1.13140 0.00003 0.00000 0.00018 0.00018 -1.13122 D38 0.59967 0.00002 0.00000 0.00057 0.00057 0.60024 D39 -3.07339 0.00005 0.00000 0.00079 0.00079 -3.07260 D40 1.63599 0.00004 0.00000 0.00089 0.00088 1.63687 D41 -2.91612 0.00003 0.00000 0.00127 0.00127 -2.91485 D42 -0.30600 0.00005 0.00000 0.00150 0.00150 -0.30450 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002883 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-6.634743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740369 -1.719367 -0.595792 2 6 0 -5.477391 -0.551888 -0.645554 3 6 0 -4.931124 0.631874 -1.102671 4 6 0 -3.413210 1.066774 0.341281 5 6 0 -3.504734 0.012034 1.228918 6 6 0 -3.220669 -1.284701 0.846449 7 1 0 -5.177070 -2.605467 -0.174492 8 1 0 -6.345925 -0.486081 -0.013207 9 1 0 -4.122338 0.148514 2.099838 10 1 0 -2.446525 -1.453314 0.121005 11 1 0 -3.363617 -2.087978 1.544793 12 1 0 -4.003755 -1.900357 -1.356469 13 1 0 -5.512864 1.533936 -1.068189 14 1 0 -4.205422 0.595923 -1.893927 15 1 0 -2.650499 1.043135 -0.414834 16 1 0 -3.702987 2.052035 0.655368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381552 0.000000 3 C 2.412809 1.381541 0.000000 4 C 3.225219 2.802634 2.139673 0.000000 5 C 2.802518 2.779034 2.802695 1.381576 0.000000 6 C 2.139738 2.802834 3.224591 2.412821 1.381484 7 H 1.073952 2.128210 3.376741 4.106407 3.408457 8 H 2.106706 1.076357 2.106755 3.337340 3.140599 9 H 3.337269 3.140686 3.338239 2.106796 1.076366 10 H 2.417912 3.253664 3.466789 2.708107 2.120028 11 H 2.571658 3.409579 4.106548 3.376886 2.128319 12 H 1.074239 2.120230 2.708620 3.469145 3.254303 13 H 3.376965 2.128507 1.073931 2.571653 3.409615 14 H 2.707747 2.119861 1.074254 2.417738 3.253314 15 H 3.468677 3.254020 2.417335 1.074242 2.120095 16 H 4.106705 3.409005 2.572135 1.073946 2.128348 6 7 8 9 10 6 C 0.000000 7 H 2.571818 0.000000 8 H 3.338267 2.425702 0.000000 9 H 2.106680 3.724171 3.132412 0.000000 10 H 1.074242 2.978364 4.019809 3.047947 0.000000 11 H 1.073952 2.551931 3.726606 2.426032 1.808598 12 H 2.417665 1.808568 3.047998 4.019701 2.192656 13 H 4.106667 4.248071 2.426407 3.726842 4.443004 14 H 3.466431 3.761576 3.047883 4.019607 3.369427 15 H 2.708274 4.444504 4.019450 3.047988 2.561442 16 H 3.376825 4.955190 3.724801 2.426054 3.761875 11 12 13 14 15 11 H 0.000000 12 H 2.976962 0.000000 13 H 4.956329 3.762298 0.000000 14 H 4.442607 2.561434 1.808623 0.000000 15 H 3.761986 3.373740 2.976725 2.192145 0.000000 16 H 4.248053 4.445148 2.552397 2.978524 1.808574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070635 1.205897 0.177808 2 6 0 -1.389574 -0.001019 -0.414067 3 6 0 -1.069037 -1.206912 0.179006 4 6 0 1.070636 -1.205948 0.177768 5 6 0 1.389459 0.001033 -0.414094 6 6 0 1.069102 1.206871 0.179053 7 1 0 -1.276943 2.122972 -0.341599 8 1 0 -1.566225 -0.001614 -1.475829 9 1 0 1.566185 0.001759 -1.475853 10 1 0 1.095043 1.280534 1.250453 11 1 0 1.274986 2.124936 -0.338772 12 1 0 -1.097612 1.281217 1.249063 13 1 0 -1.274999 -2.125097 -0.338527 14 1 0 -1.094844 -1.280215 1.250446 15 1 0 1.097301 -1.280907 1.249059 16 1 0 1.277396 -2.123115 -0.341284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345881 3.7596580 2.3805956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8375209514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000016 0.000434 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802268 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083384 0.000058265 0.000011396 2 6 0.000070407 -0.000001581 -0.000060887 3 6 -0.000020389 -0.000106021 0.000017081 4 6 -0.000007214 -0.000099287 0.000055566 5 6 0.000090000 0.000038609 -0.000052770 6 6 -0.000030756 0.000060299 0.000044136 7 1 -0.000001467 0.000007379 -0.000013915 8 1 -0.000016830 0.000001521 -0.000012799 9 1 0.000014957 0.000006766 0.000006777 10 1 0.000006110 -0.000004833 -0.000004206 11 1 -0.000008256 0.000019707 -0.000002770 12 1 0.000009380 0.000014085 -0.000002269 13 1 -0.000016729 -0.000017689 0.000018652 14 1 -0.000006110 0.000030370 -0.000013376 15 1 0.000015716 0.000008327 0.000007306 16 1 -0.000015435 -0.000015916 0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106021 RMS 0.000037580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111929 RMS 0.000024472 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08008 -0.00014 0.01106 0.01517 0.01845 Eigenvalues --- 0.01938 0.03497 0.03764 0.04076 0.05227 Eigenvalues --- 0.06270 0.06405 0.06560 0.06951 0.07430 Eigenvalues --- 0.07840 0.07939 0.08276 0.08509 0.08674 Eigenvalues --- 0.09529 0.09817 0.14127 0.14959 0.15221 Eigenvalues --- 0.15898 0.19256 0.24491 0.34410 0.34447 Eigenvalues --- 0.34447 0.34451 0.34453 0.34454 0.34486 Eigenvalues --- 0.34500 0.34619 0.35499 0.37977 0.38259 Eigenvalues --- 0.40278 0.466361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57716 -0.54519 0.15010 0.14828 -0.14427 R13 D33 D34 D21 D18 1 -0.14202 -0.11912 -0.11193 0.11111 0.10998 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04106 -0.14427 0.00001 -0.08008 2 R2 -0.60851 0.57716 -0.00003 -0.00014 3 R3 0.00378 -0.00043 0.00001 0.01106 4 R4 0.00284 -0.00667 0.00003 0.01517 5 R5 -0.04590 0.14828 0.00001 0.01845 6 R6 0.00000 -0.00089 0.00000 0.01938 7 R7 0.60845 -0.54519 -0.00003 0.03497 8 R8 -0.00379 0.00572 -0.00003 0.03764 9 R9 -0.00284 0.00862 0.00001 0.04076 10 R10 -0.04107 0.15010 0.00000 0.05227 11 R11 -0.00284 0.01037 0.00001 0.06270 12 R12 -0.00379 0.00478 0.00001 0.06405 13 R13 0.04589 -0.14202 0.00000 0.06560 14 R14 0.00000 0.00033 0.00000 0.06951 15 R15 0.00284 -0.00565 0.00000 0.07430 16 R16 0.00378 -0.00171 -0.00001 0.07840 17 A1 0.12393 -0.09981 0.00002 0.07939 18 A2 -0.03693 0.03849 0.00000 0.08276 19 A3 -0.01495 0.03737 0.00000 0.08509 20 A4 0.01783 -0.00538 0.00001 0.08674 21 A5 -0.00559 -0.08514 0.00001 0.09529 22 A6 -0.02013 0.02160 -0.00002 0.09817 23 A7 -0.00612 -0.00462 0.00006 0.14127 24 A8 -0.00335 0.00650 -0.00001 0.14959 25 A9 0.00894 -0.00198 0.00003 0.15221 26 A10 -0.10772 0.09711 0.00000 0.15898 27 A11 0.03073 -0.05786 0.00001 0.19256 28 A12 0.01629 -0.02040 0.00002 0.24491 29 A13 -0.01090 0.00852 0.00001 0.34410 30 A14 -0.00848 0.09466 0.00000 0.34447 31 A15 0.01992 -0.02293 0.00000 0.34447 32 A16 -0.12391 0.09994 0.00000 0.34451 33 A17 0.00554 0.09547 0.00000 0.34453 34 A18 -0.01782 0.00702 0.00000 0.34454 35 A19 0.01492 -0.02346 0.00002 0.34486 36 A20 0.03697 -0.05709 -0.00001 0.34500 37 A21 0.02013 -0.02187 0.00001 0.34619 38 A22 0.00611 -0.00888 0.00001 0.35499 39 A23 0.00335 0.00125 -0.00002 0.37977 40 A24 -0.00895 0.00486 -0.00003 0.38259 41 A25 0.10774 -0.09176 -0.00002 0.40278 42 A26 0.00843 -0.08747 -0.00020 0.46636 43 A27 0.01091 -0.00470 0.000001000.00000 44 A28 -0.01629 0.03830 0.000001000.00000 45 A29 -0.03071 0.03416 0.000001000.00000 46 A30 -0.01991 0.02163 0.000001000.00000 47 D1 0.05173 -0.04376 0.000001000.00000 48 D2 0.05135 -0.04316 0.000001000.00000 49 D3 0.14344 -0.10227 0.000001000.00000 50 D4 0.14307 -0.10167 0.000001000.00000 51 D5 -0.01066 0.10467 0.000001000.00000 52 D6 -0.01103 0.10527 0.000001000.00000 53 D7 -0.00213 -0.00187 0.000001000.00000 54 D8 -0.00555 -0.00118 0.000001000.00000 55 D9 0.01164 -0.00283 0.000001000.00000 56 D10 -0.01846 -0.00216 0.000001000.00000 57 D11 -0.02188 -0.00146 0.000001000.00000 58 D12 -0.00469 -0.00311 0.000001000.00000 59 D13 0.00132 -0.00422 0.000001000.00000 60 D14 -0.00210 -0.00352 0.000001000.00000 61 D15 0.01509 -0.00518 0.000001000.00000 62 D16 0.06521 -0.05364 0.000001000.00000 63 D17 0.13993 -0.10500 0.000001000.00000 64 D18 -0.00369 0.10998 0.000001000.00000 65 D19 0.06307 -0.05251 0.000001000.00000 66 D20 0.13780 -0.10386 0.000001000.00000 67 D21 -0.00582 0.11111 0.000001000.00000 68 D22 0.00212 -0.00162 0.000001000.00000 69 D23 -0.00131 0.01813 0.000001000.00000 70 D24 0.01847 0.01838 0.000001000.00000 71 D25 -0.01165 -0.02303 0.000001000.00000 72 D26 -0.01508 -0.00327 0.000001000.00000 73 D27 0.00470 -0.00302 0.000001000.00000 74 D28 0.00553 -0.02391 0.000001000.00000 75 D29 0.00211 -0.00415 0.000001000.00000 76 D30 0.02189 -0.00391 0.000001000.00000 77 D31 -0.05176 0.04619 0.000001000.00000 78 D32 -0.05137 0.05338 0.000001000.00000 79 D33 0.01062 -0.11912 0.000001000.00000 80 D34 0.01101 -0.11193 0.000001000.00000 81 D35 -0.14348 0.09800 0.000001000.00000 82 D36 -0.14308 0.10519 0.000001000.00000 83 D37 -0.06518 0.05260 0.000001000.00000 84 D38 0.00374 -0.09345 0.000001000.00000 85 D39 -0.13989 0.10669 0.000001000.00000 86 D40 -0.06307 0.04467 0.000001000.00000 87 D41 0.00585 -0.10137 0.000001000.00000 88 D42 -0.13778 0.09877 0.000001000.00000 RFO step: Lambda0=9.759077296D-10 Lambda=-1.47964271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09382157 RMS(Int)= 0.00360656 Iteration 2 RMS(Cart)= 0.00460548 RMS(Int)= 0.00103227 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00103227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 -0.00010 0.00000 -0.01399 -0.01366 2.59710 R2 4.04352 0.00005 0.00000 0.00169 0.00181 4.04533 R3 2.02948 -0.00001 0.00000 -0.00183 -0.00183 2.02764 R4 2.03002 0.00001 0.00000 0.00269 0.00269 2.03270 R5 2.61073 -0.00010 0.00000 -0.01043 -0.01068 2.60005 R6 2.03402 0.00001 0.00000 0.00479 0.00479 2.03881 R7 4.04340 0.00004 0.00000 0.00015 -0.00005 4.04335 R8 2.02943 -0.00001 0.00000 -0.00110 -0.00110 2.02833 R9 2.03005 0.00000 0.00000 0.00047 0.00047 2.03051 R10 2.61080 -0.00011 0.00000 -0.02140 -0.02116 2.58964 R11 2.03002 0.00001 0.00000 0.00185 0.00185 2.03188 R12 2.02946 -0.00001 0.00000 -0.00280 -0.00280 2.02667 R13 2.61063 -0.00008 0.00000 -0.00251 -0.00272 2.60791 R14 2.03404 0.00000 0.00000 0.00335 0.00335 2.03739 R15 2.03002 0.00001 0.00000 0.00174 0.00174 2.03176 R16 2.02947 -0.00002 0.00000 -0.00145 -0.00145 2.02802 A1 1.80442 0.00001 0.00000 -0.00076 -0.00345 1.80097 A2 2.08799 -0.00001 0.00000 -0.00419 -0.00417 2.08382 A3 2.07451 0.00000 0.00000 0.00257 0.00283 2.07734 A4 1.76399 0.00001 0.00000 -0.02897 -0.02730 1.73669 A5 1.59530 -0.00002 0.00000 0.02392 0.02404 1.61934 A6 2.00160 0.00001 0.00000 0.00556 0.00561 2.00721 A7 2.12357 0.00000 0.00000 0.00113 -0.00087 2.12270 A8 2.04989 0.00000 0.00000 0.00133 0.00221 2.05210 A9 2.04998 0.00000 0.00000 0.00532 0.00587 2.05585 A10 1.80428 0.00001 0.00000 0.01751 0.01330 1.81758 A11 2.08852 -0.00002 0.00000 -0.03063 -0.02981 2.05871 A12 2.07390 0.00002 0.00000 0.03066 0.03086 2.10476 A13 1.76388 0.00001 0.00000 0.01737 0.01926 1.78314 A14 1.59543 -0.00001 0.00000 -0.03260 -0.03116 1.56427 A15 2.00170 0.00000 0.00000 -0.00060 -0.00075 2.00096 A16 1.80432 0.00002 0.00000 -0.00003 -0.00338 1.80094 A17 1.59501 -0.00001 0.00000 0.00241 0.00285 1.59787 A18 1.76442 0.00000 0.00000 -0.01812 -0.01609 1.74834 A19 2.07425 0.00001 0.00000 -0.00820 -0.00783 2.06641 A20 2.08819 -0.00002 0.00000 0.00989 0.01020 2.09839 A21 2.00162 0.00000 0.00000 0.00607 0.00582 2.00743 A22 2.12363 -0.00001 0.00000 -0.01309 -0.01495 2.10869 A23 2.04999 0.00000 0.00000 0.01107 0.01184 2.06183 A24 2.04993 0.00000 0.00000 0.01014 0.01066 2.06060 A25 1.80415 0.00001 0.00000 0.01622 0.01262 1.81677 A26 1.59556 -0.00001 0.00000 -0.00465 -0.00371 1.59185 A27 1.76381 0.00001 0.00000 0.00195 0.00358 1.76739 A28 2.07427 0.00000 0.00000 0.01474 0.01481 2.08908 A29 2.08827 -0.00001 0.00000 -0.02228 -0.02153 2.06674 A30 2.00165 0.00000 0.00000 0.00135 0.00108 2.00273 D1 1.12978 -0.00002 0.00000 0.04417 0.04244 1.17222 D2 -1.63800 -0.00002 0.00000 0.01966 0.01880 -1.61921 D3 3.07143 0.00000 0.00000 0.00556 0.00436 3.07579 D4 0.30365 0.00001 0.00000 -0.01895 -0.01929 0.28436 D5 -0.60161 -0.00001 0.00000 0.01534 0.01492 -0.58669 D6 2.91379 0.00000 0.00000 -0.00917 -0.00872 2.90506 D7 0.00136 0.00000 0.00000 -0.13403 -0.13414 -0.13279 D8 -2.09530 0.00000 0.00000 -0.15074 -0.15065 -2.24595 D9 2.17203 0.00000 0.00000 -0.15129 -0.15134 2.02069 D10 -2.16919 0.00000 0.00000 -0.11688 -0.11719 -2.28638 D11 2.01735 0.00000 0.00000 -0.13359 -0.13370 1.88365 D12 0.00148 0.00000 0.00000 -0.13414 -0.13438 -0.13290 D13 2.09822 -0.00001 0.00000 -0.12456 -0.12471 1.97351 D14 0.00157 -0.00001 0.00000 -0.14127 -0.14122 -0.13965 D15 -2.01429 -0.00001 0.00000 -0.14182 -0.14191 -2.15620 D16 -1.13104 0.00002 0.00000 0.09031 0.09073 -1.04032 D17 -3.07272 0.00001 0.00000 0.07095 0.07209 -3.00063 D18 0.60023 0.00002 0.00000 0.07212 0.07186 0.67209 D19 1.63672 0.00001 0.00000 0.11401 0.11367 1.75039 D20 -0.30496 0.00000 0.00000 0.09465 0.09503 -0.20992 D21 -2.91519 0.00001 0.00000 0.09582 0.09481 -2.82039 D22 0.00132 0.00000 0.00000 -0.15517 -0.15544 -0.15412 D23 2.09782 0.00001 0.00000 -0.16302 -0.16333 1.93448 D24 -2.16959 0.00001 0.00000 -0.15842 -0.15865 -2.32824 D25 2.17236 -0.00002 0.00000 -0.17462 -0.17469 1.99767 D26 -2.01433 -0.00001 0.00000 -0.18247 -0.18258 -2.19692 D27 0.00145 -0.00001 0.00000 -0.17787 -0.17790 -0.17645 D28 -2.09493 -0.00002 0.00000 -0.18058 -0.18061 -2.27554 D29 0.00157 -0.00001 0.00000 -0.18843 -0.18850 -0.18694 D30 2.01734 -0.00001 0.00000 -0.18383 -0.18382 1.83353 D31 1.12998 -0.00003 0.00000 0.06331 0.06173 1.19171 D32 -1.63811 -0.00001 0.00000 0.03652 0.03581 -1.60230 D33 -0.60093 -0.00003 0.00000 0.06316 0.06291 -0.53802 D34 2.91417 -0.00001 0.00000 0.03637 0.03699 2.95116 D35 3.07220 -0.00002 0.00000 0.04544 0.04410 3.11630 D36 0.30411 -0.00001 0.00000 0.01865 0.01818 0.32229 D37 -1.13122 0.00003 0.00000 0.07217 0.07287 -1.05836 D38 0.60024 0.00002 0.00000 0.08119 0.08116 0.68140 D39 -3.07260 0.00001 0.00000 0.06895 0.07002 -3.00258 D40 1.63687 0.00001 0.00000 0.09915 0.09901 1.73589 D41 -2.91485 0.00000 0.00000 0.10817 0.10731 -2.80754 D42 -0.30450 0.00000 0.00000 0.09593 0.09617 -0.20833 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.278552 0.001800 NO RMS Displacement 0.093533 0.001200 NO Predicted change in Energy=-4.986400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.688061 -1.699831 -0.644442 2 6 0 -5.474705 -0.572972 -0.656492 3 6 0 -4.981363 0.646945 -1.058349 4 6 0 -3.369571 1.030638 0.295532 5 6 0 -3.500953 0.035157 1.228106 6 6 0 -3.260131 -1.282198 0.894774 7 1 0 -5.091459 -2.619687 -0.267046 8 1 0 -6.366161 -0.579644 -0.048817 9 1 0 -4.093588 0.236014 2.106070 10 1 0 -2.445504 -1.524636 0.236305 11 1 0 -3.498335 -2.042622 1.613616 12 1 0 -3.925147 -1.811740 -1.394432 13 1 0 -5.602928 1.511125 -0.920786 14 1 0 -4.295670 0.714835 -1.882829 15 1 0 -2.643398 0.905224 -0.487442 16 1 0 -3.581527 2.048467 0.558746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374324 0.000000 3 C 2.400979 1.375889 0.000000 4 C 3.174497 2.812383 2.139647 0.000000 5 C 2.815288 2.795930 2.791733 1.370378 0.000000 6 C 2.140698 2.795311 3.240204 2.391710 1.380047 7 H 1.072983 2.118393 3.362910 4.075078 3.437061 8 H 2.103713 1.078892 2.107448 3.419230 3.196550 9 H 3.415584 3.192755 3.312183 2.105629 1.078138 10 H 2.415672 3.298303 3.580848 2.717872 2.128519 11 H 2.575225 3.349522 4.070938 3.346469 2.113242 12 H 1.075661 2.116656 2.696975 3.353171 3.235533 13 H 3.350162 2.104697 1.073347 2.588085 3.348809 14 H 2.741932 2.133653 1.074501 2.388021 3.281989 15 H 3.315360 3.198427 2.420480 1.075222 2.106068 16 H 4.089232 3.454397 2.557108 1.072466 2.123193 6 7 8 9 10 6 C 0.000000 7 H 2.548031 0.000000 8 H 3.321351 2.415423 0.000000 9 H 2.113495 3.844796 3.236267 0.000000 10 H 1.075162 2.907503 4.043001 3.051571 0.000000 11 H 1.073183 2.531390 3.623315 2.406038 1.809351 12 H 2.441951 1.812198 3.047506 4.058964 2.220603 13 H 4.072789 4.213382 2.390432 3.614674 4.530345 14 H 3.574292 3.789865 3.053885 4.022614 3.595702 15 H 2.660018 4.297275 4.031897 3.045849 2.543067 16 H 3.362966 4.975287 3.876891 2.437499 3.763187 11 12 13 14 15 11 H 0.000000 12 H 3.046938 0.000000 13 H 4.845784 3.752428 0.000000 14 H 4.523765 2.599885 1.807907 0.000000 15 H 3.719565 3.138058 3.051839 2.171026 0.000000 16 H 4.225716 4.339836 2.561994 2.872257 1.811519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003820 1.231872 0.243100 2 6 0 -1.397002 0.085026 -0.404139 3 6 0 -1.129424 -1.162206 0.111501 4 6 0 1.005157 -1.226062 0.244072 5 6 0 1.393469 -0.089242 -0.415315 6 6 0 1.131641 1.158679 0.112577 7 1 0 -1.177131 2.183949 -0.220371 8 1 0 -1.618324 0.156933 -1.457635 9 1 0 1.602371 -0.159896 -1.470658 10 1 0 1.224564 1.319197 1.171620 11 1 0 1.334399 2.021777 -0.492131 12 1 0 -0.989946 1.245526 1.318585 13 1 0 -1.343654 -2.016734 -0.501656 14 1 0 -1.193450 -1.342057 1.168907 15 1 0 0.968180 -1.206647 1.318484 16 1 0 1.192869 -2.190453 -0.185923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873387 3.7410469 2.3903589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2699964859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 0.000585 -0.000538 0.024481 Ang= 2.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.601404094 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003149343 -0.006952039 0.002139976 2 6 -0.004086627 0.000265864 0.000527038 3 6 -0.001282541 0.007131061 -0.001806085 4 6 0.001421695 0.007498592 -0.003365037 5 6 -0.000122826 -0.002348667 0.004391755 6 6 -0.001505902 -0.005946613 0.000230195 7 1 0.000017744 -0.001518177 -0.001165453 8 1 0.002945683 0.000770962 0.000809073 9 1 -0.000625686 -0.000565275 -0.002301730 10 1 -0.001641365 0.000877859 -0.000585563 11 1 0.001955168 -0.001801293 0.000391758 12 1 0.000048444 0.000172405 0.001424495 13 1 0.000511017 0.002116434 -0.001882709 14 1 -0.000328739 -0.001857244 0.000766197 15 1 -0.000190504 0.000985542 0.000596993 16 1 -0.000264902 0.001170590 -0.000170903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498592 RMS 0.002564433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009093149 RMS 0.001944990 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08000 0.00165 0.01162 0.01589 0.01877 Eigenvalues --- 0.01920 0.03491 0.03788 0.04109 0.05258 Eigenvalues --- 0.06258 0.06390 0.06550 0.06958 0.07404 Eigenvalues --- 0.07844 0.07960 0.08284 0.08532 0.08682 Eigenvalues --- 0.09561 0.09838 0.14103 0.15056 0.15344 Eigenvalues --- 0.16030 0.19322 0.24514 0.34411 0.34447 Eigenvalues --- 0.34447 0.34452 0.34453 0.34454 0.34492 Eigenvalues --- 0.34500 0.34619 0.35534 0.37926 0.38289 Eigenvalues --- 0.40273 0.470071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57736 -0.54452 0.15123 0.14755 -0.14513 R13 D33 D34 D21 D18 1 -0.14106 -0.12101 -0.11332 0.10999 0.10939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04067 -0.14513 -0.00112 -0.08000 2 R2 -0.60921 0.57736 0.00113 0.00165 3 R3 0.00375 -0.00040 0.00198 0.01162 4 R4 0.00281 -0.00670 -0.00248 0.01589 5 R5 -0.04735 0.14755 0.00245 0.01877 6 R6 -0.00002 -0.00098 -0.00031 0.01920 7 R7 0.60695 -0.54452 -0.00074 0.03491 8 R8 -0.00382 0.00573 0.00208 0.03788 9 R9 -0.00288 0.00864 -0.00011 0.04109 10 R10 -0.04003 0.15123 -0.00025 0.05258 11 R11 -0.00288 0.01034 -0.00046 0.06258 12 R12 -0.00383 0.00483 -0.00011 0.06390 13 R13 0.04650 -0.14106 0.00016 0.06550 14 R14 -0.00003 0.00027 -0.00080 0.06958 15 R15 0.00281 -0.00566 -0.00036 0.07404 16 R16 0.00375 -0.00170 -0.00001 0.07844 17 A1 0.12490 -0.10136 0.00079 0.07960 18 A2 -0.03717 0.03952 -0.00046 0.08284 19 A3 -0.01357 0.03583 0.00148 0.08532 20 A4 0.01958 -0.00514 -0.00077 0.08682 21 A5 -0.00777 -0.08466 0.00112 0.09561 22 A6 -0.02005 0.02088 0.00126 0.09838 23 A7 0.00218 -0.01054 -0.00114 0.14103 24 A8 -0.00754 0.00906 0.00018 0.15056 25 A9 0.00478 0.00108 -0.00028 0.15344 26 A10 -0.10795 0.09585 0.00041 0.16030 27 A11 0.02970 -0.05576 0.00048 0.19322 28 A12 0.01764 -0.02256 0.00562 0.24514 29 A13 -0.01140 0.00929 -0.00059 0.34411 30 A14 -0.00743 0.09367 0.00009 0.34447 31 A15 0.01958 -0.02272 -0.00015 0.34447 32 A16 -0.12353 0.10064 0.00055 0.34452 33 A17 0.00508 0.09582 -0.00030 0.34453 34 A18 -0.01779 0.00629 0.00002 0.34454 35 A19 0.01217 -0.02018 -0.00181 0.34492 36 A20 0.03758 -0.05799 0.00046 0.34500 37 A21 0.01976 -0.02074 -0.00031 0.34619 38 A22 -0.00263 -0.00248 -0.00436 0.35534 39 A23 0.00801 -0.00177 0.00104 0.37926 40 A24 -0.00504 0.00176 0.00196 0.38289 41 A25 0.10793 -0.09027 0.00320 0.40273 42 A26 0.00853 -0.08695 0.01516 0.47007 43 A27 0.01078 -0.00601 0.000001000.00000 44 A28 -0.01997 0.04141 0.000001000.00000 45 A29 -0.02837 0.03262 0.000001000.00000 46 A30 -0.02026 0.02229 0.000001000.00000 47 D1 0.04933 -0.04389 0.000001000.00000 48 D2 0.05036 -0.04296 0.000001000.00000 49 D3 0.14153 -0.10133 0.000001000.00000 50 D4 0.14256 -0.10041 0.000001000.00000 51 D5 -0.01283 0.10666 0.000001000.00000 52 D6 -0.01180 0.10758 0.000001000.00000 53 D7 -0.00928 0.00895 0.000001000.00000 54 D8 -0.00999 0.00811 0.000001000.00000 55 D9 0.00756 0.00601 0.000001000.00000 56 D10 -0.02089 0.00399 0.000001000.00000 57 D11 -0.02159 0.00315 0.000001000.00000 58 D12 -0.00404 0.00105 0.000001000.00000 59 D13 -0.00139 0.00108 0.000001000.00000 60 D14 -0.00210 0.00024 0.000001000.00000 61 D15 0.01545 -0.00185 0.000001000.00000 62 D16 0.06831 -0.05700 0.000001000.00000 63 D17 0.14091 -0.10603 0.000001000.00000 64 D18 -0.00304 0.10939 0.000001000.00000 65 D19 0.06492 -0.05641 0.000001000.00000 66 D20 0.13752 -0.10543 0.000001000.00000 67 D21 -0.00644 0.10999 0.000001000.00000 68 D22 0.00810 -0.00427 0.000001000.00000 69 D23 0.00187 0.01862 0.000001000.00000 70 D24 0.02108 0.01849 0.000001000.00000 71 D25 -0.00954 -0.02174 0.000001000.00000 72 D26 -0.01577 0.00115 0.000001000.00000 73 D27 0.00344 0.00102 0.000001000.00000 74 D28 0.00776 -0.02217 0.000001000.00000 75 D29 0.00153 0.00072 0.000001000.00000 76 D30 0.02074 0.00058 0.000001000.00000 77 D31 -0.05147 0.04460 0.000001000.00000 78 D32 -0.05163 0.05229 0.000001000.00000 79 D33 0.01086 -0.12101 0.000001000.00000 80 D34 0.01070 -0.11332 0.000001000.00000 81 D35 -0.14360 0.09670 0.000001000.00000 82 D36 -0.14376 0.10439 0.000001000.00000 83 D37 -0.06707 0.05141 0.000001000.00000 84 D38 0.00324 -0.09477 0.000001000.00000 85 D39 -0.14005 0.10446 0.000001000.00000 86 D40 -0.06438 0.04304 0.000001000.00000 87 D41 0.00592 -0.10314 0.000001000.00000 88 D42 -0.13737 0.09609 0.000001000.00000 RFO step: Lambda0=1.573304986D-05 Lambda=-2.18693059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04484940 RMS(Int)= 0.00093011 Iteration 2 RMS(Cart)= 0.00110821 RMS(Int)= 0.00021025 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59710 0.00800 0.00000 0.01522 0.01539 2.61249 R2 4.04533 -0.00183 0.00000 -0.00316 -0.00310 4.04223 R3 2.02764 0.00088 0.00000 0.00205 0.00205 2.02969 R4 2.03270 -0.00098 0.00000 -0.00294 -0.00294 2.02976 R5 2.60005 0.00729 0.00000 0.01654 0.01641 2.61646 R6 2.03881 -0.00198 0.00000 -0.00586 -0.00586 2.03295 R7 4.04335 0.00060 0.00000 -0.00203 -0.00211 4.04124 R8 2.02833 0.00117 0.00000 0.00240 0.00240 2.03073 R9 2.03051 -0.00092 0.00000 -0.00176 -0.00176 2.02875 R10 2.58964 0.00909 0.00000 0.02449 0.02460 2.61424 R11 2.03188 -0.00068 0.00000 -0.00196 -0.00196 2.02992 R12 2.02667 0.00112 0.00000 0.00321 0.00321 2.02988 R13 2.60791 0.00609 0.00000 0.00707 0.00694 2.61485 R14 2.03739 -0.00164 0.00000 -0.00432 -0.00432 2.03307 R15 2.03176 -0.00108 0.00000 -0.00282 -0.00282 2.02895 R16 2.02802 0.00110 0.00000 0.00237 0.00237 2.03039 A1 1.80097 -0.00103 0.00000 -0.00173 -0.00205 1.79892 A2 2.08382 0.00119 0.00000 0.01286 0.01270 2.09652 A3 2.07734 -0.00046 0.00000 -0.00911 -0.00907 2.06826 A4 1.73669 0.00034 0.00000 0.02055 0.02074 1.75742 A5 1.61934 0.00025 0.00000 -0.01668 -0.01690 1.60245 A6 2.00721 -0.00053 0.00000 -0.00567 -0.00554 2.00167 A7 2.12270 0.00371 0.00000 0.00418 0.00375 2.12645 A8 2.05210 -0.00175 0.00000 -0.00352 -0.00339 2.04871 A9 2.05585 -0.00186 0.00000 -0.00816 -0.00817 2.04768 A10 1.81758 -0.00141 0.00000 -0.00911 -0.00997 1.80761 A11 2.05871 0.00138 0.00000 0.02328 0.02356 2.08227 A12 2.10476 -0.00091 0.00000 -0.02564 -0.02567 2.07909 A13 1.78314 0.00035 0.00000 -0.00834 -0.00802 1.77513 A14 1.56427 0.00074 0.00000 0.02356 0.02397 1.58824 A15 2.00096 -0.00036 0.00000 -0.00192 -0.00196 1.99900 A16 1.80094 -0.00142 0.00000 -0.00083 -0.00137 1.79957 A17 1.59787 0.00093 0.00000 0.00858 0.00855 1.60642 A18 1.74834 0.00005 0.00000 0.00570 0.00612 1.75445 A19 2.06641 -0.00059 0.00000 0.00009 0.00023 2.06664 A20 2.09839 0.00130 0.00000 -0.00074 -0.00079 2.09759 A21 2.00743 -0.00052 0.00000 -0.00596 -0.00604 2.00139 A22 2.10869 0.00358 0.00000 0.01519 0.01487 2.12355 A23 2.06183 -0.00163 0.00000 -0.01248 -0.01241 2.04942 A24 2.06060 -0.00187 0.00000 -0.01069 -0.01075 2.04985 A25 1.81677 -0.00060 0.00000 -0.00775 -0.00845 1.80832 A26 1.59185 -0.00037 0.00000 -0.00701 -0.00685 1.58500 A27 1.76739 0.00054 0.00000 0.00750 0.00768 1.77507 A28 2.08908 -0.00029 0.00000 -0.01137 -0.01149 2.07759 A29 2.06674 0.00086 0.00000 0.01735 0.01757 2.08431 A30 2.00273 -0.00038 0.00000 -0.00311 -0.00312 1.99960 D1 1.17222 0.00064 0.00000 -0.00647 -0.00690 1.16532 D2 -1.61921 0.00076 0.00000 0.01936 0.01908 -1.60012 D3 3.07579 0.00089 0.00000 0.02334 0.02315 3.09894 D4 0.28436 0.00101 0.00000 0.04916 0.04913 0.33350 D5 -0.58669 0.00113 0.00000 0.01764 0.01745 -0.56925 D6 2.90506 0.00125 0.00000 0.04347 0.04343 2.94849 D7 -0.13279 0.00045 0.00000 0.05388 0.05378 -0.07901 D8 -2.24595 0.00097 0.00000 0.06928 0.06921 -2.17674 D9 2.02069 0.00139 0.00000 0.07320 0.07312 2.09381 D10 -2.28638 -0.00061 0.00000 0.03248 0.03235 -2.25403 D11 1.88365 -0.00009 0.00000 0.04788 0.04777 1.93142 D12 -0.13290 0.00033 0.00000 0.05180 0.05169 -0.08121 D13 1.97351 -0.00017 0.00000 0.03900 0.03898 2.01249 D14 -0.13965 0.00036 0.00000 0.05439 0.05441 -0.08524 D15 -2.15620 0.00078 0.00000 0.05831 0.05833 -2.09787 D16 -1.04032 -0.00005 0.00000 -0.04832 -0.04845 -1.08876 D17 -3.00063 -0.00021 0.00000 -0.04328 -0.04314 -3.04377 D18 0.67209 -0.00035 0.00000 -0.03427 -0.03442 0.63766 D19 1.75039 -0.00015 0.00000 -0.07330 -0.07350 1.67689 D20 -0.20992 -0.00030 0.00000 -0.06826 -0.06819 -0.27812 D21 -2.82039 -0.00045 0.00000 -0.05925 -0.05948 -2.87987 D22 -0.15412 0.00053 0.00000 0.07173 0.07151 -0.08261 D23 1.93448 -0.00005 0.00000 0.07412 0.07397 2.00845 D24 -2.32824 -0.00038 0.00000 0.07052 0.07040 -2.25785 D25 1.99767 0.00163 0.00000 0.09012 0.09001 2.08767 D26 -2.19692 0.00105 0.00000 0.09252 0.09247 -2.10445 D27 -0.17645 0.00072 0.00000 0.08892 0.08889 -0.08756 D28 -2.27554 0.00147 0.00000 0.09290 0.09281 -2.18273 D29 -0.18694 0.00088 0.00000 0.09530 0.09527 -0.09166 D30 1.83353 0.00056 0.00000 0.09170 0.09170 1.92522 D31 1.19171 0.00017 0.00000 -0.02368 -0.02406 1.16765 D32 -1.60230 0.00029 0.00000 0.00430 0.00405 -1.59824 D33 -0.53802 0.00009 0.00000 -0.03336 -0.03345 -0.57147 D34 2.95116 0.00021 0.00000 -0.00539 -0.00534 2.94582 D35 3.11630 -0.00017 0.00000 -0.01749 -0.01777 3.09853 D36 0.32229 -0.00005 0.00000 0.01048 0.01035 0.33264 D37 -1.05836 -0.00017 0.00000 -0.03261 -0.03263 -1.09099 D38 0.68140 -0.00109 0.00000 -0.04987 -0.04989 0.63151 D39 -3.00258 -0.00085 0.00000 -0.04496 -0.04485 -3.04743 D40 1.73589 -0.00025 0.00000 -0.06092 -0.06107 1.67482 D41 -2.80754 -0.00117 0.00000 -0.07818 -0.07834 -2.88587 D42 -0.20833 -0.00093 0.00000 -0.07327 -0.07329 -0.28162 Item Value Threshold Converged? Maximum Force 0.009093 0.000450 NO RMS Force 0.001945 0.000300 NO Maximum Displacement 0.142242 0.001800 NO RMS Displacement 0.044978 0.001200 NO Predicted change in Energy=-1.246522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.711279 -1.714215 -0.620791 2 6 0 -5.475505 -0.562421 -0.644283 3 6 0 -4.960651 0.646947 -1.079480 4 6 0 -3.388901 1.053167 0.312602 5 6 0 -3.505636 0.021907 1.227298 6 6 0 -3.245265 -1.291560 0.878451 7 1 0 -5.126653 -2.629031 -0.241058 8 1 0 -6.340828 -0.529669 -0.005951 9 1 0 -4.125871 0.192339 2.089691 10 1 0 -2.453076 -1.499116 0.184096 11 1 0 -3.430804 -2.073714 1.591351 12 1 0 -3.954973 -1.842950 -1.372540 13 1 0 -5.560625 1.534569 -0.996058 14 1 0 -4.264397 0.654670 -1.896623 15 1 0 -2.639009 0.975201 -0.452552 16 1 0 -3.635026 2.058950 0.598360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382470 0.000000 3 C 2.418195 1.384572 0.000000 4 C 3.205981 2.807075 2.138530 0.000000 5 C 2.807691 2.779324 2.798030 1.383399 0.000000 6 C 2.139057 2.797201 3.245590 2.416311 1.383721 7 H 1.074067 2.134284 3.385637 4.109125 3.436748 8 H 2.106326 1.075791 2.107553 3.364628 3.140614 9 H 3.365169 3.140985 3.308651 2.107651 1.075853 10 H 2.406988 3.270884 3.534140 2.721476 2.123597 11 H 2.581168 3.385686 4.108013 3.378512 2.128324 12 H 1.074104 2.117104 2.701270 3.398182 3.230907 13 H 3.378877 2.127994 1.074617 2.580838 3.384440 14 H 2.727466 2.125194 1.073570 2.409558 3.276430 15 H 3.399348 3.232143 2.427099 1.074187 2.117004 16 H 4.108702 3.435566 2.562457 1.074167 2.135848 6 7 8 9 10 6 C 0.000000 7 H 2.565493 0.000000 8 H 3.308347 2.436559 0.000000 9 H 2.108204 3.793953 3.133535 0.000000 10 H 1.073672 2.933509 4.011304 3.048041 0.000000 11 H 1.074438 2.557734 3.661105 2.422077 1.807341 12 H 2.423774 1.808594 3.047061 4.019783 2.190213 13 H 4.106298 4.253695 2.418700 3.658134 4.500319 14 H 3.539418 3.777178 3.047765 4.015425 3.499867 15 H 2.697651 4.384471 4.020889 3.047397 2.561667 16 H 3.384713 4.990666 3.793087 2.439105 3.772062 11 12 13 14 15 11 H 0.000000 12 H 3.018718 0.000000 13 H 4.924482 3.758656 0.000000 14 H 4.506098 2.570702 1.807055 0.000000 15 H 3.755045 3.243472 3.023926 2.197718 0.000000 16 H 4.255191 4.383109 2.554423 2.931391 1.808585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014265 1.241788 0.215697 2 6 0 -1.387917 0.068453 -0.412709 3 6 0 -1.122018 -1.172822 0.140079 4 6 0 1.014070 -1.240987 0.216176 5 6 0 1.388065 -0.067795 -0.414332 6 6 0 1.122316 1.171708 0.140369 7 1 0 -1.199368 2.188635 -0.256360 8 1 0 -1.563312 0.109361 -1.473317 9 1 0 1.562588 -0.109254 -1.475126 10 1 0 1.179000 1.288675 1.206144 11 1 0 1.349937 2.060182 -0.419291 12 1 0 -1.009542 1.269139 1.289442 13 1 0 -1.348515 -2.059147 -0.423773 14 1 0 -1.182586 -1.294343 1.205028 15 1 0 1.013307 -1.266249 1.290066 16 1 0 1.196980 -2.189065 -0.254491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5226552 3.7615465 2.3792232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7128372843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000665 0.000529 -0.003260 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602545964 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001182925 0.001994695 -0.000435904 2 6 0.001085305 0.000064096 -0.000622040 3 6 -0.000098185 -0.001655198 0.000870160 4 6 -0.000441024 -0.001893963 0.001241699 5 6 0.000572502 0.000133412 -0.001368998 6 6 -0.000063292 0.001672426 0.000228241 7 1 -0.000266738 0.000581531 0.000406577 8 1 -0.000394508 -0.000169071 0.000245605 9 1 -0.000139416 0.000164812 0.000317427 10 1 0.000181506 0.000194866 -0.000375622 11 1 0.000104669 0.000247841 -0.000160989 12 1 0.000076973 -0.000413106 -0.000267491 13 1 0.000171070 -0.000360958 -0.000184774 14 1 0.000545569 -0.000365794 -0.000129779 15 1 0.000173370 0.000377533 -0.000256427 16 1 -0.000324877 -0.000573122 0.000492316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994695 RMS 0.000708894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655459 RMS 0.000547413 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08015 -0.00062 0.01187 0.01598 0.01939 Eigenvalues --- 0.01990 0.03499 0.03818 0.04072 0.05222 Eigenvalues --- 0.06280 0.06408 0.06559 0.06956 0.07445 Eigenvalues --- 0.07835 0.07947 0.08269 0.08531 0.08674 Eigenvalues --- 0.09554 0.09842 0.14103 0.14949 0.15241 Eigenvalues --- 0.15915 0.19306 0.24647 0.34412 0.34447 Eigenvalues --- 0.34447 0.34453 0.34454 0.34454 0.34500 Eigenvalues --- 0.34508 0.34619 0.35588 0.37939 0.38291 Eigenvalues --- 0.40321 0.477141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57561 -0.54635 0.15037 0.14736 -0.14509 R13 D33 D34 D20 D18 1 -0.14192 -0.12264 -0.11356 -0.10834 0.10759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04067 -0.14509 0.00030 -0.08015 2 R2 -0.60851 0.57561 0.00139 -0.00062 3 R3 0.00379 -0.00044 -0.00003 0.01187 4 R4 0.00284 -0.00654 -0.00006 0.01598 5 R5 -0.04648 0.14736 0.00000 0.01939 6 R6 0.00000 -0.00086 0.00021 0.01990 7 R7 0.60854 -0.54635 0.00011 0.03499 8 R8 -0.00379 0.00557 -0.00025 0.03818 9 R9 -0.00284 0.00886 -0.00008 0.04072 10 R10 -0.04054 0.15037 0.00004 0.05222 11 R11 -0.00284 0.01046 0.00016 0.06280 12 R12 -0.00379 0.00475 -0.00007 0.06408 13 R13 0.04637 -0.14192 -0.00015 0.06559 14 R14 0.00000 0.00038 0.00010 0.06956 15 R15 0.00284 -0.00548 0.00022 0.07445 16 R16 0.00379 -0.00175 0.00010 0.07835 17 A1 0.12368 -0.09995 -0.00020 0.07947 18 A2 -0.03771 0.03952 0.00003 0.08269 19 A3 -0.01344 0.03534 -0.00024 0.08531 20 A4 0.01801 -0.00350 0.00016 0.08674 21 A5 -0.00569 -0.08607 -0.00037 0.09554 22 A6 -0.02006 0.02101 -0.00027 0.09842 23 A7 -0.00106 -0.00915 0.00022 0.14103 24 A8 -0.00582 0.00845 0.00001 0.14949 25 A9 0.00640 -0.00021 0.00001 0.15241 26 A10 -0.10752 0.09589 -0.00009 0.15915 27 A11 0.03022 -0.05645 -0.00006 0.19306 28 A12 0.01764 -0.02314 -0.00105 0.24647 29 A13 -0.01073 0.00830 0.00024 0.34412 30 A14 -0.00869 0.09636 0.00002 0.34447 31 A15 0.02011 -0.02336 0.00007 0.34447 32 A16 -0.12363 0.10062 -0.00011 0.34453 33 A17 0.00551 0.09627 -0.00001 0.34454 34 A18 -0.01790 0.00706 -0.00019 0.34454 35 A19 0.01386 -0.02189 0.00012 0.34500 36 A20 0.03747 -0.05860 0.00060 0.34508 37 A21 0.02015 -0.02188 -0.00010 0.34619 38 A22 0.00108 -0.00542 0.00098 0.35588 39 A23 0.00587 -0.00087 -0.00017 0.37939 40 A24 -0.00646 0.00301 -0.00044 0.38291 41 A25 0.10736 -0.09108 -0.00088 0.40321 42 A26 0.00899 -0.08738 -0.00449 0.47714 43 A27 0.01049 -0.00449 0.000001000.00000 44 A28 -0.01745 0.03889 0.000001000.00000 45 A29 -0.03012 0.03398 0.000001000.00000 46 A30 -0.02005 0.02183 0.000001000.00000 47 D1 0.05058 -0.04463 0.000001000.00000 48 D2 0.05071 -0.04204 0.000001000.00000 49 D3 0.14304 -0.10131 0.000001000.00000 50 D4 0.14316 -0.09873 0.000001000.00000 51 D5 -0.01113 0.10460 0.000001000.00000 52 D6 -0.01100 0.10718 0.000001000.00000 53 D7 -0.00598 0.00671 0.000001000.00000 54 D8 -0.00730 0.00576 0.000001000.00000 55 D9 0.00999 0.00444 0.000001000.00000 56 D10 -0.02020 0.00371 0.000001000.00000 57 D11 -0.02152 0.00276 0.000001000.00000 58 D12 -0.00423 0.00145 0.000001000.00000 59 D13 -0.00062 0.00192 0.000001000.00000 60 D14 -0.00193 0.00097 0.000001000.00000 61 D15 0.01536 -0.00034 0.000001000.00000 62 D16 0.06603 -0.05728 0.000001000.00000 63 D17 0.14026 -0.10753 0.000001000.00000 64 D18 -0.00318 0.10759 0.000001000.00000 65 D19 0.06341 -0.05809 0.000001000.00000 66 D20 0.13764 -0.10834 0.000001000.00000 67 D21 -0.00580 0.10678 0.000001000.00000 68 D22 0.00593 0.00008 0.000001000.00000 69 D23 0.00038 0.02263 0.000001000.00000 70 D24 0.01997 0.02257 0.000001000.00000 71 D25 -0.00992 -0.01907 0.000001000.00000 72 D26 -0.01546 0.00348 0.000001000.00000 73 D27 0.00413 0.00342 0.000001000.00000 74 D28 0.00744 -0.01923 0.000001000.00000 75 D29 0.00189 0.00333 0.000001000.00000 76 D30 0.02148 0.00326 0.000001000.00000 77 D31 -0.05065 0.04328 0.000001000.00000 78 D32 -0.05078 0.05235 0.000001000.00000 79 D33 0.01101 -0.12264 0.000001000.00000 80 D34 0.01088 -0.11356 0.000001000.00000 81 D35 -0.14312 0.09603 0.000001000.00000 82 D36 -0.14325 0.10511 0.000001000.00000 83 D37 -0.06618 0.05014 0.000001000.00000 84 D38 0.00304 -0.09558 0.000001000.00000 85 D39 -0.14041 0.10347 0.000001000.00000 86 D40 -0.06353 0.04026 0.000001000.00000 87 D41 0.00569 -0.10545 0.000001000.00000 88 D42 -0.13776 0.09359 0.000001000.00000 RFO step: Lambda0=1.157065889D-06 Lambda=-1.75368127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12215212 RMS(Int)= 0.01046376 Iteration 2 RMS(Cart)= 0.01122815 RMS(Int)= 0.00204175 Iteration 3 RMS(Cart)= 0.00008168 RMS(Int)= 0.00204029 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00204029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 -0.00247 0.00000 -0.01455 -0.01472 2.59777 R2 4.04223 0.00035 0.00000 -0.02257 -0.02245 4.01978 R3 2.02969 -0.00025 0.00000 -0.00191 -0.00191 2.02778 R4 2.02976 0.00029 0.00000 0.00294 0.00294 2.03270 R5 2.61646 -0.00201 0.00000 -0.02683 -0.02667 2.58979 R6 2.03295 0.00046 0.00000 0.00547 0.00547 2.03842 R7 4.04124 -0.00018 0.00000 -0.01124 -0.01141 4.02983 R8 2.03073 -0.00041 0.00000 -0.00585 -0.00585 2.02489 R9 2.02875 0.00045 0.00000 0.00632 0.00632 2.03508 R10 2.61424 -0.00266 0.00000 -0.02429 -0.02447 2.58978 R11 2.02992 0.00028 0.00000 0.00216 0.00216 2.03207 R12 2.02988 -0.00033 0.00000 -0.00313 -0.00313 2.02676 R13 2.61485 -0.00181 0.00000 -0.01756 -0.01729 2.59757 R14 2.03307 0.00036 0.00000 0.00455 0.00455 2.03761 R15 2.02895 0.00034 0.00000 0.00527 0.00527 2.03422 R16 2.03039 -0.00031 0.00000 -0.00397 -0.00397 2.02643 A1 1.79892 0.00027 0.00000 0.02400 0.01693 1.81585 A2 2.09652 -0.00027 0.00000 -0.02692 -0.02585 2.07067 A3 2.06826 0.00009 0.00000 0.01336 0.01372 2.08198 A4 1.75742 -0.00001 0.00000 0.01514 0.01878 1.77620 A5 1.60245 -0.00014 0.00000 -0.01209 -0.01045 1.59200 A6 2.00167 0.00012 0.00000 0.00025 -0.00029 2.00138 A7 2.12645 -0.00085 0.00000 -0.01588 -0.01972 2.10673 A8 2.04871 0.00035 0.00000 0.00590 0.00739 2.05610 A9 2.04768 0.00044 0.00000 0.01063 0.01229 2.05997 A10 1.80761 0.00029 0.00000 0.00080 -0.00618 1.80143 A11 2.08227 -0.00028 0.00000 0.00928 0.01023 2.09249 A12 2.07909 0.00011 0.00000 -0.01121 -0.01071 2.06838 A13 1.77513 -0.00010 0.00000 -0.02830 -0.02452 1.75061 A14 1.58824 -0.00013 0.00000 0.01593 0.01730 1.60554 A15 1.99900 0.00015 0.00000 0.00790 0.00753 2.00653 A16 1.79957 0.00034 0.00000 0.01998 0.01218 1.81176 A17 1.60642 -0.00025 0.00000 -0.02905 -0.02678 1.57963 A18 1.75445 0.00006 0.00000 0.02419 0.02794 1.78239 A19 2.06664 0.00010 0.00000 0.02264 0.02319 2.08983 A20 2.09759 -0.00032 0.00000 -0.03183 -0.03065 2.06694 A21 2.00139 0.00014 0.00000 0.00189 0.00150 2.00289 A22 2.12355 -0.00075 0.00000 -0.00176 -0.00545 2.11810 A23 2.04942 0.00032 0.00000 0.00141 0.00271 2.05213 A24 2.04985 0.00038 0.00000 0.00091 0.00261 2.05246 A25 1.80832 0.00011 0.00000 -0.00156 -0.00763 1.80069 A26 1.58500 -0.00003 0.00000 0.03055 0.03140 1.61640 A27 1.77507 -0.00003 0.00000 -0.02621 -0.02271 1.75237 A28 2.07759 0.00010 0.00000 -0.00443 -0.00398 2.07361 A29 2.08431 -0.00021 0.00000 -0.00042 0.00026 2.08457 A30 1.99960 0.00011 0.00000 0.00425 0.00408 2.00368 D1 1.16532 -0.00028 0.00000 -0.09345 -0.09541 1.06991 D2 -1.60012 -0.00022 0.00000 -0.09790 -0.09812 -1.69824 D3 3.09894 -0.00023 0.00000 -0.07018 -0.07261 3.02633 D4 0.33350 -0.00017 0.00000 -0.07462 -0.07533 0.25817 D5 -0.56925 -0.00031 0.00000 -0.09762 -0.09773 -0.66697 D6 2.94849 -0.00025 0.00000 -0.10206 -0.10044 2.84806 D7 -0.07901 0.00019 0.00000 0.19492 0.19503 0.11603 D8 -2.17674 0.00008 0.00000 0.19097 0.19131 -1.98543 D9 2.09381 -0.00002 0.00000 0.18237 0.18275 2.27656 D10 -2.25403 0.00039 0.00000 0.20889 0.20876 -2.04528 D11 1.93142 0.00028 0.00000 0.20493 0.20503 2.13645 D12 -0.08121 0.00018 0.00000 0.19634 0.19647 0.11526 D13 2.01249 0.00029 0.00000 0.20944 0.20916 2.22165 D14 -0.08524 0.00018 0.00000 0.20549 0.20543 0.12019 D15 -2.09787 0.00009 0.00000 0.19689 0.19687 -1.90100 D16 -1.08876 -0.00017 0.00000 -0.09989 -0.09718 -1.18594 D17 -3.04377 -0.00011 0.00000 -0.06971 -0.06720 -3.11097 D18 0.63766 -0.00011 0.00000 -0.08415 -0.08386 0.55381 D19 1.67689 -0.00025 0.00000 -0.09642 -0.09548 1.58141 D20 -0.27812 -0.00019 0.00000 -0.06624 -0.06550 -0.34362 D21 -2.87987 -0.00019 0.00000 -0.08067 -0.08216 -2.96203 D22 -0.08261 0.00028 0.00000 0.21277 0.21283 0.13021 D23 2.00845 0.00037 0.00000 0.23144 0.23122 2.23968 D24 -2.25785 0.00047 0.00000 0.23001 0.22990 -2.02795 D25 2.08767 0.00004 0.00000 0.21112 0.21132 2.29899 D26 -2.10445 0.00014 0.00000 0.22979 0.22972 -1.87473 D27 -0.08756 0.00023 0.00000 0.22836 0.22839 0.14083 D28 -2.18273 0.00015 0.00000 0.21970 0.22000 -1.96273 D29 -0.09166 0.00024 0.00000 0.23837 0.23840 0.14674 D30 1.92522 0.00034 0.00000 0.23694 0.23707 2.16229 D31 1.16765 -0.00024 0.00000 -0.10593 -0.10746 1.06019 D32 -1.59824 -0.00020 0.00000 -0.10781 -0.10767 -1.70592 D33 -0.57147 -0.00018 0.00000 -0.09074 -0.09058 -0.66205 D34 2.94582 -0.00014 0.00000 -0.09262 -0.09079 2.85503 D35 3.09853 -0.00007 0.00000 -0.07646 -0.07889 3.01964 D36 0.33264 -0.00002 0.00000 -0.07835 -0.07911 0.25353 D37 -1.09099 -0.00009 0.00000 -0.08921 -0.08617 -1.17716 D38 0.63151 -0.00003 0.00000 -0.05524 -0.05471 0.57680 D39 -3.04743 -0.00002 0.00000 -0.05518 -0.05277 -3.10020 D40 1.67482 -0.00014 0.00000 -0.08722 -0.08594 1.58888 D41 -2.88587 -0.00009 0.00000 -0.05325 -0.05447 -2.94035 D42 -0.28162 -0.00008 0.00000 -0.05320 -0.05254 -0.33416 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.331189 0.001800 NO RMS Displacement 0.128199 0.001200 NO Predicted change in Energy=-1.595171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.777705 -1.713954 -0.556338 2 6 0 -5.479555 -0.535461 -0.647479 3 6 0 -4.881488 0.599809 -1.128760 4 6 0 -3.453081 1.075977 0.381355 5 6 0 -3.499952 -0.001284 1.227196 6 6 0 -3.192569 -1.267772 0.790190 7 1 0 -5.242606 -2.553669 -0.076556 8 1 0 -6.357089 -0.423399 -0.030280 9 1 0 -4.104384 0.087576 2.115682 10 1 0 -2.444076 -1.385263 0.025520 11 1 0 -3.276290 -2.094121 1.468458 12 1 0 -4.077546 -1.970747 -1.331500 13 1 0 -5.432358 1.518055 -1.167856 14 1 0 -4.113097 0.498534 -1.876469 15 1 0 -2.676421 1.138906 -0.359703 16 1 0 -3.810283 2.021886 0.739052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374680 0.000000 3 C 2.385777 1.370457 0.000000 4 C 3.227632 2.786006 2.132494 0.000000 5 C 2.783322 2.778233 2.796512 1.370450 0.000000 6 C 2.127174 2.798835 3.165860 2.393360 1.374573 7 H 1.073054 2.110749 3.343944 4.072642 3.354293 8 H 2.106353 1.078683 2.104997 3.294060 3.150025 9 H 3.292197 3.148703 3.375304 2.099767 1.078259 10 H 2.427430 3.223232 3.348708 2.683731 2.115254 11 H 2.549230 3.429429 4.071788 3.355975 2.118537 12 H 1.075659 2.119802 2.700960 3.550543 3.280141 13 H 3.353864 2.118950 1.071523 2.552062 3.432033 14 H 2.660742 2.108737 1.076917 2.422154 3.202889 15 H 3.548643 3.277786 2.396747 1.075328 2.120491 16 H 4.070680 3.353947 2.580408 1.072513 2.104235 6 7 8 9 10 6 C 0.000000 7 H 2.570493 0.000000 8 H 3.376436 2.404634 0.000000 9 H 2.103640 3.616302 3.152924 0.000000 10 H 1.076461 3.034364 4.029885 3.048714 0.000000 11 H 1.072338 2.542569 3.811673 2.421660 1.810285 12 H 2.403940 1.808881 3.046930 4.015032 2.202843 13 H 4.075712 4.219701 2.432786 3.819870 4.333962 14 H 3.328404 3.719061 3.048586 4.013257 3.154660 15 H 2.716755 4.505618 4.012061 3.044981 2.563944 16 H 3.347541 4.863381 3.613518 2.392313 3.739561 11 12 13 14 15 11 H 0.000000 12 H 2.914961 0.000000 13 H 4.964533 3.746202 0.000000 14 H 4.314005 2.528953 1.811631 0.000000 15 H 3.762244 3.546474 2.896904 2.185107 0.000000 16 H 4.214106 4.505523 2.553678 3.041915 1.809022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138474 1.141335 0.121543 2 6 0 -1.385621 -0.099591 -0.415828 3 6 0 -0.986435 -1.236817 0.236492 4 6 0 1.140893 -1.143856 0.120890 5 6 0 1.385726 0.095796 -0.409632 6 6 0 0.983342 1.241619 0.234283 7 1 0 -1.367836 2.010523 -0.464418 8 1 0 -1.566630 -0.161240 -1.477427 9 1 0 1.570149 0.157350 -1.470218 10 1 0 0.974671 1.256008 1.310613 11 1 0 1.156960 2.194007 -0.226938 12 1 0 -1.224423 1.281038 1.184622 13 1 0 -1.160745 -2.196262 -0.207628 14 1 0 -0.965665 -1.231354 1.313195 15 1 0 1.214686 -1.293495 1.183195 16 1 0 1.372240 -2.007487 -0.471481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055301 3.7751186 2.4105360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8972903824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998706 0.000555 0.000094 -0.050860 Ang= 5.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. 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) = -231.601707094 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004140454 -0.010062495 0.001573439 2 6 -0.005681534 0.001011977 0.002443159 3 6 0.000716434 0.007476101 -0.005373846 4 6 0.002207040 0.010027599 -0.004161453 5 6 -0.002165347 -0.001706068 0.006565769 6 6 0.001584696 -0.008047148 -0.000925703 7 1 0.000555762 -0.002107683 -0.000471428 8 1 0.001600691 0.000312859 -0.001013571 9 1 0.000428264 -0.000583161 -0.001275753 10 1 -0.001026745 0.000002407 0.001026852 11 1 0.000273493 -0.001720380 0.000224542 12 1 -0.000309191 0.000733609 0.001151840 13 1 -0.000160512 0.002174801 -0.000089774 14 1 -0.001570598 0.000773528 0.000994759 15 1 -0.001006603 -0.000733823 0.000512627 16 1 0.000413697 0.002447875 -0.001181460 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062495 RMS 0.003301396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012888090 RMS 0.002572437 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08026 0.00257 0.01197 0.01612 0.01940 Eigenvalues --- 0.01992 0.03506 0.03834 0.04129 0.05265 Eigenvalues --- 0.06275 0.06423 0.06565 0.06972 0.07432 Eigenvalues --- 0.07832 0.07956 0.08271 0.08510 0.08701 Eigenvalues --- 0.09597 0.09847 0.14191 0.14933 0.15163 Eigenvalues --- 0.15982 0.19185 0.24644 0.34413 0.34447 Eigenvalues --- 0.34447 0.34453 0.34454 0.34455 0.34500 Eigenvalues --- 0.34518 0.34620 0.35609 0.38000 0.38235 Eigenvalues --- 0.40283 0.482591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57582 -0.54554 0.14894 0.14864 -0.14390 R13 D33 D34 D18 D21 1 -0.14335 -0.12032 -0.11131 0.10903 0.10859 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04175 -0.14390 -0.00130 -0.08026 2 R2 -0.60732 0.57582 -0.00141 0.00257 3 R3 0.00381 -0.00047 -0.00058 0.01197 4 R4 0.00287 -0.00653 0.00096 0.01612 5 R5 -0.04494 0.14864 0.00008 0.01940 6 R6 0.00002 -0.00085 -0.00053 0.01992 7 R7 0.60860 -0.54554 -0.00019 0.03506 8 R8 -0.00376 0.00555 0.00025 0.03834 9 R9 -0.00283 0.00882 0.00014 0.04129 10 R10 -0.04206 0.14894 0.00005 0.05265 11 R11 -0.00282 0.01045 -0.00042 0.06275 12 R12 -0.00376 0.00470 0.00011 0.06423 13 R13 0.04558 -0.14335 0.00068 0.06565 14 R14 0.00002 0.00039 -0.00008 0.06972 15 R15 0.00286 -0.00551 -0.00068 0.07432 16 R16 0.00381 -0.00175 0.00015 0.07832 17 A1 0.12420 -0.09865 0.00173 0.07956 18 A2 -0.03618 0.03800 -0.00006 0.08271 19 A3 -0.01838 0.04029 -0.00142 0.08510 20 A4 0.01765 -0.00528 -0.00032 0.08701 21 A5 -0.00480 -0.08533 0.00177 0.09597 22 A6 -0.02071 0.02271 0.00116 0.09847 23 A7 -0.01372 -0.00009 0.00011 0.14191 24 A8 0.00037 0.00424 -0.00003 0.14933 25 A9 0.01288 -0.00459 0.00053 0.15163 26 A10 -0.10839 0.09778 0.00032 0.15982 27 A11 0.03175 -0.05791 0.00004 0.19185 28 A12 0.01455 -0.02002 0.00518 0.24644 29 A13 -0.01109 0.00785 -0.00075 0.34413 30 A14 -0.00807 0.09594 -0.00006 0.34447 31 A15 0.01979 -0.02254 -0.00021 0.34447 32 A16 -0.12496 0.09925 -0.00027 0.34453 33 A17 0.00624 0.09529 0.00002 0.34454 34 A18 -0.01804 0.00860 0.00079 0.34455 35 A19 0.01677 -0.02572 -0.00019 0.34500 36 A20 0.03655 -0.05644 -0.00267 0.34518 37 A21 0.02020 -0.02279 0.00052 0.34620 38 A22 0.01378 -0.01429 -0.00418 0.35609 39 A23 -0.00054 0.00349 0.00064 0.38000 40 A24 -0.01261 0.00721 0.00200 0.38235 41 A25 0.10827 -0.09341 -0.00263 0.40283 42 A26 0.00742 -0.08703 0.02240 0.48259 43 A27 0.01220 -0.00400 0.000001000.00000 44 A28 -0.01530 0.03701 0.000001000.00000 45 A29 -0.03235 0.03639 0.000001000.00000 46 A30 -0.02009 0.02178 0.000001000.00000 47 D1 0.05454 -0.04451 0.000001000.00000 48 D2 0.05309 -0.04224 0.000001000.00000 49 D3 0.14447 -0.10055 0.000001000.00000 50 D4 0.14301 -0.09827 0.000001000.00000 51 D5 -0.00916 0.10396 0.000001000.00000 52 D6 -0.01061 0.10624 0.000001000.00000 53 D7 0.00371 -0.00701 0.000001000.00000 54 D8 -0.00311 -0.00194 0.000001000.00000 55 D9 0.01413 -0.00407 0.000001000.00000 56 D10 -0.01579 -0.00567 0.000001000.00000 57 D11 -0.02261 -0.00061 0.000001000.00000 58 D12 -0.00537 -0.00274 0.000001000.00000 59 D13 0.00451 -0.00782 0.000001000.00000 60 D14 -0.00232 -0.00276 0.000001000.00000 61 D15 0.01493 -0.00488 0.000001000.00000 62 D16 0.06408 -0.05584 0.000001000.00000 63 D17 0.13901 -0.10721 0.000001000.00000 64 D18 -0.00473 0.10903 0.000001000.00000 65 D19 0.06292 -0.05629 0.000001000.00000 66 D20 0.13785 -0.10765 0.000001000.00000 67 D21 -0.00589 0.10859 0.000001000.00000 68 D22 -0.00350 0.00656 0.000001000.00000 69 D23 -0.00384 0.02315 0.000001000.00000 70 D24 0.01643 0.02375 0.000001000.00000 71 D25 -0.01443 -0.01652 0.000001000.00000 72 D26 -0.01477 0.00007 0.000001000.00000 73 D27 0.00550 0.00067 0.000001000.00000 74 D28 0.00268 -0.01763 0.000001000.00000 75 D29 0.00233 -0.00104 0.000001000.00000 76 D30 0.02261 -0.00044 0.000001000.00000 77 D31 -0.05318 0.04644 0.000001000.00000 78 D32 -0.05222 0.05545 0.000001000.00000 79 D33 0.01060 -0.12032 0.000001000.00000 80 D34 0.01156 -0.11131 0.000001000.00000 81 D35 -0.14336 0.09762 0.000001000.00000 82 D36 -0.14240 0.10663 0.000001000.00000 83 D37 -0.06441 0.05173 0.000001000.00000 84 D38 0.00448 -0.09562 0.000001000.00000 85 D39 -0.13912 0.10425 0.000001000.00000 86 D40 -0.06288 0.04195 0.000001000.00000 87 D41 0.00600 -0.10540 0.000001000.00000 88 D42 -0.13759 0.09447 0.000001000.00000 RFO step: Lambda0=2.111659091D-05 Lambda=-1.90448327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04267307 RMS(Int)= 0.00072135 Iteration 2 RMS(Cart)= 0.00093680 RMS(Int)= 0.00021479 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00021479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59777 0.01207 0.00000 0.01818 0.01809 2.61586 R2 4.01978 -0.00064 0.00000 0.02733 0.02735 4.04712 R3 2.02778 0.00120 0.00000 0.00227 0.00227 2.03005 R4 2.03270 -0.00121 0.00000 -0.00307 -0.00307 2.02963 R5 2.58979 0.00993 0.00000 0.02327 0.02334 2.61313 R6 2.03842 -0.00185 0.00000 -0.00427 -0.00427 2.03415 R7 4.02983 0.00157 0.00000 0.01620 0.01617 4.04600 R8 2.02489 0.00195 0.00000 0.00494 0.00494 2.02982 R9 2.03508 -0.00188 0.00000 -0.00514 -0.00514 2.02994 R10 2.58978 0.01289 0.00000 0.02633 0.02625 2.61603 R11 2.03207 -0.00112 0.00000 -0.00252 -0.00252 2.02956 R12 2.02676 0.00163 0.00000 0.00350 0.00350 2.03026 R13 2.59757 0.00893 0.00000 0.01480 0.01490 2.61247 R14 2.03761 -0.00134 0.00000 -0.00311 -0.00311 2.03450 R15 2.03422 -0.00144 0.00000 -0.00417 -0.00417 2.03004 R16 2.02643 0.00145 0.00000 0.00329 0.00329 2.02971 A1 1.81585 -0.00085 0.00000 -0.00770 -0.00843 1.80742 A2 2.07067 0.00109 0.00000 0.01360 0.01375 2.08441 A3 2.08198 -0.00024 0.00000 -0.00341 -0.00348 2.07850 A4 1.77620 -0.00001 0.00000 -0.00764 -0.00728 1.76892 A5 1.59200 0.00016 0.00000 -0.00216 -0.00194 1.59005 A6 2.00138 -0.00053 0.00000 -0.00149 -0.00160 1.99978 A7 2.10673 0.00396 0.00000 0.01702 0.01663 2.12336 A8 2.05610 -0.00164 0.00000 -0.00649 -0.00636 2.04974 A9 2.05997 -0.00211 0.00000 -0.01001 -0.00981 2.05016 A10 1.80143 -0.00136 0.00000 0.00109 0.00040 1.80183 A11 2.09249 0.00136 0.00000 0.00216 0.00219 2.09468 A12 2.06838 -0.00045 0.00000 0.00164 0.00175 2.07013 A13 1.75061 0.00024 0.00000 0.00489 0.00530 1.75591 A14 1.60554 0.00033 0.00000 -0.00405 -0.00397 1.60157 A15 2.00653 -0.00055 0.00000 -0.00510 -0.00514 2.00139 A16 1.81176 -0.00118 0.00000 -0.00397 -0.00485 1.80691 A17 1.57963 0.00026 0.00000 0.00809 0.00842 1.58806 A18 1.78239 -0.00006 0.00000 -0.01129 -0.01093 1.77146 A19 2.08983 -0.00017 0.00000 -0.00946 -0.00946 2.08037 A20 2.06694 0.00121 0.00000 0.01601 0.01621 2.08315 A21 2.00289 -0.00058 0.00000 -0.00366 -0.00371 1.99918 A22 2.11810 0.00365 0.00000 0.00749 0.00715 2.12525 A23 2.05213 -0.00142 0.00000 -0.00267 -0.00259 2.04954 A24 2.05246 -0.00205 0.00000 -0.00422 -0.00403 2.04843 A25 1.80069 -0.00067 0.00000 0.00081 0.00032 1.80101 A26 1.61640 0.00016 0.00000 -0.01411 -0.01416 1.60224 A27 1.75237 0.00001 0.00000 0.00400 0.00435 1.75671 A28 2.07361 -0.00044 0.00000 -0.00276 -0.00270 2.07091 A29 2.08457 0.00106 0.00000 0.00872 0.00871 2.09327 A30 2.00368 -0.00040 0.00000 -0.00185 -0.00188 2.00180 D1 1.06991 0.00039 0.00000 0.03198 0.03186 1.10178 D2 -1.69824 0.00026 0.00000 0.03271 0.03276 -1.66549 D3 3.02633 0.00033 0.00000 0.02386 0.02363 3.04996 D4 0.25817 0.00020 0.00000 0.02459 0.02453 0.28270 D5 -0.66697 0.00081 0.00000 0.04045 0.04048 -0.62649 D6 2.84806 0.00068 0.00000 0.04118 0.04137 2.88943 D7 0.11603 -0.00029 0.00000 -0.05962 -0.05951 0.05651 D8 -1.98543 0.00024 0.00000 -0.05268 -0.05260 -2.03804 D9 2.27656 0.00062 0.00000 -0.04815 -0.04806 2.22850 D10 -2.04528 -0.00115 0.00000 -0.06816 -0.06811 -2.11339 D11 2.13645 -0.00061 0.00000 -0.06123 -0.06120 2.07524 D12 0.11526 -0.00024 0.00000 -0.05669 -0.05667 0.05859 D13 2.22165 -0.00064 0.00000 -0.06517 -0.06514 2.15651 D14 0.12019 -0.00010 0.00000 -0.05823 -0.05823 0.06196 D15 -1.90100 0.00027 0.00000 -0.05370 -0.05369 -1.95470 D16 -1.18594 0.00040 0.00000 0.02934 0.02968 -1.15626 D17 -3.11097 0.00043 0.00000 0.02150 0.02178 -3.08920 D18 0.55381 -0.00016 0.00000 0.02572 0.02578 0.57959 D19 1.58141 0.00063 0.00000 0.02935 0.02950 1.61091 D20 -0.34362 0.00066 0.00000 0.02151 0.02160 -0.32202 D21 -2.96203 0.00008 0.00000 0.02573 0.02561 -2.93642 D22 0.13021 -0.00067 0.00000 -0.07176 -0.07166 0.05855 D23 2.23968 -0.00095 0.00000 -0.07988 -0.07984 2.15984 D24 -2.02795 -0.00149 0.00000 -0.08295 -0.08290 -2.11085 D25 2.29899 0.00040 0.00000 -0.06699 -0.06693 2.23207 D26 -1.87473 0.00012 0.00000 -0.07511 -0.07510 -1.94983 D27 0.14083 -0.00042 0.00000 -0.07818 -0.07816 0.06267 D28 -1.96273 -0.00006 0.00000 -0.07248 -0.07240 -2.03513 D29 0.14674 -0.00034 0.00000 -0.08060 -0.08058 0.06615 D30 2.16229 -0.00088 0.00000 -0.08367 -0.08364 2.07866 D31 1.06019 0.00020 0.00000 0.04093 0.04089 1.10108 D32 -1.70592 0.00014 0.00000 0.04013 0.04025 -1.66567 D33 -0.66205 0.00066 0.00000 0.03685 0.03693 -0.62512 D34 2.85503 0.00060 0.00000 0.03605 0.03629 2.89131 D35 3.01964 -0.00010 0.00000 0.03204 0.03183 3.05147 D36 0.25353 -0.00015 0.00000 0.03125 0.03119 0.28472 D37 -1.17716 0.00005 0.00000 0.02139 0.02180 -1.15536 D38 0.57680 -0.00031 0.00000 0.00414 0.00426 0.58106 D39 -3.10020 0.00002 0.00000 0.01190 0.01215 -3.08805 D40 1.58888 0.00024 0.00000 0.02250 0.02274 1.61162 D41 -2.94035 -0.00012 0.00000 0.00526 0.00520 -2.93515 D42 -0.33416 0.00021 0.00000 0.01301 0.01309 -0.32107 Item Value Threshold Converged? Maximum Force 0.012888 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.116550 0.001800 NO RMS Displacement 0.042709 0.001200 NO Predicted change in Energy=-1.047328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.760342 -1.725645 -0.577862 2 6 0 -5.479429 -0.544921 -0.648328 3 6 0 -4.910505 0.624409 -1.118600 4 6 0 -3.429890 1.078392 0.359833 5 6 0 -3.502186 0.004849 1.230858 6 6 0 -3.204222 -1.282774 0.825350 7 1 0 -5.210122 -2.591551 -0.128493 8 1 0 -6.350347 -0.456377 -0.021949 9 1 0 -4.117035 0.117876 2.107374 10 1 0 -2.444501 -1.425088 0.079303 11 1 0 -3.317505 -2.100757 1.512162 12 1 0 -4.037738 -1.943343 -1.342064 13 1 0 -5.477777 1.536531 -1.116887 14 1 0 -4.167055 0.560210 -1.891299 15 1 0 -2.660238 1.094517 -0.389062 16 1 0 -3.749608 2.048747 0.692180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384255 0.000000 3 C 2.416133 1.382810 0.000000 4 C 3.242222 2.802169 2.141049 0.000000 5 C 2.801613 2.782639 2.808411 1.384343 0.000000 6 C 2.141646 2.809398 3.213672 2.417175 1.382458 7 H 1.074256 2.128719 3.378236 4.108061 3.392075 8 H 2.109075 1.076425 2.108053 3.321197 3.145517 9 H 3.320076 3.144728 3.360517 2.109184 1.076612 10 H 2.425968 3.242674 3.422951 2.705014 2.118844 11 H 2.567234 3.429615 4.109147 3.383413 2.132326 12 H 1.074036 2.124930 2.721215 3.520911 3.271421 13 H 3.383350 2.133541 1.074135 2.566016 3.429419 14 H 2.702265 2.118635 1.074199 2.424773 3.240115 15 H 3.521278 3.271516 2.411832 1.073996 2.126122 16 H 4.108604 3.393576 2.579795 1.074366 2.128124 6 7 8 9 10 6 C 0.000000 7 H 2.578051 0.000000 8 H 3.361391 2.422898 0.000000 9 H 2.106806 3.678985 3.138704 0.000000 10 H 1.074252 3.008733 4.025455 3.048144 0.000000 11 H 1.074077 2.552377 3.775661 2.432254 1.808798 12 H 2.414287 1.807598 3.049907 4.019146 2.197106 13 H 4.109722 4.253190 2.435560 3.776249 4.404864 14 H 3.421084 3.758865 3.048718 4.023375 3.285099 15 H 2.724376 4.489644 4.019571 3.050947 2.571832 16 H 3.378492 4.933454 3.680960 2.421991 3.761178 11 12 13 14 15 11 H 0.000000 12 H 2.947901 0.000000 13 H 4.980817 3.772790 0.000000 14 H 4.402957 2.566351 1.808565 0.000000 15 H 3.775769 3.469051 2.943405 2.193787 0.000000 16 H 4.251761 4.489761 2.553753 3.010709 1.807309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107647 1.183480 0.151832 2 6 0 -1.390689 -0.047628 -0.414226 3 6 0 -1.032412 -1.230892 0.205197 4 6 0 1.107449 -1.184082 0.151396 5 6 0 1.390314 0.047778 -0.413328 6 6 0 1.032799 1.231341 0.205181 7 1 0 -1.325542 2.080036 -0.398383 8 1 0 -1.567794 -0.076671 -1.475584 9 1 0 1.567103 0.077876 -1.474899 10 1 0 1.038885 1.273942 1.278570 11 1 0 1.222621 2.169453 -0.282215 12 1 0 -1.157354 1.291211 1.219295 13 1 0 -1.221876 -2.170244 -0.280074 14 1 0 -1.037602 -1.271658 1.278610 15 1 0 1.155245 -1.294557 1.218626 16 1 0 1.327428 -2.079376 -0.400256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229706 3.7535647 2.3756902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6167454809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.000541 -0.000104 0.015502 Ang= -1.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602664257 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000770776 0.001746027 0.000091500 2 6 0.001612023 -0.000380930 -0.000357516 3 6 -0.000640218 -0.001359320 0.000804900 4 6 -0.000443246 -0.001573104 0.000976397 5 6 0.000313956 0.000209376 -0.001425438 6 6 -0.000419550 0.001532405 0.000288312 7 1 -0.000056997 0.000094925 -0.000286744 8 1 0.000106372 0.000086957 -0.000022140 9 1 0.000095957 0.000047517 -0.000183247 10 1 0.000074582 -0.000193578 -0.000056593 11 1 -0.000229290 0.000381711 0.000098151 12 1 0.000225120 0.000429582 -0.000005902 13 1 -0.000225290 -0.000441225 0.000300925 14 1 0.000051297 0.000150187 -0.000180745 15 1 0.000124071 -0.000559662 0.000014723 16 1 0.000181990 -0.000170867 -0.000056582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746027 RMS 0.000633620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374196 RMS 0.000489333 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08019 -0.00073 0.01200 0.01589 0.01938 Eigenvalues --- 0.01982 0.03501 0.03827 0.04080 0.05225 Eigenvalues --- 0.06280 0.06399 0.06559 0.06948 0.07465 Eigenvalues --- 0.07840 0.07991 0.08279 0.08532 0.08685 Eigenvalues --- 0.09614 0.09848 0.14160 0.14956 0.15207 Eigenvalues --- 0.15906 0.19242 0.24693 0.34413 0.34447 Eigenvalues --- 0.34447 0.34453 0.34454 0.34456 0.34500 Eigenvalues --- 0.34526 0.34620 0.35608 0.38000 0.38271 Eigenvalues --- 0.40340 0.493711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57589 -0.54640 0.14819 0.14721 -0.14531 R13 D33 D34 D18 D21 1 -0.14365 -0.11959 -0.11093 0.10849 0.10828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04131 -0.14531 0.00000 -0.08019 2 R2 -0.60882 0.57589 -0.00104 -0.00073 3 R3 0.00378 -0.00054 0.00001 0.01200 4 R4 0.00284 -0.00646 -0.00002 0.01589 5 R5 -0.04547 0.14721 -0.00004 0.01938 6 R6 0.00000 -0.00100 -0.00008 0.01982 7 R7 0.60852 -0.54640 0.00002 0.03501 8 R8 -0.00379 0.00542 0.00026 0.03827 9 R9 -0.00285 0.00891 0.00009 0.04080 10 R10 -0.04142 0.14819 -0.00002 0.05225 11 R11 -0.00285 0.01047 -0.00004 0.06280 12 R12 -0.00379 0.00461 0.00006 0.06399 13 R13 0.04554 -0.14365 0.00002 0.06559 14 R14 0.00000 0.00018 -0.00019 0.06948 15 R15 0.00284 -0.00542 0.00033 0.07465 16 R16 0.00378 -0.00183 0.00010 0.07840 17 A1 0.12378 -0.09927 0.00036 0.07991 18 A2 -0.03639 0.03808 0.00009 0.08279 19 A3 -0.01587 0.03773 0.00005 0.08532 20 A4 0.01782 -0.00466 0.00010 0.08685 21 A5 -0.00561 -0.08544 -0.00039 0.09614 22 A6 -0.02015 0.02180 -0.00015 0.09848 23 A7 -0.00959 -0.00327 -0.00030 0.14160 24 A8 -0.00155 0.00574 -0.00008 0.14956 25 A9 0.01059 -0.00294 -0.00020 0.15207 26 A10 -0.10756 0.09690 0.00000 0.15906 27 A11 0.03107 -0.05741 0.00007 0.19242 28 A12 0.01543 -0.02079 -0.00035 0.24693 29 A13 -0.01118 0.00814 0.00004 0.34413 30 A14 -0.00824 0.09570 0.00002 0.34447 31 A15 0.01980 -0.02234 0.00002 0.34447 32 A16 -0.12374 0.09902 0.00003 0.34453 33 A17 0.00572 0.09584 -0.00001 0.34454 34 A18 -0.01794 0.00776 -0.00008 0.34456 35 A19 0.01569 -0.02449 0.00001 0.34500 36 A20 0.03660 -0.05679 0.00025 0.34526 37 A21 0.02011 -0.02189 -0.00009 0.34620 38 A22 0.00956 -0.01167 0.00001 0.35608 39 A23 0.00151 0.00216 -0.00020 0.38000 40 A24 -0.01055 0.00614 -0.00025 0.38271 41 A25 0.10777 -0.09260 0.00014 0.40340 42 A26 0.00799 -0.08775 -0.00435 0.49371 43 A27 0.01130 -0.00369 0.000001000.00000 44 A28 -0.01541 0.03706 0.000001000.00000 45 A29 -0.03115 0.03491 0.000001000.00000 46 A30 -0.01982 0.02137 0.000001000.00000 47 D1 0.05206 -0.04274 0.000001000.00000 48 D2 0.05140 -0.04076 0.000001000.00000 49 D3 0.14363 -0.09987 0.000001000.00000 50 D4 0.14296 -0.09789 0.000001000.00000 51 D5 -0.01044 0.10625 0.000001000.00000 52 D6 -0.01111 0.10823 0.000001000.00000 53 D7 0.00050 -0.00377 0.000001000.00000 54 D8 -0.00426 -0.00112 0.000001000.00000 55 D9 0.01286 -0.00295 0.000001000.00000 56 D10 -0.01735 -0.00343 0.000001000.00000 57 D11 -0.02212 -0.00078 0.000001000.00000 58 D12 -0.00499 -0.00262 0.000001000.00000 59 D13 0.00256 -0.00551 0.000001000.00000 60 D14 -0.00221 -0.00286 0.000001000.00000 61 D15 0.01492 -0.00470 0.000001000.00000 62 D16 0.06433 -0.05552 0.000001000.00000 63 D17 0.13969 -0.10717 0.000001000.00000 64 D18 -0.00405 0.10849 0.000001000.00000 65 D19 0.06251 -0.05573 0.000001000.00000 66 D20 0.13788 -0.10738 0.000001000.00000 67 D21 -0.00586 0.10828 0.000001000.00000 68 D22 -0.00049 0.00313 0.000001000.00000 69 D23 -0.00245 0.02129 0.000001000.00000 70 D24 0.01747 0.02206 0.000001000.00000 71 D25 -0.01285 -0.01885 0.000001000.00000 72 D26 -0.01481 -0.00069 0.000001000.00000 73 D27 0.00511 0.00008 0.000001000.00000 74 D28 0.00423 -0.01948 0.000001000.00000 75 D29 0.00227 -0.00132 0.000001000.00000 76 D30 0.02219 -0.00056 0.000001000.00000 77 D31 -0.05225 0.04632 0.000001000.00000 78 D32 -0.05149 0.05499 0.000001000.00000 79 D33 0.01039 -0.11959 0.000001000.00000 80 D34 0.01115 -0.11093 0.000001000.00000 81 D35 -0.14371 0.09800 0.000001000.00000 82 D36 -0.14294 0.10666 0.000001000.00000 83 D37 -0.06405 0.05086 0.000001000.00000 84 D38 0.00429 -0.09597 0.000001000.00000 85 D39 -0.13944 0.10432 0.000001000.00000 86 D40 -0.06235 0.04139 0.000001000.00000 87 D41 0.00598 -0.10543 0.000001000.00000 88 D42 -0.13775 0.09486 0.000001000.00000 RFO step: Lambda0=3.596629244D-11 Lambda=-1.48782922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12224415 RMS(Int)= 0.00976007 Iteration 2 RMS(Cart)= 0.01058634 RMS(Int)= 0.00196512 Iteration 3 RMS(Cart)= 0.00007097 RMS(Int)= 0.00196394 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00196394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61586 -0.00227 0.00000 -0.02877 -0.02876 2.58710 R2 4.04712 -0.00026 0.00000 -0.04874 -0.04865 3.99847 R3 2.03005 -0.00017 0.00000 -0.00277 -0.00277 2.02728 R4 2.02963 0.00007 0.00000 0.00199 0.00199 2.03162 R5 2.61313 -0.00216 0.00000 -0.01935 -0.01936 2.59377 R6 2.03415 -0.00009 0.00000 -0.00207 -0.00207 2.03208 R7 4.04600 -0.00026 0.00000 -0.03997 -0.04005 4.00595 R8 2.02982 -0.00026 0.00000 -0.00240 -0.00240 2.02742 R9 2.02994 0.00016 0.00000 0.00159 0.00159 2.03153 R10 2.61603 -0.00237 0.00000 -0.03043 -0.03046 2.58557 R11 2.02956 0.00007 0.00000 0.00235 0.00235 2.03191 R12 2.03026 -0.00023 0.00000 -0.00367 -0.00367 2.02658 R13 2.61247 -0.00193 0.00000 -0.01506 -0.01502 2.59744 R14 2.03450 -0.00020 0.00000 -0.00387 -0.00387 2.03064 R15 2.03004 0.00012 0.00000 0.00084 0.00084 2.03088 R16 2.02971 -0.00020 0.00000 -0.00176 -0.00176 2.02795 A1 1.80742 0.00013 0.00000 -0.00222 -0.00848 1.79893 A2 2.08441 -0.00016 0.00000 0.00831 0.00941 2.09382 A3 2.07850 0.00000 0.00000 -0.01664 -0.01630 2.06220 A4 1.76892 0.00008 0.00000 -0.01085 -0.00743 1.76149 A5 1.59005 -0.00014 0.00000 0.01717 0.01831 1.60837 A6 1.99978 0.00014 0.00000 0.00619 0.00579 2.00557 A7 2.12336 -0.00031 0.00000 -0.00018 -0.00379 2.11957 A8 2.04974 0.00018 0.00000 0.00222 0.00376 2.05349 A9 2.05016 0.00013 0.00000 -0.00103 0.00036 2.05052 A10 1.80183 0.00007 0.00000 0.01579 0.00862 1.81045 A11 2.09468 -0.00014 0.00000 -0.02730 -0.02657 2.06812 A12 2.07013 -0.00003 0.00000 0.01211 0.01269 2.08282 A13 1.75591 0.00011 0.00000 0.03350 0.03721 1.79312 A14 1.60157 -0.00005 0.00000 -0.01859 -0.01677 1.58480 A15 2.00139 0.00011 0.00000 0.00002 -0.00048 2.00091 A16 1.80691 0.00014 0.00000 -0.00127 -0.00798 1.79893 A17 1.58806 0.00001 0.00000 0.02953 0.03104 1.61910 A18 1.77146 -0.00002 0.00000 -0.02171 -0.01815 1.75332 A19 2.08037 -0.00011 0.00000 -0.02736 -0.02705 2.05333 A20 2.08315 -0.00012 0.00000 0.01510 0.01627 2.09943 A21 1.99918 0.00017 0.00000 0.00867 0.00835 2.00753 A22 2.12525 -0.00035 0.00000 -0.00857 -0.01231 2.11294 A23 2.04954 0.00006 0.00000 0.00143 0.00298 2.05253 A24 2.04843 0.00027 0.00000 0.00867 0.01018 2.05861 A25 1.80101 0.00005 0.00000 0.01918 0.01244 1.81345 A26 1.60224 -0.00009 0.00000 -0.02469 -0.02311 1.57913 A27 1.75671 0.00006 0.00000 0.03039 0.03396 1.79067 A28 2.07091 0.00003 0.00000 0.00954 0.01009 2.08100 A29 2.09327 -0.00012 0.00000 -0.02080 -0.02016 2.07311 A30 2.00180 0.00008 0.00000 -0.00151 -0.00185 1.99994 D1 1.10178 0.00007 0.00000 0.08979 0.08720 1.18897 D2 -1.66549 0.00006 0.00000 0.08696 0.08606 -1.57943 D3 3.04996 0.00018 0.00000 0.07873 0.07645 3.12641 D4 0.28270 0.00017 0.00000 0.07590 0.07531 0.35801 D5 -0.62649 0.00016 0.00000 0.07619 0.07587 -0.55062 D6 2.88943 0.00015 0.00000 0.07337 0.07473 2.96416 D7 0.05651 -0.00014 0.00000 -0.19674 -0.19667 -0.14016 D8 -2.03804 -0.00016 0.00000 -0.20284 -0.20250 -2.24054 D9 2.22850 -0.00023 0.00000 -0.19957 -0.19919 2.02931 D10 -2.11339 -0.00005 0.00000 -0.20038 -0.20052 -2.31391 D11 2.07524 -0.00006 0.00000 -0.20648 -0.20635 1.86889 D12 0.05859 -0.00013 0.00000 -0.20321 -0.20304 -0.14444 D13 2.15651 -0.00017 0.00000 -0.20945 -0.20978 1.94673 D14 0.06196 -0.00018 0.00000 -0.21555 -0.21561 -0.15365 D15 -1.95470 -0.00025 0.00000 -0.21228 -0.21229 -2.16699 D16 -1.15626 0.00010 0.00000 0.10183 0.10371 -1.05255 D17 -3.08920 -0.00003 0.00000 0.06173 0.06423 -3.02497 D18 0.57959 0.00007 0.00000 0.09312 0.09314 0.67273 D19 1.61091 0.00012 0.00000 0.10532 0.10554 1.71646 D20 -0.32202 0.00000 0.00000 0.06523 0.06606 -0.25596 D21 -2.93642 0.00009 0.00000 0.09661 0.09497 -2.84145 D22 0.05855 -0.00018 0.00000 -0.20655 -0.20633 -0.14778 D23 2.15984 -0.00027 0.00000 -0.22671 -0.22686 1.93298 D24 -2.11085 -0.00010 0.00000 -0.21342 -0.21347 -2.32432 D25 2.23207 -0.00026 0.00000 -0.21652 -0.21619 2.01588 D26 -1.94983 -0.00035 0.00000 -0.23667 -0.23672 -2.18655 D27 0.06267 -0.00018 0.00000 -0.22338 -0.22333 -0.16066 D28 -2.03513 -0.00014 0.00000 -0.21649 -0.21611 -2.25124 D29 0.06615 -0.00024 0.00000 -0.23665 -0.23663 -0.17048 D30 2.07866 -0.00006 0.00000 -0.22336 -0.22324 1.85541 D31 1.10108 0.00008 0.00000 0.09399 0.09157 1.19265 D32 -1.66567 0.00007 0.00000 0.08745 0.08671 -1.57896 D33 -0.62512 0.00003 0.00000 0.06860 0.06845 -0.55667 D34 2.89131 0.00002 0.00000 0.06206 0.06360 2.95491 D35 3.05147 0.00010 0.00000 0.07336 0.07105 3.12252 D36 0.28472 0.00009 0.00000 0.06683 0.06619 0.35091 D37 -1.15536 0.00010 0.00000 0.09597 0.09807 -1.05729 D38 0.58106 0.00004 0.00000 0.08120 0.08135 0.66241 D39 -3.08805 0.00005 0.00000 0.05435 0.05679 -3.03126 D40 1.61162 0.00007 0.00000 0.10103 0.10145 1.71307 D41 -2.93515 0.00001 0.00000 0.08626 0.08474 -2.85041 D42 -0.32107 0.00001 0.00000 0.05941 0.06018 -0.26089 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.374961 0.001800 NO RMS Displacement 0.127587 0.001200 NO Predicted change in Energy=-1.341858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.682641 -1.691245 -0.633547 2 6 0 -5.466422 -0.568786 -0.638675 3 6 0 -4.976115 0.644970 -1.051375 4 6 0 -3.379105 1.024917 0.289888 5 6 0 -3.511998 0.029509 1.219159 6 6 0 -3.273050 -1.283665 0.890909 7 1 0 -5.086200 -2.625063 -0.292955 8 1 0 -6.334996 -0.563606 -0.004729 9 1 0 -4.123156 0.230314 2.079888 10 1 0 -2.466633 -1.518699 0.220521 11 1 0 -3.486582 -2.044752 1.616711 12 1 0 -3.912613 -1.775698 -1.379025 13 1 0 -5.594971 1.513525 -0.934443 14 1 0 -4.302480 0.683904 -1.888283 15 1 0 -2.635941 0.896096 -0.476436 16 1 0 -3.585598 2.043354 0.554906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369034 0.000000 3 C 2.391362 1.372563 0.000000 4 C 3.151107 2.785500 2.119855 0.000000 5 C 2.786381 2.762114 2.770876 1.368225 0.000000 6 C 2.115900 2.767952 3.223745 2.387891 1.374508 7 H 1.072790 2.119520 3.358637 4.071392 3.436765 8 H 2.096964 1.075330 2.098257 3.368604 3.133529 9 H 3.371667 3.135842 3.271740 2.095018 1.074566 10 H 2.381154 3.261791 3.549181 2.703220 2.118258 11 H 2.572777 3.344399 4.070872 3.345875 2.112168 12 H 1.075088 2.102160 2.664212 3.303535 3.189017 13 H 3.345659 2.107136 1.072866 2.578330 3.343513 14 H 2.712973 2.117903 1.075041 2.390260 3.272505 15 H 3.302726 3.191210 2.422814 1.075240 2.096065 16 H 4.069786 3.432989 2.543453 1.072422 2.121843 6 7 8 9 10 6 C 0.000000 7 H 2.547232 0.000000 8 H 3.270499 2.427380 0.000000 9 H 2.104397 3.835494 3.141364 0.000000 10 H 1.074695 2.889607 3.990886 3.043085 0.000000 11 H 1.073144 2.557804 3.596709 2.407423 1.807312 12 H 2.409095 1.810601 3.037399 4.004060 2.171510 13 H 4.067862 4.218799 2.393006 3.591526 4.507197 14 H 3.557381 3.756135 3.038943 3.998034 3.559333 15 H 2.650830 4.293716 4.004527 3.031479 2.519057 16 H 3.358518 4.976424 3.829963 2.429331 3.748616 11 12 13 14 15 11 H 0.000000 12 H 3.037817 0.000000 13 H 4.859529 3.721151 0.000000 14 H 4.516219 2.541846 1.807930 0.000000 15 H 3.708564 3.095649 3.057261 2.194468 0.000000 16 H 4.224908 4.293273 2.556651 2.886382 1.811551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962728 1.247532 0.241607 2 6 0 -1.375901 0.116276 -0.409393 3 6 0 -1.147949 -1.133080 0.111258 4 6 0 0.964799 -1.245279 0.243526 5 6 0 1.376277 -0.117768 -0.413318 6 6 0 1.145937 1.132007 0.110397 7 1 0 -1.141030 2.211673 -0.193731 8 1 0 -1.559090 0.187523 -1.466606 9 1 0 1.558837 -0.195479 -1.469407 10 1 0 1.229055 1.279834 1.171627 11 1 0 1.391191 1.993263 -0.480980 12 1 0 -0.937138 1.233660 1.316300 13 1 0 -1.393345 -1.989368 -0.486733 14 1 0 -1.237570 -1.286215 1.171555 15 1 0 0.950965 -1.219522 1.318369 16 1 0 1.135509 -2.213491 -0.184856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6122840 3.8133082 2.4265242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4498518795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998742 0.000426 -0.000103 0.050137 Ang= 5.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.601369998 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004276922 -0.010090686 -0.001452565 2 6 -0.009194428 0.000683864 0.001522946 3 6 0.001783377 0.008514509 -0.005173702 4 6 0.003705417 0.008928207 -0.005640427 5 6 -0.001106117 0.000126402 0.008542658 6 6 0.002666122 -0.008912609 -0.000099883 7 1 0.000509862 -0.000965411 0.000926453 8 1 -0.000629820 -0.000341678 0.000772031 9 1 -0.001045941 -0.000319727 0.001101056 10 1 -0.000254362 0.000387853 0.000378810 11 1 0.000420143 -0.001731322 -0.000102725 12 1 -0.000546970 -0.001356182 -0.000051273 13 1 0.000551820 0.002141544 -0.000699579 14 1 0.000107259 -0.000087611 0.000943812 15 1 -0.000647857 0.001935007 -0.000744165 16 1 -0.000595428 0.001087841 -0.000223446 ------------------------------------------------------------------- Cartesian Forces: Max 0.010090686 RMS 0.003599386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013619323 RMS 0.002781322 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08031 0.00264 0.01041 0.01566 0.01858 Eigenvalues --- 0.01938 0.03473 0.04078 0.04154 0.05254 Eigenvalues --- 0.06300 0.06454 0.06577 0.07065 0.07542 Eigenvalues --- 0.07808 0.08094 0.08253 0.08521 0.08695 Eigenvalues --- 0.09701 0.09887 0.14321 0.14953 0.15353 Eigenvalues --- 0.15988 0.19321 0.24776 0.34414 0.34447 Eigenvalues --- 0.34448 0.34453 0.34454 0.34456 0.34500 Eigenvalues --- 0.34538 0.34621 0.35752 0.37886 0.38301 Eigenvalues --- 0.40317 0.516151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.56808 -0.54981 0.14940 -0.14746 0.14572 R13 D33 D6 D20 D5 1 -0.14287 -0.12288 0.11865 -0.11453 0.11170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04085 -0.14746 0.00001 -0.08031 2 R2 -0.60683 0.56808 0.00180 0.00264 3 R3 0.00381 -0.00062 0.00086 0.01041 4 R4 0.00287 -0.00633 0.00087 0.01566 5 R5 -0.04703 0.14572 -0.00001 0.01858 6 R6 0.00002 -0.00115 -0.00012 0.01938 7 R7 0.60833 -0.54981 0.00004 0.03473 8 R8 -0.00376 0.00526 0.00042 0.04078 9 R9 -0.00282 0.00924 -0.00142 0.04154 10 R10 -0.04033 0.14940 0.00005 0.05254 11 R11 -0.00282 0.01070 0.00004 0.06300 12 R12 -0.00376 0.00454 -0.00019 0.06454 13 R13 0.04684 -0.14287 -0.00014 0.06577 14 R14 0.00002 0.00004 0.00087 0.07065 15 R15 0.00287 -0.00530 0.00103 0.07542 16 R16 0.00381 -0.00190 0.00008 0.07808 17 A1 0.12439 -0.10140 0.00255 0.08094 18 A2 -0.03960 0.04294 -0.00023 0.08253 19 A3 -0.01290 0.03229 0.00050 0.08521 20 A4 0.01797 0.00064 0.00022 0.08695 21 A5 -0.00519 -0.08791 0.00227 0.09701 22 A6 -0.02044 0.02173 0.00105 0.09887 23 A7 0.00291 -0.01382 0.00242 0.14321 24 A8 -0.00793 0.01053 0.00049 0.14953 25 A9 0.00466 0.00085 0.00208 0.15353 26 A10 -0.10853 0.09489 -0.00008 0.15988 27 A11 0.03077 -0.05654 0.00045 0.19321 28 A12 0.01909 -0.02727 0.00217 0.24776 29 A13 -0.01035 0.01050 -0.00006 0.34414 30 A14 -0.00892 0.09897 -0.00007 0.34447 31 A15 0.02067 -0.02459 0.00015 0.34448 32 A16 -0.12467 0.10113 -0.00008 0.34453 33 A17 0.00476 0.10057 -0.00003 0.34454 34 A18 -0.01741 0.00688 0.00030 0.34456 35 A19 0.01384 -0.02381 -0.00003 0.34500 36 A20 0.03888 -0.06024 -0.00108 0.34538 37 A21 0.02068 -0.02253 0.00037 0.34621 38 A22 -0.00274 -0.00327 0.00011 0.35752 39 A23 0.00811 -0.00325 0.00093 0.37886 40 A24 -0.00483 0.00206 0.00131 0.38301 41 A25 0.10744 -0.09082 -0.00172 0.40317 42 A26 0.01003 -0.08997 0.02523 0.51615 43 A27 0.00992 -0.00054 0.000001000.00000 44 A28 -0.01896 0.03950 0.000001000.00000 45 A29 -0.03034 0.03453 0.000001000.00000 46 A30 -0.02052 0.02257 0.000001000.00000 47 D1 0.05124 -0.04057 0.000001000.00000 48 D2 0.05144 -0.03362 0.000001000.00000 49 D3 0.14294 -0.09126 0.000001000.00000 50 D4 0.14315 -0.08431 0.000001000.00000 51 D5 -0.01089 0.11170 0.000001000.00000 52 D6 -0.01068 0.11865 0.000001000.00000 53 D7 -0.00874 0.00505 0.000001000.00000 54 D8 -0.00852 0.00418 0.000001000.00000 55 D9 0.00898 0.00357 0.000001000.00000 56 D10 -0.02168 -0.00246 0.000001000.00000 57 D11 -0.02146 -0.00333 0.000001000.00000 58 D12 -0.00396 -0.00394 0.000001000.00000 59 D13 -0.00191 -0.00441 0.000001000.00000 60 D14 -0.00168 -0.00528 0.000001000.00000 61 D15 0.01581 -0.00589 0.000001000.00000 62 D16 0.06714 -0.05878 0.000001000.00000 63 D17 0.13999 -0.10957 0.000001000.00000 64 D18 -0.00299 0.10795 0.000001000.00000 65 D19 0.06436 -0.06373 0.000001000.00000 66 D20 0.13721 -0.11453 0.000001000.00000 67 D21 -0.00577 0.10299 0.000001000.00000 68 D22 0.00891 -0.00541 0.000001000.00000 69 D23 0.00165 0.01796 0.000001000.00000 70 D24 0.02147 0.01886 0.000001000.00000 71 D25 -0.00875 -0.02247 0.000001000.00000 72 D26 -0.01601 0.00090 0.000001000.00000 73 D27 0.00381 0.00180 0.000001000.00000 74 D28 0.00903 -0.02111 0.000001000.00000 75 D29 0.00176 0.00226 0.000001000.00000 76 D30 0.02158 0.00316 0.000001000.00000 77 D31 -0.05032 0.04562 0.000001000.00000 78 D32 -0.05102 0.05858 0.000001000.00000 79 D33 0.01110 -0.12288 0.000001000.00000 80 D34 0.01040 -0.10992 0.000001000.00000 81 D35 -0.14253 0.09797 0.000001000.00000 82 D36 -0.14323 0.11093 0.000001000.00000 83 D37 -0.06864 0.05251 0.000001000.00000 84 D38 0.00179 -0.09645 0.000001000.00000 85 D39 -0.14125 0.09962 0.000001000.00000 86 D40 -0.06529 0.03841 0.000001000.00000 87 D41 0.00514 -0.11054 0.000001000.00000 88 D42 -0.13790 0.08553 0.000001000.00000 RFO step: Lambda0=2.393712797D-09 Lambda=-2.30898415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04887403 RMS(Int)= 0.00092670 Iteration 2 RMS(Cart)= 0.00119180 RMS(Int)= 0.00026470 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00026470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58710 0.01284 0.00000 0.02471 0.02475 2.61184 R2 3.99847 0.00244 0.00000 0.04310 0.04313 4.04160 R3 2.02728 0.00094 0.00000 0.00208 0.00208 2.02936 R4 2.03162 -0.00025 0.00000 -0.00101 -0.00101 2.03061 R5 2.59377 0.01258 0.00000 0.02137 0.02134 2.61510 R6 2.03208 0.00096 0.00000 0.00276 0.00276 2.03484 R7 4.00595 0.00227 0.00000 0.03777 0.03774 4.04368 R8 2.02742 0.00134 0.00000 0.00240 0.00240 2.02982 R9 2.03153 -0.00067 0.00000 -0.00159 -0.00159 2.02995 R10 2.58557 0.01362 0.00000 0.02646 0.02648 2.61205 R11 2.03191 -0.00015 0.00000 -0.00120 -0.00120 2.03071 R12 2.02658 0.00109 0.00000 0.00256 0.00256 2.02914 R13 2.59744 0.01114 0.00000 0.01772 0.01770 2.61514 R14 2.03064 0.00142 0.00000 0.00408 0.00408 2.03471 R15 2.03088 -0.00051 0.00000 -0.00096 -0.00096 2.02992 R16 2.02795 0.00107 0.00000 0.00193 0.00193 2.02988 A1 1.79893 -0.00077 0.00000 0.00300 0.00223 1.80116 A2 2.09382 0.00095 0.00000 0.00125 0.00135 2.09518 A3 2.06220 -0.00005 0.00000 0.00560 0.00567 2.06787 A4 1.76149 -0.00040 0.00000 -0.00214 -0.00168 1.75981 A5 1.60837 0.00059 0.00000 -0.00646 -0.00637 1.60200 A6 2.00557 -0.00062 0.00000 -0.00425 -0.00432 2.00124 A7 2.11957 0.00180 0.00000 0.00357 0.00310 2.12267 A8 2.05349 -0.00120 0.00000 -0.00431 -0.00410 2.04940 A9 2.05052 -0.00064 0.00000 -0.00101 -0.00085 2.04968 A10 1.81045 -0.00015 0.00000 -0.00087 -0.00187 1.80858 A11 2.06812 0.00052 0.00000 0.01353 0.01364 2.08176 A12 2.08282 0.00044 0.00000 -0.00258 -0.00256 2.08026 A13 1.79312 -0.00043 0.00000 -0.02133 -0.02082 1.77230 A14 1.58480 -0.00039 0.00000 0.00238 0.00268 1.58748 A15 2.00091 -0.00047 0.00000 -0.00103 -0.00119 1.99972 A16 1.79893 -0.00074 0.00000 0.00362 0.00270 1.80163 A17 1.61910 -0.00023 0.00000 -0.01572 -0.01552 1.60357 A18 1.75332 -0.00015 0.00000 0.00032 0.00082 1.75414 A19 2.05333 0.00060 0.00000 0.01613 0.01620 2.06953 A20 2.09943 0.00070 0.00000 -0.00483 -0.00471 2.09472 A21 2.00753 -0.00075 0.00000 -0.00542 -0.00554 2.00199 A22 2.11294 0.00195 0.00000 0.01001 0.00951 2.12245 A23 2.05253 -0.00048 0.00000 -0.00335 -0.00314 2.04939 A24 2.05861 -0.00147 0.00000 -0.00891 -0.00871 2.04990 A25 1.81345 0.00000 0.00000 -0.00271 -0.00358 1.80986 A26 1.57913 0.00003 0.00000 0.00764 0.00786 1.58699 A27 1.79067 -0.00025 0.00000 -0.01646 -0.01600 1.77468 A28 2.08100 -0.00001 0.00000 -0.00252 -0.00250 2.07850 A29 2.07311 0.00045 0.00000 0.00915 0.00926 2.08237 A30 1.99994 -0.00036 0.00000 -0.00080 -0.00085 1.99909 D1 1.18897 -0.00018 0.00000 -0.02808 -0.02846 1.16051 D2 -1.57943 0.00008 0.00000 -0.02254 -0.02270 -1.60213 D3 3.12641 -0.00078 0.00000 -0.02804 -0.02835 3.09807 D4 0.35801 -0.00052 0.00000 -0.02250 -0.02259 0.33542 D5 -0.55062 -0.00041 0.00000 -0.02403 -0.02410 -0.57472 D6 2.96416 -0.00016 0.00000 -0.01849 -0.01834 2.94583 D7 -0.14016 0.00051 0.00000 0.07018 0.07013 -0.07003 D8 -2.24054 0.00051 0.00000 0.07100 0.07101 -2.16953 D9 2.02931 0.00090 0.00000 0.07179 0.07182 2.10112 D10 -2.31391 -0.00006 0.00000 0.06851 0.06847 -2.24545 D11 1.86889 -0.00006 0.00000 0.06933 0.06934 1.93824 D12 -0.14444 0.00033 0.00000 0.07013 0.07015 -0.07430 D13 1.94673 0.00049 0.00000 0.07467 0.07459 2.02132 D14 -0.15365 0.00049 0.00000 0.07549 0.07546 -0.07819 D15 -2.16699 0.00088 0.00000 0.07629 0.07627 -2.09072 D16 -1.05255 0.00018 0.00000 -0.04234 -0.04213 -1.09468 D17 -3.02497 0.00056 0.00000 -0.02197 -0.02164 -3.04660 D18 0.67273 -0.00024 0.00000 -0.04089 -0.04093 0.63180 D19 1.71646 -0.00020 0.00000 -0.04855 -0.04856 1.66790 D20 -0.25596 0.00018 0.00000 -0.02818 -0.02806 -0.28402 D21 -2.84145 -0.00061 0.00000 -0.04709 -0.04735 -2.88880 D22 -0.14778 0.00064 0.00000 0.07840 0.07838 -0.06940 D23 1.93298 0.00106 0.00000 0.09129 0.09122 2.02420 D24 -2.32432 0.00022 0.00000 0.08217 0.08216 -2.24216 D25 2.01588 0.00097 0.00000 0.08362 0.08361 2.09949 D26 -2.18655 0.00139 0.00000 0.09651 0.09646 -2.09009 D27 -0.16066 0.00054 0.00000 0.08739 0.08739 -0.07326 D28 -2.25124 0.00033 0.00000 0.08053 0.08056 -2.17067 D29 -0.17048 0.00075 0.00000 0.09342 0.09341 -0.07707 D30 1.85541 -0.00010 0.00000 0.08430 0.08434 1.93976 D31 1.19265 -0.00019 0.00000 -0.03369 -0.03404 1.15861 D32 -1.57896 0.00012 0.00000 -0.02498 -0.02509 -1.60405 D33 -0.55667 0.00030 0.00000 -0.02261 -0.02263 -0.57930 D34 2.95491 0.00062 0.00000 -0.01390 -0.01369 2.94122 D35 3.12252 -0.00058 0.00000 -0.03297 -0.03330 3.08922 D36 0.35091 -0.00027 0.00000 -0.02426 -0.02436 0.32655 D37 -1.05729 0.00014 0.00000 -0.03616 -0.03590 -1.09319 D38 0.66241 0.00017 0.00000 -0.02952 -0.02951 0.63290 D39 -3.03126 0.00023 0.00000 -0.01834 -0.01803 -3.04929 D40 1.71307 0.00003 0.00000 -0.04375 -0.04370 1.66937 D41 -2.85041 0.00006 0.00000 -0.03710 -0.03731 -2.88772 D42 -0.26089 0.00011 0.00000 -0.02593 -0.02583 -0.28672 Item Value Threshold Converged? Maximum Force 0.013619 0.000450 NO RMS Force 0.002781 0.000300 NO Maximum Displacement 0.169344 0.001800 NO RMS Displacement 0.048831 0.001200 NO Predicted change in Energy=-1.325329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.715532 -1.713981 -0.617851 2 6 0 -5.477856 -0.561412 -0.644834 3 6 0 -4.956511 0.643187 -1.083229 4 6 0 -3.391652 1.054568 0.317066 5 6 0 -3.503347 0.021541 1.228637 6 6 0 -3.242444 -1.290344 0.873685 7 1 0 -5.133487 -2.626229 -0.235285 8 1 0 -6.343143 -0.524072 -0.005023 9 1 0 -4.123247 0.187938 2.093143 10 1 0 -2.451815 -1.495226 0.175972 11 1 0 -3.422810 -2.073706 1.586175 12 1 0 -3.961999 -1.847709 -1.372153 13 1 0 -5.553307 1.532944 -1.006201 14 1 0 -4.254217 0.645279 -1.896057 15 1 0 -2.640502 0.985709 -0.448318 16 1 0 -3.646631 2.056588 0.606789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382129 0.000000 3 C 2.414723 1.383853 0.000000 4 C 3.208052 2.808718 2.139824 0.000000 5 C 2.809083 2.783598 2.800510 1.382238 0.000000 6 C 2.138723 2.798984 3.241308 2.414685 1.383872 7 H 1.073890 2.133023 3.382220 4.109422 3.436730 8 H 2.107263 1.076789 2.108974 3.362610 3.143892 9 H 3.364162 3.145316 3.315256 2.107304 1.076725 10 H 2.408823 3.271492 3.525890 2.721149 2.124713 11 H 2.580361 3.389344 4.106028 3.376049 2.127059 12 H 1.074554 2.116926 2.697609 3.406167 3.235516 13 H 3.375678 2.126642 1.074135 2.579270 3.388389 14 H 2.722632 2.125783 1.074202 2.410280 3.273617 15 H 3.409225 3.237713 2.425765 1.074607 2.118088 16 H 4.106030 3.431308 2.563133 1.073777 2.132755 6 7 8 9 10 6 C 0.000000 7 H 2.567187 0.000000 8 H 3.312647 2.436258 0.000000 9 H 2.109078 3.789683 3.136430 0.000000 10 H 1.074186 2.939331 4.014765 3.049963 0.000000 11 H 1.074164 2.559183 3.669008 2.421294 1.807247 12 H 2.423263 1.808576 3.048099 4.022206 2.191254 13 H 4.104268 4.250797 2.420230 3.668794 4.492950 14 H 3.527292 3.772803 3.050738 4.017466 3.481913 15 H 2.700082 4.393911 4.023121 3.048606 2.565225 16 H 3.381798 4.984838 3.782235 2.434803 3.772078 11 12 13 14 15 11 H 0.000000 12 H 3.015544 0.000000 13 H 4.926191 3.754330 0.000000 14 H 4.495559 2.564148 1.807603 0.000000 15 H 3.756486 3.260074 3.015815 2.194520 0.000000 16 H 4.250720 4.388531 2.551736 2.936868 1.808958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026930 1.232188 0.210596 2 6 0 -1.390322 0.054086 -0.414145 3 6 0 -1.111089 -1.180200 0.145871 4 6 0 1.027117 -1.232053 0.210939 5 6 0 1.391180 -0.053921 -0.413597 6 6 0 1.110179 1.180320 0.145679 7 1 0 -1.220431 2.175130 -0.265490 8 1 0 -1.564225 0.089154 -1.476220 9 1 0 1.567124 -0.089312 -1.475260 10 1 0 1.162763 1.294435 1.212492 11 1 0 1.332605 2.072328 -0.409907 12 1 0 -1.027087 1.263801 1.284685 13 1 0 -1.330887 -2.071724 -0.411480 14 1 0 -1.164282 -1.295657 1.212525 15 1 0 1.028844 -1.266265 1.285000 16 1 0 1.214765 -2.174402 -0.268400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5290290 3.7559764 2.3788280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7149749609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.000446 0.000201 -0.019517 Ang= -2.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602615925 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372888 0.000997165 -0.000338311 2 6 0.001221231 0.000671452 0.000081523 3 6 -0.000475522 -0.001228352 0.000501597 4 6 0.000037285 -0.001076483 0.000877263 5 6 -0.000319353 -0.000295681 -0.001326291 6 6 -0.000030650 0.001003008 0.000149225 7 1 -0.000168281 0.000356971 0.000507317 8 1 0.000118912 -0.000085282 -0.000394597 9 1 0.000266032 0.000006482 -0.000166872 10 1 -0.000092109 0.000392635 -0.000153854 11 1 0.000092667 -0.000072248 -0.000110261 12 1 -0.000158309 -0.000365440 -0.000024577 13 1 0.000098320 0.000060825 -0.000229247 14 1 0.000064566 -0.000491990 0.000194440 15 1 -0.000105650 0.000262136 0.000056501 16 1 -0.000176251 -0.000135198 0.000376143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326291 RMS 0.000495291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684041 RMS 0.000346941 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08058 0.00087 0.01108 0.01587 0.01925 Eigenvalues --- 0.01939 0.03486 0.04062 0.04153 0.05225 Eigenvalues --- 0.06284 0.06407 0.06569 0.07035 0.07528 Eigenvalues --- 0.07835 0.08149 0.08278 0.08552 0.08678 Eigenvalues --- 0.09709 0.09878 0.14336 0.14933 0.15311 Eigenvalues --- 0.15937 0.19299 0.24855 0.34416 0.34447 Eigenvalues --- 0.34448 0.34453 0.34454 0.34459 0.34500 Eigenvalues --- 0.34562 0.34624 0.35792 0.37967 0.38313 Eigenvalues --- 0.40400 0.526321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.57057 -0.54887 0.14778 -0.14762 0.14533 R13 D33 D6 D20 D5 1 -0.14406 -0.11984 0.11669 -0.11232 0.11174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04070 -0.14762 -0.00023 -0.08058 2 R2 -0.60803 0.57057 0.00112 0.00087 3 R3 0.00380 -0.00068 -0.00010 0.01108 4 R4 0.00286 -0.00634 0.00000 0.01587 5 R5 -0.04632 0.14533 -0.00026 0.01925 6 R6 0.00001 -0.00125 0.00001 0.01939 7 R7 0.60893 -0.54887 0.00019 0.03486 8 R8 -0.00377 0.00514 -0.00006 0.04062 9 R9 -0.00283 0.00928 -0.00012 0.04153 10 R10 -0.04064 0.14778 0.00002 0.05225 11 R11 -0.00283 0.01066 -0.00004 0.06284 12 R12 -0.00377 0.00446 -0.00011 0.06407 13 R13 0.04638 -0.14406 0.00000 0.06569 14 R14 0.00001 -0.00012 -0.00014 0.07035 15 R15 0.00286 -0.00527 -0.00008 0.07528 16 R16 0.00380 -0.00200 0.00011 0.07835 17 A1 0.12360 -0.10058 -0.00032 0.08149 18 A2 -0.03784 0.04094 -0.00004 0.08278 19 A3 -0.01388 0.03396 -0.00004 0.08552 20 A4 0.01791 -0.00135 0.00014 0.08678 21 A5 -0.00535 -0.08730 -0.00015 0.09709 22 A6 -0.02019 0.02157 -0.00020 0.09878 23 A7 -0.00176 -0.00991 -0.00051 0.14336 24 A8 -0.00546 0.00889 -0.00001 0.14933 25 A9 0.00678 -0.00066 -0.00030 0.15311 26 A10 -0.10768 0.09479 0.00003 0.15937 27 A11 0.03014 -0.05541 -0.00007 0.19299 28 A12 0.01740 -0.02524 0.00003 0.24855 29 A13 -0.01069 0.01003 -0.00007 0.34416 30 A14 -0.00850 0.09769 0.00000 0.34447 31 A15 0.02002 -0.02281 -0.00002 0.34448 32 A16 -0.12387 0.09932 -0.00002 0.34453 33 A17 0.00581 0.09850 0.00003 0.34454 34 A18 -0.01795 0.00769 0.00005 0.34459 35 A19 0.01392 -0.02417 0.00005 0.34500 36 A20 0.03729 -0.05739 0.00013 0.34562 37 A21 0.02008 -0.02140 0.00007 0.34624 38 A22 0.00187 -0.00694 -0.00036 0.35792 39 A23 0.00546 -0.00109 -0.00024 0.37967 40 A24 -0.00677 0.00397 -0.00030 0.38313 41 A25 0.10734 -0.09191 -0.00010 0.40400 42 A26 0.00893 -0.08965 -0.00287 0.52632 43 A27 0.01070 -0.00144 0.000001000.00000 44 A28 -0.01750 0.03781 0.000001000.00000 45 A29 -0.03046 0.03532 0.000001000.00000 46 A30 -0.02012 0.02208 0.000001000.00000 47 D1 0.05117 -0.03971 0.000001000.00000 48 D2 0.05106 -0.03476 0.000001000.00000 49 D3 0.14333 -0.09340 0.000001000.00000 50 D4 0.14322 -0.08845 0.000001000.00000 51 D5 -0.01072 0.11174 0.000001000.00000 52 D6 -0.01084 0.11669 0.000001000.00000 53 D7 -0.00531 0.00071 0.000001000.00000 54 D8 -0.00698 0.00228 0.000001000.00000 55 D9 0.01035 0.00094 0.000001000.00000 56 D10 -0.01991 -0.00409 0.000001000.00000 57 D11 -0.02159 -0.00251 0.000001000.00000 58 D12 -0.00426 -0.00385 0.000001000.00000 59 D13 -0.00024 -0.00624 0.000001000.00000 60 D14 -0.00192 -0.00466 0.000001000.00000 61 D15 0.01541 -0.00600 0.000001000.00000 62 D16 0.06583 -0.05732 0.000001000.00000 63 D17 0.13999 -0.10934 0.000001000.00000 64 D18 -0.00351 0.10802 0.000001000.00000 65 D19 0.06342 -0.06030 0.000001000.00000 66 D20 0.13758 -0.11232 0.000001000.00000 67 D21 -0.00592 0.10504 0.000001000.00000 68 D22 0.00551 -0.00428 0.000001000.00000 69 D23 0.00023 0.01633 0.000001000.00000 70 D24 0.01985 0.01716 0.000001000.00000 71 D25 -0.01011 -0.02228 0.000001000.00000 72 D26 -0.01538 -0.00167 0.000001000.00000 73 D27 0.00424 -0.00085 0.000001000.00000 74 D28 0.00724 -0.02170 0.000001000.00000 75 D29 0.00197 -0.00109 0.000001000.00000 76 D30 0.02159 -0.00027 0.000001000.00000 77 D31 -0.05057 0.04776 0.000001000.00000 78 D32 -0.05078 0.05886 0.000001000.00000 79 D33 0.01128 -0.11984 0.000001000.00000 80 D34 0.01107 -0.10874 0.000001000.00000 81 D35 -0.14290 0.10055 0.000001000.00000 82 D36 -0.14311 0.11166 0.000001000.00000 83 D37 -0.06644 0.05043 0.000001000.00000 84 D38 0.00291 -0.09908 0.000001000.00000 85 D39 -0.14048 0.09966 0.000001000.00000 86 D40 -0.06369 0.03827 0.000001000.00000 87 D41 0.00565 -0.11124 0.000001000.00000 88 D42 -0.13774 0.08750 0.000001000.00000 RFO step: Lambda0=6.803148035D-07 Lambda=-7.86725946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08599060 RMS(Int)= 0.00294051 Iteration 2 RMS(Cart)= 0.00385849 RMS(Int)= 0.00088878 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00088877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61184 -0.00128 0.00000 -0.00774 -0.00770 2.60415 R2 4.04160 -0.00033 0.00000 -0.00517 -0.00522 4.03639 R3 2.02936 -0.00006 0.00000 0.00003 0.00003 2.02939 R4 2.03061 -0.00005 0.00000 -0.00182 -0.00182 2.02880 R5 2.61510 -0.00168 0.00000 -0.01542 -0.01546 2.59964 R6 2.03484 -0.00033 0.00000 -0.00421 -0.00421 2.03062 R7 4.04368 -0.00010 0.00000 -0.01222 -0.01217 4.03152 R8 2.02982 -0.00002 0.00000 -0.00028 -0.00028 2.02954 R9 2.02995 -0.00011 0.00000 -0.00081 -0.00081 2.02914 R10 2.61205 -0.00165 0.00000 -0.00870 -0.00865 2.60341 R11 2.03071 -0.00013 0.00000 -0.00216 -0.00216 2.02856 R12 2.02914 0.00002 0.00000 0.00107 0.00107 2.03021 R13 2.61514 -0.00130 0.00000 -0.01560 -0.01567 2.59947 R14 2.03471 -0.00029 0.00000 -0.00364 -0.00364 2.03107 R15 2.02992 -0.00004 0.00000 -0.00048 -0.00048 2.02944 R16 2.02988 -0.00004 0.00000 -0.00084 -0.00084 2.02903 A1 1.80116 0.00002 0.00000 0.00830 0.00517 1.80633 A2 2.09518 -0.00007 0.00000 -0.01616 -0.01571 2.07946 A3 2.06787 0.00003 0.00000 0.01485 0.01516 2.08303 A4 1.75981 -0.00012 0.00000 0.00474 0.00639 1.76620 A5 1.60200 0.00006 0.00000 -0.01279 -0.01215 1.58985 A6 2.00124 0.00006 0.00000 0.00160 0.00140 2.00264 A7 2.12267 0.00000 0.00000 0.00572 0.00407 2.12674 A8 2.04940 0.00007 0.00000 0.00165 0.00226 2.05166 A9 2.04968 -0.00004 0.00000 -0.00077 -0.00020 2.04947 A10 1.80858 -0.00005 0.00000 -0.00623 -0.00922 1.79936 A11 2.08176 -0.00001 0.00000 0.01246 0.01296 2.09472 A12 2.08026 -0.00007 0.00000 -0.01519 -0.01501 2.06525 A13 1.77230 0.00000 0.00000 -0.01203 -0.01048 1.76182 A14 1.58748 0.00005 0.00000 0.01697 0.01765 1.60513 A15 1.99972 0.00009 0.00000 0.00318 0.00302 2.00275 A16 1.80163 -0.00003 0.00000 0.00654 0.00358 1.80521 A17 1.60357 -0.00002 0.00000 -0.01543 -0.01478 1.58879 A18 1.75414 0.00012 0.00000 0.02496 0.02658 1.78072 A19 2.06953 -0.00002 0.00000 0.00701 0.00724 2.07677 A20 2.09472 -0.00007 0.00000 -0.01331 -0.01302 2.08170 A21 2.00199 0.00005 0.00000 -0.00184 -0.00198 2.00001 A22 2.12245 0.00003 0.00000 0.00390 0.00217 2.12462 A23 2.04939 0.00001 0.00000 0.00237 0.00301 2.05240 A24 2.04990 0.00000 0.00000 0.00047 0.00108 2.05098 A25 1.80986 -0.00007 0.00000 -0.01059 -0.01377 1.79610 A26 1.58699 0.00005 0.00000 0.01534 0.01608 1.60307 A27 1.77468 -0.00004 0.00000 -0.02140 -0.01976 1.75492 A28 2.07850 0.00000 0.00000 -0.00904 -0.00889 2.06961 A29 2.08237 -0.00004 0.00000 0.01134 0.01171 2.09408 A30 1.99909 0.00008 0.00000 0.00649 0.00634 2.00543 D1 1.16051 -0.00003 0.00000 -0.06156 -0.06262 1.09789 D2 -1.60213 -0.00011 0.00000 -0.08088 -0.08120 -1.68333 D3 3.09807 -0.00020 0.00000 -0.05740 -0.05849 3.03958 D4 0.33542 -0.00028 0.00000 -0.07673 -0.07707 0.25835 D5 -0.57472 -0.00013 0.00000 -0.05617 -0.05626 -0.63098 D6 2.94583 -0.00021 0.00000 -0.07549 -0.07485 2.87098 D7 -0.07003 0.00019 0.00000 0.13858 0.13836 0.06833 D8 -2.16953 0.00018 0.00000 0.14523 0.14526 -2.02427 D9 2.10112 0.00009 0.00000 0.13741 0.13745 2.23857 D10 -2.24545 0.00030 0.00000 0.15111 0.15094 -2.09451 D11 1.93824 0.00030 0.00000 0.15776 0.15784 2.09607 D12 -0.07430 0.00020 0.00000 0.14994 0.15003 0.07573 D13 2.02132 0.00024 0.00000 0.15178 0.15150 2.17281 D14 -0.07819 0.00023 0.00000 0.15842 0.15840 0.08021 D15 -2.09072 0.00014 0.00000 0.15060 0.15059 -1.94013 D16 -1.09468 -0.00015 0.00000 -0.06609 -0.06512 -1.15980 D17 -3.04660 -0.00012 0.00000 -0.05279 -0.05177 -3.09837 D18 0.63180 -0.00014 0.00000 -0.05466 -0.05459 0.57721 D19 1.66790 -0.00006 0.00000 -0.04626 -0.04605 1.62185 D20 -0.28402 -0.00002 0.00000 -0.03296 -0.03270 -0.31671 D21 -2.88880 -0.00005 0.00000 -0.03483 -0.03552 -2.92432 D22 -0.06940 0.00020 0.00000 0.13245 0.13238 0.06298 D23 2.02420 0.00018 0.00000 0.13641 0.13625 2.16045 D24 -2.24216 0.00024 0.00000 0.13423 0.13405 -2.10811 D25 2.09949 0.00017 0.00000 0.13848 0.13853 2.23802 D26 -2.09009 0.00014 0.00000 0.14244 0.14240 -1.94769 D27 -0.07326 0.00021 0.00000 0.14026 0.14020 0.06693 D28 -2.17067 0.00027 0.00000 0.14434 0.14445 -2.02623 D29 -0.07707 0.00025 0.00000 0.14830 0.14832 0.07125 D30 1.93976 0.00031 0.00000 0.14612 0.14612 2.08587 D31 1.15861 -0.00002 0.00000 -0.05147 -0.05249 1.10613 D32 -1.60405 -0.00014 0.00000 -0.07152 -0.07180 -1.67585 D33 -0.57930 0.00003 0.00000 -0.03935 -0.03944 -0.61874 D34 2.94122 -0.00009 0.00000 -0.05941 -0.05875 2.88247 D35 3.08922 0.00008 0.00000 -0.02198 -0.02307 3.06615 D36 0.32655 -0.00004 0.00000 -0.04203 -0.04238 0.28417 D37 -1.09319 -0.00018 0.00000 -0.07481 -0.07384 -1.16703 D38 0.63290 -0.00016 0.00000 -0.06590 -0.06586 0.56705 D39 -3.04929 -0.00006 0.00000 -0.04622 -0.04513 -3.09441 D40 1.66937 -0.00006 0.00000 -0.05436 -0.05415 1.61522 D41 -2.88772 -0.00004 0.00000 -0.04545 -0.04616 -2.93388 D42 -0.28672 0.00006 0.00000 -0.02577 -0.02543 -0.31216 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.229765 0.001800 NO RMS Displacement 0.086013 0.001200 NO Predicted change in Energy=-5.461835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.760575 -1.719952 -0.574061 2 6 0 -5.472259 -0.542108 -0.646328 3 6 0 -4.906151 0.620563 -1.115572 4 6 0 -3.435816 1.073111 0.362485 5 6 0 -3.508922 0.001500 1.225190 6 6 0 -3.203120 -1.276612 0.818822 7 1 0 -5.214110 -2.577654 -0.113699 8 1 0 -6.349137 -0.452715 -0.031696 9 1 0 -4.117532 0.110727 2.104310 10 1 0 -2.446522 -1.409934 0.068411 11 1 0 -3.311364 -2.097384 1.502552 12 1 0 -4.040982 -1.947640 -1.337570 13 1 0 -5.475759 1.531034 -1.122022 14 1 0 -4.162511 0.550071 -1.886948 15 1 0 -2.663477 1.089218 -0.382876 16 1 0 -3.750266 2.042850 0.701516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378055 0.000000 3 C 2.406748 1.375671 0.000000 4 C 3.230063 2.788142 2.133386 0.000000 5 C 2.786994 2.766366 2.795470 1.377663 0.000000 6 C 2.135963 2.799135 3.200230 2.404910 1.375580 7 H 1.073908 2.119855 3.365588 4.088663 3.369321 8 H 2.103231 1.074560 2.099743 3.312244 3.138932 9 H 3.307350 3.134883 3.354027 2.103539 1.074797 10 H 2.421512 3.227856 3.402132 2.688995 2.111628 11 H 2.560270 3.421408 4.096969 3.371540 2.126329 12 H 1.073593 2.121766 2.719093 3.518714 3.263430 13 H 3.373524 2.127020 1.073989 2.564141 3.423058 14 H 2.689676 2.108894 1.073774 2.421075 3.226997 15 H 3.510813 3.258817 2.405424 1.073466 2.117494 16 H 4.099573 3.385845 2.580849 1.074343 2.121223 6 7 8 9 10 6 C 0.000000 7 H 2.570289 0.000000 8 H 3.361490 2.410473 0.000000 9 H 2.100795 3.653689 3.140072 0.000000 10 H 1.073932 3.009365 4.019539 3.041310 0.000000 11 H 1.073718 2.542315 3.779804 2.426473 1.810331 12 H 2.408800 1.808592 3.044288 4.011144 2.192764 13 H 4.100566 4.238690 2.426285 3.777734 4.386650 14 H 3.402704 3.746056 3.037906 4.015618 3.257248 15 H 2.707849 4.474833 4.010607 3.042666 2.548821 16 H 3.366297 4.914923 3.676897 2.415743 3.744633 11 12 13 14 15 11 H 0.000000 12 H 2.936163 0.000000 13 H 4.973772 3.769114 0.000000 14 H 4.384310 2.560302 1.808873 0.000000 15 H 3.758860 3.468640 2.941167 2.190893 0.000000 16 H 4.239791 4.490701 2.562142 3.016369 1.807327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100617 1.182303 0.147353 2 6 0 -1.383777 -0.045448 -0.410752 3 6 0 -1.031597 -1.222698 0.207733 4 6 0 1.100528 -1.181649 0.146933 5 6 0 1.381107 0.045024 -0.413874 6 6 0 1.034104 1.221550 0.208698 7 1 0 -1.309475 2.073100 -0.414909 8 1 0 -1.572926 -0.079103 -1.467998 9 1 0 1.563186 0.078474 -1.472608 10 1 0 1.037317 1.255172 1.282098 11 1 0 1.227385 2.161148 -0.273658 12 1 0 -1.153885 1.300758 1.213061 13 1 0 -1.231222 -2.162468 -0.272302 14 1 0 -1.037233 -1.255983 1.280976 15 1 0 1.152359 -1.290131 1.213645 16 1 0 1.326010 -2.075465 -0.404850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593114 3.7812428 2.3953648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4333187461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.000263 -0.000288 -0.029270 Ang= 3.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602497735 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567231 -0.003159043 0.000626277 2 6 -0.004391562 -0.001775704 -0.000380336 3 6 0.001505009 0.003987435 -0.002274219 4 6 0.000252019 0.003852821 -0.002075255 5 6 0.001162740 0.000749951 0.004402009 6 6 0.000783014 -0.003548086 -0.000507862 7 1 0.000093089 -0.000686562 -0.000782403 8 1 -0.000668215 0.000095286 0.001572815 9 1 -0.001044359 0.000096652 0.000751729 10 1 0.000356902 -0.000661282 -0.000036114 11 1 0.000009188 -0.000046547 0.000016334 12 1 0.000496571 0.000361889 -0.000087792 13 1 0.000055250 -0.000099788 0.000323095 14 1 0.000634330 0.000874915 -0.000421596 15 1 0.000355539 -0.000081031 -0.000460688 16 1 -0.000166745 0.000039095 -0.000665992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004402009 RMS 0.001577853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005846970 RMS 0.001123863 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08126 0.00298 0.00949 0.01475 0.01923 Eigenvalues --- 0.01973 0.03530 0.04074 0.04154 0.05240 Eigenvalues --- 0.06295 0.06424 0.06569 0.07079 0.07549 Eigenvalues --- 0.07838 0.08192 0.08265 0.08526 0.08690 Eigenvalues --- 0.09705 0.09882 0.14659 0.15032 0.15367 Eigenvalues --- 0.15895 0.19224 0.24865 0.34418 0.34447 Eigenvalues --- 0.34448 0.34453 0.34454 0.34462 0.34501 Eigenvalues --- 0.34593 0.34640 0.35947 0.37999 0.38292 Eigenvalues --- 0.40517 0.543731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.56529 -0.55208 0.14732 -0.14694 0.14686 R13 D33 D21 D18 D34 1 -0.14393 -0.11982 0.11244 0.11209 -0.11199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04146 -0.14694 0.00069 -0.08126 2 R2 -0.60952 0.56529 -0.00098 0.00298 3 R3 0.00375 -0.00074 0.00027 0.00949 4 R4 0.00280 -0.00609 -0.00003 0.01475 5 R5 -0.04570 0.14732 -0.00009 0.01923 6 R6 -0.00004 -0.00052 0.00056 0.01973 7 R7 0.60714 -0.55208 -0.00045 0.03530 8 R8 -0.00383 0.00469 -0.00040 0.04074 9 R9 -0.00289 0.01010 -0.00029 0.04154 10 R10 -0.04154 0.14686 0.00007 0.05240 11 R11 -0.00289 0.01105 0.00019 0.06295 12 R12 -0.00383 0.00422 -0.00035 0.06424 13 R13 0.04539 -0.14393 -0.00003 0.06569 14 R14 -0.00004 0.00027 0.00057 0.07079 15 R15 0.00280 -0.00483 -0.00003 0.07549 16 R16 0.00375 -0.00226 0.00020 0.07838 17 A1 0.12464 -0.09852 -0.00116 0.08192 18 A2 -0.03591 0.03663 0.00001 0.08265 19 A3 -0.01584 0.03737 -0.00031 0.08526 20 A4 0.01793 -0.00212 0.00037 0.08690 21 A5 -0.00637 -0.08630 0.00049 0.09705 22 A6 -0.01999 0.02153 0.00067 0.09882 23 A7 -0.01009 -0.00346 0.00207 0.14659 24 A8 -0.00147 0.00604 0.00002 0.15032 25 A9 0.01094 -0.00285 0.00126 0.15367 26 A10 -0.10771 0.09749 -0.00056 0.15895 27 A11 0.03188 -0.05774 0.00013 0.19224 28 A12 0.01550 -0.02414 -0.00030 0.24865 29 A13 -0.01116 0.01127 0.00022 0.34418 30 A14 -0.00872 0.09874 -0.00001 0.34447 31 A15 0.02005 -0.02342 0.00004 0.34448 32 A16 -0.12383 0.09903 0.00004 0.34453 33 A17 0.00489 0.09935 -0.00007 0.34454 34 A18 -0.01763 0.01103 -0.00016 0.34462 35 A19 0.01612 -0.02824 -0.00006 0.34501 36 A20 0.03729 -0.05698 -0.00043 0.34593 37 A21 0.02039 -0.02309 -0.00053 0.34640 38 A22 0.00987 -0.01391 0.00151 0.35947 39 A23 0.00152 0.00276 0.00064 0.37999 40 A24 -0.01101 0.00808 0.00103 0.38292 41 A25 0.10849 -0.09299 0.00117 0.40517 42 A26 0.00786 -0.08917 0.00970 0.54373 43 A27 0.01091 -0.00083 0.000001000.00000 44 A28 -0.01506 0.03390 0.000001000.00000 45 A29 -0.03080 0.03640 0.000001000.00000 46 A30 -0.01968 0.02113 0.000001000.00000 47 D1 0.05165 -0.04446 0.000001000.00000 48 D2 0.05130 -0.04307 0.000001000.00000 49 D3 0.14305 -0.09784 0.000001000.00000 50 D4 0.14269 -0.09646 0.000001000.00000 51 D5 -0.01120 0.10606 0.000001000.00000 52 D6 -0.01156 0.10744 0.000001000.00000 53 D7 0.00068 -0.00223 0.000001000.00000 54 D8 -0.00422 0.00347 0.000001000.00000 55 D9 0.01284 0.00174 0.000001000.00000 56 D10 -0.01712 -0.00236 0.000001000.00000 57 D11 -0.02202 0.00334 0.000001000.00000 58 D12 -0.00496 0.00161 0.000001000.00000 59 D13 0.00277 -0.00449 0.000001000.00000 60 D14 -0.00213 0.00121 0.000001000.00000 61 D15 0.01493 -0.00052 0.000001000.00000 62 D16 0.06488 -0.05385 0.000001000.00000 63 D17 0.14012 -0.10976 0.000001000.00000 64 D18 -0.00345 0.11209 0.000001000.00000 65 D19 0.06281 -0.05349 0.000001000.00000 66 D20 0.13804 -0.10940 0.000001000.00000 67 D21 -0.00553 0.11244 0.000001000.00000 68 D22 -0.00100 0.00246 0.000001000.00000 69 D23 -0.00260 0.01737 0.000001000.00000 70 D24 0.01745 0.01922 0.000001000.00000 71 D25 -0.01319 -0.01782 0.000001000.00000 72 D26 -0.01479 -0.00291 0.000001000.00000 73 D27 0.00527 -0.00106 0.000001000.00000 74 D28 0.00392 -0.01758 0.000001000.00000 75 D29 0.00233 -0.00267 0.000001000.00000 76 D30 0.02238 -0.00081 0.000001000.00000 77 D31 -0.05343 0.04827 0.000001000.00000 78 D32 -0.05227 0.05611 0.000001000.00000 79 D33 0.00949 -0.11982 0.000001000.00000 80 D34 0.01066 -0.11199 0.000001000.00000 81 D35 -0.14435 0.10391 0.000001000.00000 82 D36 -0.14318 0.11174 0.000001000.00000 83 D37 -0.06363 0.04899 0.000001000.00000 84 D38 0.00481 -0.10047 0.000001000.00000 85 D39 -0.13908 0.09849 0.000001000.00000 86 D40 -0.06234 0.04013 0.000001000.00000 87 D41 0.00610 -0.10934 0.000001000.00000 88 D42 -0.13780 0.08962 0.000001000.00000 RFO step: Lambda0=5.796203345D-06 Lambda=-5.70187695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03557325 RMS(Int)= 0.00050662 Iteration 2 RMS(Cart)= 0.00065860 RMS(Int)= 0.00014682 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60415 0.00396 0.00000 0.00695 0.00695 2.61110 R2 4.03639 0.00155 0.00000 0.00658 0.00656 4.04295 R3 2.02939 0.00017 0.00000 0.00013 0.00013 2.02952 R4 2.02880 0.00032 0.00000 0.00123 0.00123 2.03003 R5 2.59964 0.00585 0.00000 0.01105 0.01105 2.61069 R6 2.03062 0.00145 0.00000 0.00346 0.00346 2.03408 R7 4.03152 0.00070 0.00000 0.01143 0.01145 4.04296 R8 2.02954 -0.00012 0.00000 -0.00015 -0.00015 2.02939 R9 2.02914 0.00068 0.00000 0.00109 0.00109 2.03023 R10 2.60341 0.00521 0.00000 0.00760 0.00761 2.61102 R11 2.02856 0.00057 0.00000 0.00148 0.00148 2.03004 R12 2.03021 -0.00013 0.00000 -0.00068 -0.00068 2.02954 R13 2.59947 0.00467 0.00000 0.01128 0.01127 2.61074 R14 2.03107 0.00122 0.00000 0.00299 0.00299 2.03406 R15 2.02944 0.00036 0.00000 0.00071 0.00071 2.03015 R16 2.02903 0.00005 0.00000 0.00038 0.00038 2.02941 A1 1.80633 0.00017 0.00000 -0.00020 -0.00073 1.80560 A2 2.07946 0.00006 0.00000 0.00741 0.00749 2.08695 A3 2.08303 -0.00002 0.00000 -0.00772 -0.00768 2.07535 A4 1.76620 0.00030 0.00000 -0.00122 -0.00095 1.76525 A5 1.58985 -0.00035 0.00000 0.00391 0.00402 1.59387 A6 2.00264 -0.00012 0.00000 -0.00136 -0.00139 2.00125 A7 2.12674 -0.00024 0.00000 -0.00277 -0.00305 2.12368 A8 2.05166 -0.00021 0.00000 -0.00182 -0.00173 2.04992 A9 2.04947 0.00032 0.00000 0.00059 0.00066 2.05013 A10 1.79936 0.00023 0.00000 0.00564 0.00516 1.80452 A11 2.09472 -0.00005 0.00000 -0.00580 -0.00572 2.08901 A12 2.06525 0.00038 0.00000 0.00850 0.00854 2.07379 A13 1.76182 -0.00021 0.00000 0.00082 0.00107 1.76289 A14 1.60513 -0.00034 0.00000 -0.00918 -0.00908 1.59605 A15 2.00275 -0.00017 0.00000 -0.00133 -0.00137 2.00138 A16 1.80521 0.00022 0.00000 0.00058 0.00012 1.80533 A17 1.58879 -0.00022 0.00000 0.00481 0.00491 1.59370 A18 1.78072 -0.00036 0.00000 -0.01504 -0.01478 1.76594 A19 2.07677 0.00016 0.00000 -0.00175 -0.00173 2.07504 A20 2.08170 0.00009 0.00000 0.00551 0.00556 2.08726 A21 2.00001 -0.00008 0.00000 0.00113 0.00109 2.00111 A22 2.12462 -0.00021 0.00000 -0.00073 -0.00104 2.12358 A23 2.05240 0.00001 0.00000 -0.00242 -0.00232 2.05008 A24 2.05098 0.00005 0.00000 -0.00092 -0.00083 2.05015 A25 1.79610 0.00018 0.00000 0.00869 0.00814 1.80424 A26 1.60307 -0.00009 0.00000 -0.00698 -0.00685 1.59622 A27 1.75492 -0.00005 0.00000 0.00776 0.00803 1.76295 A28 2.06961 0.00002 0.00000 0.00378 0.00381 2.07342 A29 2.09408 0.00015 0.00000 -0.00493 -0.00489 2.08919 A30 2.00543 -0.00021 0.00000 -0.00382 -0.00385 2.00159 D1 1.09789 -0.00028 0.00000 0.02595 0.02577 1.12366 D2 -1.68333 0.00005 0.00000 0.03837 0.03831 -1.64503 D3 3.03958 0.00024 0.00000 0.02781 0.02764 3.06722 D4 0.25835 0.00056 0.00000 0.04023 0.04018 0.29853 D5 -0.63098 0.00005 0.00000 0.02397 0.02396 -0.60702 D6 2.87098 0.00037 0.00000 0.03639 0.03650 2.90748 D7 0.06833 -0.00020 0.00000 -0.05732 -0.05736 0.01097 D8 -2.02427 -0.00023 0.00000 -0.06074 -0.06073 -2.08500 D9 2.23857 0.00001 0.00000 -0.05625 -0.05623 2.18234 D10 -2.09451 -0.00046 0.00000 -0.06490 -0.06493 -2.15944 D11 2.09607 -0.00049 0.00000 -0.06832 -0.06830 2.02777 D12 0.07573 -0.00025 0.00000 -0.06383 -0.06380 0.01193 D13 2.17281 -0.00030 0.00000 -0.06426 -0.06431 2.10850 D14 0.08021 -0.00032 0.00000 -0.06768 -0.06768 0.01253 D15 -1.94013 -0.00009 0.00000 -0.06319 -0.06318 -2.00331 D16 -1.15980 0.00022 0.00000 0.02577 0.02593 -1.13387 D17 -3.09837 0.00034 0.00000 0.02349 0.02366 -3.07471 D18 0.57721 0.00007 0.00000 0.02100 0.02103 0.59824 D19 1.62185 -0.00021 0.00000 0.01290 0.01293 1.63478 D20 -0.31671 -0.00008 0.00000 0.01061 0.01065 -0.30606 D21 -2.92432 -0.00035 0.00000 0.00813 0.00802 -2.91630 D22 0.06298 -0.00014 0.00000 -0.05244 -0.05244 0.01054 D23 2.16045 0.00000 0.00000 -0.05278 -0.05280 2.10765 D24 -2.10811 -0.00018 0.00000 -0.05227 -0.05229 -2.16040 D25 2.23802 -0.00019 0.00000 -0.05624 -0.05623 2.18178 D26 -1.94769 -0.00005 0.00000 -0.05659 -0.05660 -2.00429 D27 0.06693 -0.00023 0.00000 -0.05607 -0.05609 0.01085 D28 -2.02623 -0.00047 0.00000 -0.05962 -0.05959 -2.08581 D29 0.07125 -0.00033 0.00000 -0.05996 -0.05995 0.01130 D30 2.08587 -0.00051 0.00000 -0.05945 -0.05944 2.02643 D31 1.10613 -0.00033 0.00000 0.01843 0.01826 1.12439 D32 -1.67585 0.00014 0.00000 0.03140 0.03135 -1.64450 D33 -0.61874 -0.00025 0.00000 0.01293 0.01292 -0.60582 D34 2.88247 0.00021 0.00000 0.02591 0.02601 2.90848 D35 3.06615 -0.00058 0.00000 0.00280 0.00263 3.06877 D36 0.28417 -0.00011 0.00000 0.01577 0.01571 0.29989 D37 -1.16703 0.00033 0.00000 0.03229 0.03244 -1.13459 D38 0.56705 0.00034 0.00000 0.03037 0.03038 0.59743 D39 -3.09441 0.00020 0.00000 0.01882 0.01901 -3.07541 D40 1.61522 -0.00014 0.00000 0.01903 0.01906 1.63428 D41 -2.93388 -0.00014 0.00000 0.01712 0.01700 -2.91689 D42 -0.31216 -0.00028 0.00000 0.00557 0.00563 -0.30653 Item Value Threshold Converged? Maximum Force 0.005847 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.100194 0.001800 NO RMS Displacement 0.035532 0.001200 NO Predicted change in Energy=-3.056280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.743757 -1.720186 -0.592578 2 6 0 -5.477791 -0.550806 -0.646704 3 6 0 -4.927529 0.630635 -1.104962 4 6 0 -3.416095 1.068334 0.344591 5 6 0 -3.504018 0.010840 1.229489 6 6 0 -3.218279 -1.284317 0.842732 7 1 0 -5.183333 -2.602708 -0.166719 8 1 0 -6.348252 -0.481742 -0.017307 9 1 0 -4.119607 0.143912 2.102379 10 1 0 -2.446804 -1.448336 0.113307 11 1 0 -3.355641 -2.090191 1.539153 12 1 0 -4.009006 -1.907809 -1.353459 13 1 0 -5.507396 1.534063 -1.075739 14 1 0 -4.198536 0.590979 -1.893142 15 1 0 -2.652149 1.051134 -0.410463 16 1 0 -3.710308 2.051275 0.661936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381732 0.000000 3 C 2.413020 1.381517 0.000000 4 C 3.227509 2.802654 2.139444 0.000000 5 C 2.802380 2.780526 2.803603 1.381690 0.000000 6 C 2.139435 2.803900 3.222125 2.412932 1.381542 7 H 1.073977 2.127767 3.376424 4.106229 3.405896 8 H 2.106913 1.076389 2.106853 3.336353 3.144329 9 H 3.335748 3.144003 3.343153 2.106965 1.076380 10 H 2.418299 3.251162 3.458366 2.706777 2.119613 11 H 2.570613 3.413385 4.106710 3.377412 2.128906 12 H 1.074245 2.120917 2.710928 3.477404 3.256969 13 H 3.377384 2.128762 1.073910 2.570561 3.412888 14 H 2.707438 2.119852 1.074352 2.418167 3.251114 15 H 3.476809 3.256727 2.415885 1.074251 2.120692 16 H 4.106792 3.406958 2.573281 1.073985 2.127921 6 7 8 9 10 6 C 0.000000 7 H 2.572661 0.000000 8 H 3.343729 2.424429 0.000000 9 H 2.106879 3.718096 3.138689 0.000000 10 H 1.074307 2.983216 4.021524 3.047939 0.000000 11 H 1.073920 2.552084 3.737031 2.427362 1.808590 12 H 2.416040 1.808392 3.048121 4.020523 2.191573 13 H 4.106562 4.247847 2.427094 3.736162 4.435736 14 H 3.458706 3.761648 3.048076 4.021230 3.354580 15 H 2.710227 4.451613 4.020629 3.048091 2.562001 16 H 3.376530 4.951367 3.719717 2.424961 3.760946 11 12 13 14 15 11 H 0.000000 12 H 2.971086 0.000000 13 H 4.960134 3.764144 0.000000 14 H 4.436192 2.563419 1.808499 0.000000 15 H 3.763486 3.389047 2.971236 2.191208 0.000000 16 H 4.248181 4.452570 2.552753 2.983162 1.808321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077014 1.201737 0.173273 2 6 0 -1.390388 -0.009276 -0.413606 3 6 0 -1.062262 -1.211218 0.183269 4 6 0 1.077136 -1.201689 0.173204 5 6 0 1.390076 0.009264 -0.413932 6 6 0 1.062377 1.211177 0.183294 7 1 0 -1.286114 2.115033 -0.351698 8 1 0 -1.569738 -0.014699 -1.474934 9 1 0 1.568812 0.014787 -1.475354 10 1 0 1.084364 1.279412 1.255207 11 1 0 1.265806 2.132843 -0.329007 12 1 0 -1.107176 1.283168 1.244003 13 1 0 -1.265600 -2.132707 -0.329365 14 1 0 -1.084042 -1.280123 1.255188 15 1 0 1.107136 -1.282463 1.243994 16 1 0 1.287001 -2.115228 -0.351053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345137 3.7585721 2.3798705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8197361649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000196 0.000183 0.010261 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602797806 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056384 0.000043830 -0.000011573 2 6 0.000126641 -0.000006035 -0.000034365 3 6 -0.000060931 -0.000091838 -0.000052851 4 6 0.000053233 -0.000057644 0.000037975 5 6 0.000059519 -0.000047739 -0.000081463 6 6 0.000004027 0.000163217 0.000024673 7 1 0.000003775 -0.000028940 -0.000069042 8 1 0.000071266 0.000046651 0.000055756 9 1 -0.000041614 -0.000031207 -0.000045281 10 1 -0.000006956 -0.000035533 0.000036494 11 1 -0.000049901 0.000047158 0.000040784 12 1 0.000011722 0.000096553 0.000019750 13 1 -0.000058444 -0.000022801 0.000042985 14 1 -0.000045086 0.000008092 0.000039917 15 1 -0.000017080 -0.000077042 0.000014785 16 1 0.000006213 -0.000006722 -0.000018543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163217 RMS 0.000054142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204932 RMS 0.000042352 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08043 0.00291 0.01002 0.01633 0.01930 Eigenvalues --- 0.01941 0.03444 0.04076 0.04112 0.05225 Eigenvalues --- 0.06290 0.06405 0.06579 0.07057 0.07538 Eigenvalues --- 0.07839 0.08239 0.08282 0.08541 0.08682 Eigenvalues --- 0.09724 0.09899 0.14626 0.14966 0.15367 Eigenvalues --- 0.15928 0.19254 0.24799 0.34418 0.34447 Eigenvalues --- 0.34448 0.34453 0.34454 0.34463 0.34502 Eigenvalues --- 0.34595 0.34642 0.35945 0.38012 0.38309 Eigenvalues --- 0.40529 0.549081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.56435 -0.55241 0.14757 0.14750 -0.14699 R13 D33 D34 D41 D21 1 -0.14313 -0.11830 -0.11198 -0.11163 0.11146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04112 -0.14699 0.00000 -0.08043 2 R2 -0.60854 0.56435 -0.00016 0.00291 3 R3 0.00379 -0.00065 0.00005 0.01002 4 R4 0.00284 -0.00622 0.00009 0.01633 5 R5 -0.04584 0.14757 -0.00001 0.01930 6 R6 0.00000 -0.00103 0.00004 0.01941 7 R7 0.60849 -0.55241 -0.00002 0.03444 8 R8 -0.00379 0.00479 0.00002 0.04076 9 R9 -0.00284 0.01029 -0.00001 0.04112 10 R10 -0.04111 0.14750 0.00000 0.05225 11 R11 -0.00284 0.01101 -0.00001 0.06290 12 R12 -0.00379 0.00449 0.00002 0.06405 13 R13 0.04582 -0.14313 0.00001 0.06579 14 R14 0.00000 -0.00020 0.00001 0.07057 15 R15 0.00284 -0.00494 0.00000 0.07538 16 R16 0.00379 -0.00208 -0.00002 0.07839 17 A1 0.12395 -0.10007 0.00007 0.08239 18 A2 -0.03693 0.03835 0.00000 0.08282 19 A3 -0.01510 0.03679 0.00003 0.08541 20 A4 0.01785 -0.00310 0.00004 0.08682 21 A5 -0.00562 -0.08652 0.00000 0.09724 22 A6 -0.02014 0.02221 0.00001 0.09899 23 A7 -0.00671 -0.00574 -0.00007 0.14626 24 A8 -0.00303 0.00735 0.00001 0.14966 25 A9 0.00922 -0.00156 -0.00003 0.15367 26 A10 -0.10775 0.09489 0.00004 0.15928 27 A11 0.03086 -0.05622 0.00001 0.19254 28 A12 0.01616 -0.02465 0.00004 0.24799 29 A13 -0.01097 0.00995 -0.00002 0.34418 30 A14 -0.00836 0.09994 0.00001 0.34447 31 A15 0.01990 -0.02256 0.00002 0.34448 32 A16 -0.12391 0.09774 0.00000 0.34453 33 A17 0.00556 0.10043 -0.00002 0.34454 34 A18 -0.01782 0.00942 0.00001 0.34463 35 A19 0.01510 -0.02705 -0.00002 0.34502 36 A20 0.03697 -0.05646 0.00004 0.34595 37 A21 0.02015 -0.02176 0.00004 0.34642 38 A22 0.00670 -0.01148 -0.00003 0.35945 39 A23 0.00304 0.00132 0.00001 0.38012 40 A24 -0.00923 0.00750 0.00001 0.38309 41 A25 0.10775 -0.09356 -0.00009 0.40529 42 A26 0.00839 -0.08916 -0.00030 0.54908 43 A27 0.01095 -0.00263 0.000001000.00000 44 A28 -0.01616 0.03530 0.000001000.00000 45 A29 -0.03084 0.03724 0.000001000.00000 46 A30 -0.01991 0.02210 0.000001000.00000 47 D1 0.05178 -0.04086 0.000001000.00000 48 D2 0.05136 -0.04082 0.000001000.00000 49 D3 0.14345 -0.09671 0.000001000.00000 50 D4 0.14302 -0.09667 0.000001000.00000 51 D5 -0.01063 0.10969 0.000001000.00000 52 D6 -0.01106 0.10974 0.000001000.00000 53 D7 -0.00170 0.00008 0.000001000.00000 54 D8 -0.00531 0.00478 0.000001000.00000 55 D9 0.01188 0.00272 0.000001000.00000 56 D10 -0.01834 -0.00070 0.000001000.00000 57 D11 -0.02195 0.00400 0.000001000.00000 58 D12 -0.00476 0.00194 0.000001000.00000 59 D13 0.00149 -0.00330 0.000001000.00000 60 D14 -0.00212 0.00140 0.000001000.00000 61 D15 0.01507 -0.00066 0.000001000.00000 62 D16 0.06502 -0.05749 0.000001000.00000 63 D17 0.13984 -0.10989 0.000001000.00000 64 D18 -0.00380 0.10969 0.000001000.00000 65 D19 0.06296 -0.05572 0.000001000.00000 66 D20 0.13778 -0.10812 0.000001000.00000 67 D21 -0.00586 0.11146 0.000001000.00000 68 D22 0.00166 -0.00027 0.000001000.00000 69 D23 -0.00149 0.01681 0.000001000.00000 70 D24 0.01834 0.01868 0.000001000.00000 71 D25 -0.01191 -0.02022 0.000001000.00000 72 D26 -0.01506 -0.00315 0.000001000.00000 73 D27 0.00476 -0.00127 0.000001000.00000 74 D28 0.00528 -0.01943 0.000001000.00000 75 D29 0.00213 -0.00236 0.000001000.00000 76 D30 0.02196 -0.00048 0.000001000.00000 77 D31 -0.05183 0.05055 0.000001000.00000 78 D32 -0.05138 0.05688 0.000001000.00000 79 D33 0.01058 -0.11830 0.000001000.00000 80 D34 0.01103 -0.11198 0.000001000.00000 81 D35 -0.14349 0.10401 0.000001000.00000 82 D36 -0.14304 0.11033 0.000001000.00000 83 D37 -0.06500 0.04594 0.000001000.00000 84 D38 0.00380 -0.10405 0.000001000.00000 85 D39 -0.13982 0.09735 0.000001000.00000 86 D40 -0.06296 0.03836 0.000001000.00000 87 D41 0.00585 -0.11163 0.000001000.00000 88 D42 -0.13778 0.08977 0.000001000.00000 RFO step: Lambda0=1.024955121D-11 Lambda=-9.98178987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706764 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 -0.00012 0.00000 -0.00064 -0.00064 2.61045 R2 4.04295 0.00000 0.00000 0.00116 0.00116 4.04410 R3 2.02952 -0.00001 0.00000 -0.00007 -0.00007 2.02945 R4 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R5 2.61069 -0.00018 0.00000 -0.00038 -0.00038 2.61031 R6 2.03408 -0.00002 0.00000 -0.00013 -0.00013 2.03395 R7 4.04296 0.00000 0.00000 0.00105 0.00105 4.04401 R8 2.02939 0.00001 0.00000 0.00011 0.00011 2.02950 R9 2.03023 -0.00006 0.00000 -0.00033 -0.00033 2.02991 R10 2.61102 -0.00011 0.00000 -0.00051 -0.00051 2.61051 R11 2.03004 -0.00002 0.00000 -0.00005 -0.00005 2.02999 R12 2.02954 -0.00001 0.00000 -0.00009 -0.00009 2.02945 R13 2.61074 -0.00020 0.00000 -0.00046 -0.00046 2.61028 R14 2.03406 -0.00002 0.00000 -0.00008 -0.00008 2.03398 R15 2.03015 -0.00002 0.00000 -0.00018 -0.00018 2.02997 R16 2.02941 0.00000 0.00000 0.00004 0.00004 2.02946 A1 1.80560 -0.00002 0.00000 -0.00123 -0.00126 1.80434 A2 2.08695 0.00000 0.00000 0.00133 0.00133 2.08829 A3 2.07535 -0.00001 0.00000 -0.00116 -0.00116 2.07420 A4 1.76525 0.00001 0.00000 -0.00101 -0.00100 1.76425 A5 1.59387 0.00002 0.00000 0.00118 0.00119 1.59506 A6 2.00125 0.00001 0.00000 0.00037 0.00036 2.00161 A7 2.12368 0.00003 0.00000 0.00006 0.00005 2.12374 A8 2.04992 0.00000 0.00000 0.00006 0.00006 2.04999 A9 2.05013 -0.00003 0.00000 -0.00034 -0.00033 2.04980 A10 1.80452 -0.00003 0.00000 -0.00015 -0.00017 1.80435 A11 2.08901 -0.00001 0.00000 -0.00082 -0.00081 2.08819 A12 2.07379 -0.00001 0.00000 0.00052 0.00052 2.07431 A13 1.76289 0.00002 0.00000 0.00113 0.00114 1.76403 A14 1.59605 0.00002 0.00000 -0.00091 -0.00091 1.59514 A15 2.00138 0.00002 0.00000 0.00030 0.00030 2.00168 A16 1.80533 -0.00001 0.00000 -0.00090 -0.00092 1.80440 A17 1.59370 0.00003 0.00000 0.00151 0.00151 1.59521 A18 1.76594 -0.00003 0.00000 -0.00213 -0.00212 1.76382 A19 2.07504 -0.00001 0.00000 -0.00048 -0.00048 2.07456 A20 2.08726 0.00000 0.00000 0.00073 0.00073 2.08799 A21 2.00111 0.00002 0.00000 0.00057 0.00057 2.00168 A22 2.12358 0.00001 0.00000 0.00039 0.00038 2.12396 A23 2.05008 0.00000 0.00000 -0.00024 -0.00024 2.04984 A24 2.05015 -0.00002 0.00000 -0.00046 -0.00045 2.04970 A25 1.80424 -0.00001 0.00000 0.00017 0.00015 1.80439 A26 1.59622 0.00001 0.00000 -0.00110 -0.00109 1.59513 A27 1.76295 0.00000 0.00000 0.00133 0.00134 1.76429 A28 2.07342 0.00000 0.00000 0.00104 0.00104 2.07447 A29 2.08919 -0.00002 0.00000 -0.00126 -0.00126 2.08794 A30 2.00159 0.00001 0.00000 0.00005 0.00005 2.00164 D1 1.12366 0.00005 0.00000 0.00695 0.00695 1.13061 D2 -1.64503 0.00006 0.00000 0.00767 0.00767 -1.63736 D3 3.06722 0.00004 0.00000 0.00546 0.00545 3.07268 D4 0.29853 0.00005 0.00000 0.00618 0.00617 0.30471 D5 -0.60702 0.00005 0.00000 0.00667 0.00667 -0.60035 D6 2.90748 0.00005 0.00000 0.00738 0.00739 2.91486 D7 0.01097 -0.00002 0.00000 -0.01152 -0.01152 -0.00055 D8 -2.08500 -0.00003 0.00000 -0.01232 -0.01232 -2.09732 D9 2.18234 -0.00004 0.00000 -0.01229 -0.01228 2.17006 D10 -2.15944 -0.00002 0.00000 -0.01207 -0.01207 -2.17151 D11 2.02777 -0.00002 0.00000 -0.01286 -0.01286 2.01491 D12 0.01193 -0.00004 0.00000 -0.01283 -0.01283 -0.00090 D13 2.10850 -0.00003 0.00000 -0.01259 -0.01259 2.09591 D14 0.01253 -0.00004 0.00000 -0.01339 -0.01339 -0.00086 D15 -2.00331 -0.00005 0.00000 -0.01335 -0.01335 -2.01667 D16 -1.13387 -0.00001 0.00000 0.00364 0.00365 -1.13022 D17 -3.07471 0.00000 0.00000 0.00273 0.00273 -3.07198 D18 0.59824 -0.00001 0.00000 0.00264 0.00264 0.60088 D19 1.63478 -0.00001 0.00000 0.00301 0.00301 1.63779 D20 -0.30606 0.00000 0.00000 0.00209 0.00209 -0.30397 D21 -2.91630 0.00000 0.00000 0.00200 0.00200 -2.91430 D22 0.01054 -0.00003 0.00000 -0.01071 -0.01071 -0.00017 D23 2.10765 -0.00004 0.00000 -0.01092 -0.01092 2.09673 D24 -2.16040 -0.00001 0.00000 -0.01024 -0.01024 -2.17064 D25 2.18178 -0.00005 0.00000 -0.01119 -0.01119 2.17059 D26 -2.00429 -0.00005 0.00000 -0.01140 -0.01140 -2.01570 D27 0.01085 -0.00003 0.00000 -0.01073 -0.01073 0.00012 D28 -2.08581 -0.00002 0.00000 -0.01096 -0.01096 -2.09677 D29 0.01130 -0.00002 0.00000 -0.01117 -0.01117 0.00013 D30 2.02643 0.00000 0.00000 -0.01049 -0.01049 2.01594 D31 1.12439 0.00004 0.00000 0.00583 0.00582 1.13021 D32 -1.64450 0.00006 0.00000 0.00685 0.00685 -1.63764 D33 -0.60582 0.00002 0.00000 0.00473 0.00473 -0.60109 D34 2.90848 0.00003 0.00000 0.00576 0.00576 2.91424 D35 3.06877 0.00000 0.00000 0.00288 0.00288 3.07165 D36 0.29989 0.00001 0.00000 0.00391 0.00391 0.30379 D37 -1.13459 0.00000 0.00000 0.00478 0.00478 -1.12981 D38 0.59743 0.00001 0.00000 0.00391 0.00392 0.60134 D39 -3.07541 0.00001 0.00000 0.00360 0.00361 -3.07179 D40 1.63428 -0.00001 0.00000 0.00379 0.00379 1.63807 D41 -2.91689 0.00000 0.00000 0.00293 0.00293 -2.91396 D42 -0.30653 0.00000 0.00000 0.00262 0.00262 -0.30391 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.018807 0.001800 NO RMS Displacement 0.007069 0.001200 NO Predicted change in Energy=-5.002397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740052 -1.719099 -0.596531 2 6 0 -5.477339 -0.551952 -0.645731 3 6 0 -4.931751 0.632073 -1.102293 4 6 0 -3.412443 1.066284 0.340885 5 6 0 -3.504204 0.012055 1.228863 6 6 0 -3.221210 -1.284966 0.847231 7 1 0 -5.176575 -2.605953 -0.176671 8 1 0 -6.345922 -0.486643 -0.013462 9 1 0 -4.121544 0.149302 2.099813 10 1 0 -2.446820 -1.454881 0.122397 11 1 0 -3.365252 -2.087508 1.546182 12 1 0 -4.002729 -1.898716 -1.356819 13 1 0 -5.513934 1.533842 -1.066533 14 1 0 -4.206601 0.597300 -1.894007 15 1 0 -2.650098 1.042272 -0.415560 16 1 0 -3.702024 2.051665 0.654753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381393 0.000000 3 C 2.412582 1.381315 0.000000 4 C 3.224849 2.802837 2.140000 0.000000 5 C 2.802905 2.779472 2.802963 1.381421 0.000000 6 C 2.140047 2.802920 3.225156 2.412743 1.381301 7 H 1.073939 2.128238 3.376615 4.106745 3.409739 8 H 2.106593 1.076319 2.106409 3.338030 3.141246 9 H 3.338225 3.141329 3.338111 2.106539 1.076336 10 H 2.417764 3.254127 3.468447 2.708585 2.119959 11 H 2.572357 3.409299 4.106636 3.376591 2.127948 12 H 1.074219 2.119881 2.707907 3.467256 3.253510 13 H 3.376599 2.128133 1.073966 2.572101 3.409353 14 H 2.708084 2.119847 1.074180 2.417721 3.253950 15 H 3.467827 3.253893 2.417809 1.074223 2.120135 16 H 4.106321 3.409079 2.571902 1.073940 2.128084 6 7 8 9 10 6 C 0.000000 7 H 2.572321 0.000000 8 H 3.337953 2.426002 0.000000 9 H 2.106345 3.726514 3.133403 0.000000 10 H 1.074213 2.977578 4.019817 3.047667 0.000000 11 H 1.073944 2.553018 3.725540 2.425243 1.808562 12 H 2.417705 1.808549 3.047804 4.019553 2.192242 13 H 4.106671 4.247772 2.425597 3.725781 4.444458 14 H 3.468184 3.761771 3.047634 4.019768 3.372560 15 H 2.708661 4.444063 4.019748 3.047893 2.562516 16 H 3.376586 4.955701 3.725548 2.425526 3.762287 11 12 13 14 15 11 H 0.000000 12 H 2.978160 0.000000 13 H 4.955531 3.761710 0.000000 14 H 4.444205 2.561295 1.808575 0.000000 15 H 3.762366 3.371199 2.977744 2.192374 0.000000 16 H 4.247448 4.443237 2.552250 2.977575 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069197 1.206948 0.178517 2 6 0 -1.389685 0.000919 -0.413957 3 6 0 -1.070875 -1.205633 0.178176 4 6 0 1.069124 -1.207018 0.178528 5 6 0 1.389787 -0.000903 -0.413743 6 6 0 1.070849 1.205724 0.178136 7 1 0 -1.275230 2.124777 -0.339639 8 1 0 -1.566525 0.001076 -1.475650 9 1 0 1.566877 -0.001100 -1.475411 10 1 0 1.097215 1.280725 1.249404 11 1 0 1.277787 2.122848 -0.340917 12 1 0 -1.095027 1.281063 1.249865 13 1 0 -1.277621 -2.122994 -0.340580 14 1 0 -1.097247 -1.280231 1.249438 15 1 0 1.095126 -1.281790 1.249830 16 1 0 1.274628 -2.124599 -0.340279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353305 3.7588716 2.3803057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8395634951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000003 0.000037 0.003187 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802383 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007345 -0.000038107 -0.000006734 2 6 -0.000046450 -0.000055787 0.000044310 3 6 0.000024923 0.000116792 -0.000006401 4 6 -0.000028395 0.000043324 0.000008704 5 6 -0.000046204 0.000090898 0.000022149 6 6 0.000040996 -0.000120343 -0.000004781 7 1 0.000006533 0.000015615 0.000025365 8 1 -0.000046992 -0.000021409 0.000005909 9 1 -0.000009908 0.000022727 0.000027513 10 1 0.000012323 -0.000008517 -0.000026478 11 1 -0.000003665 -0.000009709 -0.000016646 12 1 0.000011122 -0.000017650 -0.000022833 13 1 0.000013059 -0.000021843 0.000002461 14 1 0.000034763 0.000010936 -0.000041134 15 1 0.000014481 -0.000009519 -0.000009490 16 1 0.000016069 0.000002589 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120343 RMS 0.000036664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151948 RMS 0.000025557 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07894 0.00285 0.01041 0.01674 0.01768 Eigenvalues --- 0.01936 0.03328 0.04067 0.04258 0.05224 Eigenvalues --- 0.06291 0.06395 0.06575 0.07063 0.07538 Eigenvalues --- 0.07840 0.08213 0.08280 0.08539 0.08689 Eigenvalues --- 0.09742 0.09922 0.14555 0.14962 0.15266 Eigenvalues --- 0.15916 0.19226 0.24111 0.34416 0.34447 Eigenvalues --- 0.34449 0.34453 0.34454 0.34462 0.34504 Eigenvalues --- 0.34596 0.34645 0.35919 0.38007 0.38320 Eigenvalues --- 0.40540 0.550231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.55969 -0.55519 -0.15073 -0.14680 0.14575 R13 D33 D34 D21 D18 1 0.14567 0.11934 0.11408 -0.11276 -0.11038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04105 0.14575 0.00000 -0.07894 2 R2 -0.60847 -0.55519 0.00000 0.00285 3 R3 0.00379 -0.00008 0.00003 0.01041 4 R4 0.00284 0.00828 -0.00001 0.01674 5 R5 -0.04590 -0.14680 -0.00002 0.01768 6 R6 0.00000 0.00447 0.00000 0.01936 7 R7 0.60850 0.55969 0.00002 0.03328 8 R8 -0.00379 -0.00702 0.00000 0.04067 9 R9 -0.00284 -0.00723 -0.00001 0.04258 10 R10 -0.04106 -0.15073 0.00000 0.05224 11 R11 -0.00284 -0.00926 0.00001 0.06291 12 R12 -0.00379 -0.00610 0.00000 0.06395 13 R13 0.04591 0.14567 -0.00002 0.06575 14 R14 0.00000 0.00274 -0.00001 0.07063 15 R15 0.00284 0.00711 0.00000 0.07538 16 R16 0.00379 0.00108 0.00001 0.07840 17 A1 0.12392 0.10092 0.00000 0.08213 18 A2 -0.03698 -0.03873 0.00001 0.08280 19 A3 -0.01490 -0.03755 -0.00001 0.08539 20 A4 0.01782 0.00728 -0.00002 0.08689 21 A5 -0.00556 0.08478 0.00001 0.09742 22 A6 -0.02013 -0.02257 0.00000 0.09922 23 A7 -0.00600 0.00694 0.00003 0.14555 24 A8 -0.00340 -0.00922 -0.00001 0.14962 25 A9 0.00889 0.00217 -0.00002 0.15266 26 A10 -0.10774 -0.09404 -0.00001 0.15916 27 A11 0.03069 0.05373 -0.00001 0.19226 28 A12 0.01631 0.02698 -0.00001 0.24111 29 A13 -0.01091 -0.00667 0.00001 0.34416 30 A14 -0.00844 -0.10268 0.00000 0.34447 31 A15 0.01991 0.02206 -0.00001 0.34449 32 A16 -0.12395 -0.09699 0.00000 0.34453 33 A17 0.00562 -0.10293 0.00001 0.34454 34 A18 -0.01785 -0.00597 -0.00001 0.34462 35 A19 0.01490 0.02666 0.00001 0.34504 36 A20 0.03695 0.05599 -0.00003 0.34596 37 A21 0.02012 0.02133 -0.00004 0.34645 38 A22 0.00601 0.01167 0.00005 0.35919 39 A23 0.00339 -0.00179 0.00001 0.38007 40 A24 -0.00888 -0.00755 -0.00002 0.38320 41 A25 0.10774 0.09338 0.00012 0.40540 42 A26 0.00842 0.08704 0.00018 0.55023 43 A27 0.01093 0.00680 0.000001000.00000 44 A28 -0.01631 -0.03573 0.000001000.00000 45 A29 -0.03073 -0.03700 0.000001000.00000 46 A30 -0.01992 -0.02304 0.000001000.00000 47 D1 0.05172 0.03830 0.000001000.00000 48 D2 0.05135 0.03836 0.000001000.00000 49 D3 0.14346 0.09989 0.000001000.00000 50 D4 0.14308 0.09994 0.000001000.00000 51 D5 -0.01064 -0.11024 0.000001000.00000 52 D6 -0.01102 -0.11018 0.000001000.00000 53 D7 -0.00219 0.00011 0.000001000.00000 54 D8 -0.00556 -0.00339 0.000001000.00000 55 D9 0.01164 -0.00047 0.000001000.00000 56 D10 -0.01852 -0.00063 0.000001000.00000 57 D11 -0.02188 -0.00413 0.000001000.00000 58 D12 -0.00469 -0.00121 0.000001000.00000 59 D13 0.00126 0.00228 0.000001000.00000 60 D14 -0.00210 -0.00122 0.000001000.00000 61 D15 0.01509 0.00170 0.000001000.00000 62 D16 0.06519 0.05884 0.000001000.00000 63 D17 0.13991 0.10766 0.000001000.00000 64 D18 -0.00372 -0.11038 0.000001000.00000 65 D19 0.06307 0.05646 0.000001000.00000 66 D20 0.13778 0.10529 0.000001000.00000 67 D21 -0.00584 -0.11276 0.000001000.00000 68 D22 0.00222 0.00119 0.000001000.00000 69 D23 -0.00126 -0.01697 0.000001000.00000 70 D24 0.01851 -0.01929 0.000001000.00000 71 D25 -0.01161 0.02004 0.000001000.00000 72 D26 -0.01509 0.00187 0.000001000.00000 73 D27 0.00469 -0.00045 0.000001000.00000 74 D28 0.00558 0.01842 0.000001000.00000 75 D29 0.00210 0.00026 0.000001000.00000 76 D30 0.02188 -0.00207 0.000001000.00000 77 D31 -0.05169 -0.05211 0.000001000.00000 78 D32 -0.05133 -0.05737 0.000001000.00000 79 D33 0.01069 0.11934 0.000001000.00000 80 D34 0.01105 0.11408 0.000001000.00000 81 D35 -0.14343 -0.10103 0.000001000.00000 82 D36 -0.14307 -0.10629 0.000001000.00000 83 D37 -0.06521 -0.04520 0.000001000.00000 84 D38 0.00371 0.10218 0.000001000.00000 85 D39 -0.13991 -0.10168 0.000001000.00000 86 D40 -0.06307 -0.03877 0.000001000.00000 87 D41 0.00585 0.10861 0.000001000.00000 88 D42 -0.13777 -0.09524 0.000001000.00000 RFO step: Lambda0=5.526808872D-11 Lambda=-2.46272021D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033618 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00005 0.00000 0.00006 0.00006 2.61051 R2 4.04410 0.00000 0.00000 0.00009 0.00009 4.04419 R3 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R4 2.02998 0.00003 0.00000 0.00007 0.00007 2.03005 R5 2.61031 0.00014 0.00000 0.00030 0.00030 2.61061 R6 2.03395 0.00004 0.00000 0.00012 0.00012 2.03407 R7 4.04401 0.00000 0.00000 0.00020 0.00020 4.04421 R8 2.02950 -0.00003 0.00000 -0.00008 -0.00008 2.02942 R9 2.02991 0.00005 0.00000 0.00016 0.00016 2.03007 R10 2.61051 0.00003 0.00000 0.00000 0.00000 2.61050 R11 2.02999 0.00002 0.00000 0.00005 0.00005 2.03004 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61028 0.00015 0.00000 0.00033 0.00033 2.61061 R14 2.03398 0.00003 0.00000 0.00008 0.00008 2.03406 R15 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R16 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 A1 1.80434 0.00001 0.00000 0.00007 0.00007 1.80441 A2 2.08829 -0.00001 0.00000 -0.00018 -0.00018 2.08811 A3 2.07420 0.00001 0.00000 0.00019 0.00019 2.07439 A4 1.76425 -0.00001 0.00000 -0.00013 -0.00013 1.76412 A5 1.59506 0.00000 0.00000 -0.00004 -0.00004 1.59502 A6 2.00161 0.00000 0.00000 0.00005 0.00005 2.00166 A7 2.12374 -0.00001 0.00000 0.00011 0.00011 2.12385 A8 2.04999 -0.00001 0.00000 -0.00012 -0.00012 2.04987 A9 2.04980 0.00002 0.00000 0.00012 0.00012 2.04992 A10 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A11 2.08819 0.00000 0.00000 -0.00011 -0.00011 2.08808 A12 2.07431 0.00000 0.00000 0.00014 0.00014 2.07445 A13 1.76403 -0.00001 0.00000 0.00007 0.00007 1.76410 A14 1.59514 0.00000 0.00000 -0.00009 -0.00009 1.59505 A15 2.00168 0.00000 0.00000 -0.00005 -0.00005 2.00163 A16 1.80440 0.00000 0.00000 -0.00002 -0.00002 1.80439 A17 1.59521 -0.00001 0.00000 -0.00012 -0.00012 1.59509 A18 1.76382 0.00001 0.00000 0.00030 0.00030 1.76412 A19 2.07456 0.00000 0.00000 -0.00022 -0.00022 2.07435 A20 2.08799 0.00000 0.00000 0.00014 0.00014 2.08813 A21 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00166 A22 2.12396 0.00000 0.00000 -0.00012 -0.00012 2.12384 A23 2.04984 -0.00001 0.00000 0.00001 0.00001 2.04985 A24 2.04970 0.00002 0.00000 0.00024 0.00024 2.04994 A25 1.80439 0.00000 0.00000 0.00003 0.00003 1.80441 A26 1.59513 0.00000 0.00000 -0.00013 -0.00013 1.59500 A27 1.76429 -0.00001 0.00000 -0.00019 -0.00019 1.76410 A28 2.07447 0.00000 0.00000 -0.00003 -0.00003 2.07444 A29 2.08794 0.00001 0.00000 0.00017 0.00017 2.08811 A30 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 D1 1.13061 -0.00001 0.00000 -0.00045 -0.00045 1.13015 D2 -1.63736 -0.00001 0.00000 -0.00081 -0.00081 -1.63818 D3 3.07268 -0.00002 0.00000 -0.00066 -0.00066 3.07202 D4 0.30471 -0.00002 0.00000 -0.00102 -0.00102 0.30369 D5 -0.60035 -0.00001 0.00000 -0.00051 -0.00051 -0.60086 D6 2.91486 -0.00002 0.00000 -0.00087 -0.00087 2.91399 D7 -0.00055 -0.00001 0.00000 0.00046 0.00046 -0.00009 D8 -2.09732 -0.00001 0.00000 0.00052 0.00052 -2.09679 D9 2.17006 0.00000 0.00000 0.00058 0.00058 2.17063 D10 -2.17151 0.00000 0.00000 0.00069 0.00069 -2.17082 D11 2.01491 0.00000 0.00000 0.00075 0.00075 2.01566 D12 -0.00090 0.00001 0.00000 0.00080 0.00080 -0.00010 D13 2.09591 0.00000 0.00000 0.00066 0.00066 2.09657 D14 -0.00086 0.00000 0.00000 0.00072 0.00072 -0.00013 D15 -2.01667 0.00001 0.00000 0.00078 0.00078 -2.01589 D16 -1.13022 -0.00001 0.00000 0.00014 0.00014 -1.13008 D17 -3.07198 0.00000 0.00000 0.00006 0.00006 -3.07191 D18 0.60088 0.00000 0.00000 0.00012 0.00012 0.60100 D19 1.63779 -0.00001 0.00000 0.00046 0.00046 1.63824 D20 -0.30397 0.00000 0.00000 0.00038 0.00038 -0.30359 D21 -2.91430 0.00000 0.00000 0.00043 0.00043 -2.91387 D22 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00011 D23 2.09673 0.00000 0.00000 -0.00021 -0.00021 2.09652 D24 -2.17064 0.00000 0.00000 -0.00022 -0.00022 -2.17086 D25 2.17059 0.00000 0.00000 -0.00001 -0.00001 2.17058 D26 -2.01570 -0.00001 0.00000 -0.00028 -0.00028 -2.01597 D27 0.00012 -0.00001 0.00000 -0.00029 -0.00029 -0.00017 D28 -2.09677 0.00000 0.00000 -0.00008 -0.00008 -2.09685 D29 0.00013 -0.00001 0.00000 -0.00034 -0.00034 -0.00021 D30 2.01594 -0.00001 0.00000 -0.00035 -0.00035 2.01559 D31 1.13021 -0.00001 0.00000 -0.00002 -0.00002 1.13020 D32 -1.63764 -0.00002 0.00000 -0.00049 -0.00049 -1.63813 D33 -0.60109 0.00000 0.00000 0.00021 0.00021 -0.60088 D34 2.91424 -0.00001 0.00000 -0.00026 -0.00026 2.91398 D35 3.07165 0.00001 0.00000 0.00041 0.00041 3.07206 D36 0.30379 0.00000 0.00000 -0.00006 -0.00006 0.30373 D37 -1.12981 -0.00001 0.00000 -0.00031 -0.00031 -1.13012 D38 0.60134 -0.00001 0.00000 -0.00046 -0.00046 0.60088 D39 -3.07179 0.00000 0.00000 -0.00017 -0.00017 -3.07197 D40 1.63807 -0.00001 0.00000 0.00011 0.00011 1.63818 D41 -2.91396 -0.00001 0.00000 -0.00004 -0.00004 -2.91400 D42 -0.30391 0.00001 0.00000 0.00025 0.00025 -0.30366 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.231063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3382 1.5072 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.8411 1.555 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5072 1.3382 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0763 1.0917 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.555 3.8411 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 1.1003 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0986 1.0878 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.3814 1.5072 1.3382 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0986 1.0878 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3382 1.5072 -DE/DX = 0.0002 ! ! R14 R(5,9) 1.0763 1.0917 1.0917 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3811 58.7075 112.6484 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.65 121.9994 109.9119 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8428 121.7093 109.8542 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0841 101.9082 108.0825 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3903 110.187 109.4467 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6841 116.2909 106.7078 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6811 125.2204 125.2204 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4555 119.2128 115.5635 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.445 115.5635 119.2128 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3817 100.0 56.0197 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6445 113.0294 121.9994 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.849 113.1356 121.7093 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0715 111.31 107.0142 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3949 112.752 107.4717 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6876 106.7078 116.2909 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3848 112.6484 58.7075 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.399 109.4467 110.187 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0595 108.0825 101.9082 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8637 109.8542 121.7093 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.633 109.9119 121.9994 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6876 106.7078 116.2909 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6938 125.2204 125.2204 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4471 115.5635 119.2128 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.439 119.2128 115.5635 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3838 56.0197 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 107.4717 112.752 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0863 107.0142 111.31 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8581 121.7093 113.1356 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.63 121.9994 113.0294 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6855 116.2909 106.7078 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.779 95.0589 118.7913 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.814 -84.2419 -60.5322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0514 179.6037 -120.6216 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4583 0.3028 60.0549 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3978 -0.6314 -3.4992 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0092 -179.9322 177.1772 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0315 2.7876 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1674 -114.1077 -120.4364 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.335 120.3065 119.6813 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4181 -117.5822 -121.6309 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.446 125.5225 117.9327 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0515 -0.0633 -1.9496 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0869 118.3736 122.5197 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.049 1.4782 2.0834 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5466 -124.1076 -117.799 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7569 -118.7913 -89.8939 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0112 122.7888 -179.6037 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4278 1.3672 0.6314 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8383 60.5322 89.4069 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4161 -57.8877 -0.3028 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9771 -179.3093 179.9322 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0097 0.0 2.7876 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1337 122.5197 118.3736 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3686 -121.6309 -117.5822 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3658 119.6813 120.3065 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4908 -117.799 -124.1076 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0068 -1.9496 -0.0633 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.136 -120.4364 -114.1077 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0074 2.0834 1.4782 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5051 117.9327 125.5225 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7564 118.7913 95.0589 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8301 -60.5322 -84.2419 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4398 -3.4992 -0.6314 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9737 177.1772 -179.9322 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9925 -120.6216 179.6037 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4061 60.0549 0.3028 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7334 -89.8939 -118.7913 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4544 0.6314 1.3672 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0008 -179.6037 122.7888 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8547 89.4069 60.5322 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9575 179.9322 -179.3093 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4127 -0.3028 -57.8877 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.740052 -1.719099 -0.596531 2 6 0 -5.477339 -0.551952 -0.645731 3 6 0 -4.931751 0.632073 -1.102293 4 6 0 -3.412443 1.066284 0.340885 5 6 0 -3.504204 0.012055 1.228863 6 6 0 -3.221210 -1.284966 0.847231 7 1 0 -5.176575 -2.605953 -0.176671 8 1 0 -6.345922 -0.486643 -0.013462 9 1 0 -4.121544 0.149302 2.099813 10 1 0 -2.446820 -1.454881 0.122397 11 1 0 -3.365252 -2.087508 1.546182 12 1 0 -4.002729 -1.898716 -1.356819 13 1 0 -5.513934 1.533842 -1.066533 14 1 0 -4.206601 0.597300 -1.894007 15 1 0 -2.650098 1.042272 -0.415560 16 1 0 -3.702024 2.051665 0.654753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381393 0.000000 3 C 2.412582 1.381315 0.000000 4 C 3.224849 2.802837 2.140000 0.000000 5 C 2.802905 2.779472 2.802963 1.381421 0.000000 6 C 2.140047 2.802920 3.225156 2.412743 1.381301 7 H 1.073939 2.128238 3.376615 4.106745 3.409739 8 H 2.106593 1.076319 2.106409 3.338030 3.141246 9 H 3.338225 3.141329 3.338111 2.106539 1.076336 10 H 2.417764 3.254127 3.468447 2.708585 2.119959 11 H 2.572357 3.409299 4.106636 3.376591 2.127948 12 H 1.074219 2.119881 2.707907 3.467256 3.253510 13 H 3.376599 2.128133 1.073966 2.572101 3.409353 14 H 2.708084 2.119847 1.074180 2.417721 3.253950 15 H 3.467827 3.253893 2.417809 1.074223 2.120135 16 H 4.106321 3.409079 2.571902 1.073940 2.128084 6 7 8 9 10 6 C 0.000000 7 H 2.572321 0.000000 8 H 3.337953 2.426002 0.000000 9 H 2.106345 3.726514 3.133403 0.000000 10 H 1.074213 2.977578 4.019817 3.047667 0.000000 11 H 1.073944 2.553018 3.725540 2.425243 1.808562 12 H 2.417705 1.808549 3.047804 4.019553 2.192242 13 H 4.106671 4.247772 2.425597 3.725781 4.444458 14 H 3.468184 3.761771 3.047634 4.019768 3.372560 15 H 2.708661 4.444063 4.019748 3.047893 2.562516 16 H 3.376586 4.955701 3.725548 2.425526 3.762287 11 12 13 14 15 11 H 0.000000 12 H 2.978160 0.000000 13 H 4.955531 3.761710 0.000000 14 H 4.444205 2.561295 1.808575 0.000000 15 H 3.762366 3.371199 2.977744 2.192374 0.000000 16 H 4.247448 4.443237 2.552250 2.977575 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069197 1.206948 0.178517 2 6 0 -1.389685 0.000919 -0.413957 3 6 0 -1.070875 -1.205633 0.178176 4 6 0 1.069124 -1.207018 0.178528 5 6 0 1.389787 -0.000903 -0.413743 6 6 0 1.070849 1.205724 0.178136 7 1 0 -1.275230 2.124777 -0.339639 8 1 0 -1.566525 0.001076 -1.475650 9 1 0 1.566877 -0.001100 -1.475411 10 1 0 1.097215 1.280725 1.249404 11 1 0 1.277787 2.122848 -0.340917 12 1 0 -1.095027 1.281063 1.249865 13 1 0 -1.277621 -2.122994 -0.340580 14 1 0 -1.097247 -1.280231 1.249438 15 1 0 1.095126 -1.281790 1.249830 16 1 0 1.274628 -2.124599 -0.340279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353305 3.7588716 2.3803057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09242 -1.03914 -0.94469 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66474 -0.62741 -0.61206 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52286 -0.50445 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31348 -0.29218 Alpha virt. eigenvalues -- 0.14566 0.17066 0.26438 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35700 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43030 0.48106 0.53557 Alpha virt. eigenvalues -- 0.59318 0.63311 0.84105 0.87172 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00487 1.01012 1.07042 Alpha virt. eigenvalues -- 1.08309 1.09479 1.12986 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25697 1.25781 1.31753 1.32586 1.32655 Alpha virt. eigenvalues -- 1.36835 1.37299 1.37360 1.40831 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46678 1.47398 1.61230 1.78597 Alpha virt. eigenvalues -- 1.84859 1.86659 1.97395 2.11064 2.63478 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342086 0.439254 -0.105843 -0.020019 -0.033001 0.081187 2 C 0.439254 5.282025 0.439198 -0.033002 -0.086049 -0.032982 3 C -0.105843 0.439198 5.342180 0.081179 -0.032991 -0.020006 4 C -0.020019 -0.033002 0.081179 5.342115 0.439252 -0.105803 5 C -0.033001 -0.086049 -0.032991 0.439252 5.282024 0.439192 6 C 0.081187 -0.032982 -0.020006 -0.105803 0.439192 5.342134 7 H 0.392468 -0.044213 0.003247 0.000120 0.000416 -0.009487 8 H -0.043460 0.407757 -0.043490 0.000477 -0.000292 0.000473 9 H 0.000475 -0.000292 0.000475 -0.043479 0.407779 -0.043508 10 H -0.016279 -0.000075 0.000332 0.000908 -0.054311 0.395191 11 H -0.009485 0.000416 0.000120 0.003249 -0.044254 0.392476 12 H 0.395197 -0.054340 0.000908 0.000334 -0.000075 -0.016282 13 H 0.003248 -0.044231 0.392476 -0.009490 0.000417 0.000120 14 H 0.000905 -0.054329 0.395202 -0.016275 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016276 0.395185 -0.054288 0.000911 16 H 0.000120 0.000417 -0.009498 0.392459 -0.044241 0.003248 7 8 9 10 11 12 1 C 0.392468 -0.043460 0.000475 -0.016279 -0.009485 0.395197 2 C -0.044213 0.407757 -0.000292 -0.000075 0.000416 -0.054340 3 C 0.003247 -0.043490 0.000475 0.000332 0.000120 0.000908 4 C 0.000120 0.000477 -0.043479 0.000908 0.003249 0.000334 5 C 0.000416 -0.000292 0.407779 -0.054311 -0.044254 -0.000075 6 C -0.009487 0.000473 -0.043508 0.395191 0.392476 -0.016282 7 H 0.468309 -0.002369 -0.000007 0.000225 -0.000080 -0.023486 8 H -0.002369 0.469751 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469784 0.002376 -0.002375 -0.000006 10 H 0.000225 -0.000006 0.002376 0.477429 -0.023485 -0.001574 11 H -0.000080 -0.000007 -0.002375 -0.023485 0.468361 0.000227 12 H -0.023486 0.002375 -0.000006 -0.001574 0.000227 0.477469 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000905 0.000332 0.000120 2 C -0.044231 -0.054329 -0.000075 0.000417 3 C 0.392476 0.395202 -0.016276 -0.009498 4 C -0.009490 -0.016275 0.395185 0.392459 5 C 0.000417 -0.000075 -0.054288 -0.044241 6 C 0.000120 0.000332 0.000911 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468323 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477418 -0.001573 0.000226 15 H 0.000226 -0.001573 0.477405 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468350 Mulliken charges: 1 1 C -0.427186 2 C -0.219479 3 C -0.427212 4 C -0.427209 5 C -0.219503 6 C -0.427196 7 H 0.214950 8 H 0.208759 9 H 0.208748 10 H 0.217627 11 H 0.214930 12 H 0.217607 13 H 0.214946 14 H 0.217636 15 H 0.217628 16 H 0.214954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005371 2 C -0.010720 3 C 0.005370 4 C 0.005373 5 C -0.010754 6 C 0.005361 Electronic spatial extent (au): = 587.7689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0002 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7151 ZZ= -36.1432 XY= 0.0064 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9290 YY= 3.1786 ZZ= 2.7505 XY= 0.0064 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0006 ZZZ= 1.4125 XYY= -0.0027 XXY= 0.0033 XXZ= -2.2450 XZZ= 0.0010 YZZ= -0.0013 YYZ= -1.4212 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1648 YYYY= -307.7542 ZZZZ= -89.1354 XXXY= 0.0450 XXXZ= -0.0029 YYYX= 0.0120 YYYZ= 0.0014 ZZZX= 0.0007 ZZZY= -0.0006 XXYY= -116.4621 XXZZ= -75.9991 YYZZ= -68.2262 XXYZ= -0.0019 YYXZ= 0.0009 ZZXY= 0.0053 N-N= 2.288395634951D+02 E-N=-9.960256347348D+02 KE= 2.312148413211D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|JD2613|16-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-4.7400519363,-1.7190990298,-0.5965313053| C,-5.4773392961,-0.5519519787,-0.6457305431|C,-4.9317508911,0.63207301 16,-1.1022932302|C,-3.4124426633,1.0662836786,0.340884913|C,-3.5042043 088,0.0120551243,1.2288629735|C,-3.2212102116,-1.2849656596,0.84723067 82|H,-5.1765753114,-2.6059533335,-0.1766714923|H,-6.3459215885,-0.4866 431608,-0.0134622508|H,-4.1215444734,0.1493022565,2.0998128467|H,-2.44 68203378,-1.4548806437,0.1223972986|H,-3.3652523913,-2.0875079414,1.54 61817675|H,-4.0027289587,-1.8987161063,-1.3568193887|H,-5.513933943,1. 533842126,-1.0665328765|H,-4.2066011526,0.5972998325,-1.8940071501|H,- 2.6500984996,1.0422715214,-0.4155604677|H,-3.7020244965,2.0516646729,0 .6547527872||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=1 .422e-009|RMSF=3.666e-005|Dipole=0.0435098,-0.005876,-0.044235|Quadrup ole=-1.2047715,2.08135,-0.8765785,-0.9544276,-3.0842292,-0.9483856|PG= C01 [X(C6H10)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 17:58:15 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7400519363,-1.7190990298,-0.5965313053 C,0,-5.4773392961,-0.5519519787,-0.6457305431 C,0,-4.9317508911,0.6320730116,-1.1022932302 C,0,-3.4124426633,1.0662836786,0.340884913 C,0,-3.5042043088,0.0120551243,1.2288629735 C,0,-3.2212102116,-1.2849656596,0.8472306782 H,0,-5.1765753114,-2.6059533335,-0.1766714923 H,0,-6.3459215885,-0.4866431608,-0.0134622508 H,0,-4.1215444734,0.1493022565,2.0998128467 H,0,-2.4468203378,-1.4548806437,0.1223972986 H,0,-3.3652523913,-2.0875079414,1.5461817675 H,0,-4.0027289587,-1.8987161063,-1.3568193887 H,0,-5.513933943,1.533842126,-1.0665328765 H,0,-4.2066011526,0.5972998325,-1.8940071501 H,0,-2.6500984996,1.0422715214,-0.4155604677 H,0,-3.7020244965,2.0516646729,0.6547527872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3811 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.65 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8428 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0841 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3903 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6841 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6811 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4555 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.445 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3817 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6445 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.849 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0715 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3949 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6876 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3848 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.399 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0595 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8637 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.633 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6876 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6938 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4471 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.439 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3838 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0863 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8581 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.63 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.779 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.814 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0514 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4583 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3978 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0092 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0315 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1674 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.335 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4181 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.446 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0515 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0869 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.049 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5466 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7569 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0112 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4278 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8383 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4161 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9771 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0097 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1337 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3686 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3658 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4908 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0068 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.136 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0074 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5051 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7564 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8301 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4398 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9737 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9925 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7334 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4544 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0008 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8547 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9575 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4127 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 -4.740052 -1.719099 -0.596531 2 6 0 -5.477339 -0.551952 -0.645731 3 6 0 -4.931751 0.632073 -1.102293 4 6 0 -3.412443 1.066284 0.340885 5 6 0 -3.504204 0.012055 1.228863 6 6 0 -3.221210 -1.284966 0.847231 7 1 0 -5.176575 -2.605953 -0.176671 8 1 0 -6.345922 -0.486643 -0.013462 9 1 0 -4.121544 0.149302 2.099813 10 1 0 -2.446820 -1.454881 0.122397 11 1 0 -3.365252 -2.087508 1.546182 12 1 0 -4.002729 -1.898716 -1.356819 13 1 0 -5.513934 1.533842 -1.066533 14 1 0 -4.206601 0.597300 -1.894007 15 1 0 -2.650098 1.042272 -0.415560 16 1 0 -3.702024 2.051665 0.654753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381393 0.000000 3 C 2.412582 1.381315 0.000000 4 C 3.224849 2.802837 2.140000 0.000000 5 C 2.802905 2.779472 2.802963 1.381421 0.000000 6 C 2.140047 2.802920 3.225156 2.412743 1.381301 7 H 1.073939 2.128238 3.376615 4.106745 3.409739 8 H 2.106593 1.076319 2.106409 3.338030 3.141246 9 H 3.338225 3.141329 3.338111 2.106539 1.076336 10 H 2.417764 3.254127 3.468447 2.708585 2.119959 11 H 2.572357 3.409299 4.106636 3.376591 2.127948 12 H 1.074219 2.119881 2.707907 3.467256 3.253510 13 H 3.376599 2.128133 1.073966 2.572101 3.409353 14 H 2.708084 2.119847 1.074180 2.417721 3.253950 15 H 3.467827 3.253893 2.417809 1.074223 2.120135 16 H 4.106321 3.409079 2.571902 1.073940 2.128084 6 7 8 9 10 6 C 0.000000 7 H 2.572321 0.000000 8 H 3.337953 2.426002 0.000000 9 H 2.106345 3.726514 3.133403 0.000000 10 H 1.074213 2.977578 4.019817 3.047667 0.000000 11 H 1.073944 2.553018 3.725540 2.425243 1.808562 12 H 2.417705 1.808549 3.047804 4.019553 2.192242 13 H 4.106671 4.247772 2.425597 3.725781 4.444458 14 H 3.468184 3.761771 3.047634 4.019768 3.372560 15 H 2.708661 4.444063 4.019748 3.047893 2.562516 16 H 3.376586 4.955701 3.725548 2.425526 3.762287 11 12 13 14 15 11 H 0.000000 12 H 2.978160 0.000000 13 H 4.955531 3.761710 0.000000 14 H 4.444205 2.561295 1.808575 0.000000 15 H 3.762366 3.371199 2.977744 2.192374 0.000000 16 H 4.247448 4.443237 2.552250 2.977575 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069197 1.206948 0.178517 2 6 0 -1.389685 0.000919 -0.413957 3 6 0 -1.070875 -1.205633 0.178176 4 6 0 1.069124 -1.207018 0.178528 5 6 0 1.389787 -0.000903 -0.413743 6 6 0 1.070849 1.205724 0.178136 7 1 0 -1.275230 2.124777 -0.339639 8 1 0 -1.566525 0.001076 -1.475650 9 1 0 1.566877 -0.001100 -1.475411 10 1 0 1.097215 1.280725 1.249404 11 1 0 1.277787 2.122848 -0.340917 12 1 0 -1.095027 1.281063 1.249865 13 1 0 -1.277621 -2.122994 -0.340580 14 1 0 -1.097247 -1.280231 1.249438 15 1 0 1.095126 -1.281790 1.249830 16 1 0 1.274628 -2.124599 -0.340279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353305 3.7588716 2.3803057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8395634951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{afterchangeangle}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802383 A.U. after 1 cycles NFock= 1 Conv=0.37D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.47D-12 3.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09242 -1.03914 -0.94469 -0.87856 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66474 -0.62741 -0.61206 Alpha occ. eigenvalues -- -0.56351 -0.54065 -0.52286 -0.50445 -0.48524 Alpha occ. eigenvalues -- -0.47660 -0.31348 -0.29218 Alpha virt. eigenvalues -- 0.14566 0.17066 0.26438 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35700 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43030 0.48106 0.53557 Alpha virt. eigenvalues -- 0.59318 0.63311 0.84105 0.87172 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98631 1.00487 1.01012 1.07042 Alpha virt. eigenvalues -- 1.08309 1.09479 1.12986 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25697 1.25781 1.31753 1.32586 1.32655 Alpha virt. eigenvalues -- 1.36835 1.37299 1.37360 1.40831 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46678 1.47398 1.61230 1.78597 Alpha virt. eigenvalues -- 1.84859 1.86659 1.97395 2.11064 2.63478 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342086 0.439254 -0.105843 -0.020019 -0.033001 0.081187 2 C 0.439254 5.282025 0.439198 -0.033002 -0.086049 -0.032982 3 C -0.105843 0.439198 5.342180 0.081179 -0.032991 -0.020006 4 C -0.020019 -0.033002 0.081179 5.342115 0.439252 -0.105803 5 C -0.033001 -0.086049 -0.032991 0.439252 5.282024 0.439192 6 C 0.081187 -0.032982 -0.020006 -0.105803 0.439192 5.342134 7 H 0.392468 -0.044213 0.003247 0.000120 0.000416 -0.009487 8 H -0.043460 0.407757 -0.043490 0.000477 -0.000292 0.000473 9 H 0.000475 -0.000292 0.000475 -0.043479 0.407779 -0.043508 10 H -0.016279 -0.000075 0.000332 0.000908 -0.054311 0.395191 11 H -0.009485 0.000416 0.000120 0.003249 -0.044254 0.392476 12 H 0.395197 -0.054340 0.000908 0.000334 -0.000075 -0.016282 13 H 0.003248 -0.044231 0.392476 -0.009490 0.000417 0.000120 14 H 0.000905 -0.054329 0.395202 -0.016275 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016276 0.395185 -0.054288 0.000911 16 H 0.000120 0.000417 -0.009498 0.392459 -0.044241 0.003248 7 8 9 10 11 12 1 C 0.392468 -0.043460 0.000475 -0.016279 -0.009485 0.395197 2 C -0.044213 0.407757 -0.000292 -0.000075 0.000416 -0.054340 3 C 0.003247 -0.043490 0.000475 0.000332 0.000120 0.000908 4 C 0.000120 0.000477 -0.043479 0.000908 0.003249 0.000334 5 C 0.000416 -0.000292 0.407779 -0.054311 -0.044254 -0.000075 6 C -0.009487 0.000473 -0.043508 0.395191 0.392476 -0.016282 7 H 0.468309 -0.002369 -0.000007 0.000225 -0.000080 -0.023486 8 H -0.002369 0.469751 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469784 0.002376 -0.002375 -0.000006 10 H 0.000225 -0.000006 0.002376 0.477429 -0.023485 -0.001574 11 H -0.000080 -0.000007 -0.002375 -0.023485 0.468361 0.000227 12 H -0.023486 0.002375 -0.000006 -0.001574 0.000227 0.477469 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000905 0.000332 0.000120 2 C -0.044231 -0.054329 -0.000075 0.000417 3 C 0.392476 0.395202 -0.016276 -0.009498 4 C -0.009490 -0.016275 0.395185 0.392459 5 C 0.000417 -0.000075 -0.054288 -0.044241 6 C 0.000120 0.000332 0.000911 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468323 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477418 -0.001573 0.000226 15 H 0.000226 -0.001573 0.477405 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468350 Mulliken charges: 1 1 C -0.427186 2 C -0.219479 3 C -0.427212 4 C -0.427209 5 C -0.219503 6 C -0.427196 7 H 0.214950 8 H 0.208759 9 H 0.208748 10 H 0.217627 11 H 0.214930 12 H 0.217607 13 H 0.214946 14 H 0.217636 15 H 0.217628 16 H 0.214954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005371 2 C -0.010720 3 C 0.005370 4 C 0.005373 5 C -0.010754 6 C 0.005361 APT charges: 1 1 C 0.064384 2 C -0.168909 3 C 0.064371 4 C 0.064407 5 C -0.168926 6 C 0.064486 7 H 0.004952 8 H 0.022899 9 H 0.022868 10 H 0.003679 11 H 0.004883 12 H 0.003662 13 H 0.004945 14 H 0.003684 15 H 0.003696 16 H 0.004918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072998 2 C -0.146009 3 C 0.073001 4 C 0.073020 5 C -0.146058 6 C 0.073048 Electronic spatial extent (au): = 587.7689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0002 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7151 ZZ= -36.1432 XY= 0.0064 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9290 YY= 3.1786 ZZ= 2.7505 XY= 0.0064 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0006 ZZZ= 1.4125 XYY= -0.0027 XXY= 0.0033 XXZ= -2.2450 XZZ= 0.0010 YZZ= -0.0013 YYZ= -1.4212 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1648 YYYY= -307.7542 ZZZZ= -89.1354 XXXY= 0.0450 XXXZ= -0.0029 YYYX= 0.0120 YYYZ= 0.0014 ZZZX= 0.0007 ZZZY= -0.0006 XXYY= -116.4621 XXZZ= -75.9991 YYZZ= -68.2262 XXYZ= -0.0019 YYXZ= 0.0009 ZZXY= 0.0053 N-N= 2.288395634951D+02 E-N=-9.960256347804D+02 KE= 2.312148413327D+02 Exact polarizability: 63.744 0.009 74.233 -0.001 0.000 50.332 Approx polarizability: 59.555 0.011 74.153 0.001 0.000 47.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8569 -9.1680 -5.5706 -4.9453 0.0009 0.0010 Low frequencies --- 0.0011 155.0341 381.9739 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2474455 1.1578536 0.3271738 Diagonal vibrational hyperpolarizability: 0.0146815 -0.0094906 -0.5171378 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.8569 155.0341 381.9739 Red. masses -- 8.4546 2.2249 5.3896 Frc consts -- 3.5136 0.0315 0.4633 IR Inten -- 1.6191 0.0000 0.0610 Raman Activ -- 26.9962 0.1941 42.1121 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.1895 441.6515 459.0730 Red. masses -- 4.5462 2.1407 2.1470 Frc consts -- 0.4183 0.2460 0.2666 IR Inten -- 0.0000 12.1957 0.0410 Raman Activ -- 21.0818 18.1937 1.7828 Depolar (P) -- 0.7500 0.7500 0.1183 Depolar (U) -- 0.8571 0.8571 0.2116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.03 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.10 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.03 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.49 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.45 0.00 -0.18 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.17 -0.25 0.07 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.17 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.19 -0.15 0.05 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.04 -0.02 0.10 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.19 0.15 0.05 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.17 0.25 0.07 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.17 7 8 9 A A A Frequencies -- 459.7143 494.1098 858.4301 Red. masses -- 1.7226 1.8139 1.4372 Frc consts -- 0.2145 0.2609 0.6240 IR Inten -- 2.7475 0.0411 0.1270 Raman Activ -- 0.6510 8.1899 5.1411 Depolar (P) -- 0.7114 0.1989 0.7302 Depolar (U) -- 0.8314 0.3317 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.04 -0.01 2 6 0.01 0.00 0.13 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.01 4 6 -0.02 0.08 0.02 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.04 0.00 -0.11 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.08 0.02 0.05 0.08 -0.02 0.00 0.04 -0.01 7 1 0.03 -0.04 -0.29 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.08 0.00 0.12 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.18 0.00 -0.08 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.11 -0.34 0.04 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.04 0.04 0.26 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.07 0.38 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.29 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.07 -0.38 -0.05 -0.12 -0.32 -0.04 0.22 0.08 -0.01 15 1 -0.11 0.34 0.04 0.12 -0.32 -0.04 -0.22 0.08 -0.01 16 1 0.04 -0.04 0.26 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4681 872.0095 886.0569 Red. masses -- 1.2600 1.4580 1.0880 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8637 71.8125 7.4568 Raman Activ -- 1.1327 6.2456 0.6302 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.28 -0.06 -0.05 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2164 1085.2310 1105.9251 Red. masses -- 1.2294 1.0423 1.8263 Frc consts -- 0.6974 0.7233 1.3161 IR Inten -- 0.0000 0.0000 2.6556 Raman Activ -- 0.7805 3.8236 7.1102 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2695 1131.2563 1160.7351 Red. masses -- 1.0767 1.9112 1.2588 Frc consts -- 0.7947 1.4411 0.9992 IR Inten -- 0.2038 26.6231 0.1523 Raman Activ -- 0.0001 0.1155 19.2776 Depolar (P) -- 0.7379 0.7500 0.3200 Depolar (U) -- 0.8492 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.18 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.16 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.18 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5901 1188.1991 1198.1287 Red. masses -- 1.2212 1.2198 1.2365 Frc consts -- 0.9725 1.0147 1.0458 IR Inten -- 31.4080 0.0000 0.0000 Raman Activ -- 2.9792 5.4651 6.9493 Depolar (P) -- 0.7500 0.1504 0.7500 Depolar (U) -- 0.8571 0.2614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4251 1396.7226 1403.2319 Red. masses -- 1.2710 1.4483 2.0928 Frc consts -- 1.1117 1.6647 2.4279 IR Inten -- 20.3017 3.5331 2.1046 Raman Activ -- 3.2386 7.0456 2.6101 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.01 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.01 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.07 -0.42 -0.07 11 1 -0.13 -0.05 -0.10 0.12 -0.09 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.06 13 1 -0.13 -0.05 0.10 0.11 -0.09 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.42 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 -0.16 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7481 1423.7706 1583.1008 Red. masses -- 1.8761 1.3461 1.3350 Frc consts -- 2.2218 1.6077 1.9713 IR Inten -- 0.1077 0.0000 10.4229 Raman Activ -- 9.9476 8.8562 0.0186 Depolar (P) -- 0.0502 0.7498 0.7500 Depolar (U) -- 0.0957 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.09 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 -0.01 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.40 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.02 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.8172 1671.5113 1687.1951 Red. masses -- 1.1980 1.2694 1.3855 Frc consts -- 1.8066 2.0896 2.3237 IR Inten -- 0.0001 0.5770 3.5023 Raman Activ -- 9.3262 3.5414 18.1384 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.02 -0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.07 0.02 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.07 0.02 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.02 -0.01 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 0.05 0.02 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.18 0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.18 0.02 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.03 -0.03 0.00 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.33 -0.05 0.05 0.02 12 1 0.05 -0.26 0.03 -0.04 0.32 -0.06 0.02 -0.03 0.00 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.04 -0.16 0.42 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.47 -0.08 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.47 -0.08 16 1 0.03 0.19 -0.31 0.03 0.16 -0.33 0.04 -0.16 0.42 31 32 33 A A A Frequencies -- 1687.2331 1747.8517 3302.2745 Red. masses -- 1.3377 2.8595 1.0704 Frc consts -- 2.2437 5.1470 6.8773 IR Inten -- 5.0242 0.0000 0.2792 Raman Activ -- 15.8101 22.2804 20.2211 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.01 0.06 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.00 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.00 -0.02 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.01 0.06 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 -0.01 -0.09 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.03 0.17 0.43 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 -0.15 0.03 0.00 0.38 0.00 -0.09 0.00 -0.52 9 1 0.00 -0.15 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.11 0.46 -0.08 0.02 0.30 -0.08 0.00 0.01 0.19 11 1 0.03 0.17 0.43 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.11 0.46 -0.08 0.01 -0.30 0.07 0.00 -0.01 -0.19 13 1 0.05 -0.08 0.10 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 0.00 -0.05 -0.02 -0.02 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.00 -0.05 -0.02 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.05 -0.08 0.10 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3303.0341 3307.6517 3309.2741 Red. masses -- 1.0589 1.0813 1.0759 Frc consts -- 6.8068 6.9704 6.9423 IR Inten -- 0.0007 27.4384 31.2330 Raman Activ -- 27.1380 77.0288 2.5067 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.16 -0.10 0.03 -0.16 0.09 8 1 0.00 0.00 0.00 0.11 0.00 0.63 0.07 0.00 0.44 9 1 0.00 0.00 0.00 -0.11 0.00 0.65 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.14 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.08 0.00 -0.02 -0.34 13 1 -0.05 -0.26 -0.16 -0.03 -0.16 -0.10 0.03 0.16 0.09 14 1 0.00 -0.02 0.39 0.00 0.00 0.08 0.00 0.02 -0.34 15 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.6193 3324.8038 3379.8372 Red. masses -- 1.0557 1.0646 1.1151 Frc consts -- 6.8461 6.9338 7.5050 IR Inten -- 31.0606 0.9989 0.0001 Raman Activ -- 0.3048 362.8016 23.3582 Depolar (P) -- 0.7465 0.0786 0.7500 Depolar (U) -- 0.8548 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.06 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9595 3396.9166 3403.7645 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5215 7.5735 7.6033 IR Inten -- 1.5570 12.4343 40.2450 Raman Activ -- 36.1614 92.0312 97.3179 Depolar (P) -- 0.7500 0.7500 0.6062 Depolar (U) -- 0.8571 0.8571 0.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92937 480.12845 758.19725 X 1.00000 0.00032 -0.00001 Y -0.00032 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18040 0.11424 Rotational constants (GHZ): 4.53533 3.75887 2.38031 1 imaginary frequencies ignored. Zero-point vibrational energy 398757.2 (Joules/Mol) 95.30527 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.06 549.57 568.59 635.44 660.50 (Kelvin) 661.43 710.91 1235.09 1245.21 1254.63 1274.84 1411.75 1561.40 1591.18 1610.38 1627.62 1670.04 1672.71 1709.55 1723.84 1753.04 2009.57 2018.94 2039.82 2048.49 2277.73 2301.78 2404.93 2427.49 2427.55 2514.77 4751.23 4752.32 4758.97 4761.30 4773.31 4783.65 4862.83 4868.76 4887.40 4897.25 Zero-point correction= 0.151879 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450924 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444350 Sum of electronic and thermal Free Energies= -231.479770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.562 74.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.061 15.600 8.946 Vibration 1 0.620 1.897 2.610 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256655D-56 -56.590651 -130.304790 Total V=0 0.185572D+14 13.268512 30.551878 Vib (Bot) 0.644514D-69 -69.190768 -159.317630 Vib (Bot) 1 0.130597D+01 0.115933 0.266946 Vib (Bot) 2 0.472691D+00 -0.325422 -0.749313 Vib (Bot) 3 0.452597D+00 -0.344288 -0.792753 Vib (Bot) 4 0.390905D+00 -0.407929 -0.939291 Vib (Bot) 5 0.370787D+00 -0.430875 -0.992127 Vib (Bot) 6 0.370074D+00 -0.431712 -0.994053 Vib (Bot) 7 0.334359D+00 -0.475786 -1.095539 Vib (V=0) 0.466010D+01 0.668395 1.539037 Vib (V=0) 1 0.189841D+01 0.278390 0.641018 Vib (V=0) 2 0.118807D+01 0.074841 0.172328 Vib (V=0) 3 0.117442D+01 0.069824 0.160776 Vib (V=0) 4 0.113467D+01 0.054870 0.126342 Vib (V=0) 5 0.112248D+01 0.050179 0.115542 Vib (V=0) 6 0.112206D+01 0.050015 0.115163 Vib (V=0) 7 0.110150D+01 0.041983 0.096668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136245D+06 5.134319 11.822207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007346 -0.000038108 -0.000006733 2 6 -0.000046449 -0.000055788 0.000044309 3 6 0.000024925 0.000116794 -0.000006401 4 6 -0.000028394 0.000043325 0.000008705 5 6 -0.000046204 0.000090901 0.000022149 6 6 0.000040996 -0.000120343 -0.000004782 7 1 0.000006532 0.000015615 0.000025365 8 1 -0.000046993 -0.000021409 0.000005909 9 1 -0.000009908 0.000022726 0.000027513 10 1 0.000012323 -0.000008516 -0.000026478 11 1 -0.000003665 -0.000009709 -0.000016646 12 1 0.000011122 -0.000017649 -0.000022833 13 1 0.000013059 -0.000021843 0.000002462 14 1 0.000034762 0.000010936 -0.000041134 15 1 0.000014480 -0.000009519 -0.000009490 16 1 0.000016069 0.000002588 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120343 RMS 0.000036664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151949 RMS 0.000025557 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 --- -0.07800 0.00294 0.00917 0.01564 0.01654 Eigenvalues --- 0.01702 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06445 Eigenvalues --- 0.06457 0.06622 0.06645 0.06913 0.07536 Eigenvalues --- 0.08520 0.08741 0.10154 0.13076 0.13197 Eigenvalues --- 0.14247 0.16304 0.22104 0.38584 0.38621 Eigenvalues --- 0.38973 0.39094 0.39281 0.39612 0.39767 Eigenvalues --- 0.39802 0.39883 0.40189 0.40269 0.48042 Eigenvalues --- 0.48529 0.57805 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.55527 -0.55521 0.14993 -0.14992 0.14987 R13 D34 D41 D21 D6 1 -0.14986 -0.11747 -0.11745 0.11744 0.11734 Angle between quadratic step and forces= 73.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033554 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00005 0.00000 0.00010 0.00010 2.61055 R2 4.04410 0.00000 0.00000 -0.00012 -0.00012 4.04398 R3 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R4 2.02998 0.00003 0.00000 0.00006 0.00006 2.03003 R5 2.61031 0.00014 0.00000 0.00024 0.00024 2.61055 R6 2.03395 0.00004 0.00000 0.00010 0.00010 2.03404 R7 4.04401 0.00000 0.00000 -0.00003 -0.00003 4.04398 R8 2.02950 -0.00003 0.00000 -0.00006 -0.00006 2.02944 R9 2.02991 0.00005 0.00000 0.00013 0.00013 2.03003 R10 2.61051 0.00003 0.00000 0.00005 0.00005 2.61055 R11 2.02999 0.00002 0.00000 0.00005 0.00005 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61028 0.00015 0.00000 0.00027 0.00027 2.61055 R14 2.03398 0.00003 0.00000 0.00006 0.00006 2.03404 R15 2.02997 0.00003 0.00000 0.00006 0.00006 2.03003 R16 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 A1 1.80434 0.00001 0.00000 0.00008 0.00008 1.80442 A2 2.08829 -0.00001 0.00000 -0.00019 -0.00019 2.08810 A3 2.07420 0.00001 0.00000 0.00019 0.00019 2.07439 A4 1.76425 -0.00001 0.00000 -0.00019 -0.00019 1.76406 A5 1.59506 0.00000 0.00000 0.00006 0.00006 1.59512 A6 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A7 2.12374 -0.00001 0.00000 0.00005 0.00005 2.12379 A8 2.04999 -0.00001 0.00000 -0.00009 -0.00009 2.04989 A9 2.04980 0.00002 0.00000 0.00009 0.00009 2.04989 A10 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A11 2.08819 0.00000 0.00000 -0.00009 -0.00009 2.08810 A12 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A13 1.76403 -0.00001 0.00000 0.00003 0.00003 1.76406 A14 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A15 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A16 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A17 1.59521 -0.00001 0.00000 -0.00009 -0.00009 1.59512 A18 1.76382 0.00001 0.00000 0.00024 0.00024 1.76406 A19 2.07456 0.00000 0.00000 -0.00018 -0.00018 2.07439 A20 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A21 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A22 2.12396 0.00000 0.00000 -0.00017 -0.00017 2.12379 A23 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04989 A24 2.04970 0.00002 0.00000 0.00020 0.00020 2.04989 A25 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A26 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76429 -0.00001 0.00000 -0.00023 -0.00023 1.76406 A28 2.07447 0.00000 0.00000 -0.00008 -0.00008 2.07439 A29 2.08794 0.00001 0.00000 0.00016 0.00016 2.08810 A30 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 D1 1.13061 -0.00001 0.00000 -0.00046 -0.00046 1.13015 D2 -1.63736 -0.00001 0.00000 -0.00064 -0.00064 -1.63801 D3 3.07268 -0.00002 0.00000 -0.00073 -0.00073 3.07194 D4 0.30471 -0.00002 0.00000 -0.00092 -0.00092 0.30379 D5 -0.60035 -0.00001 0.00000 -0.00064 -0.00064 -0.60100 D6 2.91486 -0.00002 0.00000 -0.00083 -0.00083 2.91404 D7 -0.00055 -0.00001 0.00000 0.00055 0.00055 0.00000 D8 -2.09732 -0.00001 0.00000 0.00063 0.00063 -2.09669 D9 2.17006 0.00000 0.00000 0.00064 0.00064 2.17070 D10 -2.17151 0.00000 0.00000 0.00081 0.00081 -2.17070 D11 2.01491 0.00000 0.00000 0.00088 0.00088 2.01580 D12 -0.00090 0.00001 0.00000 0.00090 0.00090 0.00000 D13 2.09591 0.00000 0.00000 0.00078 0.00078 2.09669 D14 -0.00086 0.00000 0.00000 0.00086 0.00086 0.00000 D15 -2.01667 0.00001 0.00000 0.00087 0.00087 -2.01580 D16 -1.13022 -0.00001 0.00000 0.00007 0.00007 -1.13015 D17 -3.07198 0.00000 0.00000 0.00003 0.00003 -3.07194 D18 0.60088 0.00000 0.00000 0.00012 0.00012 0.60100 D19 1.63779 -0.00001 0.00000 0.00022 0.00022 1.63801 D20 -0.30397 0.00000 0.00000 0.00018 0.00018 -0.30379 D21 -2.91430 0.00000 0.00000 0.00026 0.00026 -2.91404 D22 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D23 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D24 -2.17064 0.00000 0.00000 -0.00006 -0.00006 -2.17070 D25 2.17059 0.00000 0.00000 0.00011 0.00011 2.17070 D26 -2.01570 -0.00001 0.00000 -0.00010 -0.00010 -2.01580 D27 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D28 -2.09677 0.00000 0.00000 0.00008 0.00008 -2.09669 D29 0.00013 -0.00001 0.00000 -0.00013 -0.00013 0.00000 D30 2.01594 -0.00001 0.00000 -0.00015 -0.00015 2.01580 D31 1.13021 -0.00001 0.00000 -0.00006 -0.00006 1.13015 D32 -1.63764 -0.00002 0.00000 -0.00036 -0.00036 -1.63801 D33 -0.60109 0.00000 0.00000 0.00009 0.00009 -0.60100 D34 2.91424 -0.00001 0.00000 -0.00021 -0.00021 2.91404 D35 3.07165 0.00001 0.00000 0.00029 0.00029 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.12981 -0.00001 0.00000 -0.00034 -0.00034 -1.13015 D38 0.60134 -0.00001 0.00000 -0.00035 -0.00035 0.60100 D39 -3.07179 0.00000 0.00000 -0.00015 -0.00015 -3.07194 D40 1.63807 -0.00001 0.00000 -0.00007 -0.00007 1.63801 D41 -2.91396 -0.00001 0.00000 -0.00008 -0.00008 -2.91403 D42 -0.30391 0.00001 0.00000 0.00012 0.00012 -0.30379 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.070445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0763 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.074 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0002 ! ! R14 R(5,9) 1.0763 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3811 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.65 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8428 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0841 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3903 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6841 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6811 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4555 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.445 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3817 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6445 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.849 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0715 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3949 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6876 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3848 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.399 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0595 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8637 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.633 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6876 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6938 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4471 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.439 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3838 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3939 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0863 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8581 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.63 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.779 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.814 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0514 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4583 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3978 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0092 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0315 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1674 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.335 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4181 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.446 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0515 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0869 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.049 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5466 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7569 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0112 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4278 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8383 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4161 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9771 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0097 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1337 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3686 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3658 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4908 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0068 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.136 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0074 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5051 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7564 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8301 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4398 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9737 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9925 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7334 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4544 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0008 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8547 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9575 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|JD2613|16-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-4.7400519363,-1.7190990298,-0.5965313053|C,- 5.4773392961,-0.5519519787,-0.6457305431|C,-4.9317508911,0.6320730116, -1.1022932302|C,-3.4124426633,1.0662836786,0.340884913|C,-3.5042043088 ,0.0120551243,1.2288629735|C,-3.2212102116,-1.2849656596,0.8472306782| H,-5.1765753114,-2.6059533335,-0.1766714923|H,-6.3459215885,-0.4866431 608,-0.0134622508|H,-4.1215444734,0.1493022565,2.0998128467|H,-2.44682 03378,-1.4548806437,0.1223972986|H,-3.3652523913,-2.0875079414,1.54618 17675|H,-4.0027289587,-1.8987161063,-1.3568193887|H,-5.513933943,1.533 842126,-1.0665328765|H,-4.2066011526,0.5972998325,-1.8940071501|H,-2.6 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 17:58:21 2015.